Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610390/Gau-1116.inp" -scrdir="/scratch/webmo-5066/610390/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1117. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 5-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- C19H17P ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 13 B17 14 A16 15 D15 0 H 18 B18 13 A17 14 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 16 A20 17 D19 0 H 14 B22 15 A21 16 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 24 B28 25 A27 26 D26 0 H 29 B29 24 A28 25 D27 0 H 28 B30 29 A29 24 D28 0 H 27 B31 26 A30 25 D29 0 H 26 B32 25 A31 24 D30 0 H 25 B33 26 A32 27 D31 0 C 1 B34 2 A33 3 D32 0 H 35 B35 1 A34 2 D33 0 H 35 B36 1 A35 2 D34 0 Variables: B1 1.83 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.83 B13 1.4245 B14 1.4245 B15 1.4245 B16 1.4245 B17 1.4245 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.09 B23 1.83 B24 1.4245 B25 1.4245 B26 1.4245 B27 1.4245 B28 1.4245 B29 1.09 B30 1.09 B31 1.09 B32 1.09 B33 1.09 B34 1.5555 B35 1.09 B36 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 109.47122 A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 109.47122 A23 120. A24 120. A25 120. A26 120. A27 120. A28 120. A29 120. A30 120. A31 120. A32 120. A33 109.47122 A34 120. A35 120. D1 -180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 -180. D9 -180. D10 -60. D11 0. D12 -180. D13 0. D14 0. D15 0. D16 180. D17 -180. D18 180. D19 -180. D20 180. D21 -180. D22 180. D23 180. D24 0. D25 0. D26 0. D27 -180. D28 180. D29 -180. D30 180. D31 180. D32 60. D33 30. D34 -150. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.83 estimate D2E/DX2 ! ! R2 R(1,13) 1.83 estimate D2E/DX2 ! ! R3 R(1,24) 1.83 estimate D2E/DX2 ! ! R4 R(1,35) 1.5555 estimate D2E/DX2 ! ! R5 R(2,3) 1.4245 estimate D2E/DX2 ! ! R6 R(2,7) 1.4245 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,12) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,11) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,10) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,9) 1.09 estimate D2E/DX2 ! ! R15 R(7,8) 1.09 estimate D2E/DX2 ! ! R16 R(13,14) 1.4245 estimate D2E/DX2 ! ! R17 R(13,18) 1.4245 estimate D2E/DX2 ! ! R18 R(14,15) 1.4245 estimate D2E/DX2 ! ! R19 R(14,23) 1.09 estimate D2E/DX2 ! ! R20 R(15,16) 1.4245 estimate D2E/DX2 ! ! R21 R(15,22) 1.09 estimate D2E/DX2 ! ! R22 R(16,17) 1.4245 estimate D2E/DX2 ! ! R23 R(16,21) 1.09 estimate D2E/DX2 ! ! R24 R(17,18) 1.4245 estimate D2E/DX2 ! ! R25 R(17,20) 1.09 estimate D2E/DX2 ! ! R26 R(18,19) 1.09 estimate D2E/DX2 ! ! R27 R(24,25) 1.4245 estimate D2E/DX2 ! ! R28 R(24,29) 1.4245 estimate D2E/DX2 ! ! R29 R(25,26) 1.4245 estimate D2E/DX2 ! ! R30 R(25,34) 1.09 estimate D2E/DX2 ! ! R31 R(26,27) 1.4245 estimate D2E/DX2 ! ! R32 R(26,33) 1.09 estimate D2E/DX2 ! ! R33 R(27,28) 1.4245 estimate D2E/DX2 ! ! R34 R(27,32) 1.09 estimate D2E/DX2 ! ! R35 R(28,29) 1.4245 estimate D2E/DX2 ! ! R36 R(28,31) 1.09 estimate D2E/DX2 ! ! R37 R(29,30) 1.09 estimate D2E/DX2 ! ! R38 R(35,36) 1.09 estimate D2E/DX2 ! ! R39 R(35,37) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,24) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,35) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,24) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,35) 109.4712 estimate D2E/DX2 ! ! A6 A(24,1,35) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.0 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A24 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A25 A(1,13,14) 120.0 estimate D2E/DX2 ! ! A26 A(1,13,18) 120.0 estimate D2E/DX2 ! ! A27 A(14,13,18) 120.0 estimate D2E/DX2 ! ! A28 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A29 A(13,14,23) 120.0 estimate D2E/DX2 ! ! A30 A(15,14,23) 120.0 estimate D2E/DX2 ! ! A31 A(14,15,16) 120.0 estimate D2E/DX2 ! ! A32 A(14,15,22) 120.0 estimate D2E/DX2 ! ! A33 A(16,15,22) 120.0 estimate D2E/DX2 ! ! A34 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A35 A(15,16,21) 120.0 estimate D2E/DX2 ! ! A36 A(17,16,21) 120.0 estimate D2E/DX2 ! ! A37 A(16,17,18) 120.0 estimate D2E/DX2 ! ! A38 A(16,17,20) 120.0 estimate D2E/DX2 ! ! A39 A(18,17,20) 120.0 estimate D2E/DX2 ! ! A40 A(13,18,17) 120.0 estimate D2E/DX2 ! ! A41 A(13,18,19) 120.0 estimate D2E/DX2 ! ! A42 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A43 A(1,24,25) 120.0 estimate D2E/DX2 ! ! A44 A(1,24,29) 120.0 estimate D2E/DX2 ! ! A45 A(25,24,29) 120.0 estimate D2E/DX2 ! ! A46 A(24,25,26) 120.0 estimate D2E/DX2 ! ! A47 A(24,25,34) 120.0 estimate D2E/DX2 ! ! A48 A(26,25,34) 120.0 estimate D2E/DX2 ! ! A49 A(25,26,27) 120.0 estimate D2E/DX2 ! ! A50 A(25,26,33) 120.0 estimate D2E/DX2 ! ! A51 A(27,26,33) 120.0 estimate D2E/DX2 ! ! A52 A(26,27,28) 120.0 estimate D2E/DX2 ! ! A53 A(26,27,32) 120.0 estimate D2E/DX2 ! ! A54 A(28,27,32) 120.0 estimate D2E/DX2 ! ! A55 A(27,28,29) 120.0 estimate D2E/DX2 ! ! A56 A(27,28,31) 120.0 estimate D2E/DX2 ! ! A57 A(29,28,31) 120.0 estimate D2E/DX2 ! ! A58 A(24,29,28) 120.0 estimate D2E/DX2 ! ! A59 A(24,29,30) 120.0 estimate D2E/DX2 ! ! A60 A(28,29,30) 120.0 estimate D2E/DX2 ! ! A61 A(1,35,36) 120.0 estimate D2E/DX2 ! ! A62 A(1,35,37) 120.0 estimate D2E/DX2 ! ! A63 A(36,35,37) 120.0 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 120.0 estimate D2E/DX2 ! ! D3 D(24,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(24,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(35,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(35,1,2,7) -120.0 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,13,18) 180.0 estimate D2E/DX2 ! ! D9 D(24,1,13,14) 120.0 estimate D2E/DX2 ! ! D10 D(24,1,13,18) -60.0 estimate D2E/DX2 ! ! D11 D(35,1,13,14) -120.0 estimate D2E/DX2 ! ! D12 D(35,1,13,18) 60.0 estimate D2E/DX2 ! ! D13 D(2,1,24,25) 180.0 estimate D2E/DX2 ! ! D14 D(2,1,24,29) 0.0 estimate D2E/DX2 ! ! D15 D(13,1,24,25) 60.0 estimate D2E/DX2 ! ! D16 D(13,1,24,29) -120.0 estimate D2E/DX2 ! ! D17 D(35,1,24,25) -60.0 estimate D2E/DX2 ! ! D18 D(35,1,24,29) 120.0 estimate D2E/DX2 ! ! D19 D(2,1,35,36) 30.0 estimate D2E/DX2 ! ! D20 D(2,1,35,37) -150.0 estimate D2E/DX2 ! ! D21 D(13,1,35,36) 150.0 estimate D2E/DX2 ! ! D22 D(13,1,35,37) -30.0 estimate D2E/DX2 ! ! D23 D(24,1,35,36) -90.0 estimate D2E/DX2 ! ! D24 D(24,1,35,37) 90.0 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D26 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D27 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D28 D(7,2,3,12) 180.0 estimate D2E/DX2 ! ! D29 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D30 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D31 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D32 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D33 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D34 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D35 D(12,3,4,5) -180.0 estimate D2E/DX2 ! ! D36 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D38 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D39 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D40 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D41 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D42 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D43 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D44 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D45 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D46 D(5,6,7,8) -180.0 estimate D2E/DX2 ! ! D47 D(9,6,7,2) -180.0 estimate D2E/DX2 ! ! D48 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D49 D(1,13,14,15) -180.0 estimate D2E/DX2 ! ! D50 D(1,13,14,23) 0.0 estimate D2E/DX2 ! ! D51 D(18,13,14,15) 0.0 estimate D2E/DX2 ! ! D52 D(18,13,14,23) 180.0 estimate D2E/DX2 ! ! D53 D(1,13,18,17) 180.0 estimate D2E/DX2 ! ! D54 D(1,13,18,19) 0.0 estimate D2E/DX2 ! ! D55 D(14,13,18,17) 0.0 estimate D2E/DX2 ! ! D56 D(14,13,18,19) 180.0 estimate D2E/DX2 ! ! D57 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D58 D(13,14,15,22) 180.0 estimate D2E/DX2 ! ! D59 D(23,14,15,16) 180.0 estimate D2E/DX2 ! ! D60 D(23,14,15,22) 0.0 estimate D2E/DX2 ! ! D61 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D62 D(14,15,16,21) 180.0 estimate D2E/DX2 ! ! D63 D(22,15,16,17) -180.0 estimate D2E/DX2 ! ! D64 D(22,15,16,21) 0.0 estimate D2E/DX2 ! ! D65 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D66 D(15,16,17,20) -180.0 estimate D2E/DX2 ! ! D67 D(21,16,17,18) -180.0 estimate D2E/DX2 ! ! D68 D(21,16,17,20) 0.0 estimate D2E/DX2 ! ! D69 D(16,17,18,13) 0.0 estimate D2E/DX2 ! ! D70 D(16,17,18,19) -180.0 estimate D2E/DX2 ! ! D71 D(20,17,18,13) 180.0 estimate D2E/DX2 ! ! D72 D(20,17,18,19) 0.0 estimate D2E/DX2 ! ! D73 D(1,24,25,26) 180.0 estimate D2E/DX2 ! ! D74 D(1,24,25,34) 0.0 estimate D2E/DX2 ! ! D75 D(29,24,25,26) 0.0 estimate D2E/DX2 ! ! D76 D(29,24,25,34) 180.0 estimate D2E/DX2 ! ! D77 D(1,24,29,28) -180.0 estimate D2E/DX2 ! ! D78 D(1,24,29,30) 0.0 estimate D2E/DX2 ! ! D79 D(25,24,29,28) 0.0 estimate D2E/DX2 ! ! D80 D(25,24,29,30) 180.0 estimate D2E/DX2 ! ! D81 D(24,25,26,27) 0.0 estimate D2E/DX2 ! ! D82 D(24,25,26,33) 180.0 estimate D2E/DX2 ! ! D83 D(34,25,26,27) 180.0 estimate D2E/DX2 ! ! D84 D(34,25,26,33) 0.0 estimate D2E/DX2 ! ! D85 D(25,26,27,28) 0.0 estimate D2E/DX2 ! ! D86 D(25,26,27,32) 180.0 estimate D2E/DX2 ! ! D87 D(33,26,27,28) 180.0 estimate D2E/DX2 ! ! D88 D(33,26,27,32) 0.0 estimate D2E/DX2 ! ! D89 D(26,27,28,29) 0.0 estimate D2E/DX2 ! ! D90 D(26,27,28,31) 180.0 estimate D2E/DX2 ! ! D91 D(32,27,28,29) 180.0 estimate D2E/DX2 ! ! D92 D(32,27,28,31) 0.0 estimate D2E/DX2 ! ! D93 D(27,28,29,24) 0.0 estimate D2E/DX2 ! ! D94 D(27,28,29,30) 180.0 estimate D2E/DX2 ! ! D95 D(31,28,29,24) 180.0 estimate D2E/DX2 ! ! D96 D(31,28,29,30) 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= 208 maximum allowed number of steps= 222. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.830000 3 6 0 1.233653 0.000000 2.542250 4 6 0 1.233653 0.000000 3.966750 5 6 0 0.000000 -0.000000 4.679000 6 6 0 -1.233653 -0.000000 3.966750 7 6 0 -1.233653 0.000000 2.542250 8 1 0 -2.177621 0.000000 1.997250 9 1 0 -2.177621 -0.000000 4.511750 10 1 0 0.000000 -0.000000 5.769000 11 1 0 2.177621 0.000000 4.511750 12 1 0 2.177621 -0.000000 1.997250 13 6 0 0.862670 1.494189 -0.610000 14 6 0 1.404037 2.431863 0.315683 15 6 0 2.075553 3.594963 -0.159151 16 6 0 2.205702 3.820388 -1.559667 17 6 0 1.664335 2.882713 -2.485349 18 6 0 0.992819 1.719613 -2.010516 19 1 0 0.578576 1.002123 -2.718831 20 1 0 1.763923 3.055203 -3.556997 21 1 0 2.719533 4.710369 -1.923000 22 1 0 2.489796 4.312454 0.549164 23 1 0 1.304449 2.259373 1.387331 24 6 0 -1.725341 0.000000 -0.610000 25 6 0 -1.985639 0.000000 -2.010516 26 6 0 -3.328670 0.000000 -2.485349 27 6 0 -4.411404 -0.000000 -1.559667 28 6 0 -4.151105 -0.000000 -0.159151 29 6 0 -2.808074 -0.000000 0.315683 30 1 0 -2.608899 -0.000000 1.387331 31 1 0 -4.979592 -0.000000 0.549164 32 1 0 -5.439065 -0.000000 -1.923000 33 1 0 -3.527845 0.000000 -3.556997 34 1 0 -1.157152 0.000000 -2.718831 35 6 0 0.733270 -1.270060 -0.518500 36 1 0 0.717685 -2.187035 0.070580 37 1 0 1.262685 -1.243067 -1.470913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830000 0.000000 3 C 2.825763 1.424500 0.000000 4 C 4.154155 2.467306 1.424500 0.000000 5 C 4.679000 2.849000 2.467306 1.424500 0.000000 6 C 4.154155 2.467306 2.849000 2.467306 1.424500 7 C 2.825763 1.424500 2.467306 2.849000 2.467306 8 H 2.954833 2.184034 3.454536 3.939000 3.454536 9 H 5.009783 3.454536 3.939000 3.454536 2.184034 10 H 5.769000 3.939000 3.454536 2.184034 1.090000 11 H 5.009783 3.454536 2.184034 1.090000 2.184034 12 H 2.954833 2.184034 1.090000 2.184034 3.454536 13 C 1.830000 2.988377 3.508120 4.828754 5.563301 14 C 2.825763 3.190366 3.301605 4.390135 5.188817 15 C 4.154155 4.603086 4.574945 5.536751 6.374902 16 C 4.679000 5.563301 5.689109 6.788337 7.640775 17 C 4.154155 5.449980 5.811392 7.079909 7.899870 18 C 2.825763 4.323462 4.872653 6.224370 6.977993 19 H 2.954833 4.693704 5.395586 6.791934 7.487783 20 H 5.009783 6.439366 6.842242 8.137704 8.959762 21 H 5.769000 6.608210 6.658368 7.686649 8.553937 22 H 5.009783 5.141681 4.914015 5.644027 6.469303 23 H 2.954833 2.646188 2.538428 3.429750 4.200172 24 C 1.830000 2.988377 4.323462 5.449980 5.563301 25 C 2.825763 4.323462 5.575977 6.789076 6.977993 26 C 4.154155 5.449980 6.789076 7.902176 7.899870 27 C 4.679000 5.563301 6.977993 7.899870 7.640775 28 C 4.154155 4.603086 6.024383 6.783707 6.374902 29 C 2.825763 3.190366 4.614451 5.446637 5.188817 30 H 2.954833 2.646188 4.012362 4.628025 4.200172 31 H 5.009783 5.141681 6.525091 7.091143 6.469303 32 H 5.769000 6.608210 8.028925 8.900243 8.553937 33 H 5.009783 6.439366 7.737744 8.903855 8.959762 34 H 2.954833 4.693704 5.778834 7.100207 7.487783 35 C 1.555500 2.768789 3.351362 4.688380 5.400439 36 H 2.302862 2.897198 3.340434 4.497720 5.151284 37 H 2.302862 3.746414 4.201373 5.578014 6.400080 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 H 2.184034 3.454536 4.355242 2.514500 0.000000 11 H 3.454536 3.939000 5.029000 4.355242 2.514500 12 H 3.939000 3.454536 4.355242 5.029000 4.355242 13 C 5.251077 4.069871 4.274778 6.140708 6.608210 14 C 5.118756 4.222437 4.644341 6.029031 6.133836 15 C 6.395128 5.583204 5.971876 7.268463 7.237033 16 C 7.547569 6.576492 6.816196 8.406603 8.553937 17 C 7.637929 6.479593 6.569959 8.487052 8.900243 18 C 6.606206 5.351815 5.391748 7.453101 8.028925 19 H 6.998958 5.653972 5.553583 7.802703 8.566345 20 H 8.656010 7.451211 7.464563 9.485500 9.970954 21 H 8.514952 7.599586 7.844619 9.358189 9.420738 22 H 6.643886 6.036035 6.517591 7.488933 7.214085 23 H 4.266162 3.588951 4.195424 5.195342 5.099547 24 C 4.603086 3.190366 2.646188 5.141681 6.608210 25 C 6.024383 4.614451 4.012362 6.525091 8.028925 26 C 6.783707 5.446637 4.628025 7.091143 8.900243 27 C 6.374902 5.188817 4.200172 6.469303 8.553937 28 C 5.053176 3.976065 2.923133 5.070696 7.237033 29 C 3.976065 2.726977 1.795867 4.243165 6.133836 30 H 2.923133 1.795867 0.746996 3.154045 5.099547 31 H 5.070696 4.243165 3.154045 4.853157 7.214085 32 H 7.237033 6.133836 5.099547 7.214085 9.420738 33 H 7.865754 6.516451 5.716010 8.180941 9.970954 34 H 6.686018 5.261637 4.825223 7.302236 8.566345 35 C 5.059576 3.853574 4.051584 5.948929 6.456268 36 H 4.875550 3.834058 4.108282 5.734973 6.145745 37 H 6.111064 4.886962 5.040742 7.012359 7.453585 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 C 5.494908 3.280160 0.000000 14 C 4.911148 3.056151 1.424500 0.000000 15 C 5.895039 4.193357 2.467306 1.424500 0.000000 16 C 7.173441 5.219943 2.849000 2.467306 1.424500 17 C 7.585044 5.354175 2.467306 2.849000 2.467306 18 C 6.848414 4.519183 1.424500 2.467306 2.849000 19 H 7.472783 5.079627 2.184034 3.454536 3.939000 20 H 8.637714 6.352565 3.454536 3.939000 3.454536 21 H 7.992950 6.152203 3.939000 3.454536 2.184034 22 H 5.864878 4.559787 3.454536 2.184034 1.090000 23 H 3.953377 2.497838 2.184034 1.090000 2.184034 24 C 6.439366 4.693704 2.988377 4.069871 5.251077 25 C 7.737744 5.778834 3.508120 4.776511 5.731020 26 C 8.903855 7.100207 4.828754 6.013174 6.894968 27 C 8.959762 7.487783 5.563301 6.576492 7.547569 28 C 7.865754 6.686018 5.251077 6.082683 7.189926 29 C 6.516451 5.261637 4.069871 4.863727 6.082683 30 H 5.716010 4.825223 4.274778 4.813112 6.104052 31 H 8.180941 7.302236 6.140708 6.835144 7.949877 32 H 9.970954 8.566345 6.608210 7.599586 8.514952 33 H 9.882157 7.962538 5.494908 6.725702 7.474436 34 H 7.962538 5.775996 3.280160 4.656385 5.470475 35 C 5.385408 3.166734 2.768789 3.853574 5.059576 36 H 5.161252 3.259845 3.746414 4.676043 5.943743 37 H 6.178558 3.796114 2.897198 4.088645 5.078190 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 H 3.454536 2.184034 1.090000 0.000000 20 H 2.184034 1.090000 2.184034 2.514500 0.000000 21 H 1.090000 2.184034 3.454536 4.355242 2.514500 22 H 2.184034 3.454536 3.939000 5.029000 4.355242 23 H 3.454536 3.939000 3.454536 4.355242 5.029000 24 C 5.563301 4.828754 3.508120 3.280160 5.494908 25 C 5.689109 4.675233 3.439227 2.842737 5.077901 26 C 6.788337 5.765426 4.675233 4.040462 6.034666 27 C 7.640775 6.788337 5.689109 5.219943 7.173441 28 C 7.547569 6.894968 5.731020 5.470475 7.474436 29 C 6.576492 6.013174 4.776511 4.656385 6.725702 30 H 6.816196 6.447342 5.241642 5.293846 7.273391 31 H 8.406603 7.852393 6.721513 6.525126 8.465803 32 H 8.553937 7.686649 6.658368 6.152203 7.992950 33 H 7.173441 6.034666 5.077901 4.309230 6.110407 34 H 5.219943 4.040462 2.842737 2.004246 4.309230 35 C 5.400439 4.688380 3.351362 3.166734 5.385408 36 H 6.400080 5.755976 4.434925 4.239208 6.460262 37 H 5.151284 4.267606 3.023487 2.658229 4.803969 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 H 4.355242 2.514500 0.000000 24 C 6.608210 6.140708 4.274777 0.000000 25 C 6.658368 6.721513 5.241642 1.424500 0.000000 26 C 7.686649 7.852393 6.447341 2.467306 1.424500 27 C 8.553937 8.406603 6.816196 2.849000 2.467306 28 C 8.514952 7.949877 6.104052 2.467306 2.849000 29 C 7.599586 6.835144 4.813112 1.424500 2.467306 30 H 7.844619 6.730265 4.518746 2.184034 3.454536 31 H 9.358189 8.624907 6.730265 3.454536 3.939000 32 H 9.420738 9.358189 7.844619 3.939000 3.454536 33 H 7.992950 8.465803 7.273391 3.454536 2.184034 34 H 6.152203 6.525126 5.293846 2.184034 1.090000 35 C 6.456268 5.948929 4.051584 2.768789 3.351362 36 H 7.453585 6.753723 4.674256 3.348833 4.052412 37 H 6.145745 6.037410 4.520884 3.348833 3.519658 26 27 28 29 30 26 C 0.000000 27 C 1.424500 0.000000 28 C 2.467306 1.424500 0.000000 29 C 2.849000 2.467306 1.424500 0.000000 30 H 3.939000 3.454536 2.184034 1.090000 0.000000 31 H 3.454536 2.184034 1.090000 2.184034 2.514500 32 H 2.184034 1.090000 2.184034 3.454536 4.355242 33 H 1.090000 2.184034 3.454536 3.939000 5.029000 34 H 2.184034 3.454536 3.939000 3.454536 4.355242 35 C 4.688380 5.400439 5.059576 3.853574 4.051584 36 H 5.262023 5.809335 5.342380 4.156221 4.193223 37 H 4.863624 5.809335 5.707457 4.616083 4.970306 31 32 33 34 35 31 H 0.000000 32 H 2.514500 0.000000 33 H 4.355242 2.514500 0.000000 34 H 5.029000 4.355242 2.514500 0.000000 35 C 5.948929 6.456268 5.385408 3.166734 0.000000 36 H 6.121367 6.831036 5.997246 4.009856 1.090000 37 H 6.677721 6.831036 5.370861 2.993013 1.090000 36 37 36 H 0.000000 37 H 1.887935 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 0.046101 0.041415 0.836166 2 6 0 -1.681271 -0.298409 0.336561 3 6 0 -2.718027 0.610845 0.693764 4 6 0 -4.062640 0.346320 0.304864 5 6 0 -4.370497 -0.827459 -0.441237 6 6 0 -3.333741 -1.736713 -0.798440 7 6 0 -1.989128 -1.472188 -0.409540 8 1 0 -1.195822 -2.167932 -0.682865 9 1 0 -3.569307 -2.634866 -1.369342 10 1 0 -5.399369 -1.029868 -0.738816 11 1 0 -4.855946 1.042064 0.578188 12 1 0 -2.482461 1.508998 1.264666 13 6 0 0.587357 1.634198 0.115760 14 6 0 -0.308084 2.390764 -0.693556 15 6 0 0.113238 3.630611 -1.254331 16 6 0 1.430002 4.113892 -1.005790 17 6 0 2.325443 3.357326 -0.196474 18 6 0 1.904121 2.117479 0.364301 19 1 0 2.589296 1.538570 0.983574 20 1 0 3.333006 3.727123 -0.006295 21 1 0 1.752389 5.062598 -1.434884 22 1 0 -0.571937 4.209520 -1.873604 23 1 0 -1.315647 2.020967 -0.883735 24 6 0 1.131598 -1.301935 0.231181 25 6 0 2.530470 -1.261622 0.497135 26 6 0 3.375437 -2.307307 0.026206 27 6 0 2.821532 -3.393305 -0.710678 28 6 0 1.422660 -3.433618 -0.976632 29 6 0 0.577693 -2.387933 -0.505703 30 1 0 -0.492697 -2.418780 -0.709206 31 1 0 0.998822 -4.264603 -1.540482 32 1 0 3.468084 -4.193442 -1.071024 33 1 0 4.445827 -2.276460 0.229709 34 1 0 2.954308 -0.430637 1.060984 35 6 0 0.131628 0.118249 2.387411 36 1 0 -0.555019 -0.465302 3.000667 37 1 0 0.878208 0.755640 2.861173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3331921 0.3218337 0.1892371 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1555.7395602778 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.37D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.39412133 A.U. after 15 cycles NFock= 15 Conv=0.99D-08 -V/T= 2.0083 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.12141 -10.21008 -10.20873 -10.20850 -10.20729 Alpha occ. eigenvalues -- -10.20560 -10.20473 -10.20427 -10.20245 -10.20192 Alpha occ. eigenvalues -- -10.20171 -10.20124 -10.19932 -10.19813 -10.19648 Alpha occ. eigenvalues -- -10.19645 -10.19603 -10.19281 -10.18607 -10.09260 Alpha occ. eigenvalues -- -6.58620 -4.74956 -4.74758 -4.74635 -0.85933 Alpha occ. eigenvalues -- -0.84366 -0.83826 -0.78341 -0.76877 -0.74579 Alpha occ. eigenvalues -- -0.73983 -0.73596 -0.73306 -0.69952 -0.65132 Alpha occ. eigenvalues -- -0.61449 -0.60599 -0.59982 -0.59398 -0.59179 Alpha occ. eigenvalues -- -0.55760 -0.53310 -0.51191 -0.50423 -0.47771 Alpha occ. eigenvalues -- -0.45816 -0.45314 -0.45017 -0.44587 -0.43773 Alpha occ. eigenvalues -- -0.43571 -0.42380 -0.41946 -0.41018 -0.39024 Alpha occ. eigenvalues -- -0.38577 -0.37814 -0.37056 -0.36497 -0.36083 Alpha occ. eigenvalues -- -0.35578 -0.35117 -0.33880 -0.33544 -0.32199 Alpha occ. eigenvalues -- -0.28767 -0.26107 -0.25688 -0.25364 -0.25045 Alpha occ. eigenvalues -- -0.24556 -0.24399 -0.14801 Alpha virt. eigenvalues -- -0.03515 -0.02359 -0.02281 -0.00943 -0.00367 Alpha virt. eigenvalues -- 0.00029 0.06719 0.07200 0.09959 0.10333 Alpha virt. eigenvalues -- 0.10874 0.11743 0.12390 0.12817 0.14339 Alpha virt. eigenvalues -- 0.14532 0.14975 0.15546 0.16000 0.16522 Alpha virt. eigenvalues -- 0.17118 0.17329 0.17718 0.18173 0.18987 Alpha virt. eigenvalues -- 0.19828 0.21914 0.23387 0.24654 0.25570 Alpha virt. eigenvalues -- 0.26811 0.27611 0.28179 0.28361 0.29271 Alpha virt. eigenvalues -- 0.30082 0.31047 0.31943 0.32027 0.33167 Alpha virt. eigenvalues -- 0.34603 0.36808 0.40002 0.40845 0.42685 Alpha virt. eigenvalues -- 0.45509 0.47412 0.48918 0.49869 0.51131 Alpha virt. eigenvalues -- 0.52097 0.52477 0.53014 0.53445 0.53781 Alpha virt. eigenvalues -- 0.54033 0.54145 0.54415 0.55013 0.55716 Alpha virt. eigenvalues -- 0.56265 0.56837 0.57163 0.57291 0.57952 Alpha virt. eigenvalues -- 0.58368 0.59257 0.59731 0.60099 0.60239 Alpha virt. eigenvalues -- 0.60405 0.60487 0.60958 0.61256 0.61734 Alpha virt. eigenvalues -- 0.62741 0.63384 0.64519 0.65301 0.67131 Alpha virt. eigenvalues -- 0.68177 0.70166 0.72644 0.74139 0.75642 Alpha virt. eigenvalues -- 0.76276 0.79102 0.80048 0.81532 0.81997 Alpha virt. eigenvalues -- 0.82553 0.82812 0.83186 0.83691 0.83982 Alpha virt. eigenvalues -- 0.84235 0.85185 0.85503 0.86680 0.87251 Alpha virt. eigenvalues -- 0.87520 0.88761 0.89836 0.90230 0.91206 Alpha virt. eigenvalues -- 0.91408 0.91829 0.92930 0.93506 0.94213 Alpha virt. eigenvalues -- 0.95270 0.95465 0.96613 0.97409 0.98219 Alpha virt. eigenvalues -- 0.99089 1.00401 1.03323 1.04173 1.05810 Alpha virt. eigenvalues -- 1.07946 1.08904 1.09692 1.10109 1.10784 Alpha virt. eigenvalues -- 1.12462 1.12868 1.15112 1.15496 1.17254 Alpha virt. eigenvalues -- 1.17719 1.20314 1.22787 1.25394 1.25521 Alpha virt. eigenvalues -- 1.25806 1.26734 1.29302 1.29993 1.34028 Alpha virt. eigenvalues -- 1.34484 1.35520 1.38525 1.39343 1.41069 Alpha virt. eigenvalues -- 1.41825 1.43387 1.44388 1.45446 1.45913 Alpha virt. eigenvalues -- 1.46881 1.46951 1.47537 1.47744 1.48630 Alpha virt. eigenvalues -- 1.49137 1.49997 1.50371 1.50502 1.51362 Alpha virt. eigenvalues -- 1.52518 1.54335 1.56007 1.60707 1.66551 Alpha virt. eigenvalues -- 1.74843 1.75619 1.77856 1.79418 1.79837 Alpha virt. eigenvalues -- 1.80570 1.81579 1.81921 1.86060 1.88307 Alpha virt. eigenvalues -- 1.89097 1.89670 1.92890 1.93209 1.96338 Alpha virt. eigenvalues -- 1.97408 1.98104 1.98170 2.01142 2.03622 Alpha virt. eigenvalues -- 2.04052 2.05423 2.06696 2.07705 2.08852 Alpha virt. eigenvalues -- 2.10650 2.11227 2.11442 2.11999 2.12253 Alpha virt. eigenvalues -- 2.12474 2.12898 2.13140 2.13545 2.14007 Alpha virt. eigenvalues -- 2.14289 2.15857 2.21741 2.26434 2.26632 Alpha virt. eigenvalues -- 2.26908 2.26984 2.27461 2.27805 2.27972 Alpha virt. eigenvalues -- 2.28219 2.28719 2.30018 2.37212 2.44980 Alpha virt. eigenvalues -- 2.53099 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0.004395 -0.001347 0.000084 30 H -0.011599 -0.000224 0.000009 -0.000290 -0.000182 0.000024 31 H 0.605451 -0.004351 -0.000148 0.000015 0.000003 -0.000000 32 H -0.004351 0.595934 -0.004785 -0.000145 0.000000 -0.000000 33 H -0.000148 -0.004785 0.591242 -0.004490 0.000011 0.000000 34 H 0.000015 -0.000145 -0.004490 0.590082 0.002360 -0.000009 35 C 0.000003 0.000000 0.000011 0.002360 5.374143 0.369167 36 H -0.000000 -0.000000 0.000000 -0.000009 0.369167 0.539188 37 H -0.000000 0.000000 -0.000001 -0.000224 0.359956 -0.017199 37 1 P -0.024363 2 C 0.002557 3 C 0.000138 4 C 0.000004 5 C -0.000000 6 C 0.000001 7 C -0.000020 8 H 0.000001 9 H -0.000000 10 H 0.000000 11 H -0.000000 12 H -0.000132 13 C -0.007231 14 C -0.000018 15 C -0.000001 16 C -0.000001 17 C -0.000065 18 C 0.001491 19 H 0.000841 20 H 0.000002 21 H -0.000000 22 H 0.000000 23 H -0.000012 24 C -0.000857 25 C 0.000408 26 C 0.000005 27 C 0.000000 28 C 0.000002 29 C -0.000076 30 H -0.000010 31 H -0.000000 32 H 0.000000 33 H -0.000001 34 H -0.000224 35 C 0.359956 36 H -0.017199 37 H 0.553441 Mulliken charges: 1 1 P 0.531353 2 C -0.109893 3 C -0.163661 4 C -0.131021 5 C -0.125013 6 C -0.149196 7 C -0.094124 8 H 0.120452 9 H 0.135493 10 H 0.138397 11 H 0.141938 12 H 0.171833 13 C -0.054467 14 C -0.177280 15 C -0.127193 16 C -0.132327 17 C -0.131937 18 C -0.158151 19 H 0.143170 20 H 0.137570 21 H 0.136464 22 H 0.136720 23 H 0.152319 24 C -0.050275 25 C -0.157624 26 C -0.130572 27 C -0.131636 28 C -0.145341 29 C -0.120414 30 H 0.110427 31 H 0.127785 32 H 0.131439 33 H 0.134322 34 H 0.139855 35 C -0.570865 36 H 0.140093 37 H 0.131361 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.531353 2 C -0.109893 3 C 0.008172 4 C 0.010917 5 C 0.013384 6 C -0.013703 7 C 0.026328 13 C -0.054467 14 C -0.024962 15 C 0.009527 16 C 0.004137 17 C 0.005634 18 C -0.014981 24 C -0.050275 25 C -0.017769 26 C 0.003750 27 C -0.000197 28 C -0.017557 29 C -0.009987 35 C -0.299411 Electronic spatial extent (au): = 5932.0126 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7005 Y= 0.1804 Z= -2.5446 Tot= 2.6455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.4694 YY= -112.4015 ZZ= -131.6399 XY= 2.0966 XZ= 3.5290 YZ= 2.4999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0342 YY= 4.1021 ZZ= -15.1363 XY= 2.0966 XZ= 3.5290 YZ= 2.4999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1132 YYY= 8.3006 ZZZ= -12.2279 XYY= 11.0664 XXY= 2.4043 XXZ= 1.1200 XZZ= -4.2315 YZZ= 1.0813 YYZ= -40.5970 XYZ= -1.6759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3389.1965 YYYY= -3462.6197 ZZZZ= -785.4951 XXXY= -21.7618 XXXZ= 57.3196 YYYX= 37.9397 YYYZ= -15.5188 ZZZX= 6.2304 ZZZY= -2.4109 XXYY= -1129.9809 XXZZ= -788.0543 YYZZ= -720.9657 XXYZ= 54.3877 YYXZ= -16.3485 ZZXY= 9.3745 N-N= 1.555739560278D+03 E-N=-5.620924541954D+03 KE= 1.066586511165D+03 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 15 -0.026589242 0.055448557 0.021669214 2 6 -0.016946774 0.007984066 0.014162354 3 6 -0.013550101 -0.001796261 0.015946369 4 6 -0.019981818 -0.000009636 -0.013109245 5 6 -0.002264172 0.000029193 -0.021210006 6 6 0.024064779 -0.001121725 -0.009420830 7 6 0.044839200 0.001288764 0.059895463 8 1 0.099628777 0.000467953 0.136945196 9 1 0.002011967 -0.000261329 -0.001020164 10 1 0.000318413 0.000039972 -0.002415712 11 1 -0.002233200 0.000014089 -0.001864178 12 1 -0.003513628 -0.001501870 0.000736639 13 6 -0.002874971 0.020258385 -0.000819120 14 6 0.004491229 0.010997047 -0.021231212 15 6 -0.007555719 -0.016104279 -0.015713960 16 6 -0.010274868 -0.017593579 0.008127748 17 6 -0.001425204 -0.005826625 0.022634975 18 6 0.011096152 0.019182458 0.008589968 19 1 0.003286437 0.004425490 0.001775071 20 1 -0.000360980 -0.000733481 0.002597798 21 1 -0.001554512 -0.002074462 0.000805072 22 1 -0.001124646 -0.001877614 -0.001535059 23 1 -0.000084624 0.002610621 -0.004770968 24 6 -0.026137385 0.024231852 0.013016802 25 6 -0.023650644 -0.000788966 0.009180242 26 6 0.008651832 -0.000889193 0.022896485 27 6 0.017957544 0.000205393 0.009898757 28 6 0.016757856 -0.002935765 -0.019261919 29 6 -0.043090667 0.000709128 -0.062164869 30 1 -0.098269914 0.001218034 -0.141911923 31 1 0.001137978 -0.000173019 -0.001529979 32 1 0.002415565 0.000169405 0.000503580 33 1 0.000769296 0.000171260 0.002503666 34 1 -0.004509001 -0.001974646 0.002057045 35 6 0.068231646 -0.089630371 -0.033398154 36 1 0.000813911 0.001094180 -0.006897101 37 1 -0.000480510 -0.005253029 0.004331956 ------------------------------------------------------------------- Cartesian Forces: Max 0.141911923 RMS 0.029673496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.439564996 RMS 0.079927569 Search for a local minimum. Step number 1 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00767 0.00767 0.00767 0.01366 0.01366 Eigenvalues --- 0.01366 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.04399 0.04399 0.06826 0.07814 0.07814 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17258 0.17258 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.23483 0.23483 0.23483 0.23889 0.23889 Eigenvalues --- 0.23889 0.25000 0.25000 0.25000 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38396 0.38396 0.38584 Eigenvalues --- 0.38584 0.38584 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.60885 RFO step: Lambda=-1.02218101D+00 EMin= 7.67409857D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.24744205 RMS(Int)= 0.00991576 Iteration 2 RMS(Cart)= 0.05649659 RMS(Int)= 0.00050631 Iteration 3 RMS(Cart)= 0.00116912 RMS(Int)= 0.00017589 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00017589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45820 0.17865 0.00000 0.05205 0.05205 3.51025 R2 3.45820 0.00767 0.00000 0.00223 0.00223 3.46043 R3 3.45820 0.19444 0.00000 0.05665 0.05665 3.51485 R4 2.93947 0.12089 0.00000 0.02723 0.02723 2.96670 R5 2.69191 0.01315 0.00000 0.00345 0.00349 2.69541 R6 2.69191 0.00052 0.00000 0.00026 0.00030 2.69222 R7 2.69191 -0.03381 0.00000 -0.00866 -0.00866 2.68326 R8 2.05980 -0.00341 0.00000 -0.00091 -0.00091 2.05889 R9 2.69191 -0.06515 0.00000 -0.01675 -0.01679 2.67513 R10 2.05980 -0.00287 0.00000 -0.00077 -0.00077 2.05903 R11 2.69191 -0.05981 0.00000 -0.01536 -0.01540 2.67652 R12 2.05980 -0.00242 0.00000 -0.00065 -0.00065 2.05915 R13 2.69191 -0.01523 0.00000 -0.00385 -0.00386 2.68806 R14 2.05980 -0.00225 0.00000 -0.00060 -0.00060 2.05920 R15 2.05980 -0.15475 0.00000 -0.04149 -0.04149 2.01831 R16 2.69191 -0.01799 0.00000 -0.00457 -0.00457 2.68735 R17 2.69191 -0.01707 0.00000 -0.00433 -0.00433 2.68758 R18 2.69191 -0.02546 0.00000 -0.00650 -0.00650 2.68542 R19 2.05980 -0.00510 0.00000 -0.00137 -0.00137 2.05844 R20 2.69191 -0.02706 0.00000 -0.00692 -0.00692 2.68499 R21 2.05980 -0.00266 0.00000 -0.00071 -0.00071 2.05909 R22 2.69191 -0.02626 0.00000 -0.00672 -0.00672 2.68519 R23 2.05980 -0.00269 0.00000 -0.00072 -0.00072 2.05908 R24 2.69191 -0.02678 0.00000 -0.00683 -0.00683 2.68508 R25 2.05980 -0.00270 0.00000 -0.00072 -0.00072 2.05908 R26 2.05980 -0.00532 0.00000 -0.00143 -0.00143 2.05838 R27 2.69191 0.01485 0.00000 0.00389 0.00394 2.69585 R28 2.69191 0.00428 0.00000 0.00123 0.00127 2.69319 R29 2.69191 -0.03519 0.00000 -0.00901 -0.00901 2.68290 R30 2.05980 -0.00476 0.00000 -0.00128 -0.00128 2.05852 R31 2.69191 -0.06529 0.00000 -0.01679 -0.01684 2.67508 R32 2.05980 -0.00260 0.00000 -0.00070 -0.00070 2.05910 R33 2.69191 -0.06140 0.00000 -0.01577 -0.01581 2.67610 R34 2.05980 -0.00245 0.00000 -0.00066 -0.00066 2.05915 R35 2.69191 -0.01478 0.00000 -0.00374 -0.00374 2.68818 R36 2.05980 -0.00186 0.00000 -0.00050 -0.00050 2.05930 R37 2.05980 -0.15748 0.00000 -0.04222 -0.04222 2.01758 R38 2.05980 -0.00466 0.00000 -0.00125 -0.00125 2.05855 R39 2.05980 -0.00415 0.00000 -0.00111 -0.00111 2.05869 A1 1.91063 -0.12531 0.00000 -0.03836 -0.03777 1.87286 A2 1.91063 0.39263 0.00000 0.12411 0.12453 2.03516 A3 1.91063 -0.13047 0.00000 -0.04018 -0.03990 1.87074 A4 1.91063 -0.13765 0.00000 -0.04206 -0.04152 1.86911 A5 1.91063 0.11172 0.00000 0.03054 0.02909 1.93973 A6 1.91063 -0.11092 0.00000 -0.03405 -0.03362 1.87701 A7 2.09440 -0.31486 0.00000 -0.09099 -0.09104 2.00336 A8 2.09440 0.43821 0.00000 0.12649 0.12645 2.22085 A9 2.09440 -0.12335 0.00000 -0.03550 -0.03541 2.05898 A10 2.09440 0.07779 0.00000 0.02295 0.02299 2.11738 A11 2.09440 -0.04005 0.00000 -0.01183 -0.01185 2.08254 A12 2.09440 -0.03774 0.00000 -0.01111 -0.01114 2.08326 A13 2.09440 0.00107 0.00000 -0.00002 -0.00006 2.09434 A14 2.09440 -0.00105 0.00000 -0.00015 -0.00013 2.09427 A15 2.09440 -0.00002 0.00000 0.00017 0.00019 2.09458 A16 2.09440 -0.02796 0.00000 -0.00868 -0.00877 2.08563 A17 2.09440 0.01365 0.00000 0.00424 0.00428 2.09868 A18 2.09440 0.01431 0.00000 0.00444 0.00448 2.09888 A19 2.09440 0.02379 0.00000 0.00681 0.00677 2.10117 A20 2.09440 -0.01202 0.00000 -0.00345 -0.00342 2.09097 A21 2.09440 -0.01177 0.00000 -0.00337 -0.00335 2.09105 A22 2.09440 0.04866 0.00000 0.01444 0.01448 2.10888 A23 2.09440 0.04651 0.00000 0.01480 0.01478 2.10917 A24 2.09440 -0.09517 0.00000 -0.02924 -0.02926 2.06514 A25 2.09440 0.00549 0.00000 0.00157 0.00157 2.09596 A26 2.09440 0.00276 0.00000 0.00078 0.00078 2.09517 A27 2.09440 -0.00825 0.00000 -0.00234 -0.00234 2.09205 A28 2.09440 0.00290 0.00000 0.00088 0.00088 2.09527 A29 2.09440 -0.00010 0.00000 -0.00002 -0.00002 2.09438 A30 2.09440 -0.00280 0.00000 -0.00086 -0.00086 2.09354 A31 2.09440 0.00154 0.00000 0.00042 0.00042 2.09482 A32 2.09440 -0.00103 0.00000 -0.00029 -0.00029 2.09410 A33 2.09440 -0.00051 0.00000 -0.00013 -0.00013 2.09427 A34 2.09440 -0.00083 0.00000 -0.00031 -0.00030 2.09409 A35 2.09440 0.00052 0.00000 0.00018 0.00018 2.09458 A36 2.09440 0.00031 0.00000 0.00012 0.00012 2.09452 A37 2.09440 0.00145 0.00000 0.00039 0.00039 2.09479 A38 2.09440 -0.00039 0.00000 -0.00009 -0.00009 2.09430 A39 2.09440 -0.00106 0.00000 -0.00030 -0.00030 2.09409 A40 2.09440 0.00319 0.00000 0.00096 0.00096 2.09535 A41 2.09440 0.00068 0.00000 0.00023 0.00023 2.09462 A42 2.09440 -0.00387 0.00000 -0.00119 -0.00119 2.09321 A43 2.09440 -0.31043 0.00000 -0.08972 -0.08977 2.00463 A44 2.09440 0.43956 0.00000 0.12688 0.12683 2.22123 A45 2.09440 -0.12913 0.00000 -0.03716 -0.03707 2.05733 A46 2.09440 0.08075 0.00000 0.02382 0.02386 2.11826 A47 2.09440 -0.03897 0.00000 -0.01147 -0.01149 2.08290 A48 2.09440 -0.04178 0.00000 -0.01235 -0.01237 2.08203 A49 2.09440 0.00202 0.00000 0.00024 0.00020 2.09459 A50 2.09440 -0.00132 0.00000 -0.00022 -0.00019 2.09420 A51 2.09440 -0.00070 0.00000 -0.00003 -0.00000 2.09439 A52 2.09440 -0.02910 0.00000 -0.00904 -0.00913 2.08526 A53 2.09440 0.01421 0.00000 0.00441 0.00446 2.09886 A54 2.09440 0.01489 0.00000 0.00463 0.00467 2.09907 A55 2.09440 0.02397 0.00000 0.00686 0.00681 2.10121 A56 2.09440 -0.01242 0.00000 -0.00357 -0.00354 2.09085 A57 2.09440 -0.01155 0.00000 -0.00330 -0.00327 2.09112 A58 2.09440 0.05148 0.00000 0.01528 0.01533 2.10972 A59 2.09440 0.04706 0.00000 0.01498 0.01496 2.10936 A60 2.09440 -0.09854 0.00000 -0.03027 -0.03029 2.06411 A61 2.09440 0.00281 0.00000 0.00087 0.00087 2.09527 A62 2.09440 0.00418 0.00000 0.00130 0.00130 2.09569 A63 2.09440 -0.00699 0.00000 -0.00217 -0.00217 2.09222 D1 -1.04720 0.00240 0.00000 0.00298 0.00240 -1.04480 D2 2.09440 0.00369 0.00000 0.00344 0.00286 2.09726 D3 3.14159 0.00728 0.00000 0.00198 0.00195 -3.13964 D4 -0.00000 0.00858 0.00000 0.00244 0.00242 0.00242 D5 1.04720 -0.01741 0.00000 -0.00771 -0.00711 1.04009 D6 -2.09440 -0.01611 0.00000 -0.00725 -0.00665 -2.10104 D7 -0.00000 -0.16431 0.00000 -0.05284 -0.05310 -0.05310 D8 3.14159 -0.16528 0.00000 -0.05319 -0.05344 3.08815 D9 2.09440 0.15554 0.00000 0.04991 0.05014 2.14453 D10 -1.04720 0.15457 0.00000 0.04957 0.04980 -0.99740 D11 -2.09440 0.00380 0.00000 0.00116 0.00118 -2.09321 D12 1.04720 0.00284 0.00000 0.00081 0.00084 1.04804 D13 3.14159 -0.00043 0.00000 0.00015 -0.00004 3.14155 D14 -0.00000 -0.00278 0.00000 -0.00068 -0.00089 -0.00089 D15 1.04720 -0.00311 0.00000 -0.00312 -0.00250 1.04470 D16 -2.09440 -0.00546 0.00000 -0.00395 -0.00334 -2.09774 D17 -1.04720 0.01229 0.00000 0.00608 0.00568 -1.04152 D18 2.09440 0.00994 0.00000 0.00525 0.00483 2.09922 D19 0.52360 0.16734 0.00000 0.05360 0.05371 0.57731 D20 -2.61799 0.16608 0.00000 0.05317 0.05327 -2.56472 D21 2.61799 0.00239 0.00000 0.00072 0.00073 2.61872 D22 -0.52360 0.00113 0.00000 0.00028 0.00029 -0.52331 D23 -1.57080 -0.16571 0.00000 -0.05294 -0.05305 -1.62385 D24 1.57080 -0.16698 0.00000 -0.05337 -0.05349 1.51731 D25 3.14159 0.00100 0.00000 0.00036 0.00032 -3.14127 D26 -0.00000 0.00020 0.00000 0.00007 0.00005 0.00005 D27 0.00000 -0.00029 0.00000 -0.00010 -0.00010 -0.00010 D28 -3.14159 -0.00109 0.00000 -0.00039 -0.00037 3.14122 D29 3.14159 -0.00131 0.00000 -0.00046 -0.00049 3.14111 D30 0.00000 -0.00105 0.00000 -0.00037 -0.00039 -0.00039 D31 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 D32 3.14159 0.00025 0.00000 0.00009 0.00009 -3.14150 D33 0.00000 0.00029 0.00000 0.00010 0.00010 0.00010 D34 3.14159 -0.00010 0.00000 -0.00003 -0.00003 3.14156 D35 -3.14159 0.00109 0.00000 0.00038 0.00037 -3.14122 D36 0.00000 0.00070 0.00000 0.00025 0.00024 0.00024 D37 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 D38 3.14159 -0.00021 0.00000 -0.00007 -0.00007 3.14152 D39 3.14159 0.00040 0.00000 0.00014 0.00014 -3.14145 D40 -0.00000 0.00017 0.00000 0.00006 0.00006 0.00006 D41 -0.00000 -0.00033 0.00000 -0.00012 -0.00011 -0.00011 D42 3.14159 -0.00024 0.00000 -0.00009 -0.00009 3.14151 D43 3.14159 -0.00010 0.00000 -0.00003 -0.00003 3.14156 D44 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 D45 0.00000 0.00032 0.00000 0.00011 0.00011 0.00011 D46 -3.14159 0.00006 0.00000 0.00002 0.00001 -3.14158 D47 -3.14159 0.00024 0.00000 0.00008 0.00009 -3.14151 D48 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 D49 -3.14159 -0.00151 0.00000 -0.00053 -0.00053 3.14106 D50 -0.00000 -0.00154 0.00000 -0.00055 -0.00055 -0.00055 D51 0.00000 -0.00055 0.00000 -0.00019 -0.00019 -0.00019 D52 3.14159 -0.00058 0.00000 -0.00020 -0.00020 3.14139 D53 3.14159 0.00166 0.00000 0.00059 0.00059 -3.14100 D54 -0.00000 0.00054 0.00000 0.00019 0.00019 0.00019 D55 -0.00000 0.00070 0.00000 0.00025 0.00025 0.00025 D56 3.14159 -0.00042 0.00000 -0.00015 -0.00015 3.14144 D57 -0.00000 0.00024 0.00000 0.00008 0.00008 0.00008 D58 3.14159 0.00004 0.00000 0.00001 0.00001 -3.14158 D59 3.14159 0.00027 0.00000 0.00009 0.00009 -3.14150 D60 0.00000 0.00007 0.00000 0.00003 0.00003 0.00003 D61 0.00000 -0.00008 0.00000 -0.00003 -0.00003 -0.00003 D62 3.14159 -0.00013 0.00000 -0.00005 -0.00005 3.14155 D63 -3.14159 0.00012 0.00000 0.00004 0.00004 -3.14155 D64 -0.00000 0.00006 0.00000 0.00002 0.00002 0.00002 D65 -0.00000 0.00023 0.00000 0.00008 0.00008 0.00008 D66 -3.14159 0.00013 0.00000 0.00005 0.00005 -3.14155 D67 3.14159 0.00029 0.00000 0.00010 0.00010 -3.14149 D68 0.00000 0.00019 0.00000 0.00007 0.00007 0.00007 D69 0.00000 -0.00054 0.00000 -0.00019 -0.00019 -0.00019 D70 -3.14159 0.00058 0.00000 0.00021 0.00020 -3.14139 D71 3.14159 -0.00044 0.00000 -0.00016 -0.00016 3.14144 D72 -0.00000 0.00067 0.00000 0.00024 0.00024 0.00024 D73 3.14159 -0.00226 0.00000 -0.00080 -0.00074 3.14085 D74 -0.00000 -0.00086 0.00000 -0.00031 -0.00026 -0.00026 D75 -0.00000 0.00008 0.00000 0.00003 0.00002 0.00002 D76 3.14159 0.00149 0.00000 0.00053 0.00051 -3.14109 D77 -3.14159 0.00278 0.00000 0.00098 0.00102 -3.14057 D78 0.00000 0.00224 0.00000 0.00079 0.00082 0.00082 D79 0.00000 0.00043 0.00000 0.00015 0.00015 0.00015 D80 -3.14159 -0.00011 0.00000 -0.00004 -0.00005 3.14154 D81 -0.00000 -0.00026 0.00000 -0.00009 -0.00008 -0.00008 D82 3.14159 0.00017 0.00000 0.00006 0.00006 -3.14153 D83 3.14159 -0.00167 0.00000 -0.00059 -0.00057 3.14102 D84 0.00000 -0.00123 0.00000 -0.00043 -0.00042 -0.00042 D85 0.00000 -0.00007 0.00000 -0.00002 -0.00003 -0.00003 D86 3.14159 0.00019 0.00000 0.00007 0.00006 -3.14153 D87 3.14159 -0.00051 0.00000 -0.00018 -0.00017 3.14142 D88 -0.00000 -0.00025 0.00000 -0.00009 -0.00008 -0.00008 D89 0.00000 0.00058 0.00000 0.00021 0.00020 0.00020 D90 3.14159 0.00019 0.00000 0.00007 0.00007 -3.14153 D91 -3.14159 0.00032 0.00000 0.00011 0.00011 -3.14148 D92 -0.00000 -0.00007 0.00000 -0.00003 -0.00002 -0.00002 D93 -0.00000 -0.00076 0.00000 -0.00027 -0.00026 -0.00026 D94 3.14159 -0.00022 0.00000 -0.00008 -0.00007 3.14153 D95 3.14159 -0.00037 0.00000 -0.00013 -0.00013 3.14146 D96 0.00000 0.00017 0.00000 0.00006 0.00007 0.00007 Item Value Threshold Converged? Maximum Force 0.439565 0.000450 NO RMS Force 0.079928 0.000300 NO Maximum Displacement 1.207947 0.001800 NO RMS Displacement 0.299023 0.001200 NO Predicted change in Energy=-3.637526D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.156952 -0.016740 0.113163 2 6 0 -0.041864 0.008317 1.966968 3 6 0 1.287367 -0.012565 2.483858 4 6 0 1.535968 0.002459 3.881765 5 6 0 0.453097 0.038733 4.792832 6 6 0 -0.873953 0.059765 4.298311 7 6 0 -1.120119 0.044770 2.897394 8 1 0 -2.133591 0.061438 2.560773 9 1 0 -1.711237 0.087621 4.995149 10 1 0 0.639218 0.050307 5.866414 11 1 0 2.560221 -0.014058 4.253042 12 1 0 2.128500 -0.040868 1.791948 13 6 0 0.717644 1.467723 -0.507061 14 6 0 1.265117 2.407472 0.409161 15 6 0 1.944237 3.558847 -0.073075 16 6 0 2.076876 3.772363 -1.471500 17 6 0 1.530247 2.834184 -2.388069 18 6 0 0.851034 1.682775 -1.906573 19 1 0 0.432741 0.964455 -2.610493 20 1 0 1.631888 2.997705 -3.460540 21 1 0 2.597604 4.655293 -1.841018 22 1 0 2.363312 4.278185 0.629922 23 1 0 1.164048 2.245009 1.481502 24 6 0 -1.867927 0.012441 -0.615691 25 6 0 -1.912815 -0.007796 -2.041424 26 6 0 -3.147391 0.009745 -2.742247 27 6 0 -4.367734 0.047990 -2.025869 28 6 0 -4.344304 0.068431 -0.610077 29 6 0 -3.105809 0.050992 0.089490 30 1 0 -3.127742 0.067352 1.156795 31 1 0 -5.280638 0.097817 -0.053354 32 1 0 -5.317563 0.061506 -2.559708 33 1 0 -3.155476 -0.006373 -3.831728 34 1 0 -0.980754 -0.037783 -2.604444 35 6 0 0.544022 -1.333041 -0.377351 36 1 0 0.499464 -2.234603 0.232453 37 1 0 1.075508 -1.346783 -1.328219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.857543 0.000000 3 C 2.776017 1.426348 0.000000 4 C 4.131429 2.481136 1.419919 0.000000 5 C 4.719590 2.869045 2.455605 1.415616 0.000000 6 C 4.246811 2.475920 2.822902 2.446327 1.416352 7 C 2.946764 1.424660 2.443418 2.832945 2.463276 8 H 3.147063 2.175027 3.422622 3.900533 3.416659 9 H 5.124497 3.458753 3.912575 3.433834 2.174320 10 H 5.808465 3.958701 3.444667 2.178367 1.089657 11 H 4.951932 3.463739 2.179489 1.089593 2.175806 12 H 2.835875 2.177965 1.089516 2.172627 3.437821 13 C 1.831182 2.971118 3.385475 4.698771 5.495531 14 C 2.826075 3.144982 3.187702 4.232780 5.048452 15 C 4.151446 4.551114 4.441213 5.334355 6.188033 16 C 4.675302 5.520885 5.531173 6.569795 7.471178 17 C 4.150972 5.424334 5.647888 6.879645 7.780753 18 C 2.825548 4.313397 4.726568 6.066090 6.909649 19 H 2.954451 4.700277 5.257125 6.655220 7.461004 20 H 5.005814 6.418390 6.672053 7.930330 8.846649 21 H 5.764919 6.562160 6.496936 7.451589 8.361788 22 H 5.006511 5.079797 4.796382 5.435146 6.241129 23 H 2.955148 2.587025 2.473170 3.305846 4.042030 24 C 1.859978 3.163013 4.423089 5.640365 5.885573 25 C 2.779457 4.423565 5.542506 6.854078 7.232341 26 C 4.134827 5.641011 6.854178 8.112425 8.351153 27 C 4.723381 5.887059 7.233358 8.352000 8.350759 28 C 4.250206 5.015552 6.426097 7.399906 7.225467 29 C 2.949729 3.593675 5.003702 5.994147 5.898083 30 H 3.149894 3.191004 4.610930 5.401839 5.103331 31 H 5.127671 5.615555 7.041897 7.871491 7.507644 32 H 5.812252 6.951735 8.310725 9.405688 9.346704 33 H 4.955141 6.581768 7.721757 9.028162 9.349164 34 H 2.839804 4.667060 5.570981 6.957472 7.535348 35 C 1.569910 2.763754 3.237706 4.572482 5.349843 36 H 2.316037 2.886567 3.259918 4.404119 5.095808 37 H 2.316367 3.734043 4.044374 5.401520 6.306688 6 7 8 9 10 6 C 0.000000 7 C 1.422460 0.000000 8 H 2.146097 1.068043 0.000000 9 H 1.089680 2.179869 2.470881 0.000000 10 H 2.179155 3.451141 4.314609 2.507017 0.000000 11 H 3.435265 3.922518 4.990125 4.336637 2.509455 12 H 3.912378 3.432619 4.332086 5.002058 4.339072 13 C 5.254249 4.122194 4.418007 6.170775 6.529655 14 C 5.021239 4.178877 4.656665 5.938996 5.977422 15 C 6.268556 5.528355 5.983118 7.148342 7.020716 16 C 7.468701 6.572896 6.910732 8.351328 8.352577 17 C 7.627926 6.537690 6.752989 8.518376 8.756733 18 C 6.641561 5.444869 5.611942 7.532829 7.945384 19 H 7.089252 5.796034 5.843243 7.950551 8.528554 20 H 8.666631 7.531048 7.684835 9.546923 9.831816 21 H 8.417954 7.584915 7.928649 9.282398 9.189432 22 H 6.460033 5.932750 6.459975 7.295065 6.947539 23 H 4.106477 3.473215 4.099662 5.026659 4.931492 24 C 5.013746 3.591940 3.187931 5.613531 6.950172 25 C 6.424644 5.002305 4.608010 7.040106 8.309642 26 C 7.398681 5.993047 5.399304 7.869936 9.404737 27 C 7.225088 5.897926 5.101848 7.506879 9.346533 28 C 6.011297 4.764272 3.865436 6.192896 8.171949 29 C 4.763973 3.439088 2.655665 5.100163 6.884626 30 H 3.866361 2.657206 1.720327 4.091437 6.030819 31 H 6.193328 5.100945 4.091318 6.182888 8.372012 32 H 8.171788 6.884677 6.029677 8.371507 10.319055 33 H 8.444363 7.030390 6.474019 8.944742 10.414263 34 H 6.904271 5.504222 5.293236 7.635649 8.624819 35 C 5.080589 3.923224 4.212689 5.997352 6.395882 36 H 4.866375 3.862707 4.198315 5.741358 6.081271 37 H 6.118547 4.961150 5.235042 7.057510 7.341999 11 12 13 14 15 11 H 0.000000 12 H 2.498817 0.000000 13 C 5.315012 3.090599 0.000000 14 C 4.724037 2.941411 1.422083 0.000000 15 C 5.644500 4.058351 2.462858 1.421063 0.000000 16 C 6.880479 5.019312 2.844120 2.461456 1.420836 17 C 7.299156 5.108460 2.462869 2.841984 2.460837 18 C 6.613729 4.275736 1.422207 2.461559 2.841909 19 H 7.252018 4.823666 2.181484 3.448690 3.931154 20 H 8.332579 6.088364 3.449597 3.931600 3.447804 21 H 7.677356 5.955873 3.933737 3.448409 2.180528 22 H 5.620420 4.478801 3.449587 2.180443 1.089622 23 H 3.838505 2.500356 2.181246 1.089277 2.179811 24 C 6.581320 4.665940 2.968978 4.074613 5.234886 25 C 7.721943 5.570283 3.383895 4.683817 5.610008 26 C 9.028371 6.956760 4.696835 5.928803 6.756129 27 C 9.350141 7.535560 5.493950 6.574613 7.482011 28 C 8.445662 6.904988 5.252804 6.162432 7.212290 29 C 7.031593 5.504978 4.120897 4.975961 6.150970 30 H 6.476596 5.295584 4.417743 5.033124 6.279179 31 H 8.946319 7.636733 6.169431 6.956676 8.011113 32 H 10.415314 8.625036 6.527981 7.592722 8.434956 33 H 9.901150 7.716691 5.312949 6.584333 7.269480 34 H 7.717784 5.384769 3.090328 4.483864 5.281965 35 C 5.219705 2.980963 2.809137 3.889733 5.097427 36 H 5.034151 3.146149 3.781759 4.708111 5.978693 37 H 5.927142 3.542548 2.953610 4.141120 5.137634 16 17 18 19 20 16 C 0.000000 17 C 1.420944 0.000000 18 C 2.461372 1.420883 0.000000 19 H 3.447438 2.179421 1.089246 0.000000 20 H 2.180455 1.089616 2.180272 2.508912 0.000000 21 H 1.089618 2.180586 3.448285 4.347529 2.510589 22 H 2.180339 3.447812 3.931532 5.020777 4.348159 23 H 3.447650 3.931260 3.448643 4.349604 5.020877 24 C 5.516421 4.759322 3.442259 3.190398 5.408666 25 C 5.525581 4.477911 3.242696 2.602066 4.859202 26 C 6.562397 5.475691 4.414158 3.707584 5.682021 27 C 7.463998 6.533012 5.470128 4.922017 6.837731 28 C 7.462755 6.732087 5.592723 5.255919 7.240211 29 C 6.568524 5.947895 4.722667 4.543749 6.612987 30 H 6.908190 6.474433 5.274891 5.260636 7.249884 31 H 8.345444 7.702385 6.598781 6.319234 8.234153 32 H 8.344602 7.389838 6.411451 5.820988 7.597870 33 H 6.872192 5.666473 4.755162 3.912700 5.664019 34 H 5.014966 3.821013 2.608217 1.732769 4.095484 35 C 5.441687 4.730897 3.395280 3.205900 5.426313 36 H 6.440134 5.798469 4.477151 4.280276 6.503662 37 H 5.218134 4.337113 3.092427 2.720146 4.871440 21 22 23 24 25 21 H 0.000000 22 H 2.510507 0.000000 23 H 4.347837 2.509428 0.000000 24 C 6.557322 6.136083 4.309926 0.000000 25 C 6.490643 6.617476 5.191650 1.426583 0.000000 26 C 7.443004 7.743317 6.436224 2.481788 1.419732 27 C 8.353284 8.381811 6.908629 2.870348 2.455602 28 C 8.410982 8.015719 6.281253 2.477016 2.822535 29 C 7.579932 6.933434 4.998308 1.425173 2.442844 30 H 7.925634 6.939768 4.823597 2.175283 3.422032 31 H 9.275399 8.739125 6.964208 3.459784 3.912264 32 H 9.179830 9.324697 7.944203 3.960000 3.444667 33 H 7.667594 8.289800 7.208150 3.464250 2.179311 34 H 5.950835 6.345982 5.148425 2.178241 1.089324 35 C 6.497667 5.984169 4.079487 2.772116 3.249840 36 H 7.494807 6.785891 4.697736 3.372402 3.993529 37 H 6.213265 6.093687 4.561069 3.319487 3.351361 26 27 28 29 30 26 C 0.000000 27 C 1.415590 0.000000 28 C 2.445852 1.416133 0.000000 29 C 2.832342 2.463170 1.422522 0.000000 30 H 3.899517 3.415743 2.145195 1.067656 0.000000 31 H 3.433459 2.174096 1.089736 2.180018 2.469888 32 H 2.178450 1.089653 2.179069 3.451118 4.313670 33 H 1.089631 2.175696 3.434814 3.921952 4.989145 34 H 2.171535 3.437111 3.911809 3.432348 4.332151 35 C 4.585012 5.361921 5.090581 3.931253 4.218597 36 H 5.213971 5.830940 5.429172 4.271109 4.394318 37 H 4.655375 5.662242 5.647382 4.631100 5.083541 31 32 33 34 35 31 H 0.000000 32 H 2.506890 0.000000 33 H 4.336275 2.509435 0.000000 34 H 5.001544 4.338176 2.497324 0.000000 35 C 6.006579 6.408247 5.232500 2.993757 0.000000 36 H 6.239507 6.848802 5.902640 3.881372 1.089339 37 H 6.641742 6.661171 5.095633 2.751444 1.089411 36 37 36 H 0.000000 37 H 1.885669 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 0.014494 -0.119614 0.758477 2 6 0 -1.619663 -0.843451 0.252456 3 6 0 -2.761356 -0.136275 0.732984 4 6 0 -4.079216 -0.568920 0.429283 5 6 0 -4.279701 -1.723420 -0.365011 6 6 0 -3.158147 -2.438849 -0.851152 7 6 0 -1.839019 -2.003122 -0.545479 8 1 0 -1.017320 -2.567311 -0.929167 9 1 0 -3.306708 -3.328259 -1.462938 10 1 0 -5.289268 -2.059091 -0.600497 11 1 0 -4.936030 -0.012288 0.807758 12 1 0 -2.619012 0.753455 1.345489 13 6 0 0.082726 1.586634 0.097198 14 6 0 -0.981664 2.083779 -0.704200 15 6 0 -0.928147 3.408243 -1.216403 16 6 0 0.189211 4.237283 -0.928344 17 6 0 1.253452 3.741747 -0.127772 18 6 0 1.200613 2.417526 0.384631 19 1 0 2.017150 2.039234 0.998323 20 1 0 2.110412 4.377367 0.093297 21 1 0 0.230037 5.252782 -1.321233 22 1 0 -1.744312 3.788055 -1.830320 23 1 0 -1.838812 1.449201 -0.925855 24 6 0 1.537988 -1.000552 0.156453 25 6 0 2.771720 -0.413305 0.566556 26 6 0 4.019455 -0.973553 0.185874 27 6 0 4.056911 -2.138861 -0.616964 28 6 0 2.842964 -2.736890 -1.034250 29 6 0 1.594223 -2.173239 -0.651482 30 1 0 0.700022 -2.651762 -0.985115 31 1 0 2.865705 -3.634099 -1.652332 32 1 0 5.012329 -2.572242 -0.911413 33 1 0 4.948352 -0.506482 0.511897 34 1 0 2.756581 0.483315 1.184998 35 6 0 0.056259 -0.120653 2.327832 36 1 0 -0.440370 -0.913263 2.886210 37 1 0 0.582179 0.670871 2.860482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3622569 0.2872082 0.1841315 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1544.7813147275 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 5.38D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.989328 -0.010493 0.005025 -0.145241 Ang= -16.76 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.49618002 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0086 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 15 -0.030022467 0.043854175 0.023431362 2 6 -0.008450565 0.007357252 0.017733468 3 6 -0.007054771 -0.001911003 0.013422035 4 6 -0.017555103 0.000356946 -0.009697362 5 6 -0.005377728 -0.000153830 -0.017286865 6 6 0.014283052 -0.001530150 -0.012031537 7 6 0.027349741 0.001143998 0.012662907 8 1 -0.007361789 0.000524601 -0.001227759 9 1 0.001289475 -0.000413934 -0.002202871 10 1 -0.000597031 -0.000027728 -0.002288613 11 1 -0.002030103 0.000049522 -0.001806347 12 1 -0.003057106 -0.001754917 0.001563300 13 6 -0.001638714 0.017272671 -0.001352655 14 6 0.003837547 0.010433405 -0.019031369 15 6 -0.006822073 -0.014294002 -0.014221981 16 6 -0.009184493 -0.015268153 0.007432362 17 6 -0.001321012 -0.005130685 0.020308163 18 6 0.012299280 0.017913122 0.007015642 19 1 0.006115013 0.006956526 0.002190836 20 1 -0.000318694 -0.000723957 0.002300289 21 1 -0.001381468 -0.001800141 0.000716262 22 1 -0.001098046 -0.001702181 -0.001287637 23 1 0.000001482 0.003005044 -0.004875832 24 6 -0.027304065 0.023756257 0.003786489 25 6 -0.019750679 -0.001316477 0.003693393 26 6 0.006503568 -0.000489754 0.019822638 27 6 0.012965624 0.000126485 0.011396903 28 6 0.016055733 -0.003224028 -0.009692076 29 6 -0.004187947 0.000556950 -0.033208804 30 1 -0.001575272 0.001374424 0.007958145 31 1 0.002050645 -0.000352931 -0.000542014 32 1 0.002026845 0.000074342 0.001241858 33 1 0.000826967 0.000205169 0.002253494 34 1 -0.008295050 -0.004835619 0.001147002 35 6 0.058810718 -0.076589041 -0.026968822 36 1 0.001060900 0.001410626 -0.005911428 37 1 -0.001092415 -0.004852984 0.003557424 ------------------------------------------------------------------- Cartesian Forces: Max 0.076589041 RMS 0.014424777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102509911 RMS 0.010413336 Search for a local minimum. Step number 2 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.02D-01 DEPred=-3.64D-01 R= 2.81D-01 Trust test= 2.81D-01 RLast= 3.35D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00767 0.00767 0.00767 0.01351 0.01352 Eigenvalues --- 0.01365 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.04399 0.04399 0.06282 0.08295 0.08400 Eigenvalues --- 0.15998 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 0.16028 0.17951 0.18724 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22009 Eigenvalues --- 0.23465 0.23477 0.23583 0.23882 0.23889 Eigenvalues --- 0.24039 0.24996 0.25000 0.34103 0.34804 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38301 0.38306 0.38380 0.38402 0.38571 Eigenvalues --- 0.38644 0.41346 0.41783 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.59878 3.38543 RFO step: Lambda=-6.97787674D-02 EMin= 7.67280579D-03 Quartic linear search produced a step of 0.25439. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.11779474 RMS(Int)= 0.00272000 Iteration 2 RMS(Cart)= 0.00557241 RMS(Int)= 0.00026015 Iteration 3 RMS(Cart)= 0.00001151 RMS(Int)= 0.00026010 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51025 -0.00164 0.01324 0.00009 0.01333 3.52358 R2 3.46043 0.01401 0.00057 0.04748 0.04805 3.50848 R3 3.51485 0.01620 0.01441 0.06072 0.07513 3.58998 R4 2.96670 0.10251 0.00693 0.15380 0.16072 3.12743 R5 2.69541 -0.01761 0.00089 -0.03753 -0.03663 2.65877 R6 2.69222 -0.01887 0.00008 -0.04011 -0.04002 2.65220 R7 2.68326 -0.02378 -0.00220 -0.05029 -0.05249 2.63077 R8 2.05889 -0.00331 -0.00023 -0.00823 -0.00846 2.05042 R9 2.67513 -0.01815 -0.00427 -0.03809 -0.04237 2.63275 R10 2.05903 -0.00252 -0.00020 -0.00628 -0.00648 2.05255 R11 2.67652 -0.02141 -0.00392 -0.04514 -0.04907 2.62745 R12 2.05915 -0.00236 -0.00016 -0.00587 -0.00603 2.05312 R13 2.68806 -0.02260 -0.00098 -0.04806 -0.04904 2.63902 R14 2.05920 -0.00241 -0.00015 -0.00600 -0.00615 2.05304 R15 2.01831 0.00738 -0.01056 0.01851 0.00795 2.02626 R16 2.68735 -0.01436 -0.00116 -0.02983 -0.03097 2.65638 R17 2.68758 -0.01299 -0.00110 -0.02691 -0.02798 2.65960 R18 2.68542 -0.02263 -0.00165 -0.04797 -0.04963 2.63579 R19 2.05844 -0.00525 -0.00035 -0.01306 -0.01341 2.04502 R20 2.68499 -0.02546 -0.00176 -0.05459 -0.05637 2.62862 R21 2.05909 -0.00238 -0.00018 -0.00592 -0.00610 2.05299 R22 2.68519 -0.02440 -0.00171 -0.05232 -0.05405 2.63114 R23 2.05908 -0.00236 -0.00018 -0.00588 -0.00606 2.05302 R24 2.68508 -0.02370 -0.00174 -0.05023 -0.05196 2.63312 R25 2.05908 -0.00240 -0.00018 -0.00598 -0.00616 2.05291 R26 2.05838 -0.00835 -0.00036 -0.02079 -0.02115 2.03722 R27 2.69585 -0.01576 0.00100 -0.03359 -0.03250 2.66335 R28 2.69319 -0.01645 0.00032 -0.03487 -0.03448 2.65871 R29 2.68290 -0.02517 -0.00229 -0.05332 -0.05559 2.62731 R30 2.05852 -0.00756 -0.00032 -0.01881 -0.01914 2.03939 R31 2.67508 -0.01866 -0.00428 -0.03929 -0.04364 2.63144 R32 2.05910 -0.00226 -0.00018 -0.00563 -0.00581 2.05329 R33 2.67610 -0.02351 -0.00402 -0.04964 -0.05375 2.62235 R34 2.05915 -0.00237 -0.00017 -0.00591 -0.00608 2.05307 R35 2.68818 -0.02211 -0.00095 -0.04694 -0.04791 2.64027 R36 2.05930 -0.00205 -0.00013 -0.00510 -0.00522 2.05408 R37 2.01758 0.00801 -0.01074 0.02008 0.00933 2.02691 R38 2.05855 -0.00452 -0.00032 -0.01125 -0.01157 2.04698 R39 2.05869 -0.00358 -0.00028 -0.00890 -0.00918 2.04950 A1 1.87286 0.00102 -0.00961 -0.02836 -0.03845 1.83442 A2 2.03516 -0.01442 0.03168 -0.03486 -0.00452 2.03064 A3 1.87074 -0.00013 -0.01015 -0.00453 -0.01550 1.85524 A4 1.86911 -0.00072 -0.01056 -0.01653 -0.02769 1.84142 A5 1.93973 -0.00330 0.00740 -0.01062 -0.00387 1.93585 A6 1.87701 0.01733 -0.00855 0.09396 0.08559 1.96261 A7 2.00336 -0.00531 -0.02316 -0.02592 -0.04914 1.95422 A8 2.22085 0.00575 0.03217 0.03033 0.06240 2.28325 A9 2.05898 -0.00044 -0.00901 -0.00442 -0.01344 2.04554 A10 2.11738 -0.00081 0.00585 0.00035 0.00620 2.12358 A11 2.08254 -0.00035 -0.00302 -0.00367 -0.00672 2.07583 A12 2.08326 0.00115 -0.00283 0.00332 0.00046 2.08372 A13 2.09434 0.00074 -0.00001 0.00216 0.00214 2.09647 A14 2.09427 -0.00141 -0.00003 -0.00581 -0.00585 2.08842 A15 2.09458 0.00067 0.00005 0.00365 0.00370 2.09828 A16 2.08563 0.00010 -0.00223 -0.00173 -0.00398 2.08165 A17 2.09868 0.00015 0.00109 0.00175 0.00285 2.10153 A18 2.09888 -0.00025 0.00114 -0.00003 0.00112 2.10000 A19 2.10117 -0.00004 0.00172 0.00010 0.00182 2.10298 A20 2.09097 0.00092 -0.00087 0.00398 0.00311 2.09408 A21 2.09105 -0.00087 -0.00085 -0.00408 -0.00493 2.08612 A22 2.10888 0.00045 0.00368 0.00354 0.00724 2.11612 A23 2.10917 0.00095 0.00376 0.00914 0.01289 2.12206 A24 2.06514 -0.00140 -0.00744 -0.01268 -0.02014 2.04500 A25 2.09596 -0.00076 0.00040 -0.00296 -0.00264 2.09332 A26 2.09517 0.01253 0.00020 0.04021 0.04033 2.13550 A27 2.09205 -0.01177 -0.00060 -0.03726 -0.03782 2.05423 A28 2.09527 0.00500 0.00022 0.01841 0.01867 2.11394 A29 2.09438 -0.00075 -0.00000 -0.00119 -0.00122 2.09316 A30 2.09354 -0.00424 -0.00022 -0.01722 -0.01746 2.07608 A31 2.09482 0.00177 0.00011 0.00470 0.00479 2.09961 A32 2.09410 -0.00122 -0.00007 -0.00387 -0.00394 2.09016 A33 2.09427 -0.00055 -0.00003 -0.00083 -0.00085 2.09341 A34 2.09409 -0.00169 -0.00008 -0.00882 -0.00894 2.08515 A35 2.09458 0.00094 0.00005 0.00483 0.00490 2.09948 A36 2.09452 0.00075 0.00003 0.00399 0.00404 2.09855 A37 2.09479 0.00213 0.00010 0.00605 0.00613 2.10092 A38 2.09430 -0.00069 -0.00002 -0.00129 -0.00130 2.09300 A39 2.09409 -0.00144 -0.00008 -0.00476 -0.00483 2.08926 A40 2.09535 0.00457 0.00024 0.01692 0.01715 2.11251 A41 2.09462 0.00205 0.00006 0.01135 0.01133 2.10595 A42 2.09321 -0.00662 -0.00030 -0.02827 -0.02864 2.06457 A43 2.00463 0.00775 -0.02284 0.01675 -0.00643 1.99820 A44 2.22123 -0.00046 0.03227 0.01024 0.04208 2.26331 A45 2.05733 -0.00730 -0.00943 -0.02702 -0.03647 2.02086 A46 2.11826 0.00266 0.00607 0.01244 0.01852 2.13678 A47 2.08290 0.00208 -0.00292 0.00933 0.00618 2.08908 A48 2.08203 -0.00474 -0.00315 -0.02178 -0.02512 2.05691 A49 2.09459 0.00185 0.00005 0.00545 0.00549 2.10008 A50 2.09420 -0.00175 -0.00005 -0.00650 -0.00657 2.08763 A51 2.09439 -0.00010 -0.00000 0.00105 0.00104 2.09543 A52 2.08526 -0.00159 -0.00232 -0.00851 -0.01094 2.07432 A53 2.09886 0.00089 0.00113 0.00466 0.00583 2.10469 A54 2.09907 0.00070 0.00119 0.00385 0.00507 2.10414 A55 2.10121 0.00004 0.00173 0.00007 0.00175 2.10296 A56 2.09085 0.00058 -0.00090 0.00265 0.00177 2.09262 A57 2.09112 -0.00062 -0.00083 -0.00271 -0.00352 2.08760 A58 2.10972 0.00435 0.00390 0.01757 0.02157 2.13129 A59 2.10936 -0.00072 0.00381 0.00354 0.00729 2.11665 A60 2.06411 -0.00362 -0.00771 -0.02111 -0.02887 2.03524 A61 2.09527 0.00201 0.00022 0.00934 0.00954 2.10481 A62 2.09569 0.00406 0.00033 0.01873 0.01904 2.11473 A63 2.09222 -0.00608 -0.00055 -0.02807 -0.02864 2.06358 D1 -1.04480 -0.00523 0.00061 -0.05522 -0.05504 -1.09984 D2 2.09726 -0.00362 0.00073 -0.03445 -0.03398 2.06328 D3 -3.13964 0.00429 0.00050 0.01031 0.01044 -3.12920 D4 0.00242 0.00591 0.00061 0.03108 0.03149 0.03391 D5 1.04009 -0.00864 -0.00181 -0.08517 -0.08643 0.95366 D6 -2.10104 -0.00702 -0.00169 -0.06440 -0.06538 -2.16642 D7 -0.05310 0.00208 -0.01351 -0.03105 -0.04479 -0.09789 D8 3.08815 0.00074 -0.01359 -0.04810 -0.06230 3.02586 D9 2.14453 -0.01519 0.01275 -0.10042 -0.08694 2.05759 D10 -0.99740 -0.01652 0.01267 -0.11748 -0.10445 -1.10185 D11 -2.09321 0.00343 0.00030 -0.00302 -0.00267 -2.09588 D12 1.04804 0.00210 0.00021 -0.02008 -0.02018 1.02786 D13 3.14155 0.00213 -0.00001 0.04452 0.04454 -3.09709 D14 -0.00089 -0.00132 -0.00023 0.00036 -0.00060 -0.00149 D15 1.04470 0.01068 -0.00064 0.11621 0.11592 1.16062 D16 -2.09774 0.00723 -0.00085 0.07206 0.07078 -2.02696 D17 -1.04152 0.00572 0.00144 0.08756 0.08977 -0.95175 D18 2.09922 0.00227 0.00123 0.04340 0.04463 2.14385 D19 0.57731 -0.00123 0.01366 0.02677 0.04063 0.61794 D20 -2.56472 -0.00246 0.01355 0.01516 0.02892 -2.53580 D21 2.61872 -0.00188 0.00019 -0.01578 -0.01587 2.60285 D22 -0.52331 -0.00310 0.00007 -0.02738 -0.02758 -0.55089 D23 -1.62385 0.00574 -0.01350 0.01427 0.00084 -1.62301 D24 1.51731 0.00451 -0.01361 0.00266 -0.01087 1.50644 D25 -3.14127 0.00102 0.00008 0.01303 0.01236 -3.12891 D26 0.00005 0.00012 0.00001 0.00201 0.00139 0.00144 D27 -0.00010 -0.00043 -0.00002 -0.00568 -0.00553 -0.00562 D28 3.14122 -0.00134 -0.00010 -0.01670 -0.01650 3.12472 D29 3.14111 -0.00156 -0.00012 -0.01972 -0.02038 3.12073 D30 -0.00039 -0.00121 -0.00010 -0.01552 -0.01598 -0.01636 D31 -0.00001 0.00010 -0.00000 0.00163 0.00158 0.00157 D32 -3.14150 0.00045 0.00002 0.00584 0.00598 -3.13552 D33 0.00010 0.00037 0.00002 0.00472 0.00459 0.00469 D34 3.14156 -0.00009 -0.00001 -0.00099 -0.00101 3.14055 D35 -3.14122 0.00128 0.00010 0.01576 0.01562 -3.12560 D36 0.00024 0.00082 0.00006 0.01004 0.01001 0.01026 D37 0.00001 0.00003 0.00000 0.00041 0.00046 0.00047 D38 3.14152 -0.00028 -0.00002 -0.00347 -0.00342 3.13810 D39 -3.14145 0.00049 0.00004 0.00612 0.00610 -3.13536 D40 0.00006 0.00018 0.00002 0.00225 0.00222 0.00228 D41 -0.00011 -0.00035 -0.00003 -0.00440 -0.00434 -0.00446 D42 3.14151 -0.00035 -0.00002 -0.00444 -0.00448 3.13703 D43 3.14156 -0.00004 -0.00001 -0.00052 -0.00047 3.14109 D44 -0.00001 -0.00004 -0.00000 -0.00056 -0.00061 -0.00061 D45 0.00011 0.00029 0.00003 0.00338 0.00332 0.00343 D46 -3.14158 -0.00005 0.00000 -0.00072 -0.00090 3.14071 D47 -3.14151 0.00029 0.00002 0.00342 0.00345 -3.13805 D48 -0.00001 -0.00005 -0.00000 -0.00068 -0.00076 -0.00077 D49 3.14106 -0.00141 -0.00014 -0.01789 -0.01776 3.12329 D50 -0.00055 -0.00178 -0.00014 -0.02228 -0.02216 -0.02270 D51 -0.00019 -0.00009 -0.00005 -0.00088 -0.00108 -0.00127 D52 3.14139 -0.00045 -0.00005 -0.00527 -0.00547 3.13592 D53 -3.14100 0.00167 0.00015 0.02103 0.02129 -3.11971 D54 0.00019 0.00013 0.00005 0.00228 0.00217 0.00237 D55 0.00025 0.00034 0.00006 0.00402 0.00417 0.00441 D56 3.14144 -0.00120 -0.00004 -0.01473 -0.01495 3.12649 D57 0.00008 -0.00002 0.00002 -0.00032 -0.00017 -0.00009 D58 -3.14158 -0.00018 0.00000 -0.00224 -0.00217 3.13944 D59 -3.14150 0.00034 0.00002 0.00407 0.00418 -3.13732 D60 0.00003 0.00018 0.00001 0.00215 0.00218 0.00221 D61 -0.00003 -0.00013 -0.00001 -0.00162 -0.00160 -0.00162 D62 3.14155 -0.00003 -0.00001 -0.00038 -0.00046 3.14109 D63 -3.14155 0.00003 0.00001 0.00030 0.00040 -3.14115 D64 0.00002 0.00013 0.00001 0.00153 0.00154 0.00156 D65 0.00008 0.00039 0.00002 0.00476 0.00467 0.00475 D66 -3.14155 0.00040 0.00001 0.00494 0.00482 -3.13673 D67 -3.14149 0.00029 0.00003 0.00353 0.00353 -3.13796 D68 0.00007 0.00030 0.00002 0.00370 0.00368 0.00375 D69 -0.00019 -0.00050 -0.00005 -0.00597 -0.00605 -0.00624 D70 -3.14139 0.00104 0.00005 0.01276 0.01262 -3.12877 D71 3.14144 -0.00051 -0.00004 -0.00615 -0.00619 3.13524 D72 0.00024 0.00103 0.00006 0.01258 0.01248 0.01271 D73 3.14085 -0.00222 -0.00019 -0.02824 -0.02747 3.11338 D74 -0.00026 0.00034 -0.00007 0.00261 0.00365 0.00339 D75 0.00002 0.00088 0.00000 0.01149 0.01107 0.01109 D76 -3.14109 0.00344 0.00013 0.04235 0.04219 -3.09889 D77 -3.14057 0.00307 0.00026 0.03893 0.03960 -3.10097 D78 0.00082 0.00281 0.00021 0.03577 0.03615 0.03697 D79 0.00015 -0.00047 0.00004 -0.00637 -0.00601 -0.00586 D80 3.14154 -0.00072 -0.00001 -0.00953 -0.00946 3.13208 D81 -0.00008 -0.00046 -0.00002 -0.00590 -0.00578 -0.00586 D82 -3.14153 0.00030 0.00002 0.00335 0.00329 -3.13824 D83 3.14102 -0.00301 -0.00014 -0.03673 -0.03635 3.10467 D84 -0.00042 -0.00226 -0.00011 -0.02749 -0.02728 -0.02771 D85 -0.00003 -0.00040 -0.00001 -0.00506 -0.00508 -0.00511 D86 -3.14153 0.00029 0.00002 0.00360 0.00351 -3.13802 D87 3.14142 -0.00116 -0.00004 -0.01431 -0.01419 3.12723 D88 -0.00008 -0.00046 -0.00002 -0.00565 -0.00560 -0.00568 D89 0.00020 0.00081 0.00005 0.01011 0.01001 0.01020 D90 -3.14153 0.00059 0.00002 0.00744 0.00741 -3.13412 D91 -3.14148 0.00012 0.00003 0.00145 0.00142 -3.14007 D92 -0.00002 -0.00011 -0.00001 -0.00122 -0.00118 -0.00121 D93 -0.00026 -0.00037 -0.00007 -0.00433 -0.00438 -0.00464 D94 3.14153 -0.00013 -0.00002 -0.00125 -0.00108 3.14045 D95 3.14146 -0.00015 -0.00003 -0.00166 -0.00178 3.13968 D96 0.00007 0.00010 0.00002 0.00142 0.00151 0.00158 Item Value Threshold Converged? Maximum Force 0.102510 0.000450 NO RMS Force 0.010413 0.000300 NO Maximum Displacement 0.373799 0.001800 NO RMS Displacement 0.117577 0.001200 NO Predicted change in Energy=-1.908213D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.191009 -0.058311 0.105990 2 6 0 -0.072964 0.017137 1.965319 3 6 0 1.260303 -0.041343 2.410878 4 6 0 1.580108 -0.015162 3.765535 5 6 0 0.569391 0.065181 4.721038 6 6 0 -0.756368 0.118024 4.305416 7 6 0 -1.074125 0.096390 2.945708 8 1 0 -2.113342 0.138740 2.685020 9 1 0 -1.553953 0.176532 5.040775 10 1 0 0.813471 0.082654 5.779588 11 1 0 2.620709 -0.063088 4.073119 12 1 0 2.056023 -0.119157 1.677338 13 6 0 0.682111 1.465413 -0.496435 14 6 0 1.142868 2.420873 0.425943 15 6 0 1.820828 3.563739 0.002033 16 6 0 2.054608 3.779240 -1.352145 17 6 0 1.608076 2.843770 -2.281723 18 6 0 0.927230 1.702867 -1.861829 19 1 0 0.607126 0.994850 -2.609120 20 1 0 1.790678 3.002501 -3.340793 21 1 0 2.582270 4.669691 -1.682231 22 1 0 2.165506 4.288829 0.733946 23 1 0 0.969354 2.277094 1.484401 24 6 0 -1.939076 0.032690 -0.632238 25 6 0 -1.987269 -0.084435 -2.035918 26 6 0 -3.183484 -0.073104 -2.744375 27 6 0 -4.397161 0.050177 -2.072926 28 6 0 -4.389251 0.154750 -0.689205 29 6 0 -3.182726 0.148692 0.015313 30 1 0 -3.249064 0.234012 1.082450 31 1 0 -5.327188 0.244697 -0.147272 32 1 0 -5.334636 0.056192 -2.621971 33 1 0 -3.167530 -0.169774 -3.826505 34 1 0 -1.072549 -0.216850 -2.593070 35 6 0 0.619623 -1.425270 -0.355745 36 1 0 0.591445 -2.316997 0.258575 37 1 0 1.182211 -1.458156 -1.282386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.864599 0.000000 3 C 2.723803 1.406962 0.000000 4 C 4.065831 2.444272 1.392141 0.000000 5 C 4.678902 2.830003 2.413617 1.393194 0.000000 6 C 4.240979 2.439933 2.771576 2.401734 1.390385 7 C 2.977890 1.403484 2.398868 2.780200 2.419487 8 H 3.222668 2.167002 3.389552 3.851333 3.368655 9 H 5.124926 3.417187 3.857962 3.389000 2.150168 10 H 5.763555 3.916466 3.400477 2.157245 1.086465 11 H 4.862498 3.421276 2.148074 1.086165 2.155030 12 H 2.742625 2.152695 1.085037 2.144266 3.392369 13 C 1.856607 2.954298 3.325220 4.600314 5.403275 14 C 2.833364 3.102560 3.164849 4.156721 4.932141 15 C 4.144580 4.474296 4.371880 5.199080 6.006248 16 C 4.679290 5.448445 5.421081 6.388528 7.272116 17 C 4.166528 5.371510 5.519541 6.689067 7.605136 18 C 2.867843 4.299900 4.627011 5.919891 6.792953 19 H 3.019601 4.726937 5.167273 6.527101 7.388973 20 H 5.017565 6.367133 6.529012 7.723375 8.666747 21 H 5.765658 6.480829 6.379261 7.254676 8.139720 22 H 4.984488 4.977387 4.730949 5.296939 6.023594 23 H 2.949674 2.534782 2.513596 3.291053 3.940603 24 C 1.899737 3.198424 4.416114 5.632704 5.911939 25 C 2.795533 4.436754 5.506594 6.810862 7.226020 26 C 4.132760 5.644882 6.806239 8.066852 8.356769 27 C 4.738265 5.916687 7.219402 8.355814 8.415748 28 C 4.278197 5.069100 6.447203 7.450290 7.339407 29 C 3.000241 3.672935 5.051272 6.064289 6.019070 30 H 3.223450 3.303650 4.709026 5.530093 5.277161 31 H 5.151340 5.667601 7.072553 7.942816 7.648681 32 H 5.823383 6.980684 8.296524 9.413767 9.422176 33 H 4.933217 6.569361 7.650304 8.955616 9.331682 34 H 2.843796 4.672561 5.523812 6.892686 7.501446 35 C 1.654962 2.819140 3.159102 4.460481 5.291285 36 H 2.395241 2.966917 3.202871 4.309834 5.058541 37 H 2.402683 3.781474 3.956470 5.265175 6.223922 6 7 8 9 10 6 C 0.000000 7 C 1.396511 0.000000 8 H 2.113644 1.072251 0.000000 9 H 1.086424 2.150805 2.421554 0.000000 10 H 2.153793 3.405008 4.259780 2.481805 0.000000 11 H 3.389898 3.866301 4.937488 4.292036 2.489857 12 H 3.856500 3.384236 4.297155 4.942881 4.291051 13 C 5.190612 4.099627 4.438048 6.109164 6.427888 14 C 4.894949 4.082585 4.573234 5.797119 5.851264 15 C 6.085557 5.391520 5.865725 6.946311 6.820034 16 C 7.301650 6.467140 6.850091 8.177447 8.128148 17 C 7.510705 6.486011 6.770131 8.410206 8.558031 18 C 6.586437 5.449643 5.689061 7.492123 7.812125 19 H 7.102024 5.872815 6.013467 7.991295 8.440681 20 H 8.559916 7.494843 7.730001 9.456391 9.626099 21 H 8.228979 7.463386 7.851826 9.082710 8.935787 22 H 6.219997 5.741397 6.272038 7.020978 6.706594 23 H 3.949409 3.326665 3.939170 4.840169 4.825816 24 C 5.078042 3.681562 3.323524 5.687889 6.977859 25 C 6.462866 5.067853 4.727892 7.094748 8.303867 26 C 7.458350 6.070846 5.537907 7.957779 9.415830 27 C 7.344605 6.019252 5.278420 7.661888 9.424102 28 C 6.176199 4.919966 4.070063 6.393126 8.301734 29 C 4.928807 3.610561 2.875938 5.282891 7.014329 30 H 4.076088 2.867234 1.966513 4.306395 6.212101 31 H 6.382389 5.260901 4.285081 6.415433 8.535902 32 H 8.303798 7.010893 6.208680 8.545508 10.410865 33 H 8.486736 7.093382 6.603519 9.019546 10.401400 34 H 6.913843 5.547629 5.391468 7.659118 8.587676 35 C 5.099170 4.010465 4.377382 6.034288 6.320896 36 H 4.911502 3.977342 4.385676 5.804297 6.024052 37 H 6.120945 5.038298 5.399172 7.081043 7.237509 11 12 13 14 15 11 H 0.000000 12 H 2.462068 0.000000 13 C 5.193775 3.020561 0.000000 14 C 4.653598 2.975164 1.405696 0.000000 15 C 5.510665 4.052861 2.438876 1.394801 0.000000 16 C 6.672140 4.937132 2.823081 2.416201 1.391004 17 C 7.061110 4.965256 2.438141 2.779697 2.403988 18 C 6.419508 4.137590 1.407398 2.407474 2.781248 19 H 7.058758 4.659832 2.165754 3.395904 3.858805 20 H 8.065536 5.915808 3.417884 3.866037 3.389746 21 H 7.451491 5.873389 3.909490 3.401978 2.153989 22 H 5.504222 4.509137 3.418476 2.151723 1.086396 23 H 3.860685 2.638199 2.159872 1.082180 2.139598 24 C 6.552953 4.617144 2.990277 4.039993 5.196872 25 C 7.652075 5.489781 3.449294 4.704794 5.653673 26 C 8.953601 6.856100 4.728963 5.915079 6.768495 27 C 9.329372 7.465704 5.503382 6.523531 7.437335 28 C 8.477424 6.871471 5.241537 6.081382 7.117872 29 C 7.084525 5.502596 4.114925 4.903283 6.057910 30 H 6.594437 5.350006 4.411730 4.949993 6.161021 31 H 9.004194 7.614027 6.141966 6.850252 7.882416 32 H 10.398364 8.551997 6.534910 7.539201 8.389812 33 H 9.793833 7.588173 5.346302 6.585917 7.313039 34 H 7.622458 5.294704 3.210096 4.580403 5.422088 35 C 5.047249 2.811157 2.894779 3.959500 5.144036 36 H 4.873270 2.998063 3.858094 4.772787 6.013340 37 H 5.718123 3.363991 3.068399 4.238727 5.222738 16 17 18 19 20 16 C 0.000000 17 C 1.392340 0.000000 18 C 2.417040 1.393385 0.000000 19 H 3.380535 2.127815 1.078053 0.000000 20 H 2.151209 1.086355 2.149866 2.442704 0.000000 21 H 1.086410 2.154630 3.401978 4.273731 2.481324 22 H 2.150292 3.390160 3.867632 4.945193 4.289363 23 H 3.388246 3.861707 3.395404 4.304913 4.948058 24 C 5.523080 4.817184 3.537951 3.364069 5.483349 25 C 5.633143 4.643416 3.423312 2.867805 5.050223 26 C 6.649546 5.628610 4.564092 3.940501 5.878550 27 C 7.486705 6.626509 5.578986 5.120820 6.972306 28 C 7.422919 6.762756 5.660096 5.418083 7.302885 29 C 6.517705 5.957483 4.778165 4.686855 6.643976 30 H 6.828237 6.459125 5.316742 5.392287 7.254557 31 H 8.272583 7.707720 6.647083 6.468347 8.274544 32 H 8.371049 7.489166 6.519227 6.015462 7.743871 33 H 6.999135 5.854418 4.912616 4.133571 5.906190 34 H 5.223767 4.080451 2.866905 2.071179 4.372800 35 C 5.489893 4.786558 3.485421 3.306786 5.466904 36 H 6.472973 5.841248 4.557211 4.380896 6.533809 37 H 5.310015 4.436959 3.223792 2.847487 4.950225 21 22 23 24 25 21 H 0.000000 22 H 2.481262 0.000000 23 H 4.284107 2.457852 0.000000 24 C 6.561009 6.068671 4.239867 0.000000 25 C 6.603597 6.636500 5.168277 1.409383 0.000000 26 C 7.540966 7.728963 6.375896 2.453746 1.390312 27 C 8.378843 8.301403 6.812725 2.849222 2.413932 28 C 8.364980 7.879137 6.159834 2.453875 2.764121 29 C 7.520390 6.801526 4.891634 1.406927 2.385585 30 H 7.830911 6.773519 4.704338 2.167199 3.379017 31 H 9.192182 8.559908 6.814649 3.429205 3.851022 32 H 9.211128 9.242809 7.844424 3.935660 3.401191 33 H 7.815276 8.313732 7.162870 3.428329 2.146276 34 H 6.169733 6.469558 5.197586 2.158241 1.079197 35 C 6.539121 6.018979 4.149211 2.957877 3.378862 36 H 7.519569 6.807392 4.769816 3.566246 4.110815 37 H 6.298456 6.169303 4.653227 3.519623 3.535609 26 27 28 29 30 26 C 0.000000 27 C 1.392499 0.000000 28 C 2.393641 1.387689 0.000000 29 C 2.768587 2.417705 1.397171 0.000000 30 H 3.839689 3.362784 2.108334 1.072596 0.000000 31 H 3.382515 2.147308 1.086972 2.152759 2.414733 32 H 2.158508 1.086438 2.153845 3.405076 4.254876 33 H 1.086557 2.153000 3.382391 3.855025 4.926209 34 H 2.121227 3.375633 3.842305 3.374927 4.295340 35 C 4.690152 5.503978 5.262745 4.131937 4.448411 36 H 5.320043 5.993796 5.640493 4.514772 4.683581 37 H 4.807814 5.833473 5.830483 4.828940 5.300196 31 32 33 34 35 31 H 0.000000 32 H 2.481878 0.000000 33 H 4.286335 2.489641 0.000000 34 H 4.929190 4.270922 2.431569 0.000000 35 C 6.180357 6.540926 5.288193 3.054398 0.000000 36 H 6.461982 7.003429 5.952172 3.912975 1.083217 37 H 6.823524 6.823272 5.201224 2.888369 1.084551 36 37 36 H 0.000000 37 H 1.860423 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 0.043059 -0.158917 0.782023 2 6 0 -1.527868 -0.992793 0.222051 3 6 0 -2.672286 -0.371701 0.755059 4 6 0 -3.953795 -0.840421 0.479208 5 6 0 -4.129722 -1.954572 -0.338536 6 6 0 -3.013631 -2.589135 -0.872242 7 6 0 -1.729448 -2.113982 -0.597747 8 1 0 -0.907076 -2.644263 -1.036187 9 1 0 -3.137228 -3.461458 -1.507926 10 1 0 -5.127551 -2.326320 -0.554285 11 1 0 -4.814542 -0.336321 0.909038 12 1 0 -2.548263 0.487883 1.405474 13 6 0 -0.049749 1.561782 0.090956 14 6 0 -1.104230 1.916847 -0.768101 15 6 0 -1.209987 3.208389 -1.284052 16 6 0 -0.265849 4.175260 -0.954423 17 6 0 0.785211 3.844240 -0.103360 18 6 0 0.895829 2.553924 0.410809 19 1 0 1.716016 2.337617 1.076168 20 1 0 1.524136 4.594881 0.162525 21 1 0 -0.348076 5.181076 -1.356739 22 1 0 -2.033003 3.458178 -1.947759 23 1 0 -1.848644 1.180717 -1.042099 24 6 0 1.667057 -0.886414 0.116907 25 6 0 2.831289 -0.262783 0.608847 26 6 0 4.108472 -0.684296 0.256570 27 6 0 4.279584 -1.763496 -0.606622 28 6 0 3.155750 -2.410405 -1.100775 29 6 0 1.875433 -1.977168 -0.746969 30 1 0 1.051334 -2.521406 -1.165451 31 1 0 3.269647 -3.259143 -1.770236 32 1 0 5.275658 -2.098571 -0.882140 33 1 0 4.974887 -0.171901 0.665694 34 1 0 2.745109 0.555148 1.307581 35 6 0 -0.008039 -0.134885 2.436022 36 1 0 -0.449912 -0.956865 2.985982 37 1 0 0.407488 0.694160 2.998403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672477 0.2817369 0.1859636 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1547.2259586882 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.70D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999048 -0.001759 0.001153 -0.043565 Ang= -5.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.52094780 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0079 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 15 -0.003560913 -0.002016492 -0.000006797 2 6 -0.004658247 0.001466806 0.000523280 3 6 0.004076523 -0.002232547 -0.000759637 4 6 0.000708326 0.000120700 -0.000260963 5 6 0.000246234 -0.000196053 0.001947486 6 6 -0.000778820 -0.000220817 0.000888849 7 6 0.002376747 0.001224612 -0.003302433 8 1 -0.007487849 0.000330125 -0.004419422 9 1 -0.000643001 -0.000251967 -0.000420953 10 1 0.000010168 -0.000027827 0.000277864 11 1 0.000425879 0.000125666 -0.000291922 12 1 -0.000455938 -0.001222088 -0.000041318 13 6 -0.005504136 0.004036423 0.000921274 14 6 -0.002673163 0.000658293 -0.000415237 15 6 0.000504187 -0.000089906 0.000996521 16 6 0.001491057 0.002466682 -0.000418006 17 6 0.000135343 -0.001479567 -0.001179204 18 6 0.001147228 -0.000947234 0.002983736 19 1 -0.001723403 -0.002933551 -0.002683770 20 1 -0.000303662 -0.000576178 -0.000464555 21 1 0.000031355 0.000268997 -0.000138693 22 1 -0.000210143 -0.000165381 0.000758595 23 1 -0.000432274 0.001304158 0.000415886 24 6 -0.008516173 0.011784767 0.004209092 25 6 0.002880483 -0.001712573 0.002600515 26 6 0.001092116 -0.000174533 -0.001743406 27 6 -0.002350427 -0.000078955 -0.001530671 28 6 -0.000813539 -0.000802353 0.001776300 29 6 0.004420651 0.000723359 -0.001164606 30 1 0.001891379 0.001717737 0.008817410 31 1 0.000366312 -0.000183510 0.000946931 32 1 -0.000116904 0.000007296 -0.000182797 33 1 0.000606039 0.000233987 -0.000328724 34 1 0.004012101 -0.002113601 -0.001708225 35 6 0.017583933 -0.008951826 -0.005725052 36 1 -0.002330405 0.000052118 -0.000516321 37 1 -0.001447062 -0.000144766 -0.000361029 ------------------------------------------------------------------- Cartesian Forces: Max 0.017583933 RMS 0.003136383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016647762 RMS 0.003625108 Search for a local minimum. Step number 3 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.48D-02 DEPred=-1.91D-02 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 5.0454D-01 1.3100D+00 Trust test= 1.30D+00 RLast= 4.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00767 0.00767 0.00802 0.01345 0.01349 Eigenvalues --- 0.01366 0.01763 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01783 Eigenvalues --- 0.04392 0.04399 0.06247 0.08346 0.08892 Eigenvalues --- 0.15917 0.15994 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16116 0.17152 0.18991 0.21991 Eigenvalues --- 0.22000 0.22000 0.22000 0.22002 0.22016 Eigenvalues --- 0.23406 0.23496 0.23615 0.23885 0.23932 Eigenvalues --- 0.24246 0.24984 0.25923 0.33352 0.34767 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35033 Eigenvalues --- 0.38073 0.38141 0.38206 0.38261 0.38568 Eigenvalues --- 0.38623 0.41650 0.41782 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.47091 0.54030 2.33115 RFO step: Lambda=-1.06127095D-02 EMin= 7.66649945D-03 Quartic linear search produced a step of 0.04669. Iteration 1 RMS(Cart)= 0.15129698 RMS(Int)= 0.00449264 Iteration 2 RMS(Cart)= 0.01095755 RMS(Int)= 0.00027390 Iteration 3 RMS(Cart)= 0.00004728 RMS(Int)= 0.00027305 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52358 -0.00627 0.00062 -0.00205 -0.00143 3.52216 R2 3.50848 -0.00171 0.00224 -0.01195 -0.00971 3.49877 R3 3.58998 -0.00729 0.00351 -0.01176 -0.00825 3.58173 R4 3.12743 0.01608 0.00750 0.01340 0.02090 3.14833 R5 2.65877 0.00206 -0.00171 0.01055 0.00887 2.66764 R6 2.65220 -0.00268 -0.00187 -0.00151 -0.00335 2.64885 R7 2.63077 0.00119 -0.00245 0.00676 0.00431 2.63508 R8 2.05042 -0.00022 -0.00040 0.00010 -0.00029 2.05013 R9 2.63275 0.00370 -0.00198 0.00887 0.00687 2.63962 R10 2.05255 0.00032 -0.00030 0.00143 0.00113 2.05369 R11 2.62745 0.00313 -0.00229 0.00860 0.00627 2.63372 R12 2.05312 0.00027 -0.00028 0.00129 0.00101 2.05413 R13 2.63902 0.00088 -0.00229 0.00674 0.00445 2.64347 R14 2.05304 0.00017 -0.00029 0.00104 0.00075 2.05380 R15 2.02626 0.00834 0.00037 0.00751 0.00788 2.03414 R16 2.65638 0.00046 -0.00145 0.00326 0.00181 2.65819 R17 2.65960 -0.00113 -0.00131 -0.00090 -0.00222 2.65738 R18 2.63579 0.00099 -0.00232 0.00652 0.00420 2.64000 R19 2.04502 0.00030 -0.00063 0.00203 0.00141 2.04643 R20 2.62862 0.00257 -0.00263 0.01118 0.00856 2.63717 R21 2.05299 0.00033 -0.00028 0.00145 0.00116 2.05415 R22 2.63114 0.00292 -0.00252 0.01170 0.00919 2.64033 R23 2.05302 0.00028 -0.00028 0.00128 0.00100 2.05401 R24 2.63312 0.00030 -0.00243 0.00488 0.00245 2.63557 R25 2.05291 0.00032 -0.00029 0.00141 0.00112 2.05403 R26 2.03722 0.00430 -0.00099 0.01431 0.01332 2.05055 R27 2.66335 -0.00218 -0.00152 -0.00020 -0.00166 2.66169 R28 2.65871 -0.00389 -0.00161 -0.00495 -0.00652 2.65219 R29 2.62731 0.00108 -0.00260 0.00666 0.00408 2.63139 R30 2.03939 0.00454 -0.00089 0.01480 0.01391 2.05329 R31 2.63144 0.00502 -0.00204 0.01235 0.01026 2.64170 R32 2.05329 0.00032 -0.00027 0.00136 0.00109 2.05439 R33 2.62235 0.00522 -0.00251 0.01432 0.01174 2.63409 R34 2.05307 0.00019 -0.00028 0.00107 0.00078 2.05385 R35 2.64027 0.00049 -0.00224 0.00583 0.00357 2.64384 R36 2.05408 0.00014 -0.00024 0.00087 0.00063 2.05470 R37 2.02691 0.00879 0.00044 0.00834 0.00877 2.03569 R38 2.04698 -0.00027 -0.00054 0.00021 -0.00033 2.04665 R39 2.04950 -0.00044 -0.00043 -0.00050 -0.00093 2.04857 A1 1.83442 0.00949 -0.00179 0.01888 0.01586 1.85028 A2 2.03064 -0.01665 -0.00021 -0.02149 -0.02308 2.00757 A3 1.85524 0.00329 -0.00072 0.02105 0.02004 1.87528 A4 1.84142 -0.00469 -0.00129 -0.07018 -0.07151 1.76991 A5 1.93585 -0.00449 -0.00018 -0.00327 -0.00271 1.93314 A6 1.96261 0.01266 0.00400 0.05211 0.05599 2.01859 A7 1.95422 0.01000 -0.00229 0.00258 -0.00001 1.95421 A8 2.28325 -0.01501 0.00291 -0.00743 -0.00480 2.27844 A9 2.04554 0.00499 -0.00063 0.00416 0.00339 2.04893 A10 2.12358 -0.00342 0.00029 -0.00354 -0.00322 2.12036 A11 2.07583 0.00138 -0.00031 -0.00006 -0.00046 2.07537 A12 2.08372 0.00204 0.00002 0.00343 0.00336 2.08708 A13 2.09647 -0.00003 0.00010 0.00051 0.00061 2.09708 A14 2.08842 -0.00039 -0.00027 -0.00218 -0.00247 2.08594 A15 2.09828 0.00042 0.00017 0.00162 0.00177 2.10005 A16 2.08165 0.00055 -0.00019 -0.00102 -0.00124 2.08042 A17 2.10153 -0.00022 0.00013 0.00063 0.00077 2.10229 A18 2.10000 -0.00032 0.00005 0.00037 0.00043 2.10043 A19 2.10298 -0.00061 0.00008 0.00040 0.00049 2.10347 A20 2.09408 0.00107 0.00015 0.00380 0.00394 2.09802 A21 2.08612 -0.00046 -0.00023 -0.00420 -0.00443 2.08169 A22 2.11612 -0.00148 0.00034 -0.00058 -0.00019 2.11593 A23 2.12206 -0.00175 0.00060 -0.00209 -0.00153 2.12053 A24 2.04500 0.00324 -0.00094 0.00264 0.00166 2.04666 A25 2.09332 0.00633 -0.00012 0.02618 0.02608 2.11940 A26 2.13550 -0.00775 0.00188 -0.03457 -0.03267 2.10283 A27 2.05423 0.00142 -0.00177 0.00840 0.00658 2.06081 A28 2.11394 -0.00075 0.00087 -0.00536 -0.00452 2.10942 A29 2.09316 0.00140 -0.00006 0.00801 0.00797 2.10112 A30 2.07608 -0.00065 -0.00082 -0.00267 -0.00347 2.07261 A31 2.09961 0.00018 0.00022 0.00127 0.00148 2.10109 A32 2.09016 -0.00084 -0.00018 -0.00496 -0.00514 2.08502 A33 2.09341 0.00066 -0.00004 0.00368 0.00364 2.09706 A34 2.08515 -0.00087 -0.00042 -0.00180 -0.00223 2.08292 A35 2.09948 0.00049 0.00023 0.00117 0.00140 2.10087 A36 2.09855 0.00039 0.00019 0.00064 0.00082 2.09938 A37 2.10092 -0.00015 0.00029 -0.00092 -0.00066 2.10027 A38 2.09300 0.00083 -0.00006 0.00480 0.00475 2.09775 A39 2.08926 -0.00068 -0.00023 -0.00388 -0.00410 2.08516 A40 2.11251 0.00017 0.00080 -0.00164 -0.00089 2.11161 A41 2.10595 -0.00054 0.00053 -0.00405 -0.00352 2.10244 A42 2.06457 0.00037 -0.00134 0.00554 0.00421 2.06877 A43 1.99820 0.00088 -0.00030 -0.03776 -0.03837 1.95983 A44 2.26331 -0.00957 0.00196 0.01653 0.01806 2.28137 A45 2.02086 0.00864 -0.00170 0.01963 0.01781 2.03866 A46 2.13678 -0.00414 0.00086 -0.00841 -0.00751 2.12928 A47 2.08908 0.00149 0.00029 -0.00120 -0.00108 2.08800 A48 2.05691 0.00263 -0.00117 0.00899 0.00767 2.06458 A49 2.10008 -0.00088 0.00026 -0.00303 -0.00277 2.09731 A50 2.08763 -0.00016 -0.00031 -0.00166 -0.00199 2.08564 A51 2.09543 0.00104 0.00005 0.00462 0.00465 2.10008 A52 2.07432 0.00079 -0.00051 0.00208 0.00150 2.07582 A53 2.10469 -0.00049 0.00027 -0.00177 -0.00147 2.10322 A54 2.10414 -0.00029 0.00024 -0.00034 -0.00007 2.10407 A55 2.10296 -0.00097 0.00008 0.00002 0.00007 2.10303 A56 2.09262 0.00150 0.00008 0.00565 0.00574 2.09836 A57 2.08760 -0.00054 -0.00016 -0.00568 -0.00583 2.08177 A58 2.13129 -0.00344 0.00101 -0.01042 -0.00933 2.12197 A59 2.11665 -0.00070 0.00034 0.00352 0.00382 2.12046 A60 2.03524 0.00414 -0.00135 0.00691 0.00551 2.04076 A61 2.10481 -0.00123 0.00045 -0.00804 -0.00780 2.09700 A62 2.11473 0.00029 0.00089 0.00006 0.00074 2.11547 A63 2.06358 0.00092 -0.00134 0.00760 0.00605 2.06964 D1 -1.09984 -0.00545 -0.00257 -0.15655 -0.15942 -1.25925 D2 2.06328 -0.00450 -0.00159 -0.11543 -0.11740 1.94588 D3 -3.12920 0.00295 0.00049 -0.07059 -0.07028 3.08370 D4 0.03391 0.00390 0.00147 -0.02948 -0.02826 0.00565 D5 0.95366 -0.00457 -0.00403 -0.14172 -0.14516 0.80849 D6 -2.16642 -0.00362 -0.00305 -0.10061 -0.10314 -2.26956 D7 -0.09789 0.00572 -0.00209 -0.08734 -0.08942 -0.18730 D8 3.02586 0.00570 -0.00291 -0.08717 -0.09006 2.93580 D9 2.05759 -0.01104 -0.00406 -0.13812 -0.14254 1.91505 D10 -1.10185 -0.01106 -0.00488 -0.13794 -0.14319 -1.24504 D11 -2.09588 -0.00117 -0.00012 -0.12067 -0.12044 -2.21633 D12 1.02786 -0.00119 -0.00094 -0.12049 -0.12109 0.90677 D13 -3.09709 0.00204 0.00208 0.11541 0.11807 -2.97902 D14 -0.00149 0.00107 -0.00003 0.07121 0.07208 0.07059 D15 1.16062 0.00262 0.00541 0.15196 0.15601 1.31663 D16 -2.02696 0.00165 0.00330 0.10776 0.11002 -1.91694 D17 -0.95175 0.00391 0.00419 0.17169 0.17619 -0.77556 D18 2.14385 0.00294 0.00208 0.12749 0.13020 2.27405 D19 0.61794 -0.00570 0.00190 0.02057 0.02324 0.64119 D20 -2.53580 -0.00777 0.00135 -0.01725 -0.01512 -2.55092 D21 2.60285 0.00507 -0.00074 0.05268 0.05182 2.65467 D22 -0.55089 0.00299 -0.00129 0.01485 0.01345 -0.53744 D23 -1.62301 0.00439 0.00004 -0.00421 -0.00484 -1.62784 D24 1.50644 0.00231 -0.00051 -0.04204 -0.04320 1.46323 D25 -3.12891 0.00071 0.00058 0.02085 0.02149 -3.10742 D26 0.00144 0.00016 0.00006 0.00309 0.00323 0.00466 D27 -0.00562 -0.00038 -0.00026 -0.01428 -0.01457 -0.02019 D28 3.12472 -0.00093 -0.00077 -0.03205 -0.03284 3.09188 D29 3.12073 -0.00080 -0.00095 -0.03531 -0.03625 3.08448 D30 -0.01636 -0.00061 -0.00075 -0.02760 -0.02835 -0.04471 D31 0.00157 0.00016 0.00007 0.00758 0.00769 0.00926 D32 -3.13552 0.00035 0.00028 0.01530 0.01559 -3.11993 D33 0.00469 0.00033 0.00021 0.01127 0.01148 0.01617 D34 3.14055 0.00003 -0.00005 0.00166 0.00161 -3.14103 D35 -3.12560 0.00089 0.00073 0.02913 0.02989 -3.09571 D36 0.01026 0.00058 0.00047 0.01953 0.02002 0.03028 D37 0.00047 -0.00006 0.00002 -0.00109 -0.00108 -0.00061 D38 3.13810 -0.00022 -0.00016 -0.00716 -0.00734 3.13076 D39 -3.13536 0.00025 0.00028 0.00859 0.00888 -3.12647 D40 0.00228 0.00008 0.00010 0.00251 0.00262 0.00490 D41 -0.00446 -0.00017 -0.00020 -0.00550 -0.00572 -0.01017 D42 3.13703 -0.00024 -0.00021 -0.00923 -0.00946 3.12757 D43 3.14109 -0.00000 -0.00002 0.00057 0.00054 -3.14155 D44 -0.00061 -0.00007 -0.00003 -0.00316 -0.00320 -0.00381 D45 0.00343 0.00012 0.00015 0.00213 0.00229 0.00571 D46 3.14071 -0.00008 -0.00004 -0.00527 -0.00530 3.13541 D47 -3.13805 0.00018 0.00016 0.00584 0.00599 -3.13206 D48 -0.00077 -0.00001 -0.00004 -0.00156 -0.00160 -0.00237 D49 3.12329 -0.00060 -0.00083 -0.01851 -0.01931 3.10398 D50 -0.02270 -0.00072 -0.00103 -0.02260 -0.02365 -0.04635 D51 -0.00127 -0.00048 -0.00005 -0.01823 -0.01828 -0.01955 D52 3.13592 -0.00061 -0.00026 -0.02232 -0.02261 3.11331 D53 -3.11971 0.00055 0.00099 0.02061 0.02160 -3.09811 D54 0.00237 0.00027 0.00010 0.01177 0.01188 0.01425 D55 0.00441 0.00058 0.00019 0.02097 0.02119 0.02560 D56 3.12649 0.00031 -0.00070 0.01213 0.01147 3.13796 D57 -0.00009 0.00014 -0.00001 0.00579 0.00575 0.00566 D58 3.13944 0.00004 -0.00010 0.00171 0.00159 3.14104 D59 -3.13732 0.00026 0.00020 0.00982 0.00998 -3.12734 D60 0.00221 0.00016 0.00010 0.00574 0.00583 0.00804 D61 -0.00162 0.00012 -0.00007 0.00451 0.00441 0.00278 D62 3.14109 -0.00006 -0.00002 -0.00256 -0.00259 3.13849 D63 -3.14115 0.00023 0.00002 0.00861 0.00860 -3.13255 D64 0.00156 0.00004 0.00007 0.00153 0.00160 0.00316 D65 0.00475 -0.00003 0.00022 -0.00178 -0.00154 0.00321 D66 -3.13673 -0.00017 0.00022 -0.00645 -0.00620 3.14026 D67 -3.13796 0.00016 0.00017 0.00529 0.00545 -3.13251 D68 0.00375 0.00002 0.00017 0.00063 0.00080 0.00454 D69 -0.00624 -0.00033 -0.00028 -0.01130 -0.01155 -0.01779 D70 -3.12877 -0.00005 0.00059 -0.00256 -0.00193 -3.13069 D71 3.13524 -0.00020 -0.00029 -0.00664 -0.00693 3.12832 D72 0.01271 0.00008 0.00058 0.00210 0.00269 0.01541 D73 3.11338 -0.00096 -0.00128 -0.02703 -0.02768 3.08569 D74 0.00339 -0.00017 0.00017 -0.00355 -0.00292 0.00047 D75 0.01109 0.00034 0.00052 0.01057 0.01110 0.02219 D76 -3.09889 0.00113 0.00197 0.03404 0.03585 -3.06304 D77 -3.10097 0.00113 0.00185 0.04553 0.04810 -3.05286 D78 0.03697 0.00125 0.00169 0.04852 0.05081 0.08778 D79 -0.00586 -0.00002 -0.00028 -0.00038 -0.00078 -0.00663 D80 3.13208 0.00010 -0.00044 0.00261 0.00193 3.13400 D81 -0.00586 -0.00034 -0.00027 -0.01172 -0.01184 -0.01770 D82 -3.13824 -0.00004 0.00015 -0.00273 -0.00256 -3.14080 D83 3.10467 -0.00113 -0.00170 -0.03495 -0.03642 3.06825 D84 -0.02771 -0.00083 -0.00127 -0.02596 -0.02714 -0.05485 D85 -0.00511 0.00008 -0.00024 0.00231 0.00204 -0.00307 D86 -3.13802 0.00019 0.00016 0.00585 0.00597 -3.13204 D87 3.12723 -0.00023 -0.00066 -0.00675 -0.00736 3.11987 D88 -0.00568 -0.00012 -0.00026 -0.00321 -0.00342 -0.00910 D89 0.01020 0.00025 0.00047 0.00766 0.00809 0.01830 D90 -3.13412 0.00008 0.00035 0.00324 0.00365 -3.13047 D91 -3.14007 0.00013 0.00007 0.00412 0.00414 -3.13592 D92 -0.00121 -0.00003 -0.00006 -0.00030 -0.00030 -0.00151 D93 -0.00464 -0.00029 -0.00020 -0.00874 -0.00881 -0.01345 D94 3.14045 -0.00040 -0.00005 -0.01159 -0.01139 3.12906 D95 3.13968 -0.00013 -0.00008 -0.00434 -0.00442 3.13525 D96 0.00158 -0.00024 0.00007 -0.00720 -0.00701 -0.00543 Item Value Threshold Converged? Maximum Force 0.016648 0.000450 NO RMS Force 0.003625 0.000300 NO Maximum Displacement 0.626621 0.001800 NO RMS Displacement 0.150519 0.001200 NO Predicted change in Energy=-6.778826D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.143191 -0.060392 0.115601 2 6 0 -0.040072 0.001181 1.975572 3 6 0 1.277888 -0.202571 2.438432 4 6 0 1.574430 -0.236197 3.800543 5 6 0 0.555722 -0.085839 4.744341 6 6 0 -0.754702 0.098092 4.306882 7 6 0 -1.047378 0.144264 2.939756 8 1 0 -2.077674 0.282644 2.660433 9 1 0 -1.561837 0.203761 5.026985 10 1 0 0.779943 -0.121314 5.807371 11 1 0 2.600603 -0.394682 4.121336 12 1 0 2.069281 -0.363030 1.713919 13 6 0 0.648427 1.499234 -0.491724 14 6 0 0.976673 2.546216 0.388479 15 6 0 1.614246 3.699353 -0.075694 16 6 0 1.931366 3.834820 -1.427950 17 6 0 1.601867 2.806666 -2.314800 18 6 0 0.958949 1.657985 -1.854015 19 1 0 0.725930 0.873342 -2.566395 20 1 0 1.841305 2.898215 -3.371087 21 1 0 2.424835 4.733321 -1.789359 22 1 0 1.856956 4.494697 0.624385 23 1 0 0.730854 2.474610 1.440701 24 6 0 -1.891966 0.104933 -0.596356 25 6 0 -1.932609 -0.157227 -1.979651 26 6 0 -3.126767 -0.157292 -2.695868 27 6 0 -4.338031 0.086977 -2.042128 28 6 0 -4.327119 0.325118 -0.668763 29 6 0 -3.120657 0.341206 0.039450 30 1 0 -3.177941 0.542542 1.096155 31 1 0 -5.258082 0.507237 -0.137379 32 1 0 -5.274223 0.079469 -2.594158 33 1 0 -3.111095 -0.365687 -3.762727 34 1 0 -1.017592 -0.418744 -2.504012 35 6 0 0.717710 -1.394702 -0.388480 36 1 0 0.700771 -2.305894 0.196686 37 1 0 1.265428 -1.389226 -1.323978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.863844 0.000000 3 C 2.726761 1.411656 0.000000 4 C 4.069389 2.448159 1.394423 0.000000 5 C 4.681278 2.833483 2.419167 1.396828 0.000000 6 C 4.238620 2.440306 2.777216 2.406862 1.393705 7 C 2.972421 1.401710 2.403848 2.785602 2.424748 8 H 3.214975 2.167966 3.397722 3.860946 3.378346 9 H 5.118987 3.415836 3.863905 3.396159 2.155879 10 H 5.766466 3.920474 3.406509 2.161427 1.086998 11 H 4.866833 3.425518 2.149103 1.086764 2.159875 12 H 2.746132 2.156497 1.084882 2.148247 3.398699 13 C 1.851469 2.967447 3.446473 4.721521 5.471511 14 C 2.850081 3.166992 3.442219 4.443120 5.106707 15 C 4.154619 4.541028 4.653921 5.524070 6.219397 16 C 4.675362 5.492478 5.628185 6.636092 7.440507 17 C 4.143923 5.382750 5.635041 6.830607 7.700162 18 C 2.836709 4.290545 4.689189 5.995062 6.836799 19 H 2.969905 4.687951 5.148839 6.518353 7.375355 20 H 4.984834 6.365465 6.609298 7.831222 8.741709 21 H 5.762232 6.530209 6.599450 7.527703 8.331094 22 H 5.000829 5.061236 5.068572 5.705188 6.296711 23 H 2.991000 2.645424 2.908954 3.691741 4.183374 24 C 1.895371 3.170976 4.399145 5.609366 5.877977 25 C 2.757078 4.387549 5.461576 6.761376 7.170005 26 C 4.100668 5.601353 6.764915 8.019404 8.301961 27 C 4.719555 5.884023 7.190119 8.318560 8.368683 28 C 4.274237 5.047397 6.430337 7.424153 7.301556 29 C 3.005393 3.654339 5.039644 6.043431 5.986162 30 H 3.245724 3.303434 4.712889 5.523149 5.257791 31 H 5.152505 5.652282 7.060987 7.921057 7.614673 32 H 5.804295 6.948734 8.266600 9.375281 9.373855 33 H 4.893168 6.518731 7.598957 8.897975 9.267906 34 H 2.784846 4.604189 5.453780 6.819041 7.424606 35 C 1.666022 2.848062 3.118718 4.429900 5.299548 36 H 2.400235 3.005973 3.127691 4.246729 5.062692 37 H 2.412964 3.811114 3.945128 5.261718 6.247159 6 7 8 9 10 6 C 0.000000 7 C 1.398865 0.000000 8 H 2.120166 1.076420 0.000000 9 H 1.086822 2.150520 2.423402 0.000000 10 H 2.157485 3.410696 4.269938 2.489701 0.000000 11 H 3.396370 3.872254 4.947654 4.301656 2.496447 12 H 3.861473 3.387268 4.302327 4.947998 4.298508 13 C 5.192166 4.060388 4.341407 6.084380 6.505541 14 C 4.934050 4.046624 4.428834 5.783327 6.043079 15 C 6.147192 5.368038 5.726305 6.952986 7.064277 16 C 7.352985 6.447478 6.738340 8.188605 8.326262 17 C 7.532361 6.458889 6.683012 8.407494 8.672848 18 C 6.582288 5.412665 5.611852 7.471098 7.867324 19 H 7.073558 5.830427 5.960608 7.958747 8.432806 20 H 8.575030 7.466958 7.653681 9.453522 9.720500 21 H 8.292102 7.448506 7.738331 9.103463 9.164249 22 H 6.301720 5.720346 6.112953 7.034428 7.023593 23 H 4.008704 3.292383 3.765672 4.824379 5.080260 24 C 5.033404 3.635789 3.266916 5.633890 6.942478 25 C 6.401028 5.007505 4.663144 7.025720 8.246026 26 C 7.398001 6.014571 5.475774 7.888082 9.357818 27 C 7.290425 5.970834 5.221263 7.595608 9.372923 28 C 6.129498 4.879634 4.018129 6.332698 8.259643 29 C 4.885471 3.570581 2.821489 5.227267 6.978361 30 H 4.047023 2.845487 1.930053 4.263566 6.188789 31 H 6.340291 5.227862 4.241838 6.358065 8.496639 32 H 8.249289 6.963808 6.153855 8.478153 10.357554 33 H 8.419398 7.031519 6.537988 8.943350 10.333764 34 H 6.835533 5.472886 5.318573 7.576255 8.508742 35 C 5.142261 4.069534 4.463578 6.089226 6.325658 36 H 4.979082 4.072313 4.526625 5.894875 6.021498 37 H 6.164383 5.087248 5.463241 7.132024 7.259438 11 12 13 14 15 11 H 0.000000 12 H 2.465555 0.000000 13 C 5.355206 3.217408 0.000000 14 C 5.021976 3.378505 1.406653 0.000000 15 C 5.945509 4.462368 2.438526 1.397026 0.000000 16 C 7.009360 5.245217 2.824431 2.423088 1.395533 17 C 7.257406 5.147429 2.437628 2.786830 2.410527 18 C 6.527885 4.248234 1.406223 2.412064 2.785503 19 H 7.060313 4.653417 2.168412 3.404800 3.870276 20 H 8.219251 6.045244 3.416260 3.873736 3.398969 21 H 7.827108 6.194527 3.911368 3.409337 2.159350 22 H 6.057038 4.982939 3.417461 2.151076 1.087010 23 H 4.349092 3.149323 2.166199 1.082924 2.140054 24 C 6.533713 4.609538 2.899762 3.893437 5.048214 25 C 7.604501 5.449765 3.408744 4.623913 5.574804 26 C 8.906930 6.818172 4.674872 5.801756 6.649529 27 C 9.293273 7.440702 5.409528 6.340488 7.235035 28 C 8.453194 6.860369 5.115266 5.846473 6.858353 29 C 7.066551 5.498660 3.978589 4.666048 5.806007 30 H 6.589513 5.360507 4.251789 4.666512 5.856940 31 H 8.983821 7.607557 5.999705 6.580739 7.577750 32 H 10.360287 8.525396 6.443116 7.352187 8.179072 33 H 9.735645 7.538564 5.320845 6.513182 7.242072 34 H 7.548983 5.227125 3.240920 4.597237 5.457290 35 C 4.988363 2.703918 2.896606 4.025116 5.181795 36 H 4.760774 2.819492 3.867254 4.863731 6.080429 37 H 5.694142 3.305764 3.068638 4.301580 5.251050 16 17 18 19 20 16 C 0.000000 17 C 1.397202 0.000000 18 C 2.421929 1.394681 0.000000 19 H 3.394037 2.137360 1.085102 0.000000 20 H 2.158963 1.086947 2.149006 2.447795 0.000000 21 H 1.086937 2.159946 3.407448 4.288299 2.491984 22 H 2.157093 3.399019 3.872444 4.957269 4.302650 23 H 3.394195 3.869459 3.402067 4.315194 4.956394 24 C 5.405689 4.739123 3.481579 3.365247 5.425760 25 C 5.583110 4.624879 3.416414 2.911043 5.051162 26 C 6.567290 5.593768 4.549398 3.990269 5.871438 27 C 7.329999 6.538612 5.528241 5.151401 6.917614 28 C 7.215470 6.634787 5.578877 5.425390 7.209218 29 C 6.315184 5.824365 4.686395 4.676519 6.541492 30 H 6.581430 6.293444 5.202074 5.363200 7.120272 31 H 8.026615 7.555623 6.551528 6.468582 8.159346 32 H 8.208728 7.402449 6.472399 6.052507 7.692833 33 H 6.965763 5.862792 4.929876 4.205849 5.944131 34 H 5.286499 4.159403 2.939729 2.171001 4.464003 35 C 5.468213 4.705734 3.394832 3.144424 5.346732 36 H 6.470099 5.766959 4.470388 4.212220 6.411909 37 H 5.267347 4.324399 3.108112 2.637019 4.785858 21 22 23 24 25 21 H 0.000000 22 H 2.491102 0.000000 23 H 4.290062 2.452597 0.000000 24 C 6.440498 5.900394 4.079724 0.000000 25 C 6.552938 6.540811 5.071431 1.408505 0.000000 26 C 7.453868 7.583046 6.238538 2.449786 1.392473 27 C 8.209066 8.057056 6.597309 2.841446 2.418593 28 C 8.141061 7.569703 5.886700 2.446159 2.772140 29 C 7.306689 6.509245 4.620504 1.403480 2.395133 30 H 7.568350 6.418121 4.373817 2.170213 3.391329 31 H 8.922782 8.191696 6.498326 3.421000 3.859306 32 H 9.032249 8.983705 7.620874 3.928297 3.405881 33 H 7.780783 8.218979 7.064242 3.425444 2.147474 34 H 6.237372 6.495521 5.195124 2.162851 1.086555 35 C 6.513786 6.083486 4.279912 3.017039 3.329769 36 H 7.514474 6.911421 4.939807 3.628125 4.035829 37 H 6.248711 6.226281 4.781051 3.568064 3.489294 26 27 28 29 30 26 C 0.000000 27 C 1.397928 0.000000 28 C 2.404728 1.393901 0.000000 29 C 2.780378 2.424788 1.399062 0.000000 30 H 3.856400 3.376709 2.117267 1.077238 0.000000 31 H 3.395580 2.156659 1.087303 2.151143 2.418644 32 H 2.162860 1.086852 2.159744 3.412073 4.269337 33 H 1.087135 2.161189 3.395370 3.867343 4.943489 34 H 2.133961 3.390341 3.856740 3.386681 4.307248 35 C 4.651369 5.521815 5.337287 4.234331 4.597081 36 H 5.256750 6.010629 5.740289 4.651363 4.895615 37 H 4.763520 5.838978 5.885989 4.908266 5.415930 31 32 33 34 35 31 H 0.000000 32 H 2.493794 0.000000 33 H 4.302871 2.498568 0.000000 34 H 4.943698 4.286636 2.443345 0.000000 35 C 6.276186 6.552973 5.206166 2.905038 0.000000 36 H 6.597972 7.012797 5.828523 3.715896 1.083041 37 H 6.896431 6.821837 5.113617 2.747089 1.084058 36 37 36 H 0.000000 37 H 1.863206 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.021072 -0.145775 0.802532 2 6 0 -1.666780 -0.786590 0.206783 3 6 0 -2.747600 -0.130715 0.834818 4 6 0 -4.069484 -0.483559 0.565489 5 6 0 -4.351051 -1.519301 -0.328428 6 6 0 -3.296780 -2.191006 -0.944656 7 6 0 -1.972003 -1.826337 -0.682349 8 1 0 -1.198826 -2.383985 -1.182255 9 1 0 -3.496733 -3.007985 -1.632949 10 1 0 -5.379417 -1.805049 -0.534286 11 1 0 -4.877042 0.043163 1.066957 12 1 0 -2.538296 0.646062 1.562678 13 6 0 0.165693 1.543309 0.067650 14 6 0 -0.709896 2.010499 -0.929221 15 6 0 -0.585574 3.303382 -1.443691 16 6 0 0.418439 4.154254 -0.979488 17 6 0 1.301227 3.699337 0.003319 18 6 0 1.182750 2.406427 0.512716 19 1 0 1.877539 2.086976 1.282565 20 1 0 2.089078 4.350017 0.373940 21 1 0 0.516778 5.159130 -1.381963 22 1 0 -1.274282 3.640792 -2.214033 23 1 0 -1.490087 1.367951 -1.318012 24 6 0 1.492180 -1.035191 0.087384 25 6 0 2.687851 -0.653133 0.726360 26 6 0 3.913423 -1.230717 0.404878 27 6 0 3.983511 -2.236818 -0.563136 28 6 0 2.810485 -2.649837 -1.192727 29 6 0 1.586211 -2.051164 -0.876314 30 1 0 0.718085 -2.406504 -1.405969 31 1 0 2.839281 -3.437915 -1.941281 32 1 0 4.935870 -2.697606 -0.812005 33 1 0 4.811234 -0.905408 0.924466 34 1 0 2.657584 0.076259 1.531141 35 6 0 -0.089764 -0.062182 2.465037 36 1 0 -0.624510 -0.818647 3.026095 37 1 0 0.432788 0.715437 3.010408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3647365 0.2812077 0.1895223 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1547.3680762239 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.78D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.997937 -0.003448 0.007694 0.063637 Ang= -7.36 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.52804790 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0081 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 15 -0.001710864 0.004964499 0.001059941 2 6 0.002091629 -0.004307382 -0.000810483 3 6 0.000861022 0.000157530 0.001047863 4 6 -0.001645792 0.000336454 -0.000304066 5 6 -0.000108685 -0.000245758 -0.001085184 6 6 0.000799545 0.000368402 -0.000467416 7 6 -0.000174812 0.001299382 -0.000970308 8 1 -0.004186748 0.000470887 -0.003169798 9 1 -0.000026821 -0.000022752 -0.000233243 10 1 -0.000093958 0.000018091 -0.000136428 11 1 -0.000054713 0.000202007 -0.000057994 12 1 -0.000544678 0.000278982 -0.000499054 13 6 -0.001527552 0.003101603 0.001191605 14 6 -0.001336798 -0.000927113 -0.002455754 15 6 -0.000394897 -0.000139144 -0.001394926 16 6 -0.000661586 -0.000912488 0.000731599 17 6 -0.000467646 0.000256230 0.000819466 18 6 0.002786628 -0.001412443 0.000316380 19 1 -0.000054509 0.000088549 0.000326664 20 1 -0.000072842 0.000061535 0.000081294 21 1 0.000085889 -0.000262842 0.000134036 22 1 0.000010898 -0.000118302 -0.000009501 23 1 -0.000063423 -0.001243664 0.001467439 24 6 -0.004181957 -0.000762623 0.002486402 25 6 0.000343118 -0.002644907 0.000042889 26 6 -0.000588654 0.000902875 0.000792435 27 6 0.001307126 -0.000111513 0.001181609 28 6 0.000320924 0.000504031 -0.001743073 29 6 0.001533757 0.001131525 -0.001083361 30 1 0.001781943 0.001690673 0.004851431 31 1 0.000094215 -0.000198643 -0.000051755 32 1 0.000095521 -0.000174089 0.000172376 33 1 -0.000162753 0.000321112 0.000054387 34 1 -0.000120355 -0.000602639 0.000895207 35 6 0.010070492 -0.001728032 -0.002083008 36 1 -0.002587376 -0.000382695 -0.000916832 37 1 -0.001415287 0.000042662 -0.000180838 ------------------------------------------------------------------- Cartesian Forces: Max 0.010070492 RMS 0.001711628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013203936 RMS 0.002439284 Search for a local minimum. Step number 4 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.10D-03 DEPred=-6.78D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-01 DXNew= 8.4853D-01 1.6623D+00 Trust test= 1.05D+00 RLast= 5.54D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00567 0.00768 0.00907 0.01355 0.01360 Eigenvalues --- 0.01513 0.01746 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.01768 0.01776 0.02026 Eigenvalues --- 0.04179 0.04401 0.05643 0.08567 0.08869 Eigenvalues --- 0.15744 0.15981 0.15995 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16066 0.16114 0.17085 0.19144 0.21987 Eigenvalues --- 0.21999 0.21999 0.22000 0.22010 0.22017 Eigenvalues --- 0.23314 0.23488 0.23580 0.23861 0.24034 Eigenvalues --- 0.24226 0.24810 0.26377 0.33419 0.34753 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34847 0.35078 Eigenvalues --- 0.38113 0.38181 0.38242 0.38285 0.38506 Eigenvalues --- 0.38602 0.41664 0.41779 0.41789 0.41789 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41838 0.47614 0.54326 2.13988 RFO step: Lambda=-8.20726727D-03 EMin= 5.66657915D-03 Quartic linear search produced a step of 0.91808. Iteration 1 RMS(Cart)= 0.17489576 RMS(Int)= 0.02556941 Iteration 2 RMS(Cart)= 0.09328371 RMS(Int)= 0.00324180 Iteration 3 RMS(Cart)= 0.00535917 RMS(Int)= 0.00060073 Iteration 4 RMS(Cart)= 0.00001426 RMS(Int)= 0.00060067 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52216 -0.00689 -0.00131 -0.01483 -0.01614 3.50601 R2 3.49877 -0.00239 -0.00891 -0.02078 -0.02969 3.46908 R3 3.58173 -0.00324 -0.00758 0.00284 -0.00474 3.57699 R4 3.14833 0.00575 0.01919 -0.01433 0.00486 3.15318 R5 2.66764 -0.00184 0.00814 -0.00181 0.00639 2.67403 R6 2.64885 -0.00146 -0.00308 0.00344 0.00040 2.64925 R7 2.63508 -0.00098 0.00396 0.00120 0.00517 2.64024 R8 2.05013 -0.00011 -0.00027 0.00084 0.00057 2.05070 R9 2.63962 0.00022 0.00631 -0.00046 0.00580 2.64542 R10 2.05369 -0.00010 0.00104 0.00003 0.00107 2.05476 R11 2.63372 -0.00007 0.00576 0.00052 0.00623 2.63995 R12 2.05413 -0.00015 0.00092 -0.00021 0.00072 2.05484 R13 2.64347 -0.00151 0.00408 0.00043 0.00450 2.64797 R14 2.05380 -0.00014 0.00069 0.00001 0.00070 2.05449 R15 2.03414 0.00489 0.00723 -0.00170 0.00553 2.03967 R16 2.65819 -0.00340 0.00166 -0.00995 -0.00829 2.64990 R17 2.65738 -0.00100 -0.00204 0.00054 -0.00149 2.65589 R18 2.64000 -0.00079 0.00386 0.00218 0.00604 2.64603 R19 2.04643 0.00152 0.00129 0.00858 0.00987 2.05630 R20 2.63717 -0.00122 0.00786 0.00021 0.00807 2.64524 R21 2.05415 -0.00009 0.00107 0.00001 0.00108 2.05523 R22 2.64033 -0.00079 0.00844 0.00144 0.00987 2.65020 R23 2.05401 -0.00022 0.00092 -0.00056 0.00035 2.05437 R24 2.63557 -0.00094 0.00225 0.00287 0.00512 2.64069 R25 2.05403 -0.00009 0.00103 0.00004 0.00106 2.05509 R26 2.05055 -0.00027 0.01223 -0.00262 0.00961 2.06016 R27 2.66169 -0.00175 -0.00152 0.00186 0.00039 2.66208 R28 2.65219 -0.00223 -0.00598 0.00095 -0.00494 2.64725 R29 2.63139 -0.00044 0.00375 0.00392 0.00764 2.63903 R30 2.05329 -0.00039 0.01277 -0.00372 0.00904 2.06234 R31 2.64170 -0.00027 0.00942 -0.00340 0.00593 2.64763 R32 2.05439 -0.00012 0.00100 -0.00014 0.00086 2.05525 R33 2.63409 -0.00091 0.01078 -0.00409 0.00663 2.64072 R34 2.05385 -0.00017 0.00072 -0.00019 0.00052 2.05438 R35 2.64384 -0.00071 0.00328 0.00367 0.00699 2.65083 R36 2.05470 -0.00014 0.00057 -0.00009 0.00048 2.05519 R37 2.03569 0.00498 0.00805 -0.00224 0.00582 2.04150 R38 2.04665 -0.00013 -0.00031 0.00117 0.00087 2.04752 R39 2.04857 -0.00056 -0.00086 -0.00100 -0.00186 2.04671 A1 1.85028 0.00214 0.01456 -0.02641 -0.01443 1.83585 A2 2.00757 -0.01279 -0.02119 -0.00946 -0.03439 1.97317 A3 1.87528 0.00523 0.01840 0.02080 0.03869 1.91398 A4 1.76991 0.00253 -0.06565 0.00784 -0.05832 1.71159 A5 1.93314 -0.00376 -0.00249 -0.00660 -0.00708 1.92606 A6 2.01859 0.00607 0.05140 0.00843 0.05947 2.07806 A7 1.95421 0.00924 -0.00001 0.01363 0.01317 1.96738 A8 2.27844 -0.01320 -0.00441 -0.01596 -0.02084 2.25760 A9 2.04893 0.00399 0.00311 0.00608 0.00897 2.05790 A10 2.12036 -0.00282 -0.00296 -0.00471 -0.00761 2.11275 A11 2.07537 0.00063 -0.00042 -0.00406 -0.00458 2.07079 A12 2.08708 0.00218 0.00309 0.00918 0.01217 2.09925 A13 2.09708 0.00023 0.00056 0.00112 0.00168 2.09876 A14 2.08594 -0.00015 -0.00227 0.00079 -0.00150 2.08444 A15 2.10005 -0.00008 0.00163 -0.00176 -0.00015 2.09990 A16 2.08042 0.00099 -0.00113 0.00260 0.00139 2.08181 A17 2.10229 -0.00043 0.00070 -0.00091 -0.00019 2.10210 A18 2.10043 -0.00056 0.00040 -0.00156 -0.00116 2.09927 A19 2.10347 -0.00075 0.00045 -0.00128 -0.00085 2.10262 A20 2.09802 0.00057 0.00362 0.00023 0.00385 2.10187 A21 2.08169 0.00018 -0.00407 0.00106 -0.00301 2.07868 A22 2.11593 -0.00165 -0.00017 -0.00346 -0.00356 2.11237 A23 2.12053 -0.00118 -0.00140 -0.00112 -0.00257 2.11796 A24 2.04666 0.00283 0.00152 0.00463 0.00610 2.05276 A25 2.11940 -0.00235 0.02394 -0.02318 0.00069 2.12010 A26 2.10283 0.00089 -0.03000 0.00984 -0.02021 2.08261 A27 2.06081 0.00145 0.00604 0.01300 0.01895 2.07976 A28 2.10942 -0.00040 -0.00415 -0.00470 -0.00888 2.10054 A29 2.10112 -0.00074 0.00732 -0.01026 -0.00295 2.09818 A30 2.07261 0.00114 -0.00319 0.01505 0.01186 2.08446 A31 2.10109 -0.00018 0.00136 -0.00253 -0.00122 2.09988 A32 2.08502 0.00004 -0.00472 0.00257 -0.00215 2.08287 A33 2.09706 0.00014 0.00335 0.00003 0.00338 2.10043 A34 2.08292 0.00029 -0.00205 0.00502 0.00292 2.08584 A35 2.10087 -0.00017 0.00128 -0.00292 -0.00164 2.09924 A36 2.09938 -0.00011 0.00076 -0.00203 -0.00127 2.09810 A37 2.10027 -0.00027 -0.00060 -0.00188 -0.00251 2.09776 A38 2.09775 0.00010 0.00436 -0.00130 0.00307 2.10082 A39 2.08516 0.00018 -0.00376 0.00320 -0.00056 2.08461 A40 2.11161 -0.00088 -0.00082 -0.00816 -0.00904 2.10257 A41 2.10244 0.00022 -0.00323 0.00013 -0.00314 2.09929 A42 2.06877 0.00066 0.00386 0.00865 0.01247 2.08125 A43 1.95983 0.00529 -0.03522 -0.00607 -0.04160 1.91823 A44 2.28137 -0.00874 0.01658 0.00829 0.02446 2.30583 A45 2.03866 0.00346 0.01635 0.00071 0.01701 2.05567 A46 2.12928 -0.00230 -0.00689 -0.00116 -0.00807 2.12120 A47 2.08800 0.00049 -0.00099 -0.00700 -0.00815 2.07985 A48 2.06458 0.00180 0.00704 0.00857 0.01547 2.08005 A49 2.09731 -0.00015 -0.00254 -0.00102 -0.00363 2.09368 A50 2.08564 0.00027 -0.00183 0.00433 0.00250 2.08815 A51 2.10008 -0.00012 0.00426 -0.00335 0.00092 2.10100 A52 2.07582 0.00106 0.00138 0.00301 0.00430 2.08012 A53 2.10322 -0.00047 -0.00135 -0.00077 -0.00207 2.10115 A54 2.10407 -0.00060 -0.00007 -0.00219 -0.00221 2.10186 A55 2.10303 -0.00052 0.00007 0.00033 0.00043 2.10346 A56 2.09836 0.00024 0.00527 -0.00306 0.00219 2.10055 A57 2.08177 0.00028 -0.00535 0.00276 -0.00261 2.07916 A58 2.12197 -0.00155 -0.00856 -0.00188 -0.01053 2.11143 A59 2.12046 -0.00123 0.00350 -0.00197 0.00117 2.12163 A60 2.04076 0.00278 0.00506 0.00388 0.00858 2.04934 A61 2.09700 -0.00078 -0.00716 -0.00675 -0.01540 2.08160 A62 2.11547 -0.00016 0.00068 -0.00527 -0.00608 2.10939 A63 2.06964 0.00085 0.00556 0.00949 0.01355 2.08319 D1 -1.25925 -0.00016 -0.14636 0.04455 -0.10198 -1.36123 D2 1.94588 -0.00108 -0.10778 -0.03016 -0.13803 1.80785 D3 3.08370 0.00174 -0.06452 0.05586 -0.00962 3.07408 D4 0.00565 0.00081 -0.02595 -0.01885 -0.04568 -0.04003 D5 0.80849 -0.00082 -0.13327 0.03369 -0.09858 0.70992 D6 -2.26956 -0.00175 -0.09469 -0.04103 -0.13463 -2.40419 D7 -0.18730 0.00496 -0.08209 -0.05873 -0.14112 -0.32842 D8 2.93580 0.00464 -0.08268 -0.08085 -0.16364 2.77216 D9 1.91505 -0.00731 -0.13087 -0.07639 -0.20781 1.70724 D10 -1.24504 -0.00763 -0.13146 -0.09850 -0.23033 -1.47537 D11 -2.21633 -0.00052 -0.11058 -0.06510 -0.17512 -2.39144 D12 0.90677 -0.00084 -0.11117 -0.08722 -0.19763 0.70914 D13 -2.97902 0.00139 0.10840 0.17551 0.28544 -2.69358 D14 0.07059 0.00181 0.06618 0.21576 0.28375 0.35434 D15 1.31663 0.00281 0.14323 0.20610 0.34689 1.66352 D16 -1.91694 0.00324 0.10101 0.24635 0.34520 -1.57174 D17 -0.77556 0.00262 0.16176 0.20460 0.36684 -0.40872 D18 2.27405 0.00305 0.11953 0.24485 0.36514 2.63920 D19 0.64119 -0.00227 0.02134 0.05364 0.07685 0.71803 D20 -2.55092 -0.00457 -0.01388 -0.00550 -0.01739 -2.56831 D21 2.65467 0.00127 0.04757 0.03050 0.07785 2.73252 D22 -0.53744 -0.00103 0.01235 -0.02864 -0.01638 -0.55382 D23 -1.62784 0.00573 -0.00444 0.04127 0.03499 -1.59285 D24 1.46323 0.00343 -0.03966 -0.01786 -0.05924 1.40399 D25 -3.10742 0.00002 0.01973 -0.04090 -0.02152 -3.12894 D26 0.00466 0.00012 0.00296 -0.02475 -0.02207 -0.01740 D27 -0.02019 0.00008 -0.01338 0.02210 0.00880 -0.01140 D28 3.09188 0.00018 -0.03015 0.03825 0.00826 3.10014 D29 3.08448 0.00092 -0.03328 0.05809 0.02459 3.10907 D30 -0.04471 0.00078 -0.02602 0.05302 0.02681 -0.01790 D31 0.00926 -0.00015 0.00706 -0.02013 -0.01310 -0.00384 D32 -3.11993 -0.00029 0.01431 -0.02520 -0.01088 -3.13080 D33 0.01617 0.00006 0.01054 -0.00721 0.00326 0.01943 D34 -3.14103 0.00008 0.00148 0.00359 0.00505 -3.13597 D35 -3.09571 -0.00002 0.02744 -0.02325 0.00410 -3.09162 D36 0.03028 0.00001 0.01838 -0.01245 0.00589 0.03617 D37 -0.00061 -0.00018 -0.00099 -0.01030 -0.01128 -0.01189 D38 3.13076 -0.00002 -0.00674 0.00435 -0.00239 3.12837 D39 -3.12647 -0.00020 0.00816 -0.02121 -0.01308 -3.13955 D40 0.00490 -0.00005 0.00240 -0.00656 -0.00418 0.00071 D41 -0.01017 0.00009 -0.00525 0.01218 0.00695 -0.00322 D42 3.12757 0.00014 -0.00868 0.01339 0.00466 3.13223 D43 -3.14155 -0.00007 0.00050 -0.00245 -0.00194 3.13970 D44 -0.00381 -0.00001 -0.00294 -0.00125 -0.00423 -0.00804 D45 0.00571 0.00009 0.00210 0.00341 0.00546 0.01118 D46 3.13541 0.00020 -0.00487 0.00824 0.00326 3.13867 D47 -3.13206 0.00004 0.00550 0.00222 0.00770 -3.12436 D48 -0.00237 0.00014 -0.00147 0.00705 0.00551 0.00314 D49 3.10398 0.00011 -0.01773 0.01236 -0.00558 3.09840 D50 -0.04635 0.00026 -0.02171 0.02412 0.00220 -0.04415 D51 -0.01955 0.00043 -0.01678 0.03398 0.01730 -0.00224 D52 3.11331 0.00058 -0.02076 0.04574 0.02508 3.13839 D53 -3.09811 -0.00013 0.01983 -0.01676 0.00302 -3.09508 D54 0.01425 0.00016 0.01091 0.00839 0.01921 0.03346 D55 0.02560 -0.00048 0.01945 -0.03853 -0.01915 0.00645 D56 3.13796 -0.00019 0.01053 -0.01338 -0.00296 3.13500 D57 0.00566 -0.00018 0.00528 -0.01314 -0.00784 -0.00218 D58 3.14104 -0.00001 0.00146 -0.00063 0.00086 -3.14129 D59 -3.12734 -0.00032 0.00916 -0.02459 -0.01548 3.14036 D60 0.00804 -0.00015 0.00535 -0.01208 -0.00678 0.00126 D61 0.00278 -0.00005 0.00405 -0.00440 -0.00035 0.00243 D62 3.13849 0.00014 -0.00238 0.00917 0.00677 -3.13792 D63 -3.13255 -0.00022 0.00789 -0.01701 -0.00912 3.14152 D64 0.00316 -0.00004 0.00147 -0.00343 -0.00200 0.00117 D65 0.00321 0.00001 -0.00142 -0.00000 -0.00145 0.00176 D66 3.14026 0.00009 -0.00569 0.00611 0.00034 3.14060 D67 -3.13251 -0.00018 0.00500 -0.01356 -0.00856 -3.14107 D68 0.00454 -0.00010 0.00073 -0.00746 -0.00677 -0.00223 D69 -0.01779 0.00028 -0.01060 0.02220 0.01154 -0.00625 D70 -3.13069 0.00000 -0.00177 -0.00234 -0.00423 -3.13492 D71 3.12832 0.00021 -0.00636 0.01615 0.00976 3.13807 D72 0.01541 -0.00007 0.00247 -0.00839 -0.00601 0.00940 D73 3.08569 0.00003 -0.02541 0.04514 0.02029 3.10599 D74 0.00047 0.00015 -0.00268 0.03613 0.03380 0.03427 D75 0.02219 0.00040 0.01019 0.01047 0.02071 0.04290 D76 -3.06304 0.00051 0.03292 0.00145 0.03422 -3.02882 D77 -3.05286 -0.00076 0.04416 -0.05177 -0.00695 -3.05982 D78 0.08778 -0.00000 0.04665 -0.00948 0.03761 0.12538 D79 -0.00663 -0.00028 -0.00071 -0.01030 -0.01116 -0.01779 D80 3.13400 0.00048 0.00177 0.03199 0.03340 -3.11578 D81 -0.01770 -0.00034 -0.01087 -0.01165 -0.02226 -0.03997 D82 -3.14080 -0.00016 -0.00235 -0.00983 -0.01205 3.13034 D83 3.06825 -0.00050 -0.03344 -0.00323 -0.03650 3.03174 D84 -0.05485 -0.00031 -0.02492 -0.00141 -0.02629 -0.08114 D85 -0.00307 0.00020 0.00187 0.01203 0.01392 0.01085 D86 -3.13204 0.00019 0.00549 0.00702 0.01247 -3.11957 D87 3.11987 0.00002 -0.00675 0.01028 0.00364 3.12352 D88 -0.00910 0.00001 -0.00314 0.00527 0.00219 -0.00690 D89 0.01830 -0.00006 0.00743 -0.01192 -0.00455 0.01374 D90 -3.13047 -0.00008 0.00335 -0.00785 -0.00453 -3.13500 D91 -3.13592 -0.00005 0.00381 -0.00690 -0.00310 -3.13903 D92 -0.00151 -0.00007 -0.00028 -0.00284 -0.00308 -0.00459 D93 -0.01345 0.00011 -0.00809 0.01141 0.00337 -0.01008 D94 3.12906 -0.00062 -0.01046 -0.02903 -0.03940 3.08966 D95 3.13525 0.00013 -0.00406 0.00741 0.00333 3.13858 D96 -0.00543 -0.00060 -0.00643 -0.03303 -0.03944 -0.04487 Item Value Threshold Converged? Maximum Force 0.013204 0.000450 NO RMS Force 0.002439 0.000300 NO Maximum Displacement 1.205009 0.001800 NO RMS Displacement 0.242865 0.001200 NO Predicted change in Energy=-5.466796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.083354 -0.102560 0.060169 2 6 0 0.015878 -0.071690 1.912558 3 6 0 1.318638 -0.341283 2.394706 4 6 0 1.586872 -0.376299 3.765425 5 6 0 0.557825 -0.166320 4.690995 6 6 0 -0.734787 0.092322 4.228539 7 6 0 -1.000259 0.145382 2.853692 8 1 0 -2.015717 0.345721 2.547592 9 1 0 -1.549672 0.249550 4.930839 10 1 0 0.760681 -0.205047 5.758580 11 1 0 2.598785 -0.580795 4.106752 12 1 0 2.105997 -0.549738 1.677605 13 6 0 0.618562 1.503425 -0.485843 14 6 0 0.727601 2.591194 0.392349 15 6 0 1.313970 3.789000 -0.034320 16 6 0 1.799642 3.911570 -1.341431 17 6 0 1.692198 2.826111 -2.222923 18 6 0 1.102548 1.632246 -1.799010 19 1 0 1.032682 0.796145 -2.495118 20 1 0 2.064013 2.906345 -3.241741 21 1 0 2.257871 4.840672 -1.671030 22 1 0 1.390331 4.622113 0.660606 23 1 0 0.355879 2.511297 1.411910 24 6 0 -1.843488 0.141372 -0.592026 25 6 0 -1.970244 -0.451316 -1.863689 26 6 0 -3.185376 -0.450797 -2.551956 27 6 0 -4.325575 0.106286 -1.958167 28 6 0 -4.224104 0.668040 -0.682673 29 6 0 -2.993435 0.690105 -0.009844 30 1 0 -2.961249 1.180206 0.952368 31 1 0 -5.098383 1.100191 -0.201356 32 1 0 -5.279587 0.092118 -2.479236 33 1 0 -3.245903 -0.908146 -3.536854 34 1 0 -1.116305 -0.978798 -2.292147 35 6 0 0.831886 -1.366713 -0.530132 36 1 0 0.806754 -2.322282 -0.020007 37 1 0 1.341073 -1.286542 -1.482682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.855303 0.000000 3 C 2.733612 1.415037 0.000000 4 C 4.073513 2.448249 1.397156 0.000000 5 C 4.675439 2.832379 2.425364 1.399897 0.000000 6 C 4.223465 2.440116 2.787026 2.413335 1.396999 7 C 2.950587 1.401923 2.413462 2.792250 2.429087 8 H 3.181550 2.169073 3.407826 3.870799 3.388138 9 H 5.098774 3.415283 3.874049 3.404084 2.161484 10 H 5.761492 3.919745 3.412554 2.164391 1.087377 11 H 4.878259 3.427110 2.151103 1.087331 2.163018 12 H 2.758500 2.156925 1.085182 2.158371 3.409452 13 C 1.835756 2.931986 3.491506 4.748080 5.439797 14 C 2.832719 3.147782 3.599747 4.574057 5.109898 15 C 4.135901 4.514455 4.791600 5.644666 6.208455 16 C 4.650096 5.443953 5.681272 6.671662 7.386573 17 C 4.116091 5.320668 5.611990 6.791674 7.618642 18 C 2.805791 4.226108 4.639911 5.935635 6.756607 19 H 2.929624 4.605935 5.028508 6.393446 7.265813 20 H 4.956542 6.295265 6.547688 7.752664 8.639339 21 H 5.737066 6.480736 6.653197 7.564527 8.272575 22 H 4.985459 5.048593 5.258093 5.887500 6.313968 23 H 2.975295 2.652937 3.167019 3.923339 4.238256 24 C 1.892863 3.126592 4.376364 5.569805 5.811306 25 C 2.717207 4.283555 5.381708 6.659251 7.031090 26 C 4.070259 5.506691 6.690860 7.917652 8.157992 27 C 4.702525 5.819142 7.141777 8.243145 8.254288 28 C 4.276850 5.025920 6.419578 7.392135 7.241499 29 C 3.016918 3.651291 5.043768 6.030679 5.953385 30 H 3.274719 3.369346 4.765784 5.569686 5.307951 31 H 5.163867 5.656643 7.070753 7.912523 7.584975 32 H 5.786822 6.881616 8.214604 9.293194 9.249561 33 H 4.856878 6.405855 7.505983 8.772791 9.094842 34 H 2.714438 4.447947 5.319959 6.660657 7.226832 35 C 1.668593 2.882654 3.137374 4.472442 5.364348 36 H 2.392883 3.070091 3.165000 4.327231 5.186876 37 H 2.410642 3.841831 3.991010 5.332128 6.323185 6 7 8 9 10 6 C 0.000000 7 C 1.401247 0.000000 8 H 2.128515 1.079346 0.000000 9 H 1.087190 2.151103 2.430291 0.000000 10 H 2.160065 3.414980 4.280441 2.495905 0.000000 11 H 3.403031 3.879512 4.958129 4.310253 2.499670 12 H 3.871635 3.393405 4.306652 4.958458 4.310806 13 C 5.103740 3.951880 4.181080 5.967737 6.475484 14 C 4.806172 3.876301 4.148857 5.591704 6.051156 15 C 6.002899 5.193479 5.441439 6.736539 7.058061 16 C 7.213498 6.294655 6.511278 7.998104 8.272614 17 C 7.415202 6.340951 6.531369 8.265876 8.588367 18 C 6.486796 5.317914 5.501970 7.364577 7.785223 19 H 6.987623 5.759003 5.909699 7.881127 8.318648 20 H 8.459143 7.359823 7.531094 9.322465 9.611724 21 H 8.142957 7.289326 7.500994 8.897217 9.104942 22 H 6.145346 5.528623 5.783547 6.782169 7.048920 23 H 3.869676 3.084705 3.406459 4.596683 5.141589 24 C 4.946662 3.547396 3.150971 5.531733 6.872547 25 C 6.239962 4.852896 4.482938 6.843515 8.100468 26 C 7.230179 5.860990 5.292252 7.691440 9.203085 27 C 7.153271 5.849209 5.068988 7.428632 9.247439 28 C 6.052006 4.813754 3.926254 6.232113 8.191465 29 C 4.839703 3.531191 2.759531 5.166129 6.940418 30 H 4.107787 2.920851 2.033503 4.322835 6.234690 31 H 6.299265 5.199962 4.198663 6.297331 8.458908 32 H 8.102434 6.837807 5.998846 8.297365 10.219332 33 H 8.222407 6.855066 6.332932 8.713168 10.146535 34 H 6.619078 5.268483 5.097682 7.339494 8.302769 35 C 5.218065 4.134423 4.529201 6.173033 6.395502 36 H 5.124139 4.196762 4.655872 6.056231 6.154419 37 H 6.231253 5.131899 5.493217 7.200642 7.344547 11 12 13 14 15 11 H 0.000000 12 H 2.478823 0.000000 13 C 5.418227 3.332933 0.000000 14 C 5.230643 3.662964 1.402267 0.000000 15 C 6.155838 4.731030 2.431321 1.400220 0.000000 16 C 7.106524 5.395526 2.815341 2.428716 1.399800 17 C 7.245254 5.175104 2.433031 2.797371 2.420784 18 C 6.481845 4.225496 1.405435 2.421203 2.794713 19 H 6.923390 4.513870 2.170006 3.413611 3.884821 20 H 8.151472 6.012174 3.413575 3.884834 3.410161 21 H 7.930404 6.347673 3.902464 3.414589 2.162356 22 H 6.356614 5.319258 3.411186 2.153092 1.087580 23 H 4.674809 3.536021 2.164781 1.088147 2.154540 24 C 6.506445 4.607307 2.815698 3.685257 4.856518 25 C 7.519239 5.400573 3.524399 4.650263 5.666827 26 C 8.821101 6.774777 4.749501 5.764897 6.675215 27 C 9.230498 7.417164 5.344551 6.101990 7.004858 28 C 8.429116 6.864697 4.918132 5.419739 6.389915 29 C 7.059354 5.512613 3.732906 4.197858 5.306363 30 H 6.630629 5.403300 3.871430 3.989000 5.104592 31 H 8.979527 7.625998 5.738205 6.042985 6.955277 32 H 10.290617 8.499303 6.383852 7.111799 7.944781 33 H 9.627682 7.480767 5.482557 6.593387 7.424512 34 H 7.409873 5.130911 3.526178 4.832324 5.808263 35 C 5.023972 2.676735 2.878396 4.065326 5.201886 36 H 4.824344 2.777018 3.858556 4.931384 6.132312 37 H 5.772495 3.333977 3.049528 4.350738 5.278221 16 17 18 19 20 16 C 0.000000 17 C 1.402424 0.000000 18 C 2.427063 1.397391 0.000000 19 H 3.409559 2.151701 1.090189 0.000000 20 H 2.165998 1.087509 2.151561 2.464556 0.000000 21 H 1.087125 2.164031 3.412499 4.305626 2.499267 22 H 2.163461 3.410497 3.882247 4.972378 4.315788 23 H 3.409707 3.885469 3.411782 4.320263 4.972952 24 C 5.296074 4.729559 3.515487 3.510390 5.471256 25 C 5.789609 4.927886 3.713148 3.312465 5.426615 26 C 6.733946 5.885332 4.826209 4.398876 6.269155 27 C 7.237322 6.609171 5.640781 5.429101 7.093288 28 C 6.873133 6.483230 5.527126 5.561939 7.148374 29 C 5.926596 5.604944 4.567913 4.732594 6.398021 30 H 5.948777 5.869076 4.928374 5.290004 6.769296 31 H 7.535673 7.292293 6.425506 6.553148 7.987870 32 H 8.123933 7.493077 6.600481 6.351428 7.901250 33 H 7.314853 6.328976 5.327544 4.721876 6.544666 34 H 5.772548 4.729674 3.461798 2.794596 5.109843 35 C 5.427249 4.602766 3.267578 2.929068 5.208646 36 H 6.449256 5.669463 4.346337 3.987707 6.268877 37 H 5.220211 4.193466 2.945552 2.336175 4.604045 21 22 23 24 25 21 H 0.000000 22 H 2.497383 0.000000 23 H 4.306748 2.467811 0.000000 24 C 6.329994 5.666014 3.803882 0.000000 25 C 6.776372 6.588264 4.991740 1.408713 0.000000 26 C 7.642292 7.549310 6.084959 2.447991 1.396517 27 C 8.114100 7.740947 6.249601 2.833431 2.422278 28 C 7.771982 6.997212 5.362939 2.439863 2.779863 29 C 6.896591 5.926854 4.068910 1.400865 2.405515 30 H 6.893508 5.555907 3.603654 2.171110 3.402077 31 H 8.382459 7.433057 5.860275 3.415597 3.867270 32 H 8.945124 8.652587 7.263052 3.920557 3.409687 33 H 8.174457 8.348480 7.011112 3.426408 2.153017 34 H 6.755523 6.809713 5.297936 2.161941 1.091341 35 C 6.470450 6.131538 4.363150 3.071771 3.235469 36 H 7.492632 7.002030 5.061340 3.663410 3.822485 37 H 6.198286 6.285564 4.875741 3.601893 3.436217 26 27 28 29 30 26 C 0.000000 27 C 1.401064 0.000000 28 C 2.413498 1.397409 0.000000 29 C 2.792998 2.431339 1.402758 0.000000 30 H 3.871782 3.389086 2.128491 1.080317 0.000000 31 H 3.404479 2.161357 1.087559 2.153057 2.429985 32 H 2.164662 1.087130 2.161798 3.417891 4.281884 33 H 1.087592 2.164952 3.404055 3.880458 4.959371 34 H 2.151126 3.404169 3.867932 3.393783 4.311843 35 C 4.589670 5.550533 5.452203 4.374275 4.803381 36 H 5.084322 5.999601 5.889880 4.849332 5.235530 37 H 4.725522 5.854652 5.952445 4.986416 5.524879 31 32 33 34 35 31 H 0.000000 32 H 2.497554 0.000000 33 H 4.311687 2.500991 0.000000 34 H 4.954851 4.302880 2.467686 0.000000 35 C 6.431314 6.578548 5.087143 2.655301 0.000000 36 H 6.827653 6.994332 5.549056 3.265842 1.083500 37 H 6.986049 6.835712 5.040154 2.605503 1.083075 36 37 36 H 0.000000 37 H 1.870207 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.021458 -0.126895 0.871420 2 6 0 -1.647222 -0.774616 0.255385 3 6 0 -2.753877 -0.192832 0.918086 4 6 0 -4.062093 -0.566605 0.600424 5 6 0 -4.299454 -1.547164 -0.370078 6 6 0 -3.215502 -2.135861 -1.025892 7 6 0 -1.904143 -1.748059 -0.720212 8 1 0 -1.101433 -2.234910 -1.252771 9 1 0 -3.377937 -2.905394 -1.776504 10 1 0 -5.315877 -1.849212 -0.610995 11 1 0 -4.893166 -0.098685 1.122591 12 1 0 -2.567524 0.533375 1.702635 13 6 0 0.171990 1.518011 0.079673 14 6 0 -0.567263 1.874767 -1.057245 15 6 0 -0.439280 3.154151 -1.611691 16 6 0 0.426258 4.090860 -1.034750 17 6 0 1.167622 3.737888 0.102168 18 6 0 1.043933 2.459534 0.652819 19 1 0 1.622812 2.203649 1.540476 20 1 0 1.844868 4.454358 0.561171 21 1 0 0.522601 5.085127 -1.463694 22 1 0 -1.020725 3.413413 -2.493471 23 1 0 -1.245169 1.158263 -1.516734 24 6 0 1.467218 -0.982090 0.074291 25 6 0 2.579909 -0.909224 0.935152 26 6 0 3.800117 -1.501943 0.603436 27 6 0 3.923711 -2.229476 -0.587530 28 6 0 2.819126 -2.339759 -1.436342 29 6 0 1.605280 -1.716783 -1.110440 30 1 0 0.799119 -1.793323 -1.825515 31 1 0 2.892064 -2.905074 -2.362562 32 1 0 4.864424 -2.710912 -0.842734 33 1 0 4.642329 -1.417687 1.286397 34 1 0 2.466956 -0.434470 1.911306 35 6 0 -0.072607 0.030560 2.531779 36 1 0 -0.550310 -0.741872 3.122643 37 1 0 0.476510 0.818623 3.032257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3635663 0.2814115 0.1976262 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1552.1678057469 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.97D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999949 -0.007680 0.006464 -0.001133 Ang= -1.16 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.53425203 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0082 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 15 -0.002772837 0.015794109 0.003989155 2 6 0.005744396 -0.007259310 0.000658067 3 6 -0.003327526 0.000524521 0.003239576 4 6 -0.002826245 0.000273858 -0.001323023 5 6 -0.000739088 0.000665871 -0.003493786 6 6 0.002353971 0.000033838 -0.001963846 7 6 -0.000105108 0.000044362 0.000637327 8 1 -0.002811626 -0.000761901 -0.003037928 9 1 0.000568026 0.000064405 -0.000002894 10 1 -0.000062643 -0.000039490 -0.000469538 11 1 -0.000512173 -0.000037214 0.000075856 12 1 -0.000192182 0.000634764 0.000072442 13 6 0.005454094 0.000392684 -0.000650746 14 6 0.000041684 0.002742724 -0.002259751 15 6 -0.000252090 -0.001594797 -0.002809485 16 6 -0.001937980 -0.004070934 0.001598266 17 6 -0.001774517 0.000509365 0.003022796 18 6 0.001733935 0.002360273 -0.000840940 19 1 0.000041426 0.002397050 0.001952403 20 1 0.000051661 0.000507845 0.000592533 21 1 -0.000132090 -0.000358221 0.000161695 22 1 0.000286446 -0.000060959 -0.000702350 23 1 0.001165181 -0.000044838 -0.001546577 24 6 -0.001462926 -0.017294778 -0.000804168 25 6 -0.004950674 -0.001994167 -0.001135491 26 6 -0.001148955 0.002211719 0.003165325 27 6 0.003897566 -0.000364221 0.001131930 28 6 0.003303329 -0.000008268 -0.001213303 29 6 -0.001853837 0.004298595 -0.003428400 30 1 0.001893516 0.001186996 0.003673346 31 1 0.000035049 -0.000301507 -0.000452510 32 1 0.000158238 0.000026038 0.000326556 33 1 -0.000383944 0.000265346 0.000323216 34 1 -0.001254641 0.002509806 0.001423793 35 6 0.004144895 -0.001441626 0.001954270 36 1 -0.001580446 -0.000885067 -0.002047949 37 1 -0.000791887 -0.000926869 0.000184132 ------------------------------------------------------------------- Cartesian Forces: Max 0.017294778 RMS 0.003027578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013949276 RMS 0.002713859 Search for a local minimum. Step number 5 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.20D-03 DEPred=-5.47D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 9.97D-01 DXNew= 1.4270D+00 2.9923D+00 Trust test= 1.13D+00 RLast= 9.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00317 0.00770 0.00898 0.01361 0.01486 Eigenvalues --- 0.01528 0.01750 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01767 Eigenvalues --- 0.01767 0.01769 0.01776 0.01859 0.02057 Eigenvalues --- 0.04099 0.04406 0.06257 0.08737 0.09567 Eigenvalues --- 0.15632 0.15983 0.15991 0.15995 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16057 Eigenvalues --- 0.16082 0.16090 0.16895 0.19583 0.21995 Eigenvalues --- 0.21998 0.22000 0.22002 0.22009 0.22019 Eigenvalues --- 0.23358 0.23498 0.23574 0.23822 0.24019 Eigenvalues --- 0.24577 0.25541 0.26737 0.33482 0.34768 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34999 0.35087 Eigenvalues --- 0.38152 0.38220 0.38286 0.38297 0.38567 Eigenvalues --- 0.38757 0.41663 0.41772 0.41787 0.41789 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.42088 0.49500 0.54510 2.01247 RFO step: Lambda=-5.36507711D-03 EMin= 3.16575985D-03 Quartic linear search produced a step of 0.43910. Iteration 1 RMS(Cart)= 0.14654291 RMS(Int)= 0.02072534 Iteration 2 RMS(Cart)= 0.06666760 RMS(Int)= 0.00187980 Iteration 3 RMS(Cart)= 0.00319818 RMS(Int)= 0.00035060 Iteration 4 RMS(Cart)= 0.00000732 RMS(Int)= 0.00035059 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50601 -0.00580 -0.00709 -0.00489 -0.01198 3.49403 R2 3.46908 0.00466 -0.01304 0.01536 0.00232 3.47140 R3 3.57699 -0.00061 -0.00208 0.01074 0.00866 3.58566 R4 3.15318 0.00341 0.00213 -0.00053 0.00161 3.15479 R5 2.67403 -0.00510 0.00281 -0.00572 -0.00291 2.67113 R6 2.64925 -0.00244 0.00018 -0.00260 -0.00242 2.64684 R7 2.64024 -0.00361 0.00227 -0.00482 -0.00255 2.63769 R8 2.05070 -0.00031 0.00025 -0.00038 -0.00013 2.05057 R9 2.64542 -0.00257 0.00255 -0.00483 -0.00228 2.64314 R10 2.05476 -0.00045 0.00047 -0.00058 -0.00010 2.05465 R11 2.63995 -0.00297 0.00273 -0.00476 -0.00203 2.63791 R12 2.05484 -0.00047 0.00031 -0.00070 -0.00038 2.05446 R13 2.64797 -0.00370 0.00198 -0.00372 -0.00175 2.64623 R14 2.05449 -0.00042 0.00031 -0.00058 -0.00028 2.05422 R15 2.03967 0.00337 0.00243 -0.00174 0.00069 2.04036 R16 2.64990 -0.00115 -0.00364 0.00083 -0.00276 2.64714 R17 2.65589 -0.00133 -0.00065 -0.00176 -0.00235 2.65354 R18 2.64603 -0.00308 0.00265 -0.00301 -0.00037 2.64566 R19 2.05630 -0.00184 0.00433 -0.00491 -0.00058 2.05572 R20 2.64524 -0.00530 0.00354 -0.00738 -0.00390 2.64134 R21 2.05523 -0.00047 0.00047 -0.00069 -0.00022 2.05501 R22 2.65020 -0.00502 0.00433 -0.00675 -0.00246 2.64773 R23 2.05437 -0.00041 0.00016 -0.00050 -0.00035 2.05402 R24 2.64069 -0.00340 0.00225 -0.00429 -0.00203 2.63866 R25 2.05509 -0.00050 0.00047 -0.00079 -0.00032 2.05477 R26 2.06016 -0.00309 0.00422 -0.00396 0.00026 2.06042 R27 2.66208 -0.00222 0.00017 -0.00127 -0.00093 2.66116 R28 2.64725 -0.00039 -0.00217 0.00190 -0.00008 2.64717 R29 2.63903 -0.00235 0.00336 -0.00112 0.00222 2.64125 R30 2.06234 -0.00275 0.00397 -0.00283 0.00114 2.06348 R31 2.64763 -0.00380 0.00260 -0.00694 -0.00454 2.64309 R32 2.05525 -0.00038 0.00038 -0.00043 -0.00005 2.05520 R33 2.64072 -0.00328 0.00291 -0.00347 -0.00073 2.63999 R34 2.05438 -0.00030 0.00023 -0.00018 0.00005 2.05443 R35 2.65083 -0.00440 0.00307 -0.00633 -0.00324 2.64759 R36 2.05519 -0.00035 0.00021 -0.00046 -0.00025 2.05494 R37 2.04150 0.00387 0.00255 -0.00022 0.00234 2.04384 R38 2.04752 -0.00015 0.00038 0.00041 0.00079 2.04831 R39 2.04671 -0.00060 -0.00082 -0.00140 -0.00221 2.04450 A1 1.83585 0.00379 -0.00634 0.02736 0.02021 1.85606 A2 1.97317 -0.01005 -0.01510 0.00237 -0.01379 1.95938 A3 1.91398 0.00255 0.01699 -0.01513 0.00172 1.91569 A4 1.71159 0.00408 -0.02561 -0.00085 -0.02660 1.68499 A5 1.92606 -0.00298 -0.00311 -0.00045 -0.00291 1.92315 A6 2.07806 0.00311 0.02611 -0.00611 0.01987 2.09793 A7 1.96738 0.01053 0.00578 0.01328 0.01898 1.98635 A8 2.25760 -0.01350 -0.00915 -0.01397 -0.02322 2.23439 A9 2.05790 0.00298 0.00394 0.00058 0.00443 2.06233 A10 2.11275 -0.00186 -0.00334 0.00010 -0.00326 2.10949 A11 2.07079 0.00077 -0.00201 -0.00089 -0.00292 2.06787 A12 2.09925 0.00109 0.00534 0.00112 0.00644 2.10569 A13 2.09876 0.00006 0.00074 -0.00032 0.00040 2.09916 A14 2.08444 0.00020 -0.00066 0.00168 0.00102 2.08546 A15 2.09990 -0.00026 -0.00007 -0.00128 -0.00135 2.09855 A16 2.08181 0.00110 0.00061 0.00118 0.00175 2.08356 A17 2.10210 -0.00059 -0.00008 -0.00103 -0.00111 2.10099 A18 2.09927 -0.00051 -0.00051 -0.00017 -0.00068 2.09859 A19 2.10262 -0.00081 -0.00037 -0.00060 -0.00101 2.10162 A20 2.10187 0.00005 0.00169 -0.00160 0.00010 2.10197 A21 2.07868 0.00077 -0.00132 0.00216 0.00084 2.07952 A22 2.11237 -0.00147 -0.00156 -0.00079 -0.00238 2.10999 A23 2.11796 -0.00149 -0.00113 -0.00367 -0.00480 2.11316 A24 2.05276 0.00296 0.00268 0.00432 0.00699 2.05975 A25 2.12010 0.00079 0.00030 0.01383 0.01367 2.13377 A26 2.08261 0.00180 -0.00888 -0.00662 -0.01595 2.06666 A27 2.07976 -0.00256 0.00832 -0.00516 0.00297 2.08273 A28 2.10054 0.00088 -0.00390 0.00178 -0.00202 2.09852 A29 2.09818 -0.00042 -0.00129 0.00087 -0.00048 2.09769 A30 2.08446 -0.00046 0.00521 -0.00265 0.00250 2.08696 A31 2.09988 0.00006 -0.00053 -0.00046 -0.00102 2.09886 A32 2.08287 0.00058 -0.00094 0.00330 0.00236 2.08523 A33 2.10043 -0.00063 0.00148 -0.00283 -0.00135 2.09909 A34 2.08584 0.00059 0.00128 0.00151 0.00273 2.08857 A35 2.09924 -0.00032 -0.00072 -0.00086 -0.00156 2.09768 A36 2.09810 -0.00027 -0.00056 -0.00064 -0.00118 2.09693 A37 2.09776 0.00032 -0.00110 -0.00010 -0.00118 2.09657 A38 2.10082 -0.00078 0.00135 -0.00304 -0.00170 2.09912 A39 2.08461 0.00046 -0.00024 0.00314 0.00288 2.08749 A40 2.10257 0.00072 -0.00397 0.00240 -0.00153 2.10104 A41 2.09929 -0.00040 -0.00138 -0.00459 -0.00613 2.09316 A42 2.08125 -0.00032 0.00548 0.00237 0.00769 2.08894 A43 1.91823 0.01375 -0.01827 0.01564 -0.00418 1.91405 A44 2.30583 -0.01395 0.01074 -0.00590 0.00329 2.30911 A45 2.05567 0.00031 0.00747 -0.00247 0.00434 2.06001 A46 2.12120 -0.00132 -0.00354 0.00039 -0.00288 2.11833 A47 2.07985 -0.00041 -0.00358 -0.00978 -0.01364 2.06621 A48 2.08005 0.00176 0.00679 0.01114 0.01767 2.09772 A49 2.09368 0.00047 -0.00159 0.00027 -0.00135 2.09233 A50 2.08815 0.00019 0.00110 0.00222 0.00331 2.09145 A51 2.10100 -0.00066 0.00040 -0.00222 -0.00182 2.09918 A52 2.08012 0.00102 0.00189 0.00124 0.00294 2.08305 A53 2.10115 -0.00031 -0.00091 0.00049 -0.00036 2.10080 A54 2.10186 -0.00071 -0.00097 -0.00161 -0.00253 2.09933 A55 2.10346 -0.00037 0.00019 0.00021 0.00046 2.10392 A56 2.10055 -0.00024 0.00096 -0.00168 -0.00075 2.09980 A57 2.07916 0.00061 -0.00115 0.00146 0.00029 2.07944 A58 2.11143 -0.00010 -0.00463 0.00108 -0.00334 2.10809 A59 2.12163 -0.00184 0.00051 -0.00188 -0.00180 2.11983 A60 2.04934 0.00192 0.00377 0.00050 0.00381 2.05315 A61 2.08160 0.00046 -0.00676 -0.00094 -0.00956 2.07204 A62 2.10939 0.00027 -0.00267 -0.00092 -0.00545 2.10394 A63 2.08319 -0.00096 0.00595 -0.00462 -0.00058 2.08260 D1 -1.36123 0.00175 -0.04478 0.02576 -0.01909 -1.38032 D2 1.80785 0.00141 -0.06061 0.03088 -0.02969 1.77815 D3 3.07408 -0.00089 -0.00423 0.01158 0.00699 3.08107 D4 -0.04003 -0.00123 -0.02006 0.01669 -0.00362 -0.04364 D5 0.70992 0.00163 -0.04328 0.03280 -0.01022 0.69970 D6 -2.40419 0.00129 -0.05912 0.03791 -0.02082 -2.42501 D7 -0.32842 0.00342 -0.06196 -0.05789 -0.11986 -0.44828 D8 2.77216 0.00421 -0.07185 0.00075 -0.07110 2.70106 D9 1.70724 -0.00477 -0.09125 -0.04760 -0.13905 1.56818 D10 -1.47537 -0.00398 -0.10114 0.01105 -0.09029 -1.56566 D11 -2.39144 -0.00023 -0.07689 -0.05529 -0.13198 -2.52342 D12 0.70914 0.00056 -0.08678 0.00335 -0.08322 0.62592 D13 -2.69358 0.00341 0.12534 0.12901 0.25498 -2.43860 D14 0.35434 0.00530 0.12459 0.22729 0.35238 0.70673 D15 1.66352 0.00017 0.15232 0.09780 0.24947 1.91299 D16 -1.57174 0.00207 0.15158 0.19608 0.34686 -1.22488 D17 -0.40872 -0.00049 0.16108 0.10181 0.26311 -0.14562 D18 2.63920 0.00141 0.16033 0.20009 0.36050 2.99970 D19 0.71803 -0.00305 0.03374 0.02430 0.05854 0.77658 D20 -2.56831 -0.00506 -0.00763 -0.02786 -0.03474 -2.60305 D21 2.73252 0.00131 0.03418 0.04837 0.08239 2.81491 D22 -0.55382 -0.00071 -0.00719 -0.00379 -0.01089 -0.56472 D23 -1.59285 0.00634 0.01537 0.04310 0.05775 -1.53510 D24 1.40399 0.00432 -0.02601 -0.00907 -0.03553 1.36846 D25 -3.12894 -0.00025 -0.00945 -0.01209 -0.02188 3.13237 D26 -0.01740 0.00011 -0.00969 0.00054 -0.00947 -0.02688 D27 -0.01140 -0.00026 0.00386 -0.01684 -0.01291 -0.02431 D28 3.10014 0.00010 0.00363 -0.00422 -0.00051 3.09963 D29 3.10907 0.00088 0.01080 0.02095 0.03153 3.14060 D30 -0.01790 0.00099 0.01177 0.03168 0.04326 0.02536 D31 -0.00384 0.00045 -0.00575 0.02614 0.02036 0.01652 D32 -3.13080 0.00055 -0.00478 0.03687 0.03209 -3.09871 D33 0.01943 -0.00012 0.00143 -0.00407 -0.00271 0.01673 D34 -3.13597 0.00006 0.00222 0.00287 0.00509 -3.13088 D35 -3.09162 -0.00048 0.00180 -0.01686 -0.01521 -3.10683 D36 0.03617 -0.00030 0.00259 -0.00992 -0.00741 0.02875 D37 -0.01189 0.00028 -0.00495 0.01601 0.01107 -0.00082 D38 3.12837 0.00009 -0.00105 0.00324 0.00223 3.13060 D39 -3.13955 0.00010 -0.00574 0.00899 0.00320 -3.13635 D40 0.00071 -0.00009 -0.00184 -0.00378 -0.00565 -0.00494 D41 -0.00322 -0.00011 0.00305 -0.00680 -0.00371 -0.00693 D42 3.13223 -0.00020 0.00205 -0.01388 -0.01184 3.12039 D43 3.13970 0.00008 -0.00085 0.00595 0.00512 -3.13837 D44 -0.00804 -0.00000 -0.00186 -0.00113 -0.00301 -0.01105 D45 0.01118 -0.00027 0.00240 -0.01472 -0.01233 -0.00116 D46 3.13867 -0.00041 0.00143 -0.02512 -0.02381 3.11486 D47 -3.12436 -0.00019 0.00338 -0.00773 -0.00431 -3.12866 D48 0.00314 -0.00032 0.00242 -0.01813 -0.01578 -0.01264 D49 3.09840 0.00087 -0.00245 0.04216 0.03999 3.13839 D50 -0.04415 0.00095 0.00096 0.04487 0.04606 0.00191 D51 -0.00224 -0.00002 0.00760 -0.01635 -0.00878 -0.01102 D52 3.13839 0.00006 0.01101 -0.01365 -0.00271 3.13568 D53 -3.09508 -0.00094 0.00133 -0.04558 -0.04389 -3.13898 D54 0.03346 -0.00054 0.00843 -0.02951 -0.02090 0.01255 D55 0.00645 -0.00009 -0.00841 0.01215 0.00368 0.01014 D56 3.13500 0.00031 -0.00130 0.02822 0.02667 -3.12152 D57 -0.00218 0.00005 -0.00344 0.00791 0.00458 0.00239 D58 -3.14129 0.00008 0.00038 0.00627 0.00668 -3.13461 D59 3.14036 -0.00003 -0.00680 0.00523 -0.00145 3.13891 D60 0.00126 -0.00000 -0.00298 0.00359 0.00065 0.00191 D61 0.00243 0.00004 -0.00015 0.00493 0.00477 0.00721 D62 -3.13792 -0.00001 0.00297 -0.00271 0.00021 -3.13770 D63 3.14152 0.00000 -0.00400 0.00660 0.00266 -3.13901 D64 0.00117 -0.00004 -0.00088 -0.00104 -0.00190 -0.00074 D65 0.00176 -0.00014 -0.00064 -0.00915 -0.00986 -0.00810 D66 3.14060 -0.00007 0.00015 -0.00880 -0.00870 3.13190 D67 -3.14107 -0.00010 -0.00376 -0.00151 -0.00530 3.13681 D68 -0.00223 -0.00003 -0.00297 -0.00117 -0.00414 -0.00637 D69 -0.00625 0.00016 0.00507 0.00056 0.00565 -0.00060 D70 -3.13492 -0.00023 -0.00186 -0.01530 -0.01718 3.13108 D71 3.13807 0.00009 0.00428 0.00022 0.00450 -3.14061 D72 0.00940 -0.00029 -0.00264 -0.01563 -0.01833 -0.00893 D73 3.10599 0.00039 0.00891 0.05599 0.06471 -3.11249 D74 0.03427 -0.00021 0.01484 0.02607 0.04092 0.07519 D75 0.04290 -0.00019 0.00910 -0.02599 -0.01692 0.02598 D76 -3.02882 -0.00079 0.01503 -0.05591 -0.04070 -3.06952 D77 -3.05982 -0.00230 -0.00305 -0.08056 -0.08372 3.13965 D78 0.12538 -0.00190 0.01651 -0.07215 -0.05584 0.06954 D79 -0.01779 0.00020 -0.00490 0.02465 0.01982 0.00203 D80 -3.11578 0.00060 0.01467 0.03306 0.04770 -3.06808 D81 -0.03997 -0.00001 -0.00978 0.00896 -0.00081 -0.04078 D82 3.13034 -0.00008 -0.00529 -0.00160 -0.00691 3.12343 D83 3.03174 0.00050 -0.01603 0.03807 0.02216 3.05390 D84 -0.08114 0.00044 -0.01154 0.02751 0.01607 -0.06507 D85 0.01085 0.00021 0.00611 0.00982 0.01600 0.02685 D86 -3.11957 0.00002 0.00548 -0.00265 0.00283 -3.11674 D87 3.12352 0.00028 0.00160 0.02053 0.02221 -3.13746 D88 -0.00690 0.00010 0.00096 0.00807 0.00904 0.00213 D89 0.01374 -0.00015 -0.00200 -0.01102 -0.01305 0.00069 D90 -3.13500 -0.00023 -0.00199 -0.01187 -0.01394 3.13425 D91 -3.13903 0.00003 -0.00136 0.00146 0.00013 -3.13890 D92 -0.00459 -0.00004 -0.00135 0.00062 -0.00076 -0.00535 D93 -0.01008 -0.00005 0.00148 -0.00659 -0.00518 -0.01526 D94 3.08966 -0.00052 -0.01730 -0.01472 -0.03215 3.05751 D95 3.13858 0.00003 0.00146 -0.00574 -0.00430 3.13428 D96 -0.04487 -0.00044 -0.01732 -0.01387 -0.03127 -0.07614 Item Value Threshold Converged? Maximum Force 0.013949 0.000450 NO RMS Force 0.002714 0.000300 NO Maximum Displacement 0.989131 0.001800 NO RMS Displacement 0.200883 0.001200 NO Predicted change in Energy=-4.112447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.024852 -0.119782 0.054043 2 6 0 0.065991 -0.152609 1.900480 3 6 0 1.358587 -0.424990 2.403454 4 6 0 1.596559 -0.473537 3.777969 5 6 0 0.548962 -0.271793 4.682498 6 6 0 -0.735707 -0.020636 4.197576 7 6 0 -0.974230 0.037567 2.818946 8 1 0 -1.986983 0.209176 2.486288 9 1 0 -1.566164 0.119116 4.884945 10 1 0 0.730394 -0.319349 5.753370 11 1 0 2.601681 -0.675015 4.140329 12 1 0 2.160083 -0.612367 1.696370 13 6 0 0.628206 1.516343 -0.466646 14 6 0 0.586733 2.638710 0.370510 15 6 0 1.100409 3.864929 -0.068340 16 6 0 1.655783 3.979132 -1.345907 17 6 0 1.688504 2.861514 -2.190298 18 6 0 1.177447 1.637785 -1.753245 19 1 0 1.197577 0.775157 -2.419791 20 1 0 2.110063 2.941550 -3.189392 21 1 0 2.057550 4.930769 -1.684154 22 1 0 1.067764 4.726644 0.594201 23 1 0 0.159295 2.561717 1.367889 24 6 0 -1.795736 0.144434 -0.574026 25 6 0 -2.028599 -0.676179 -1.694500 26 6 0 -3.249479 -0.649981 -2.374430 27 6 0 -4.286102 0.168337 -1.913967 28 6 0 -4.074722 0.976306 -0.794069 29 6 0 -2.838076 0.971237 -0.135587 30 1 0 -2.699151 1.672099 0.676355 31 1 0 -4.867582 1.623616 -0.426838 32 1 0 -5.246593 0.177494 -2.423163 33 1 0 -3.396363 -1.282092 -3.247158 34 1 0 -1.244891 -1.372563 -1.999778 35 6 0 0.916937 -1.344114 -0.579270 36 1 0 0.860373 -2.329524 -0.131339 37 1 0 1.398580 -1.226014 -1.540824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848962 0.000000 3 C 2.743499 1.413499 0.000000 4 C 4.076977 2.443481 1.395808 0.000000 5 C 4.666365 2.826144 2.423428 1.398689 0.000000 6 C 4.205236 2.436552 2.787193 2.412603 1.395924 7 C 2.927587 1.400645 2.414256 2.791041 2.426653 8 H 3.142290 2.165354 3.406152 3.869924 3.389054 9 H 5.076449 3.412447 3.874019 3.402860 2.160453 10 H 5.752612 3.913310 3.409945 2.162458 1.087173 11 H 4.889243 3.423384 2.150472 1.087276 2.161062 12 H 2.777377 2.153663 1.085115 2.160992 3.410082 13 C 1.836983 2.950386 3.541145 4.786866 5.451366 14 C 2.843144 3.225437 3.756977 4.724046 5.202470 15 C 4.142356 4.592045 4.957804 5.819153 6.323529 16 C 4.646019 5.489786 5.791573 6.788510 7.459027 17 C 4.106189 5.334038 5.657960 6.837487 7.638815 18 C 2.793001 4.217885 4.643921 5.935290 6.742423 19 H 2.900880 4.561358 4.972924 6.334876 7.208281 20 H 4.944643 6.297528 6.571015 7.776286 8.644609 21 H 5.732870 6.531206 6.773570 7.697651 8.359232 22 H 4.997342 5.149468 5.467843 6.120284 6.478248 23 H 2.991745 2.767657 3.380993 4.133640 4.378042 24 C 1.897448 3.110859 4.374858 5.552425 5.770780 25 C 2.716980 4.193485 5.322533 6.567401 6.890098 26 C 4.071463 5.432731 6.641767 7.833724 8.023179 27 C 4.702587 5.796009 7.131246 8.210715 8.190538 28 C 4.280438 5.067598 6.458222 7.427584 7.275232 29 C 3.023328 3.720511 5.099820 6.088455 6.019227 30 H 3.278717 3.531863 4.883226 5.716371 5.511637 31 H 5.169402 5.736857 7.139504 7.991469 7.683543 32 H 5.787183 6.857579 8.202903 9.257786 9.180453 33 H 4.859627 6.305696 7.434621 8.656526 8.914356 34 H 2.697431 4.291703 5.202350 6.501111 7.005884 35 C 1.669443 2.879749 3.152219 4.495033 5.382516 36 H 2.387666 3.081929 3.209461 4.389686 5.244450 37 H 2.406971 3.843250 4.024993 5.375405 6.353119 6 7 8 9 10 6 C 0.000000 7 C 1.400322 0.000000 8 H 2.132373 1.079712 0.000000 9 H 1.087045 2.150672 2.436956 0.000000 10 H 2.158512 3.412327 4.282207 2.494111 0.000000 11 H 3.401419 3.878269 4.957165 4.307672 2.496020 12 H 3.871922 3.392125 4.300821 4.958528 4.311510 13 C 5.096816 3.943310 4.155444 5.950381 6.486047 14 C 4.844317 3.898383 4.123490 5.600308 6.143772 15 C 6.055326 5.223911 5.424264 6.758458 7.178954 16 C 7.242070 6.308638 6.493692 8.006509 8.350629 17 C 7.415425 6.336984 6.512646 8.256675 8.610327 18 C 6.467055 5.300505 5.479798 7.341617 7.770425 19 H 6.939771 5.718842 5.876340 7.837591 8.259344 20 H 8.452234 7.351606 7.514320 9.309979 9.618209 21 H 8.180064 7.308422 7.486273 8.912709 9.200100 22 H 6.226836 5.577336 5.772260 6.824762 7.224464 23 H 3.934044 3.124384 3.375171 4.616621 5.278175 24 C 4.890716 3.492643 3.066968 5.463855 6.828790 25 C 6.067773 4.689598 4.273707 6.643451 7.950480 26 C 7.064445 5.711447 5.094960 7.491567 9.055928 27 C 7.070500 5.778067 4.964862 7.322956 9.175572 28 C 6.087647 4.852645 3.963318 6.267284 8.224161 29 C 4.917324 3.615927 2.859952 5.248773 7.005669 30 H 4.372581 3.199648 2.433760 4.626840 6.442338 31 H 6.415696 5.311201 4.334143 6.432567 8.561975 32 H 8.013834 6.764049 5.893112 8.182750 10.140360 33 H 8.005900 6.663771 6.089551 8.452462 9.948191 34 H 6.363503 5.028104 4.814290 7.051790 8.069840 35 C 5.225044 4.127158 4.499234 6.177741 6.417731 36 H 5.159258 4.203935 4.626489 6.086627 6.219927 37 H 6.239981 5.121959 5.453388 7.203444 7.380636 11 12 13 14 15 11 H 0.000000 12 H 2.484325 0.000000 13 C 5.469998 3.399514 0.000000 14 C 5.408542 3.847446 1.400806 0.000000 15 C 6.370070 4.927808 2.428472 1.400023 0.000000 16 C 7.256348 5.530970 2.809688 2.426043 1.397735 17 C 7.308746 5.234160 2.429958 2.796655 2.419794 18 C 6.489353 4.234218 1.404191 2.420978 2.793745 19 H 6.863650 4.449093 2.165252 3.410534 3.884000 20 H 8.188165 6.041813 3.411812 3.883961 3.407785 21 H 8.102191 6.493444 3.896621 3.411522 2.159397 22 H 6.641223 5.559944 3.409492 2.154274 1.087464 23 H 4.912037 3.766412 2.162916 1.087840 2.155646 24 C 6.498763 4.623414 2.787321 3.576272 4.741883 25 C 7.448808 5.389539 3.656965 4.700289 5.749500 26 C 8.756643 6.770243 4.834153 5.750366 6.680118 27 C 9.209088 7.429491 5.297384 5.921663 6.788639 28 C 8.464604 6.899201 4.745142 5.084191 5.970997 29 C 7.112283 5.553870 3.524464 3.842644 4.887702 30 H 6.753287 5.465472 3.521650 3.438737 4.449688 31 H 9.051664 7.674354 5.496979 5.604974 6.385054 32 H 10.266528 8.511949 6.335119 6.920251 7.708877 33 H 9.535201 7.467336 5.635569 6.657722 7.537749 34 H 7.278984 5.082643 3.768920 5.006338 6.054932 35 C 5.055757 2.694328 2.877197 4.107798 5.237255 36 H 4.900684 2.824605 3.867431 5.001008 6.199422 37 H 5.833229 3.381698 3.044316 4.387298 5.307995 16 17 18 19 20 16 C 0.000000 17 C 1.401120 0.000000 18 C 2.424178 1.396320 0.000000 19 H 3.410079 2.155589 1.090328 0.000000 20 H 2.163651 1.087339 2.152230 2.473495 0.000000 21 H 1.086941 2.161988 3.409267 4.306951 2.495093 22 H 2.160685 3.408440 3.881184 4.971443 4.311441 23 H 3.407819 3.884463 3.410538 4.314667 4.971779 24 C 5.216675 4.704762 3.529939 3.572755 5.469850 25 C 5.947110 5.155380 3.954316 3.611182 5.696595 26 C 6.822620 6.062027 5.021694 4.670051 6.502918 27 C 7.081726 6.559381 5.659989 5.540290 7.087196 28 C 6.493087 6.222399 5.379856 5.520921 6.917465 29 C 5.541397 5.318356 4.380129 4.641393 6.139376 30 H 5.327044 5.374377 4.575167 5.057185 6.299528 31 H 6.996245 6.901047 6.188856 6.440334 7.619461 32 H 7.953347 7.440010 6.621897 6.471826 7.896043 33 H 7.537866 6.643967 5.628250 5.101087 6.939973 34 H 6.122262 5.154465 3.871781 3.279445 5.593073 35 C 5.428681 4.569249 3.215245 2.820919 5.157829 36 H 6.473561 5.645529 4.297750 3.871662 6.220743 37 H 5.215140 4.148947 2.880167 2.194919 4.537904 21 22 23 24 25 21 H 0.000000 22 H 2.492438 0.000000 23 H 4.304736 2.472007 0.000000 24 C 6.244133 5.528203 3.665575 0.000000 25 C 6.937910 6.634464 4.964784 1.408223 0.000000 26 C 7.732128 7.507293 5.994972 2.446613 1.397690 27 C 7.935710 7.465450 6.021661 2.828062 2.420267 28 C 7.350836 6.514407 5.011437 2.436023 2.779946 29 C 6.484066 5.467289 3.711375 1.400823 2.408204 30 H 6.230341 4.850427 3.072516 2.171031 3.403676 31 H 7.776604 6.774927 5.419463 3.412606 3.867279 32 H 8.745871 8.346876 7.019987 3.915202 3.408106 33 H 8.413548 8.413642 6.979702 3.426750 2.156074 34 H 7.123042 7.019788 5.365769 2.153480 1.091945 35 C 6.472706 6.184972 4.429556 3.094252 3.219636 36 H 7.520394 7.096402 5.163665 3.656686 3.677388 37 H 6.193607 6.332606 4.933898 3.607836 3.474405 26 27 28 29 30 26 C 0.000000 27 C 1.398662 0.000000 28 C 2.413167 1.397020 0.000000 29 C 2.794641 2.429828 1.401042 0.000000 30 H 3.873268 3.389614 2.130369 1.081553 0.000000 31 H 3.403030 2.160442 1.087426 2.151585 2.433408 32 H 2.162302 1.087155 2.159937 3.415257 4.281391 33 H 1.087564 2.161661 3.402672 3.882145 4.960575 34 H 2.163530 3.410381 3.870253 3.392174 4.306568 35 C 4.589493 5.580371 5.508825 4.433715 4.873421 36 H 4.974254 5.991934 5.976862 4.957173 5.416232 37 H 4.757222 5.865071 5.946839 4.975124 5.486925 31 32 33 34 35 31 H 0.000000 32 H 2.494039 0.000000 33 H 4.308344 2.496539 0.000000 34 H 4.957330 4.312255 2.488569 0.000000 35 C 6.503177 6.610925 5.072084 2.586920 0.000000 36 H 6.965924 6.988034 5.378220 2.973041 1.083917 37 H 6.973245 6.848845 5.089813 2.687016 1.081903 36 37 36 H 0.000000 37 H 1.869238 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.080373 -0.130676 0.901329 2 6 0 -1.720462 -0.683391 0.250735 3 6 0 -2.823268 -0.074003 0.891395 4 6 0 -4.130891 -0.376495 0.508119 5 6 0 -4.370387 -1.307383 -0.507962 6 6 0 -3.289720 -1.929757 -1.135190 7 6 0 -1.977057 -1.620468 -0.758151 8 1 0 -1.171237 -2.143217 -1.251270 9 1 0 -3.456556 -2.670321 -1.913262 10 1 0 -5.388427 -1.551841 -0.800847 11 1 0 -4.962346 0.112955 1.009408 12 1 0 -2.631251 0.623033 1.700558 13 6 0 0.254864 1.505128 0.135646 14 6 0 -0.304101 1.884894 -1.091381 15 6 0 -0.022859 3.144214 -1.634592 16 6 0 0.819893 4.030723 -0.958180 17 6 0 1.389993 3.649836 0.263723 18 6 0 1.109329 2.394509 0.806945 19 1 0 1.564636 2.101605 1.753369 20 1 0 2.054141 4.328224 0.793822 21 1 0 1.034617 5.009554 -1.379160 22 1 0 -0.468683 3.428783 -2.584771 23 1 0 -0.963499 1.204644 -1.626031 24 6 0 1.364110 -1.051470 0.085291 25 6 0 2.340199 -1.355240 1.053830 26 6 0 3.529109 -2.004657 0.709896 27 6 0 3.745026 -2.409324 -0.611422 28 6 0 2.778383 -2.128630 -1.580172 29 6 0 1.602890 -1.447993 -1.236851 30 1 0 0.923672 -1.185030 -2.036395 31 1 0 2.933272 -2.430015 -2.613455 32 1 0 4.656749 -2.935525 -0.883045 33 1 0 4.273332 -2.211952 1.475374 34 1 0 2.130196 -1.110371 2.097037 35 6 0 -0.152171 0.014774 2.562873 36 1 0 -0.635239 -0.769669 3.133986 37 1 0 0.454937 0.747687 3.077433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3626678 0.2804371 0.2015526 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1553.7296211909 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.94D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999163 -0.019139 0.014964 0.032902 Ang= -4.69 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.53854783 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0081 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 15 -0.002624121 0.019244426 0.002714608 2 6 0.004678713 -0.006005381 0.000764698 3 6 -0.003014501 0.001721173 0.001457418 4 6 -0.001330528 0.000256531 -0.001074864 5 6 -0.000712829 0.000235776 -0.002414706 6 6 0.001034941 -0.000428528 -0.001666936 7 6 -0.000319340 -0.000070073 0.000420900 8 1 -0.003705672 0.001046523 -0.003991643 9 1 0.000487455 0.000093023 0.000138883 10 1 0.000022179 0.000162678 -0.000293594 11 1 -0.000438790 -0.000213955 0.000007523 12 1 0.000119543 0.000324726 0.000297942 13 6 0.005126991 -0.000773715 -0.000885580 14 6 0.000698919 0.001865322 -0.001450620 15 6 -0.000217362 -0.001749280 -0.001059933 16 6 -0.001176202 -0.002846881 0.000489089 17 6 -0.001172282 0.000345585 0.002138787 18 6 0.000539863 0.002194109 -0.001345649 19 1 0.000819106 0.003180258 0.001805337 20 1 0.000017824 0.000332504 0.000437529 21 1 -0.000093888 -0.000184270 0.000076336 22 1 0.000202853 -0.000106325 -0.000479963 23 1 0.001111949 -0.000101916 -0.000665534 24 6 -0.000754112 -0.020714309 -0.001884399 25 6 -0.005590182 -0.001447029 0.000796434 26 6 -0.000567115 0.001490807 0.002571152 27 6 0.002760923 -0.000584208 -0.000035155 28 6 0.002897876 -0.000478976 0.000528136 29 6 -0.000276493 0.004402835 -0.002918843 30 1 0.002040856 0.000370533 0.005219236 31 1 -0.000015624 -0.000102956 -0.000486108 32 1 0.000186396 0.000214644 0.000104344 33 1 -0.000254117 -0.000026130 0.000401053 34 1 -0.001393280 0.003029402 -0.000291801 35 6 0.001937733 -0.002218791 0.003040686 36 1 -0.000225176 -0.000691746 -0.001782495 37 1 -0.000802505 -0.001766383 -0.000682267 ------------------------------------------------------------------- Cartesian Forces: Max 0.020714309 RMS 0.003246642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020795308 RMS 0.003306197 Search for a local minimum. Step number 6 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.30D-03 DEPred=-4.11D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.39D-01 DXNew= 2.4000D+00 2.5169D+00 Trust test= 1.04D+00 RLast= 8.39D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.00780 0.00903 0.01360 0.01486 Eigenvalues --- 0.01546 0.01761 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01766 0.01767 Eigenvalues --- 0.01771 0.01772 0.01841 0.01903 0.02083 Eigenvalues --- 0.04082 0.04448 0.05909 0.08595 0.09607 Eigenvalues --- 0.15862 0.15914 0.15976 0.15994 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.16062 0.16151 0.17498 0.19495 0.21988 Eigenvalues --- 0.21996 0.21999 0.22002 0.22007 0.22019 Eigenvalues --- 0.23461 0.23507 0.23546 0.23833 0.24003 Eigenvalues --- 0.24392 0.25606 0.27753 0.33356 0.34774 Eigenvalues --- 0.34807 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34829 0.34945 0.35136 Eigenvalues --- 0.38078 0.38217 0.38269 0.38315 0.38526 Eigenvalues --- 0.38672 0.41661 0.41717 0.41783 0.41788 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41839 0.42005 0.47160 0.54076 1.73816 RFO step: Lambda=-4.03710316D-03 EMin= 3.37069342D-03 Quartic linear search produced a step of 0.48278. Iteration 1 RMS(Cart)= 0.12574193 RMS(Int)= 0.00907534 Iteration 2 RMS(Cart)= 0.02411390 RMS(Int)= 0.00043293 Iteration 3 RMS(Cart)= 0.00051850 RMS(Int)= 0.00036408 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00036408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49403 -0.00645 -0.00578 -0.00465 -0.01043 3.48360 R2 3.47140 0.00427 0.00112 0.01316 0.01428 3.48568 R3 3.58566 -0.00235 0.00418 0.00876 0.01295 3.59860 R4 3.15479 0.00372 0.00078 -0.01202 -0.01124 3.14355 R5 2.67113 -0.00467 -0.00140 -0.00453 -0.00593 2.66520 R6 2.64684 -0.00177 -0.00117 0.00200 0.00084 2.64768 R7 2.63769 -0.00241 -0.00123 -0.00019 -0.00142 2.63627 R8 2.05057 -0.00016 -0.00006 0.00062 0.00056 2.05113 R9 2.64314 -0.00083 -0.00110 -0.00031 -0.00142 2.64172 R10 2.05465 -0.00036 -0.00005 -0.00023 -0.00028 2.05437 R11 2.63791 -0.00141 -0.00098 -0.00014 -0.00113 2.63678 R12 2.05446 -0.00029 -0.00019 -0.00005 -0.00024 2.05422 R13 2.64623 -0.00297 -0.00084 -0.00031 -0.00115 2.64507 R14 2.05422 -0.00027 -0.00013 0.00004 -0.00009 2.05412 R15 2.04036 0.00487 0.00033 -0.00244 -0.00210 2.03826 R16 2.64714 -0.00059 -0.00133 0.00282 0.00154 2.64868 R17 2.65354 -0.00007 -0.00113 0.00341 0.00234 2.65587 R18 2.64566 -0.00281 -0.00018 -0.00084 -0.00102 2.64464 R19 2.05572 -0.00104 -0.00028 -0.00163 -0.00191 2.05381 R20 2.64134 -0.00339 -0.00188 -0.00148 -0.00342 2.63791 R21 2.05501 -0.00038 -0.00011 -0.00036 -0.00047 2.05454 R22 2.64773 -0.00377 -0.00119 -0.00273 -0.00397 2.64376 R23 2.05402 -0.00022 -0.00017 0.00019 0.00003 2.05405 R24 2.63866 -0.00227 -0.00098 0.00082 -0.00016 2.63850 R25 2.05477 -0.00037 -0.00015 -0.00033 -0.00048 2.05429 R26 2.06042 -0.00360 0.00013 -0.00761 -0.00748 2.05294 R27 2.66116 -0.00215 -0.00045 0.00148 0.00124 2.66239 R28 2.64717 -0.00023 -0.00004 0.00600 0.00613 2.65330 R29 2.64125 -0.00194 0.00107 0.00240 0.00351 2.64476 R30 2.06348 -0.00285 0.00055 -0.00493 -0.00438 2.05910 R31 2.64309 -0.00243 -0.00219 -0.00491 -0.00728 2.63581 R32 2.05520 -0.00027 -0.00003 0.00001 -0.00002 2.05518 R33 2.63999 -0.00143 -0.00035 0.00134 0.00077 2.64076 R34 2.05443 -0.00021 0.00002 0.00027 0.00029 2.05472 R35 2.64759 -0.00393 -0.00157 -0.00392 -0.00552 2.64207 R36 2.05494 -0.00021 -0.00012 0.00010 -0.00002 2.05492 R37 2.04384 0.00442 0.00113 -0.00444 -0.00331 2.04053 R38 2.04831 -0.00010 0.00038 0.00143 0.00181 2.05012 R39 2.04450 0.00006 -0.00107 0.00115 0.00008 2.04458 A1 1.85606 0.00080 0.00976 -0.00471 0.00500 1.86105 A2 1.95938 -0.01291 -0.00666 0.00442 -0.00243 1.95695 A3 1.91569 0.00539 0.00083 -0.00992 -0.00926 1.90643 A4 1.68499 0.00734 -0.01284 0.02960 0.01687 1.70186 A5 1.92315 -0.00277 -0.00141 0.01111 0.00984 1.93299 A6 2.09793 0.00234 0.00959 -0.02319 -0.01381 2.08412 A7 1.98635 0.01150 0.00916 0.01367 0.02271 2.00906 A8 2.23439 -0.01554 -0.01121 -0.01573 -0.02704 2.20734 A9 2.06233 0.00405 0.00214 0.00236 0.00441 2.06674 A10 2.10949 -0.00244 -0.00157 -0.00036 -0.00195 2.10755 A11 2.06787 0.00148 -0.00141 0.00186 0.00044 2.06831 A12 2.10569 0.00095 0.00311 -0.00160 0.00150 2.10719 A13 2.09916 -0.00008 0.00019 -0.00098 -0.00081 2.09835 A14 2.08546 0.00018 0.00049 0.00223 0.00272 2.08818 A15 2.09855 -0.00010 -0.00065 -0.00125 -0.00190 2.09665 A16 2.08356 0.00129 0.00085 0.00221 0.00303 2.08659 A17 2.10099 -0.00068 -0.00054 -0.00168 -0.00221 2.09878 A18 2.09859 -0.00060 -0.00033 -0.00047 -0.00080 2.09779 A19 2.10162 -0.00111 -0.00049 -0.00178 -0.00228 2.09934 A20 2.10197 0.00015 0.00005 -0.00251 -0.00247 2.09949 A21 2.07952 0.00097 0.00040 0.00440 0.00480 2.08431 A22 2.10999 -0.00170 -0.00115 -0.00112 -0.00227 2.10771 A23 2.11316 -0.00182 -0.00232 -0.00455 -0.00690 2.10626 A24 2.05975 0.00353 0.00337 0.00597 0.00931 2.06906 A25 2.13377 -0.00341 0.00660 -0.01084 -0.00471 2.12905 A26 2.06666 0.00602 -0.00770 0.01550 0.00733 2.07399 A27 2.08273 -0.00261 0.00143 -0.00476 -0.00353 2.07920 A28 2.09852 0.00128 -0.00098 0.00346 0.00258 2.10110 A29 2.09769 -0.00063 -0.00023 -0.00214 -0.00246 2.09523 A30 2.08696 -0.00065 0.00121 -0.00136 -0.00024 2.08672 A31 2.09886 0.00006 -0.00049 -0.00132 -0.00180 2.09705 A32 2.08523 0.00035 0.00114 0.00334 0.00448 2.08971 A33 2.09909 -0.00041 -0.00065 -0.00203 -0.00268 2.09640 A34 2.08857 0.00021 0.00132 0.00118 0.00245 2.09102 A35 2.09768 -0.00012 -0.00075 -0.00073 -0.00146 2.09622 A36 2.09693 -0.00009 -0.00057 -0.00044 -0.00099 2.09594 A37 2.09657 0.00044 -0.00057 0.00059 0.00003 2.09661 A38 2.09912 -0.00063 -0.00082 -0.00327 -0.00410 2.09502 A39 2.08749 0.00019 0.00139 0.00269 0.00407 2.09156 A40 2.10104 0.00062 -0.00074 0.00097 0.00031 2.10136 A41 2.09316 0.00057 -0.00296 0.00160 -0.00147 2.09169 A42 2.08894 -0.00119 0.00371 -0.00255 0.00105 2.09000 A43 1.91405 0.01958 -0.00202 0.03820 0.03469 1.94874 A44 2.30911 -0.02080 0.00159 -0.03229 -0.03205 2.27706 A45 2.06001 0.00121 0.00210 -0.00595 -0.00430 2.05571 A46 2.11833 -0.00166 -0.00139 0.00215 0.00082 2.11915 A47 2.06621 0.00086 -0.00658 -0.00538 -0.01270 2.05351 A48 2.09772 0.00084 0.00853 0.00499 0.01277 2.11049 A49 2.09233 0.00054 -0.00065 0.00097 0.00039 2.09272 A50 2.09145 -0.00008 0.00160 0.00162 0.00306 2.09451 A51 2.09918 -0.00045 -0.00088 -0.00219 -0.00323 2.09596 A52 2.08305 0.00083 0.00142 0.00010 0.00139 2.08444 A53 2.10080 -0.00026 -0.00017 0.00099 0.00086 2.10165 A54 2.09933 -0.00057 -0.00122 -0.00107 -0.00225 2.09709 A55 2.10392 -0.00066 0.00022 -0.00019 0.00005 2.10397 A56 2.09980 -0.00008 -0.00036 -0.00284 -0.00323 2.09657 A57 2.07944 0.00074 0.00014 0.00310 0.00321 2.08265 A58 2.10809 -0.00024 -0.00161 0.00347 0.00206 2.11015 A59 2.11983 -0.00229 -0.00087 -0.00296 -0.00429 2.11554 A60 2.05315 0.00258 0.00184 0.00244 0.00385 2.05700 A61 2.07204 0.00079 -0.00462 0.00044 -0.00617 2.06588 A62 2.10394 0.00076 -0.00263 0.00053 -0.00409 2.09985 A63 2.08260 -0.00183 -0.00028 -0.01199 -0.01437 2.06823 D1 -1.38032 0.00167 -0.00922 0.00496 -0.00435 -1.38468 D2 1.77815 0.00120 -0.01434 -0.01660 -0.03093 1.74722 D3 3.08107 -0.00194 0.00337 -0.02868 -0.02537 3.05570 D4 -0.04364 -0.00241 -0.00175 -0.05025 -0.05195 -0.09560 D5 0.69970 0.00174 -0.00493 0.01015 0.00522 0.70492 D6 -2.42501 0.00127 -0.01005 -0.01141 -0.02136 -2.44637 D7 -0.44828 0.00555 -0.05787 -0.01332 -0.07116 -0.51944 D8 2.70106 0.00582 -0.03432 0.00242 -0.03185 2.66921 D9 1.56818 -0.00534 -0.06713 0.00142 -0.06585 1.50233 D10 -1.56566 -0.00507 -0.04359 0.01716 -0.02654 -1.59220 D11 -2.52342 0.00013 -0.06372 -0.00471 -0.06835 -2.59178 D12 0.62592 0.00040 -0.04018 0.01103 -0.02905 0.59688 D13 -2.43860 0.00213 0.12310 0.08476 0.20796 -2.23063 D14 0.70673 0.00257 0.17012 0.09869 0.26881 0.97553 D15 1.91299 0.00128 0.12044 0.07455 0.19490 2.10789 D16 -1.22488 0.00172 0.16746 0.08848 0.25575 -0.96913 D17 -0.14562 -0.00160 0.12702 0.04967 0.17684 0.03122 D18 2.99970 -0.00117 0.17405 0.06360 0.23768 -3.04580 D19 0.77658 -0.00394 0.02826 0.02007 0.04825 0.82483 D20 -2.60305 -0.00552 -0.01677 -0.03401 -0.05046 -2.65351 D21 2.81491 -0.00139 0.03978 0.01499 0.05457 2.86948 D22 -0.56472 -0.00297 -0.00526 -0.03909 -0.04415 -0.60887 D23 -1.53510 0.00756 0.02788 0.04799 0.07554 -1.45956 D24 1.36846 0.00598 -0.01716 -0.00610 -0.02318 1.34528 D25 3.13237 0.00005 -0.01056 -0.00125 -0.01228 3.12009 D26 -0.02688 0.00001 -0.00457 -0.00776 -0.01274 -0.03962 D27 -0.02431 0.00025 -0.00623 0.01781 0.01168 -0.01263 D28 3.09963 0.00021 -0.00025 0.01131 0.01121 3.11084 D29 3.14060 0.00039 0.01522 0.00969 0.02455 -3.11804 D30 0.02536 0.00009 0.02089 -0.00382 0.01681 0.04217 D31 0.01652 -0.00015 0.00983 -0.01277 -0.00296 0.01356 D32 -3.09871 -0.00045 0.01549 -0.02628 -0.01070 -3.10941 D33 0.01673 -0.00024 -0.00131 -0.01281 -0.01420 0.00252 D34 -3.13088 -0.00021 0.00246 -0.01216 -0.00970 -3.14058 D35 -3.10683 -0.00020 -0.00734 -0.00620 -0.01371 -3.12054 D36 0.02875 -0.00017 -0.00358 -0.00555 -0.00921 0.01954 D37 -0.00082 0.00005 0.00535 0.00232 0.00769 0.00687 D38 3.13060 0.00017 0.00108 0.00926 0.01038 3.14097 D39 -3.13635 0.00002 0.00154 0.00166 0.00315 -3.13320 D40 -0.00494 0.00013 -0.00273 0.00859 0.00583 0.00090 D41 -0.00693 0.00003 -0.00179 0.00272 0.00099 -0.00595 D42 3.12039 0.00020 -0.00572 0.01134 0.00560 3.12599 D43 -3.13837 -0.00008 0.00247 -0.00420 -0.00169 -3.14005 D44 -0.01105 0.00009 -0.00145 0.00442 0.00293 -0.00811 D45 -0.00116 0.00004 -0.00595 0.00273 -0.00327 -0.00443 D46 3.11486 0.00026 -0.01149 0.01568 0.00407 3.11893 D47 -3.12866 -0.00012 -0.00208 -0.00572 -0.00779 -3.13646 D48 -0.01264 0.00010 -0.00762 0.00723 -0.00045 -0.01309 D49 3.13839 0.00049 0.01931 0.02451 0.04385 -3.10094 D50 0.00191 0.00065 0.02224 0.03343 0.05569 0.05759 D51 -0.01102 0.00025 -0.00424 0.00872 0.00448 -0.00654 D52 3.13568 0.00041 -0.00131 0.01764 0.01631 -3.13119 D53 -3.13898 -0.00055 -0.02119 -0.02547 -0.04657 3.09764 D54 0.01255 -0.00057 -0.01009 -0.02789 -0.03796 -0.02541 D55 0.01014 -0.00028 0.00178 -0.01017 -0.00840 0.00174 D56 -3.12152 -0.00030 0.01288 -0.01260 0.00021 -3.12131 D57 0.00239 -0.00003 0.00221 0.00009 0.00230 0.00469 D58 -3.13461 0.00001 0.00323 0.00094 0.00416 -3.13044 D59 3.13891 -0.00018 -0.00070 -0.00878 -0.00949 3.12943 D60 0.00191 -0.00015 0.00032 -0.00793 -0.00762 -0.00571 D61 0.00721 -0.00014 0.00230 -0.00747 -0.00518 0.00203 D62 -3.13770 0.00001 0.00010 -0.00046 -0.00037 -3.13808 D63 -3.13901 -0.00017 0.00128 -0.00832 -0.00703 3.13714 D64 -0.00074 -0.00003 -0.00092 -0.00131 -0.00223 -0.00296 D65 -0.00810 0.00011 -0.00476 0.00604 0.00127 -0.00683 D66 3.13190 0.00018 -0.00420 0.00891 0.00470 3.13661 D67 3.13681 -0.00004 -0.00256 -0.00097 -0.00353 3.13328 D68 -0.00637 0.00004 -0.00200 0.00191 -0.00010 -0.00648 D69 -0.00060 0.00009 0.00273 0.00278 0.00554 0.00494 D70 3.13108 0.00011 -0.00829 0.00523 -0.00308 3.12800 D71 -3.14061 0.00002 0.00217 -0.00007 0.00212 -3.13849 D72 -0.00893 0.00004 -0.00885 0.00238 -0.00650 -0.01543 D73 -3.11249 0.00038 0.03124 0.01251 0.04474 -3.06774 D74 0.07519 -0.00039 0.01976 -0.03162 -0.01054 0.06466 D75 0.02598 -0.00005 -0.00817 0.00076 -0.00765 0.01833 D76 -3.06952 -0.00082 -0.01965 -0.04337 -0.06293 -3.13246 D77 3.13965 -0.00067 -0.04042 -0.02840 -0.06779 3.07185 D78 0.06954 -0.00160 -0.02696 -0.07838 -0.10455 -0.03501 D79 0.00203 -0.00023 0.00957 -0.01361 -0.00393 -0.00190 D80 -3.06808 -0.00116 0.02303 -0.06359 -0.04069 -3.10876 D81 -0.04078 0.00035 -0.00039 0.01646 0.01624 -0.02454 D82 3.12343 -0.00001 -0.00333 -0.00350 -0.00697 3.11646 D83 3.05390 0.00113 0.01070 0.06110 0.07264 3.12654 D84 -0.06507 0.00077 0.00776 0.04115 0.04943 -0.01564 D85 0.02685 -0.00033 0.00773 -0.02080 -0.01307 0.01379 D86 -3.11674 -0.00024 0.00137 -0.01335 -0.01207 -3.12881 D87 -3.13746 0.00003 0.01072 -0.00071 0.01025 -3.12721 D88 0.00213 0.00013 0.00436 0.00674 0.01125 0.01338 D89 0.00069 0.00010 -0.00630 0.00812 0.00168 0.00238 D90 3.13425 0.00026 -0.00673 0.01749 0.01079 -3.13815 D91 -3.13890 0.00000 0.00006 0.00068 0.00068 -3.13822 D92 -0.00535 0.00016 -0.00037 0.01004 0.00979 0.00444 D93 -0.01526 0.00020 -0.00250 0.00931 0.00691 -0.00835 D94 3.05751 0.00090 -0.01552 0.05721 0.04214 3.09965 D95 3.13428 0.00005 -0.00208 0.00008 -0.00210 3.13219 D96 -0.07614 0.00075 -0.01510 0.04798 0.03314 -0.04300 Item Value Threshold Converged? Maximum Force 0.020795 0.000450 NO RMS Force 0.003306 0.000300 NO Maximum Displacement 0.542602 0.001800 NO RMS Displacement 0.140765 0.001200 NO Predicted change in Energy=-3.003976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.015348 -0.120248 0.036700 2 6 0 0.108433 -0.198112 1.876142 3 6 0 1.387448 -0.480158 2.399297 4 6 0 1.597017 -0.541167 3.777172 5 6 0 0.535429 -0.325272 4.660715 6 6 0 -0.736990 -0.056498 4.155100 7 6 0 -0.948990 0.003927 2.772856 8 1 0 -1.947895 0.192566 2.412327 9 1 0 -1.573994 0.098898 4.830996 10 1 0 0.698156 -0.373283 5.734442 11 1 0 2.590594 -0.759028 4.160818 12 1 0 2.201464 -0.665593 1.705680 13 6 0 0.661212 1.536105 -0.454921 14 6 0 0.538580 2.657593 0.376807 15 6 0 0.997376 3.908953 -0.049988 16 6 0 1.576590 4.050269 -1.312186 17 6 0 1.695284 2.937238 -2.151429 18 6 0 1.243374 1.686807 -1.725197 19 1 0 1.326994 0.829181 -2.386775 20 1 0 2.141513 3.043976 -3.136943 21 1 0 1.935641 5.021888 -1.641593 22 1 0 0.906384 4.769718 0.607921 23 1 0 0.099558 2.556234 1.365836 24 6 0 -1.770259 0.115311 -0.581746 25 6 0 -2.118024 -0.850775 -1.546461 26 6 0 -3.353896 -0.814967 -2.202259 27 6 0 -4.282103 0.175966 -1.882926 28 6 0 -3.958540 1.135058 -0.919465 29 6 0 -2.715645 1.108511 -0.279741 30 1 0 -2.495885 1.893328 0.428594 31 1 0 -4.674912 1.910749 -0.659486 32 1 0 -5.249375 0.204526 -2.378718 33 1 0 -3.589261 -1.558708 -2.960035 34 1 0 -1.386232 -1.625687 -1.772910 35 6 0 0.950839 -1.333681 -0.611102 36 1 0 0.849763 -2.334769 -0.205441 37 1 0 1.397249 -1.215767 -1.589580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.843441 0.000000 3 C 2.755732 1.410362 0.000000 4 C 4.082888 2.438746 1.395056 0.000000 5 C 4.657686 2.819990 2.421557 1.397937 0.000000 6 C 4.187038 2.434839 2.788470 2.413570 1.395326 7 C 2.903776 1.401092 2.415125 2.790686 2.424023 8 H 3.097705 2.160696 3.402535 3.868793 3.389735 9 H 5.055621 3.413200 3.875384 3.402284 2.158374 10 H 5.744085 3.907037 3.407306 2.160334 1.087048 11 H 4.903905 3.419868 2.151345 1.087127 2.159108 12 H 2.803926 2.151366 1.085409 2.161462 3.409359 13 C 1.844542 2.957520 3.569215 4.806391 5.445207 14 C 2.847077 3.253934 3.828385 4.786944 5.220093 15 C 4.148054 4.622572 5.041373 5.900024 6.350809 16 C 4.652976 5.510868 5.859663 6.854434 7.476960 17 C 4.118047 5.345076 5.699339 6.874392 7.641632 18 C 2.806738 4.220266 4.661324 5.946847 6.732720 19 H 2.914629 4.551118 4.962308 6.320206 7.185155 20 H 4.960333 6.306787 6.605913 7.807349 8.644929 21 H 5.739840 6.554506 6.848491 7.773369 8.382828 22 H 5.003199 5.188877 5.567912 6.223071 6.520864 23 H 2.989523 2.801234 3.456354 4.201287 4.398783 24 C 1.904299 3.109490 4.383185 5.547041 5.744015 25 C 2.755239 4.134887 5.291001 6.499111 6.770968 26 C 4.104555 5.385312 6.615645 7.767888 7.903611 27 C 4.716014 5.792006 7.135246 8.192376 8.141197 28 C 4.275726 5.112048 6.496361 7.465410 7.312095 29 C 3.011362 3.785566 5.151358 6.146464 6.085501 30 H 3.242585 3.640328 4.959575 5.821648 5.658790 31 H 5.158310 5.810085 7.198944 8.064298 7.775087 32 H 5.801468 6.853616 8.206439 9.237105 9.126788 33 H 4.903345 6.238010 7.392790 8.562874 8.752729 34 H 2.739610 4.193754 5.139343 6.393697 6.839254 35 C 1.663494 2.861040 3.159372 4.505838 5.383448 36 H 2.378862 3.073738 3.242430 4.431321 5.274122 37 H 2.398875 3.835088 4.056150 5.412672 6.371963 6 7 8 9 10 6 C 0.000000 7 C 1.399712 0.000000 8 H 2.136722 1.078599 0.000000 9 H 1.086996 2.153042 2.449190 0.000000 10 H 2.157387 3.409747 4.284649 2.490348 0.000000 11 H 3.400941 3.877783 4.955869 4.304529 2.491268 12 H 3.873651 3.393005 4.295692 4.960457 4.310024 13 C 5.073819 3.919038 4.102883 5.916301 6.477294 14 C 4.823781 3.872448 4.049971 5.554250 6.157591 15 C 6.034533 5.196731 5.343140 6.704660 7.203242 16 C 7.218684 6.280048 6.416842 7.954759 8.366267 17 C 7.392612 6.312295 6.452429 8.215753 8.610503 18 C 6.445063 5.279301 5.434708 7.310450 7.758056 19 H 6.916688 5.699380 5.844789 7.813146 8.233803 20 H 8.430456 7.329312 7.459772 9.271813 9.615737 21 H 8.156875 7.279312 7.405301 8.857075 9.221992 22 H 6.210919 5.553567 5.687980 6.767805 7.264642 23 H 3.912310 3.097325 3.297595 4.565808 5.293874 24 C 4.851275 3.455465 3.000333 5.416324 6.798972 25 C 5.919960 4.555618 4.097500 6.470688 7.821152 26 C 6.916609 5.586226 4.928120 7.312309 8.922187 27 C 7.005685 5.728485 4.888558 7.239927 9.117508 28 C 6.127757 4.895925 4.003976 6.310902 8.260411 29 C 4.994010 3.695879 2.945441 5.333134 7.072492 30 H 4.558770 3.385009 2.669847 4.842624 6.594805 31 H 6.523613 5.412895 4.452506 6.560784 8.658462 32 H 7.944842 6.713587 5.818421 8.093179 10.076227 33 H 7.811352 6.502222 5.884158 8.216393 9.766325 34 H 6.166455 4.848794 4.597577 6.827958 7.891357 35 C 5.215040 4.104841 4.457938 6.167941 6.422783 36 H 5.169393 4.192287 4.589883 6.096149 6.257206 37 H 6.237005 5.101307 5.402652 7.195862 7.405391 11 12 13 14 15 11 H 0.000000 12 H 2.487540 0.000000 13 C 5.504107 3.447905 0.000000 14 C 5.495707 3.946474 1.401622 0.000000 15 C 6.485312 5.045658 2.430511 1.399481 0.000000 16 C 7.356039 5.633590 2.809598 2.422748 1.395924 17 C 7.369424 5.302254 2.431176 2.794305 2.418131 18 C 6.514774 4.268798 1.405427 2.420243 2.793702 19 H 6.854929 4.443785 2.162190 3.406181 3.879976 20 H 8.241469 6.100450 3.414412 3.881381 3.403898 21 H 8.216807 6.604721 3.896543 3.408168 2.156890 22 H 6.784295 5.694287 3.412623 2.156331 1.087217 23 H 5.000814 3.861823 2.161313 1.086827 2.154178 24 C 6.501801 4.649377 2.819005 3.565495 4.725916 25 C 7.399495 5.410054 3.822670 4.802619 5.882190 26 C 8.707975 6.793844 4.970093 5.819074 6.773571 27 C 9.199729 7.458080 5.322174 5.873997 6.720696 28 C 8.502235 6.933930 4.660338 4.921639 5.745572 29 C 7.166759 5.591717 3.408326 3.663426 4.656371 30 H 6.843739 5.499466 3.297798 3.129659 4.061362 31 H 9.118696 7.714668 5.353169 5.367697 6.044763 32 H 10.254710 8.541336 6.356818 6.863736 7.626773 33 H 9.462380 7.489929 5.824086 6.778700 7.707200 34 H 7.195511 5.088608 3.990746 5.164559 6.267558 35 C 5.078410 2.716226 2.888589 4.132335 5.272781 36 H 4.957587 2.875001 3.883485 5.035825 6.247401 37 H 5.890650 3.436305 3.066268 4.427969 5.365910 16 17 18 19 20 16 C 0.000000 17 C 1.399019 0.000000 18 C 2.422305 1.396236 0.000000 19 H 3.404768 2.152889 1.086370 0.000000 20 H 2.159051 1.087084 2.154435 2.476189 0.000000 21 H 1.086955 2.159507 3.407197 4.301691 2.488090 22 H 2.157219 3.405048 3.880894 4.967187 4.304385 23 H 3.403758 3.881064 3.408622 4.309455 4.968148 24 C 5.217167 4.736788 3.585953 3.655231 5.514351 25 C 6.142092 5.408913 4.215479 3.923841 5.986850 26 C 6.983727 6.290933 5.255602 4.964676 6.779720 27 C 7.047003 6.589830 5.730481 5.669438 7.145690 28 C 6.268202 6.060636 5.292782 5.493945 6.765488 29 C 5.305013 5.128718 4.254127 4.567335 5.958323 30 H 4.926232 5.031119 4.320130 4.865503 5.961754 31 H 6.639642 6.622610 6.017640 6.338469 7.340684 32 H 7.907024 7.466436 6.691789 6.605974 7.953780 33 H 7.801413 6.985255 5.950845 5.495471 7.352399 34 H 6.419273 5.518995 4.229624 3.710095 6.009270 35 C 5.465345 4.600821 3.232666 2.823557 5.192442 36 H 6.520880 5.682942 4.317136 3.872537 6.260449 37 H 5.276386 4.201422 2.909812 2.195966 4.592784 21 22 23 24 25 21 H 0.000000 22 H 2.486619 0.000000 23 H 4.300614 2.474857 0.000000 24 C 6.239509 5.499384 3.639697 0.000000 25 C 7.136485 6.736345 5.000685 1.408878 0.000000 26 C 7.896989 7.565435 6.001886 2.449364 1.399547 27 C 7.886795 7.363917 5.951393 2.829507 2.418811 28 C 7.097203 6.261881 4.869343 2.437728 2.779237 29 C 6.229255 5.226038 3.567799 1.404068 2.408429 30 H 5.806203 4.458836 2.837991 2.169946 3.402017 31 H 7.371780 6.397726 5.226293 3.415648 3.866577 32 H 8.681866 8.225227 6.939978 3.916799 3.407590 33 H 8.692933 8.543425 7.018069 3.430360 2.159606 34 H 7.432519 7.199003 5.435785 2.144160 1.089627 35 C 6.513448 6.224104 4.445717 3.082987 3.244382 36 H 7.573775 7.151119 5.191689 3.606801 3.578873 37 H 6.261063 6.394997 4.964522 3.580587 3.534434 26 27 28 29 30 26 C 0.000000 27 C 1.394808 0.000000 28 C 2.411172 1.397429 0.000000 29 C 2.793422 2.427681 1.398121 0.000000 30 H 3.872006 3.388661 2.128754 1.079801 0.000000 31 H 3.399229 2.158837 1.087416 2.150935 2.435647 32 H 2.159478 1.087309 2.159065 3.412137 4.279574 33 H 1.087553 2.156221 3.399510 3.880881 4.959317 34 H 2.171015 3.412349 3.868701 3.387142 4.296675 35 C 4.618613 5.592875 5.503796 4.417828 4.834714 36 H 4.895695 5.954309 5.972379 4.957200 5.428828 37 H 4.807223 5.854743 5.887267 4.902432 5.375499 31 32 33 34 35 31 H 0.000000 32 H 2.489370 0.000000 33 H 4.302127 2.490563 0.000000 34 H 4.955956 4.317471 2.503415 0.000000 35 C 6.494439 6.628212 5.116701 2.626208 0.000000 36 H 6.982307 6.954900 5.281571 2.821246 1.084876 37 H 6.892845 6.842338 5.182763 2.819471 1.081945 36 37 36 H 0.000000 37 H 1.862189 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.104023 -0.139842 0.915442 2 6 0 -1.735452 -0.672137 0.242112 3 6 0 -2.859242 -0.103387 0.876731 4 6 0 -4.151022 -0.404850 0.444753 5 6 0 -4.348336 -1.281384 -0.626219 6 6 0 -3.244808 -1.859193 -1.254947 7 6 0 -1.948172 -1.558523 -0.821904 8 1 0 -1.116343 -2.037299 -1.314051 9 1 0 -3.384865 -2.553607 -2.079406 10 1 0 -5.354754 -1.517015 -0.962783 11 1 0 -5.004362 0.044550 0.946446 12 1 0 -2.697126 0.560801 1.719753 13 6 0 0.244330 1.524609 0.200885 14 6 0 -0.238548 1.908088 -1.057812 15 6 0 0.086455 3.161441 -1.588874 16 6 0 0.900291 4.038173 -0.869419 17 6 0 1.392816 3.659562 0.384107 18 6 0 1.065020 2.411845 0.918173 19 1 0 1.461170 2.119012 1.886427 20 1 0 2.030696 4.337543 0.945536 21 1 0 1.149551 5.012745 -1.281182 22 1 0 -0.302433 3.452160 -2.561648 23 1 0 -0.882203 1.237605 -1.621155 24 6 0 1.345449 -1.068536 0.101249 25 6 0 2.198537 -1.645812 1.062462 26 6 0 3.377557 -2.302177 0.691209 27 6 0 3.712816 -2.419774 -0.657592 28 6 0 2.871752 -1.863735 -1.625185 29 6 0 1.704387 -1.191676 -1.250568 30 1 0 1.106951 -0.744668 -2.031096 31 1 0 3.120560 -1.951540 -2.680106 32 1 0 4.620720 -2.938356 -0.955960 33 1 0 4.031174 -2.719188 1.453875 34 1 0 1.913516 -1.556589 2.110359 35 6 0 -0.195194 -0.061666 2.574595 36 1 0 -0.641979 -0.895240 3.106096 37 1 0 0.438250 0.621503 3.124717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3585573 0.2815282 0.2025103 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1553.1599528710 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.91D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999743 -0.019808 0.010097 0.004493 Ang= -2.60 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.54218581 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0081 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 15 -0.004151057 0.019656203 -0.000942822 2 6 0.000085287 -0.002556967 0.001766252 3 6 -0.001369033 0.000483012 -0.000047484 4 6 -0.001047630 0.000486761 -0.000686097 5 6 -0.000386231 -0.000026052 -0.001456026 6 6 0.000410759 -0.000237494 -0.001554037 7 6 0.001444446 -0.000174361 0.000977061 8 1 -0.004803282 0.001339432 -0.003811251 9 1 0.000211721 -0.000055196 -0.000066354 10 1 -0.000054868 0.000017742 -0.000139862 11 1 -0.000227159 0.000004648 -0.000213161 12 1 -0.000078596 0.000055042 0.000249869 13 6 0.002342801 -0.001194777 -0.001685619 14 6 0.001297289 0.000685705 -0.000796951 15 6 -0.000046196 -0.001890052 -0.000256051 16 6 -0.000277677 -0.001215267 0.000061221 17 6 -0.000521096 -0.000503437 0.001816314 18 6 -0.001025197 0.002536336 0.000814411 19 1 0.000915078 0.001042896 0.000279838 20 1 -0.000071500 -0.000208978 0.000178671 21 1 -0.000177511 -0.000112599 -0.000031174 22 1 -0.000063327 -0.000257102 -0.000079430 23 1 0.000274123 0.000073835 -0.000035206 24 6 -0.003005521 -0.015482513 0.000587027 25 6 -0.001848484 0.002281786 0.001757714 26 6 0.002354918 0.000093031 0.001566996 27 6 0.000823875 0.000444994 0.000911930 28 6 0.001031126 -0.000854963 0.000896692 29 6 0.000783748 -0.000007385 -0.001465481 30 1 0.002861483 0.002850971 0.004532135 31 1 0.000212703 0.000127366 -0.000468813 32 1 0.000360075 0.000165758 -0.000080880 33 1 0.000156028 -0.000359721 0.000687747 34 1 -0.001328549 0.000588433 -0.001008253 35 6 0.004916664 -0.005900139 0.000074807 36 1 0.000834663 -0.000181104 -0.001005915 37 1 -0.000833875 -0.001715845 -0.001327819 ------------------------------------------------------------------- Cartesian Forces: Max 0.019656203 RMS 0.002816862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016265374 RMS 0.002908892 Search for a local minimum. Step number 7 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.64D-03 DEPred=-3.00D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-01 DXNew= 4.0363D+00 1.8908D+00 Trust test= 1.21D+00 RLast= 6.30D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.00783 0.00891 0.01368 0.01482 Eigenvalues --- 0.01549 0.01744 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01766 0.01771 0.01858 0.01957 0.02080 Eigenvalues --- 0.04071 0.04441 0.05660 0.08475 0.09613 Eigenvalues --- 0.15760 0.15914 0.15994 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16027 0.16035 Eigenvalues --- 0.16064 0.16186 0.17178 0.19916 0.21980 Eigenvalues --- 0.21998 0.22002 0.22003 0.22006 0.22033 Eigenvalues --- 0.23432 0.23508 0.23579 0.23898 0.23999 Eigenvalues --- 0.24789 0.25811 0.27245 0.33307 0.34760 Eigenvalues --- 0.34808 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34819 0.34838 0.35003 0.35116 Eigenvalues --- 0.38121 0.38249 0.38298 0.38389 0.38623 Eigenvalues --- 0.39047 0.41531 0.41732 0.41783 0.41789 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41807 Eigenvalues --- 0.41957 0.42019 0.45750 0.54488 1.30205 RFO step: Lambda=-2.25893080D-03 EMin= 3.27145762D-03 Quartic linear search produced a step of 0.80764. Iteration 1 RMS(Cart)= 0.13538796 RMS(Int)= 0.01229641 Iteration 2 RMS(Cart)= 0.03837549 RMS(Int)= 0.00078330 Iteration 3 RMS(Cart)= 0.00113523 RMS(Int)= 0.00051990 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00051990 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48360 -0.00523 -0.00843 -0.00040 -0.00883 3.47477 R2 3.48568 -0.00008 0.01154 -0.01129 0.00025 3.48593 R3 3.59860 -0.00608 0.01046 -0.01283 -0.00238 3.59623 R4 3.14355 0.00933 -0.00908 0.01118 0.00210 3.14565 R5 2.66520 -0.00343 -0.00479 -0.00393 -0.00870 2.65650 R6 2.64768 -0.00136 0.00068 0.00080 0.00150 2.64918 R7 2.63627 -0.00158 -0.00115 -0.00105 -0.00220 2.63407 R8 2.05113 -0.00023 0.00045 -0.00022 0.00023 2.05136 R9 2.64172 0.00001 -0.00115 -0.00048 -0.00165 2.64007 R10 2.05437 -0.00028 -0.00023 -0.00041 -0.00064 2.05373 R11 2.63678 -0.00049 -0.00091 -0.00042 -0.00135 2.63544 R12 2.05422 -0.00015 -0.00019 0.00008 -0.00011 2.05411 R13 2.64507 -0.00266 -0.00093 -0.00318 -0.00410 2.64097 R14 2.05412 -0.00021 -0.00008 -0.00020 -0.00028 2.05385 R15 2.03826 0.00596 -0.00170 0.00396 0.00226 2.04052 R16 2.64868 -0.00102 0.00125 -0.00132 -0.00005 2.64863 R17 2.65587 -0.00156 0.00189 -0.00511 -0.00320 2.65267 R18 2.64464 -0.00251 -0.00083 -0.00321 -0.00404 2.64060 R19 2.05381 -0.00015 -0.00155 0.00094 -0.00060 2.05320 R20 2.63791 -0.00157 -0.00276 0.00081 -0.00198 2.63593 R21 2.05454 -0.00025 -0.00038 -0.00028 -0.00066 2.05388 R22 2.64376 -0.00192 -0.00321 -0.00005 -0.00328 2.64048 R23 2.05405 -0.00015 0.00002 -0.00001 0.00002 2.05406 R24 2.63850 -0.00213 -0.00013 -0.00278 -0.00291 2.63559 R25 2.05429 -0.00021 -0.00039 -0.00016 -0.00055 2.05374 R26 2.05294 -0.00092 -0.00604 0.00246 -0.00358 2.04936 R27 2.66239 -0.00431 0.00100 -0.01020 -0.00906 2.65334 R28 2.65330 -0.00173 0.00495 -0.00156 0.00352 2.65682 R29 2.64476 -0.00340 0.00283 -0.00715 -0.00431 2.64045 R30 2.05910 -0.00110 -0.00354 0.00096 -0.00258 2.05652 R31 2.63581 0.00051 -0.00588 0.00260 -0.00341 2.63240 R32 2.05518 -0.00027 -0.00002 -0.00046 -0.00048 2.05470 R33 2.64076 -0.00064 0.00062 0.00075 0.00124 2.64200 R34 2.05472 -0.00028 0.00023 -0.00049 -0.00025 2.05446 R35 2.64207 -0.00261 -0.00446 -0.00288 -0.00735 2.63471 R36 2.05492 -0.00016 -0.00002 -0.00009 -0.00011 2.05481 R37 2.04053 0.00563 -0.00267 0.00301 0.00034 2.04087 R38 2.05012 -0.00029 0.00146 0.00009 0.00156 2.05168 R39 2.04458 0.00067 0.00006 0.00327 0.00334 2.04792 A1 1.86105 0.00080 0.00403 -0.00733 -0.00309 1.85797 A2 1.95695 -0.01413 -0.00196 -0.02117 -0.02347 1.93348 A3 1.90643 0.00622 -0.00748 0.00683 -0.00107 1.90537 A4 1.70186 0.00649 0.01362 0.01449 0.02820 1.73006 A5 1.93299 -0.00337 0.00794 0.00529 0.01332 1.94631 A6 2.08412 0.00366 -0.01115 0.00193 -0.00986 2.07426 A7 2.00906 0.00832 0.01834 -0.00120 0.01699 2.02605 A8 2.20734 -0.01224 -0.02184 -0.00152 -0.02349 2.18386 A9 2.06674 0.00392 0.00356 0.00276 0.00624 2.07298 A10 2.10755 -0.00256 -0.00157 -0.00225 -0.00381 2.10374 A11 2.06831 0.00142 0.00035 0.00081 0.00116 2.06947 A12 2.10719 0.00114 0.00121 0.00148 0.00268 2.10987 A13 2.09835 0.00006 -0.00066 0.00049 -0.00019 2.09816 A14 2.08818 -0.00015 0.00220 -0.00090 0.00131 2.08949 A15 2.09665 0.00009 -0.00153 0.00040 -0.00113 2.09553 A16 2.08659 0.00099 0.00245 0.00092 0.00334 2.08993 A17 2.09878 -0.00046 -0.00179 -0.00031 -0.00208 2.09669 A18 2.09779 -0.00053 -0.00064 -0.00061 -0.00124 2.09655 A19 2.09934 -0.00092 -0.00184 -0.00114 -0.00298 2.09636 A20 2.09949 0.00037 -0.00200 -0.00010 -0.00211 2.09738 A21 2.08431 0.00054 0.00387 0.00124 0.00511 2.08942 A22 2.10771 -0.00148 -0.00184 -0.00075 -0.00255 2.10517 A23 2.10626 -0.00123 -0.00557 0.00015 -0.00544 2.10082 A24 2.06906 0.00271 0.00752 0.00052 0.00801 2.07707 A25 2.12905 -0.00323 -0.00381 -0.00751 -0.01154 2.11751 A26 2.07399 0.00412 0.00592 0.00570 0.01138 2.08537 A27 2.07920 -0.00087 -0.00285 0.00274 -0.00020 2.07900 A28 2.10110 0.00058 0.00209 -0.00081 0.00129 2.10240 A29 2.09523 -0.00018 -0.00199 0.00095 -0.00110 2.09413 A30 2.08672 -0.00040 -0.00019 -0.00020 -0.00046 2.08626 A31 2.09705 0.00001 -0.00146 -0.00054 -0.00200 2.09506 A32 2.08971 -0.00013 0.00361 -0.00118 0.00243 2.09214 A33 2.09640 0.00012 -0.00217 0.00172 -0.00045 2.09596 A34 2.09102 -0.00033 0.00198 -0.00082 0.00112 2.09214 A35 2.09622 0.00019 -0.00118 0.00059 -0.00058 2.09564 A36 2.09594 0.00015 -0.00080 0.00023 -0.00056 2.09539 A37 2.09661 0.00035 0.00003 0.00086 0.00088 2.09749 A38 2.09502 0.00001 -0.00331 0.00167 -0.00164 2.09338 A39 2.09156 -0.00036 0.00329 -0.00253 0.00075 2.09231 A40 2.10136 0.00027 0.00025 -0.00136 -0.00109 2.10026 A41 2.09169 0.00069 -0.00119 0.00221 0.00095 2.09263 A42 2.09000 -0.00095 0.00085 -0.00048 0.00029 2.09029 A43 1.94874 0.01259 0.02801 0.00094 0.02786 1.97660 A44 2.27706 -0.01627 -0.02589 -0.00853 -0.03509 2.24197 A45 2.05571 0.00368 -0.00347 0.00777 0.00400 2.05971 A46 2.11915 -0.00210 0.00066 -0.00257 -0.00210 2.11704 A47 2.05351 0.00236 -0.01026 0.00726 -0.00364 2.04987 A48 2.11049 -0.00026 0.01031 -0.00459 0.00500 2.11549 A49 2.09272 0.00024 0.00031 -0.00028 -0.00002 2.09269 A50 2.09451 -0.00052 0.00247 -0.00332 -0.00096 2.09355 A51 2.09596 0.00028 -0.00260 0.00360 0.00088 2.09684 A52 2.08444 0.00073 0.00112 0.00205 0.00304 2.08749 A53 2.10165 -0.00037 0.00069 -0.00117 -0.00044 2.10122 A54 2.09709 -0.00037 -0.00182 -0.00089 -0.00266 2.09443 A55 2.10397 -0.00134 0.00004 -0.00352 -0.00349 2.10048 A56 2.09657 0.00055 -0.00261 0.00094 -0.00169 2.09488 A57 2.08265 0.00080 0.00259 0.00259 0.00517 2.08782 A58 2.11015 -0.00120 0.00166 -0.00299 -0.00127 2.10888 A59 2.11554 -0.00162 -0.00347 -0.00054 -0.00438 2.11115 A60 2.05700 0.00284 0.00311 0.00334 0.00610 2.06310 A61 2.06588 0.00097 -0.00498 0.00204 -0.00617 2.05971 A62 2.09985 0.00062 -0.00330 -0.00112 -0.00764 2.09221 A63 2.06823 -0.00175 -0.01161 -0.01454 -0.02973 2.03850 D1 -1.38468 0.00074 -0.00352 -0.00831 -0.01188 -1.39656 D2 1.74722 0.00069 -0.02498 -0.00414 -0.02905 1.71817 D3 3.05570 -0.00121 -0.02049 -0.01244 -0.03299 3.02271 D4 -0.09560 -0.00126 -0.04196 -0.00827 -0.05016 -0.14575 D5 0.70492 0.00057 0.00422 -0.00251 0.00163 0.70655 D6 -2.44637 0.00052 -0.01725 0.00166 -0.01554 -2.46191 D7 -0.51944 0.00666 -0.05747 0.04829 -0.00925 -0.52869 D8 2.66921 0.00633 -0.02573 0.02496 -0.00078 2.66843 D9 1.50233 -0.00585 -0.05318 0.02895 -0.02445 1.47789 D10 -1.59220 -0.00618 -0.02144 0.00562 -0.01598 -1.60818 D11 -2.59178 0.00055 -0.05520 0.04155 -0.01345 -2.60522 D12 0.59688 0.00022 -0.02346 0.01822 -0.00498 0.59189 D13 -2.23063 0.00115 0.16796 0.07067 0.23850 -1.99214 D14 0.97553 0.00070 0.21710 0.06678 0.28355 1.25908 D15 2.10789 0.00134 0.15741 0.07819 0.23574 2.34363 D16 -0.96913 0.00089 0.20655 0.07430 0.28079 -0.68834 D17 0.03122 -0.00085 0.14282 0.06036 0.20347 0.23469 D18 -3.04580 -0.00130 0.19196 0.05647 0.24852 -2.79727 D19 0.82483 -0.00471 0.03897 0.00426 0.04279 0.86763 D20 -2.65351 -0.00557 -0.04076 -0.04361 -0.08389 -2.73740 D21 2.86948 -0.00194 0.04407 0.00254 0.04623 2.91571 D22 -0.60887 -0.00281 -0.03566 -0.04533 -0.08045 -0.68932 D23 -1.45956 0.00634 0.06101 0.02680 0.08726 -1.37230 D24 1.34528 0.00548 -0.01872 -0.02107 -0.03942 1.30586 D25 3.12009 -0.00002 -0.00991 0.00044 -0.01001 3.11009 D26 -0.03962 -0.00005 -0.01029 0.00324 -0.00751 -0.04713 D27 -0.01263 0.00013 0.00943 -0.00335 0.00620 -0.00643 D28 3.11084 0.00010 0.00905 -0.00056 0.00869 3.11953 D29 -3.11804 -0.00015 0.01982 -0.00720 0.01220 -3.10584 D30 0.04217 -0.00022 0.01357 -0.00248 0.01080 0.05297 D31 0.01356 -0.00019 -0.00239 -0.00292 -0.00534 0.00822 D32 -3.10941 -0.00025 -0.00864 0.00180 -0.00675 -3.11616 D33 0.00252 0.00001 -0.01147 0.00821 -0.00336 -0.00084 D34 -3.14058 -0.00006 -0.00783 0.00256 -0.00527 3.13733 D35 -3.12054 0.00004 -0.01108 0.00536 -0.00589 -3.12644 D36 0.01954 -0.00003 -0.00744 -0.00029 -0.00781 0.01173 D37 0.00687 -0.00011 0.00621 -0.00670 -0.00045 0.00642 D38 3.14097 -0.00003 0.00838 -0.00690 0.00152 -3.14069 D39 -3.13320 -0.00004 0.00255 -0.00103 0.00147 -3.13173 D40 0.00090 0.00004 0.00471 -0.00123 0.00344 0.00434 D41 -0.00595 0.00005 0.00080 0.00046 0.00131 -0.00464 D42 3.12599 0.00011 0.00453 -0.00058 0.00391 3.12990 D43 -3.14005 -0.00003 -0.00136 0.00065 -0.00066 -3.14072 D44 -0.00811 0.00003 0.00237 -0.00038 0.00194 -0.00617 D45 -0.00443 0.00013 -0.00264 0.00441 0.00169 -0.00275 D46 3.11893 0.00015 0.00329 -0.00021 0.00293 3.12187 D47 -3.13646 0.00007 -0.00629 0.00545 -0.00086 -3.13732 D48 -0.01309 0.00009 -0.00036 0.00082 0.00039 -0.01271 D49 -3.10094 -0.00027 0.03542 -0.01676 0.01849 -3.08245 D50 0.05759 -0.00019 0.04497 -0.01310 0.03173 0.08932 D51 -0.00654 0.00019 0.00362 0.00672 0.01036 0.00382 D52 -3.13119 0.00027 0.01318 0.01038 0.02360 -3.10760 D53 3.09764 0.00015 -0.03761 0.02090 -0.01685 3.08079 D54 -0.02541 -0.00022 -0.03066 -0.00214 -0.03291 -0.05831 D55 0.00174 -0.00010 -0.00678 -0.00147 -0.00825 -0.00651 D56 -3.12131 -0.00047 0.00017 -0.02451 -0.02431 3.13757 D57 0.00469 -0.00009 0.00186 -0.00396 -0.00214 0.00255 D58 -3.13044 -0.00007 0.00336 -0.00404 -0.00068 -3.13112 D59 3.12943 -0.00017 -0.00766 -0.00759 -0.01532 3.11410 D60 -0.00571 -0.00015 -0.00615 -0.00767 -0.01386 -0.01957 D61 0.00203 -0.00010 -0.00418 -0.00412 -0.00830 -0.00627 D62 -3.13808 -0.00002 -0.00030 -0.00292 -0.00321 -3.14128 D63 3.13714 -0.00012 -0.00568 -0.00405 -0.00976 3.12739 D64 -0.00296 -0.00004 -0.00180 -0.00286 -0.00467 -0.00763 D65 -0.00683 0.00019 0.00103 0.00935 0.01041 0.00358 D66 3.13661 0.00019 0.00380 0.00835 0.01215 -3.13443 D67 3.13328 0.00011 -0.00285 0.00816 0.00532 3.13860 D68 -0.00648 0.00010 -0.00008 0.00716 0.00706 0.00058 D69 0.00494 -0.00010 0.00447 -0.00656 -0.00209 0.00285 D70 3.12800 0.00029 -0.00249 0.01649 0.01396 -3.14123 D71 -3.13849 -0.00009 0.00171 -0.00556 -0.00383 3.14086 D72 -0.01543 0.00030 -0.00525 0.01749 0.01221 -0.00321 D73 -3.06774 0.00016 0.03614 -0.02613 0.01174 -3.05601 D74 0.06466 0.00018 -0.00851 -0.01434 -0.02099 0.04366 D75 0.01833 -0.00034 -0.00618 -0.02341 -0.02994 -0.01161 D76 -3.13246 -0.00031 -0.05083 -0.01163 -0.06267 3.08806 D77 3.07185 0.00067 -0.05475 0.01168 -0.04152 3.03034 D78 -0.03501 0.00027 -0.08444 0.01816 -0.06499 -0.10000 D79 -0.00190 -0.00001 -0.00317 0.00784 0.00475 0.00286 D80 -3.10876 -0.00041 -0.03286 0.01433 -0.01872 -3.12749 D81 -0.02454 0.00051 0.01312 0.02348 0.03690 0.01236 D82 3.11646 0.00040 -0.00563 0.02794 0.02220 3.13866 D83 3.12654 0.00047 0.05867 0.01125 0.07090 -3.08574 D84 -0.01564 0.00036 0.03992 0.01571 0.05621 0.04057 D85 0.01379 -0.00026 -0.01055 -0.00723 -0.01787 -0.00408 D86 -3.12881 -0.00033 -0.00974 -0.01839 -0.02830 3.12608 D87 -3.12721 -0.00015 0.00828 -0.01170 -0.00314 -3.13035 D88 0.01338 -0.00022 0.00909 -0.02286 -0.01357 -0.00019 D89 0.00238 -0.00007 0.00136 -0.00809 -0.00693 -0.00455 D90 -3.13815 -0.00009 0.00871 -0.02005 -0.01123 3.13381 D91 -3.13822 -0.00000 0.00055 0.00304 0.00346 -3.13476 D92 0.00444 -0.00002 0.00790 -0.00892 -0.00084 0.00360 D93 -0.00835 0.00021 0.00558 0.00772 0.01349 0.00514 D94 3.09965 0.00051 0.03403 0.00138 0.03614 3.13579 D95 3.13219 0.00023 -0.00169 0.01959 0.01777 -3.13322 D96 -0.04300 0.00053 0.02676 0.01324 0.04042 -0.00258 Item Value Threshold Converged? Maximum Force 0.016265 0.000450 NO RMS Force 0.002909 0.000300 NO Maximum Displacement 0.864829 0.001800 NO RMS Displacement 0.164370 0.001200 NO Predicted change in Energy=-2.161333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.053785 -0.103598 -0.009779 2 6 0 0.135933 -0.219859 1.823470 3 6 0 1.397430 -0.516835 2.368067 4 6 0 1.573308 -0.589876 3.748886 5 6 0 0.494297 -0.366942 4.607853 6 6 0 -0.763244 -0.078166 4.078564 7 6 0 -0.941775 -0.006650 2.694318 8 1 0 -1.926896 0.199938 2.303399 9 1 0 -1.609832 0.085725 4.740131 10 1 0 0.633183 -0.423415 5.684452 11 1 0 2.553507 -0.824351 4.155505 12 1 0 2.224990 -0.701836 1.690349 13 6 0 0.691241 1.568843 -0.456338 14 6 0 0.537152 2.661894 0.407358 15 6 0 0.963837 3.935294 0.021404 16 6 0 1.545112 4.126815 -1.232036 17 6 0 1.706550 3.041705 -2.097408 18 6 0 1.284253 1.769350 -1.712763 19 1 0 1.413117 0.931835 -2.389557 20 1 0 2.165376 3.188402 -3.071612 21 1 0 1.877476 5.117078 -1.532705 22 1 0 0.848597 4.774359 0.702559 23 1 0 0.109015 2.517104 1.395405 24 6 0 -1.746638 0.093813 -0.593789 25 6 0 -2.212614 -1.004180 -1.334556 26 6 0 -3.476051 -0.993682 -1.931188 27 6 0 -4.292891 0.127953 -1.808039 28 6 0 -3.841836 1.234512 -1.082286 29 6 0 -2.584762 1.216813 -0.479518 30 1 0 -2.268891 2.092389 0.068158 31 1 0 -4.470811 2.116455 -0.987862 32 1 0 -5.271492 0.150283 -2.281103 33 1 0 -3.813831 -1.854995 -2.502387 34 1 0 -1.536704 -1.847799 -1.460133 35 6 0 0.986553 -1.310468 -0.676354 36 1 0 0.843216 -2.324170 -0.314960 37 1 0 1.372588 -1.200653 -1.683005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.838768 0.000000 3 C 2.762299 1.405757 0.000000 4 C 4.083255 2.431087 1.393890 0.000000 5 C 4.646065 2.811200 2.419661 1.397064 0.000000 6 C 4.169260 2.431881 2.790474 2.414541 1.394614 7 C 2.883172 1.401888 2.416321 2.788889 2.419448 8 H 3.060396 2.159126 3.401336 3.868419 3.390286 9 H 5.036379 3.412915 3.877292 3.401674 2.156332 10 H 5.732560 3.898188 3.404587 2.158231 1.086988 11 H 4.910976 3.412984 2.150818 1.086788 2.157356 12 H 2.821783 2.148065 1.085534 2.162128 3.408706 13 C 1.844674 2.950482 3.581342 4.808535 5.425134 14 C 2.838237 3.235869 3.832593 4.776340 5.178787 15 C 4.140268 4.604147 5.051364 5.894297 6.305967 16 C 4.649125 5.496861 5.877587 6.859850 7.443277 17 C 4.121014 5.336471 5.718323 6.883697 7.618987 18 C 2.814629 4.216697 4.678954 5.956433 6.718479 19 H 2.929718 4.550516 4.973316 6.326274 7.175988 20 H 4.966982 6.300533 6.626359 7.819534 8.625959 21 H 5.735905 6.540625 6.869311 7.781840 8.348300 22 H 4.993357 5.167838 5.574215 6.211307 6.466053 23 H 2.974167 2.770367 3.436694 4.163694 4.334280 24 C 1.903041 3.079871 4.362413 5.508929 5.682532 25 C 2.775365 4.012974 5.194164 6.351868 6.560920 26 C 4.116286 5.267133 6.516271 7.610671 7.675645 27 C 4.709665 5.737883 7.087690 8.112149 8.020334 28 C 4.256369 5.136269 6.513221 7.482806 7.331057 29 C 2.987653 3.843170 5.193469 6.199440 6.153879 30 H 3.197383 3.769720 5.053665 5.958589 5.855967 31 H 5.133932 5.880820 7.254841 8.142013 7.882359 32 H 5.794993 6.798880 8.156859 9.152042 8.998309 33 H 4.923306 6.081722 7.257357 8.348665 8.445696 34 H 2.770455 4.028642 5.003571 6.195839 6.567980 35 C 1.664606 2.856939 3.172881 4.521756 5.390306 36 H 2.376401 3.082411 3.282110 4.478353 5.309102 37 H 2.396343 3.845340 4.108455 5.469805 6.406353 6 7 8 9 10 6 C 0.000000 7 C 1.397542 0.000000 8 H 2.140711 1.079797 0.000000 9 H 1.086850 2.154109 2.459927 0.000000 10 H 2.155941 3.405155 4.286502 2.486380 0.000000 11 H 3.400522 3.875654 4.955147 4.301560 2.487181 12 H 3.875833 3.394060 4.292690 4.962589 4.308622 13 C 5.039197 3.882725 4.042856 5.873488 6.456141 14 C 4.762007 3.812943 3.965819 5.478969 6.113597 15 C 5.962485 5.129791 5.245638 6.611304 7.153866 16 C 7.156316 6.219839 6.322539 7.870887 8.329106 17 C 7.346844 6.266317 6.375317 8.154026 8.585832 18 C 6.414439 5.247070 5.376252 7.269812 7.742796 19 H 6.898786 5.680850 5.806478 7.790159 8.224027 20 H 8.388821 7.287572 7.387039 9.214236 9.594868 21 H 8.090136 7.215850 7.305285 8.764947 9.183282 22 H 6.127190 5.480018 5.584924 6.658015 7.202952 23 H 3.833485 3.026660 3.215375 4.478083 5.226598 24 C 4.777817 3.386673 2.904729 5.335681 6.734047 25 C 5.679793 4.340729 3.842688 6.201054 7.596205 26 C 6.656922 5.365827 4.664368 7.011019 8.672311 27 C 6.866803 5.614206 4.744157 7.076660 8.983742 28 C 6.151035 4.920730 4.024947 6.340512 8.280294 29 C 5.076516 3.777500 3.035036 5.429050 7.144231 30 H 4.802254 3.614405 2.948666 5.127221 6.803974 31 H 6.650646 5.524502 4.580058 6.717066 8.776188 32 H 7.798837 6.597416 5.675072 7.918943 9.931988 33 H 7.468074 6.218588 5.556874 7.815247 9.426011 34 H 5.865749 4.582929 4.302284 6.495163 7.601472 35 C 5.214365 4.096318 4.432656 6.166756 6.432075 36 H 5.189249 4.196766 4.571701 6.113836 6.296818 37 H 6.246394 5.093415 5.360939 7.197658 7.445148 11 12 13 14 15 11 H 0.000000 12 H 2.489965 0.000000 13 C 5.519466 3.480896 0.000000 14 C 5.501654 3.976122 1.401597 0.000000 15 C 6.501697 5.087128 2.429534 1.397344 0.000000 16 C 7.386238 5.684932 2.806069 2.418593 1.394873 17 C 7.400179 5.350700 2.427609 2.790269 2.416503 18 C 6.540249 4.309631 1.403735 2.418617 2.793083 19 H 6.871864 4.469190 2.159681 3.403403 3.877545 20 H 8.275510 6.149292 3.411116 3.877056 3.401219 21 H 8.253080 6.660977 3.893031 3.404151 2.155598 22 H 6.795227 5.732269 3.412204 2.155610 1.086868 23 H 4.975843 3.863408 2.160356 1.086509 2.151712 24 C 6.472254 4.650181 2.852693 3.579529 4.741531 25 C 7.272484 5.379015 3.977950 4.902609 6.027178 26 C 8.569252 6.760368 5.109603 5.910823 6.915203 27 C 9.129288 7.443792 5.361420 5.887117 6.743581 28 C 8.519025 6.945742 4.588286 4.840660 5.621997 29 C 7.214679 5.614557 3.294944 3.552626 4.498179 30 H 6.961990 5.534814 3.051487 2.883274 3.721427 31 H 9.189320 7.742696 5.218158 5.227221 5.819123 32 H 10.178922 8.526182 6.395018 6.875780 7.648998 33 H 9.269992 7.441517 6.017031 6.913751 7.919791 34 H 7.022298 5.038761 4.200570 5.303370 6.472389 35 C 5.102795 2.739607 2.902766 4.141986 5.292013 36 H 5.015935 2.926180 3.898543 5.047401 6.269656 37 H 5.968616 3.514957 3.104683 4.470665 5.426790 16 17 18 19 20 16 C 0.000000 17 C 1.397281 0.000000 18 C 2.420080 1.394695 0.000000 19 H 3.400761 2.150118 1.084476 0.000000 20 H 2.156244 1.086792 2.153267 2.474508 0.000000 21 H 1.086963 2.157609 3.404646 4.297218 2.484132 22 H 2.155714 3.402644 3.879904 4.964359 4.300411 23 H 3.399558 3.876476 3.406028 4.305775 4.963216 24 C 5.244815 4.782828 3.639482 3.729761 5.569555 25 C 6.360670 5.684274 4.479240 4.243478 6.305705 26 C 7.205580 6.570489 5.508408 5.274626 7.114500 27 C 7.099644 6.675849 5.814447 5.791624 7.257560 28 C 6.116130 5.922922 5.192335 5.423569 6.622817 29 C 5.107862 4.935905 4.098227 4.439876 5.759334 30 H 4.513980 4.625473 3.987589 4.576508 5.542754 31 H 6.347637 6.344050 5.810915 6.163496 7.037760 32 H 7.961120 7.555602 6.776591 6.731016 8.072303 33 H 8.131059 7.390283 6.304748 5.924537 7.842882 34 H 6.726487 5.901870 4.594060 4.158322 6.454889 35 C 5.494071 4.634566 3.263134 2.853935 5.231321 36 H 6.553541 5.719710 4.348020 3.902603 6.303626 37 H 5.349305 4.275613 2.971466 2.246857 4.671248 21 22 23 24 25 21 H 0.000000 22 H 2.484441 0.000000 23 H 4.296644 2.474313 0.000000 24 C 6.264898 5.506658 3.643169 0.000000 25 C 7.364638 6.849261 5.024151 1.404087 0.000000 26 C 8.133906 7.675253 6.020343 2.441751 1.397266 27 C 7.939811 7.370691 5.945323 2.821164 2.415256 28 C 6.927317 6.141364 4.836653 2.435092 2.780242 29 C 6.019372 5.083443 3.530230 1.405929 2.408816 30 H 5.376231 4.161029 2.756157 2.169153 3.399928 31 H 7.042822 6.182078 5.178348 3.415771 3.867559 32 H 8.737098 8.230420 6.933138 3.908300 3.403743 33 H 9.052130 8.715404 7.049592 3.422555 2.156759 34 H 7.757023 7.363415 5.469448 2.136465 1.088263 35 C 6.545260 6.240638 4.439883 3.073948 3.280504 36 H 7.610833 7.171088 5.186746 3.554116 3.481386 37 H 6.339656 6.454941 4.989483 3.548466 3.607450 26 27 28 29 30 26 C 0.000000 27 C 1.393004 0.000000 28 C 2.412319 1.398084 0.000000 29 C 2.790705 2.422455 1.394230 0.000000 30 H 3.870201 3.387579 2.129232 1.079979 0.000000 31 H 3.398877 2.158352 1.087359 2.150570 2.442173 32 H 2.157476 1.087175 2.157923 3.406129 4.278600 33 H 1.087301 2.154925 3.400371 3.877966 4.957457 34 H 2.170823 3.408988 3.867433 3.384062 4.289155 35 C 4.646482 5.587691 5.473120 4.379518 4.767771 36 H 4.799840 5.884028 5.933189 4.931194 5.416455 37 H 4.859397 5.820522 5.786287 4.790944 5.212587 31 32 33 34 35 31 H 0.000000 32 H 2.485839 0.000000 33 H 4.300910 2.488952 0.000000 34 H 4.954526 4.314506 2.504326 0.000000 35 C 6.451640 6.623604 5.164745 2.696268 0.000000 36 H 6.957790 6.883190 5.166532 2.683724 1.085700 37 H 6.755128 6.806361 5.291360 2.988721 1.083710 36 37 36 H 0.000000 37 H 1.847721 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.096343 -0.134132 0.932114 2 6 0 -1.701277 -0.694342 0.231102 3 6 0 -2.856933 -0.198791 0.859626 4 6 0 -4.122427 -0.533652 0.380749 5 6 0 -4.254995 -1.366925 -0.732745 6 6 0 -3.115534 -1.869809 -1.360188 7 6 0 -1.846016 -1.536770 -0.880048 8 1 0 -0.976374 -1.950896 -1.368089 9 1 0 -3.210803 -2.527391 -2.220276 10 1 0 -5.242512 -1.626498 -1.105541 11 1 0 -5.007020 -0.146261 0.879280 12 1 0 -2.741458 0.436398 1.732313 13 6 0 0.206485 1.556223 0.258454 14 6 0 -0.274615 1.935161 -1.002269 15 6 0 0.024968 3.195887 -1.525136 16 6 0 0.810293 4.086655 -0.793380 17 6 0 1.290225 3.718545 0.466205 18 6 0 0.989639 2.461883 0.991203 19 1 0 1.365343 2.183259 1.969622 20 1 0 1.896632 4.414195 1.040189 21 1 0 1.043427 5.067591 -1.199460 22 1 0 -0.361208 3.483515 -2.499518 23 1 0 -0.908241 1.257546 -1.567831 24 6 0 1.355573 -1.050661 0.111457 25 6 0 2.052498 -1.889427 0.995892 26 6 0 3.209205 -2.564111 0.596913 27 6 0 3.698684 -2.398157 -0.696659 28 6 0 3.023424 -1.559334 -1.588308 29 6 0 1.863731 -0.895617 -1.190224 30 1 0 1.373010 -0.251916 -1.905206 31 1 0 3.403460 -1.419115 -2.597397 32 1 0 4.606006 -2.907959 -1.011011 33 1 0 3.733241 -3.206157 1.300750 34 1 0 1.680337 -1.962857 2.015902 35 6 0 -0.200807 -0.119576 2.593375 36 1 0 -0.586296 -1.005941 3.087845 37 1 0 0.464886 0.511373 3.170597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3514278 0.2888333 0.2036469 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1555.5264341586 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.83D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999770 -0.018090 0.008180 -0.008158 Ang= -2.46 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.54498400 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0080 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 15 -0.005245293 0.015908291 -0.002677548 2 6 -0.003568550 -0.000644798 0.001167747 3 6 0.000545388 -0.000214780 -0.000584840 4 6 -0.000445053 0.000028730 0.000231735 5 6 0.000292927 -0.000163041 -0.000143285 6 6 0.000036869 -0.000033521 -0.000663593 7 6 0.001330481 -0.000475222 -0.000092853 8 1 -0.004068639 0.001332740 -0.003138379 9 1 -0.000060483 -0.000059753 -0.000219407 10 1 -0.000055350 -0.000015906 -0.000028875 11 1 0.000064232 0.000129426 -0.000154857 12 1 -0.000065519 -0.000184795 0.000202865 13 6 0.000252486 -0.002062854 -0.000933984 14 6 0.001469817 -0.000128048 0.000579154 15 6 0.000253462 -0.000748154 -0.000351311 16 6 0.000203311 0.000280540 -0.000116386 17 6 0.000094962 -0.000084444 0.000570419 18 6 -0.000696343 0.001334219 0.001337951 19 1 0.000351577 -0.000147925 -0.000649292 20 1 -0.000081381 -0.000312722 -0.000087908 21 1 -0.000055278 -0.000111100 -0.000023791 22 1 -0.000153244 -0.000174406 0.000143816 23 1 -0.000570544 0.000187654 -0.000190026 24 6 -0.001229530 -0.007159149 0.003621309 25 6 0.000825555 0.001672540 0.000966569 26 6 0.001849748 -0.001381281 0.000001069 27 6 -0.000495503 0.001913025 0.000726058 28 6 -0.001325525 -0.001294693 -0.000523633 29 6 0.001702868 -0.002152957 0.001684230 30 1 0.003376631 0.003496734 0.002479749 31 1 0.000146862 -0.000046924 -0.000042226 32 1 0.000107080 -0.000204003 0.000073039 33 1 0.000172113 -0.000060347 0.000141341 34 1 -0.001818476 -0.001199007 -0.000565602 35 6 0.006625404 -0.006836545 -0.002249265 36 1 0.001219404 0.000144787 0.000505689 37 1 -0.000986467 -0.000532311 -0.000995680 ------------------------------------------------------------------- Cartesian Forces: Max 0.015908291 RMS 0.002280188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012895651 RMS 0.002341247 Search for a local minimum. Step number 8 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.80D-03 DEPred=-2.16D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-01 DXNew= 4.0363D+00 2.0056D+00 Trust test= 1.29D+00 RLast= 6.69D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00771 0.00877 0.01373 0.01486 Eigenvalues --- 0.01587 0.01755 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01766 Eigenvalues --- 0.01771 0.01804 0.01861 0.02029 0.02086 Eigenvalues --- 0.03997 0.04344 0.05709 0.08365 0.09450 Eigenvalues --- 0.15676 0.15977 0.15996 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16031 0.16044 Eigenvalues --- 0.16121 0.16151 0.17532 0.20297 0.21992 Eigenvalues --- 0.21999 0.22002 0.22003 0.22014 0.22047 Eigenvalues --- 0.23358 0.23503 0.23598 0.23874 0.23992 Eigenvalues --- 0.24667 0.26089 0.26856 0.33222 0.34746 Eigenvalues --- 0.34807 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34819 0.34843 0.35002 0.35151 Eigenvalues --- 0.38098 0.38256 0.38311 0.38398 0.38605 Eigenvalues --- 0.39037 0.41652 0.41758 0.41785 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41792 0.41915 Eigenvalues --- 0.41983 0.42214 0.45614 0.54818 0.91865 RFO step: Lambda=-1.85512307D-03 EMin= 2.99059271D-03 Quartic linear search produced a step of 0.75601. Iteration 1 RMS(Cart)= 0.14456321 RMS(Int)= 0.00956686 Iteration 2 RMS(Cart)= 0.02883083 RMS(Int)= 0.00059541 Iteration 3 RMS(Cart)= 0.00059335 RMS(Int)= 0.00051190 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00051190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47477 -0.00366 -0.00668 0.00128 -0.00540 3.46937 R2 3.48593 -0.00148 0.00019 -0.00832 -0.00813 3.47780 R3 3.59623 -0.00643 -0.00180 -0.01093 -0.01272 3.58350 R4 3.14565 0.01018 0.00159 0.01011 0.01169 3.15734 R5 2.65650 -0.00058 -0.00658 0.00281 -0.00376 2.65273 R6 2.64918 -0.00121 0.00114 0.00005 0.00119 2.65037 R7 2.63407 -0.00001 -0.00167 0.00272 0.00105 2.63512 R8 2.05136 -0.00014 0.00018 0.00016 0.00034 2.05170 R9 2.64007 0.00058 -0.00125 0.00003 -0.00122 2.63885 R10 2.05373 -0.00003 -0.00048 0.00037 -0.00011 2.05362 R11 2.63544 0.00079 -0.00102 0.00248 0.00145 2.63689 R12 2.05411 -0.00003 -0.00009 0.00015 0.00006 2.05417 R13 2.64097 -0.00098 -0.00310 0.00098 -0.00212 2.63885 R14 2.05385 -0.00010 -0.00021 0.00002 -0.00018 2.05366 R15 2.04052 0.00510 0.00171 0.00195 0.00366 2.04418 R16 2.64863 -0.00023 -0.00004 0.00166 0.00162 2.65026 R17 2.65267 -0.00066 -0.00242 0.00034 -0.00207 2.65060 R18 2.64060 -0.00051 -0.00305 0.00237 -0.00069 2.63991 R19 2.05320 0.00003 -0.00045 0.00004 -0.00041 2.05279 R20 2.63593 -0.00020 -0.00150 0.00174 0.00023 2.63616 R21 2.05388 -0.00003 -0.00050 0.00023 -0.00027 2.05362 R22 2.64048 -0.00041 -0.00248 0.00106 -0.00143 2.63905 R23 2.05406 -0.00011 0.00001 -0.00016 -0.00015 2.05392 R24 2.63559 -0.00049 -0.00220 0.00214 -0.00005 2.63554 R25 2.05374 0.00000 -0.00042 0.00032 -0.00009 2.05364 R26 2.04936 0.00056 -0.00271 0.00256 -0.00015 2.04922 R27 2.65334 -0.00107 -0.00685 0.00411 -0.00270 2.65064 R28 2.65682 -0.00223 0.00266 -0.00190 0.00080 2.65762 R29 2.64045 -0.00126 -0.00326 0.00158 -0.00169 2.63876 R30 2.05652 -0.00013 -0.00195 0.00019 -0.00176 2.05476 R31 2.63240 0.00187 -0.00258 0.00292 0.00029 2.63269 R32 2.05470 -0.00008 -0.00036 0.00014 -0.00022 2.05448 R33 2.64200 -0.00042 0.00094 -0.00130 -0.00039 2.64160 R34 2.05446 -0.00013 -0.00019 0.00007 -0.00012 2.05434 R35 2.63471 0.00068 -0.00556 0.00621 0.00067 2.63538 R36 2.05481 -0.00013 -0.00008 -0.00020 -0.00028 2.05453 R37 2.04087 0.00508 0.00026 0.00181 0.00206 2.04293 R38 2.05168 -0.00013 0.00118 0.00099 0.00217 2.05385 R39 2.04792 0.00052 0.00252 0.00195 0.00447 2.05239 A1 1.85797 0.00203 -0.00233 0.00131 -0.00038 1.85758 A2 1.93348 -0.01290 -0.01774 -0.02381 -0.04169 1.89180 A3 1.90537 0.00493 -0.00081 -0.00100 -0.00224 1.90312 A4 1.73006 0.00483 0.02132 0.02013 0.04143 1.77149 A5 1.94631 -0.00437 0.01007 -0.01115 -0.00145 1.94486 A6 2.07426 0.00499 -0.00746 0.01468 0.00618 2.08043 A7 2.02605 0.00601 0.01284 0.00072 0.01352 2.03956 A8 2.18386 -0.00893 -0.01776 -0.00098 -0.01877 2.16508 A9 2.07298 0.00292 0.00472 0.00047 0.00517 2.07815 A10 2.10374 -0.00195 -0.00288 -0.00001 -0.00288 2.10086 A11 2.06947 0.00113 0.00088 0.00074 0.00161 2.07108 A12 2.10987 0.00082 0.00203 -0.00077 0.00126 2.11113 A13 2.09816 -0.00003 -0.00014 -0.00046 -0.00061 2.09755 A14 2.08949 -0.00015 0.00099 0.00017 0.00116 2.09065 A15 2.09553 0.00018 -0.00085 0.00031 -0.00054 2.09499 A16 2.08993 0.00054 0.00252 -0.00040 0.00212 2.09205 A17 2.09669 -0.00022 -0.00158 0.00019 -0.00138 2.09531 A18 2.09655 -0.00032 -0.00094 0.00020 -0.00073 2.09582 A19 2.09636 -0.00031 -0.00225 0.00139 -0.00086 2.09550 A20 2.09738 0.00036 -0.00159 -0.00009 -0.00168 2.09570 A21 2.08942 -0.00005 0.00386 -0.00132 0.00254 2.09197 A22 2.10517 -0.00116 -0.00193 -0.00103 -0.00294 2.10222 A23 2.10082 -0.00084 -0.00411 0.00003 -0.00410 2.09672 A24 2.07707 0.00200 0.00605 0.00110 0.00713 2.08420 A25 2.11751 -0.00094 -0.00873 0.00081 -0.00797 2.10954 A26 2.08537 0.00142 0.00860 0.00067 0.00922 2.09459 A27 2.07900 -0.00045 -0.00015 -0.00045 -0.00063 2.07837 A28 2.10240 0.00011 0.00098 -0.00094 0.00002 2.10241 A29 2.09413 0.00004 -0.00083 0.00023 -0.00063 2.09351 A30 2.08626 -0.00014 -0.00035 0.00108 0.00071 2.08697 A31 2.09506 0.00031 -0.00151 0.00158 0.00006 2.09511 A32 2.09214 -0.00043 0.00184 -0.00164 0.00020 2.09234 A33 2.09596 0.00012 -0.00034 0.00008 -0.00025 2.09571 A34 2.09214 -0.00053 0.00085 -0.00134 -0.00051 2.09163 A35 2.09564 0.00031 -0.00044 0.00099 0.00056 2.09620 A36 2.09539 0.00022 -0.00042 0.00037 -0.00005 2.09534 A37 2.09749 0.00015 0.00067 -0.00004 0.00062 2.09811 A38 2.09338 0.00026 -0.00124 0.00123 -0.00001 2.09337 A39 2.09231 -0.00042 0.00057 -0.00119 -0.00062 2.09169 A40 2.10026 0.00040 -0.00083 0.00121 0.00035 2.10061 A41 2.09263 0.00030 0.00072 -0.00018 0.00049 2.09312 A42 2.09029 -0.00071 0.00022 -0.00104 -0.00086 2.08943 A43 1.97660 0.00786 0.02107 0.00609 0.02684 2.00345 A44 2.24197 -0.01080 -0.02653 -0.00267 -0.02940 2.21257 A45 2.05971 0.00300 0.00302 -0.00001 0.00286 2.06257 A46 2.11704 -0.00165 -0.00159 0.00082 -0.00091 2.11613 A47 2.04987 0.00302 -0.00275 0.01250 0.00957 2.05945 A48 2.11549 -0.00136 0.00378 -0.01304 -0.00944 2.10604 A49 2.09269 0.00001 -0.00002 -0.00046 -0.00056 2.09213 A50 2.09355 -0.00022 -0.00073 0.00088 0.00016 2.09371 A51 2.09684 0.00020 0.00067 -0.00026 0.00041 2.09725 A52 2.08749 0.00035 0.00230 -0.00075 0.00147 2.08895 A53 2.10122 -0.00036 -0.00033 -0.00100 -0.00130 2.09991 A54 2.09443 0.00001 -0.00201 0.00181 -0.00018 2.09425 A55 2.10048 -0.00054 -0.00264 0.00180 -0.00085 2.09963 A56 2.09488 0.00033 -0.00127 -0.00158 -0.00285 2.09203 A57 2.08782 0.00021 0.00391 -0.00022 0.00369 2.09151 A58 2.10888 -0.00118 -0.00096 -0.00126 -0.00223 2.10665 A59 2.11115 -0.00135 -0.00331 -0.00295 -0.00636 2.10479 A60 2.06310 0.00253 0.00461 0.00413 0.00864 2.07174 A61 2.05971 0.00072 -0.00466 0.00105 -0.00722 2.05249 A62 2.09221 -0.00036 -0.00578 -0.00954 -0.01891 2.07330 A63 2.03850 -0.00033 -0.02248 -0.00337 -0.03013 2.00837 D1 -1.39656 0.00051 -0.00898 -0.00378 -0.01274 -1.40929 D2 1.71817 0.00075 -0.02196 0.00554 -0.01634 1.70183 D3 3.02271 -0.00057 -0.02494 -0.01749 -0.04227 2.98044 D4 -0.14575 -0.00033 -0.03792 -0.00817 -0.04588 -0.19163 D5 0.70655 -0.00082 0.00123 -0.01687 -0.01591 0.69064 D6 -2.46191 -0.00058 -0.01175 -0.00755 -0.01951 -2.48142 D7 -0.52869 0.00590 -0.00699 0.04300 0.03591 -0.49278 D8 2.66843 0.00539 -0.00059 0.02123 0.02054 2.68897 D9 1.47789 -0.00557 -0.01848 0.02554 0.00695 1.48483 D10 -1.60818 -0.00609 -0.01208 0.00378 -0.00842 -1.61660 D11 -2.60522 0.00111 -0.01017 0.04961 0.03966 -2.56556 D12 0.59189 0.00060 -0.00377 0.02785 0.02429 0.61619 D13 -1.99214 0.00091 0.18031 0.06639 0.24624 -1.74590 D14 1.25908 -0.00016 0.21437 0.02829 0.24213 1.50121 D15 2.34363 0.00053 0.17822 0.06312 0.24186 2.58549 D16 -0.68834 -0.00054 0.21228 0.02502 0.23775 -0.45058 D17 0.23469 -0.00013 0.15383 0.05468 0.20854 0.44324 D18 -2.79727 -0.00120 0.18789 0.01658 0.20443 -2.59284 D19 0.86763 -0.00490 0.03235 -0.00971 0.02178 0.88941 D20 -2.73740 -0.00490 -0.06342 -0.03835 -0.10128 -2.83868 D21 2.91571 -0.00193 0.03495 -0.01536 0.01906 2.93477 D22 -0.68932 -0.00194 -0.06082 -0.04401 -0.10400 -0.79332 D23 -1.37230 0.00448 0.06597 0.01267 0.07800 -1.29430 D24 1.30586 0.00447 -0.02980 -0.01597 -0.04506 1.26080 D25 3.11009 0.00006 -0.00756 0.00674 -0.00101 3.10907 D26 -0.04713 -0.00004 -0.00568 0.00367 -0.00218 -0.04931 D27 -0.00643 0.00004 0.00468 -0.00193 0.00280 -0.00363 D28 3.11953 -0.00006 0.00657 -0.00501 0.00164 3.12117 D29 -3.10584 -0.00035 0.00923 -0.00505 0.00401 -3.10182 D30 0.05297 -0.00043 0.00816 -0.01197 -0.00390 0.04906 D31 0.00822 -0.00007 -0.00404 0.00450 0.00044 0.00866 D32 -3.11616 -0.00015 -0.00510 -0.00242 -0.00748 -3.12364 D33 -0.00084 0.00003 -0.00254 -0.00132 -0.00389 -0.00473 D34 3.13733 0.00002 -0.00399 0.00289 -0.00110 3.13623 D35 -3.12644 0.00013 -0.00446 0.00181 -0.00270 -3.12914 D36 0.01173 0.00012 -0.00590 0.00602 0.00009 0.01182 D37 0.00642 -0.00007 -0.00034 0.00202 0.00170 0.00812 D38 -3.14069 -0.00003 0.00115 0.00159 0.00276 -3.13793 D39 -3.13173 -0.00007 0.00111 -0.00220 -0.00111 -3.13284 D40 0.00434 -0.00003 0.00260 -0.00264 -0.00005 0.00429 D41 -0.00464 0.00004 0.00099 0.00053 0.00155 -0.00310 D42 3.12990 0.00003 0.00295 -0.00068 0.00226 3.13216 D43 -3.14072 -0.00000 -0.00050 0.00097 0.00049 -3.14023 D44 -0.00617 -0.00001 0.00146 -0.00025 0.00121 -0.00497 D45 -0.00275 0.00004 0.00127 -0.00384 -0.00260 -0.00535 D46 3.12187 0.00009 0.00222 0.00297 0.00515 3.12702 D47 -3.13732 0.00005 -0.00065 -0.00263 -0.00330 -3.14062 D48 -0.01271 0.00010 0.00029 0.00418 0.00446 -0.00825 D49 -3.08245 -0.00054 0.01398 -0.02007 -0.00605 -3.08850 D50 0.08932 -0.00073 0.02399 -0.03418 -0.01017 0.07915 D51 0.00382 0.00003 0.00783 0.00165 0.00948 0.01330 D52 -3.10760 -0.00016 0.01784 -0.01246 0.00537 -3.10223 D53 3.08079 0.00051 -0.01274 0.01941 0.00670 3.08750 D54 -0.05831 0.00032 -0.02488 0.02207 -0.00279 -0.06110 D55 -0.00651 0.00002 -0.00624 -0.00191 -0.00815 -0.01466 D56 3.13757 -0.00017 -0.01838 0.00075 -0.01764 3.11993 D57 0.00255 -0.00006 -0.00162 -0.00275 -0.00437 -0.00181 D58 -3.13112 -0.00009 -0.00051 -0.00456 -0.00507 -3.13619 D59 3.11410 0.00013 -0.01159 0.01129 -0.00029 3.11381 D60 -0.01957 0.00010 -0.01048 0.00948 -0.00099 -0.02056 D61 -0.00627 0.00003 -0.00627 0.00407 -0.00220 -0.00847 D62 -3.14128 -0.00000 -0.00243 0.00017 -0.00225 3.13965 D63 3.12739 0.00006 -0.00738 0.00587 -0.00150 3.12589 D64 -0.00763 0.00003 -0.00353 0.00198 -0.00155 -0.00918 D65 0.00358 0.00002 0.00787 -0.00434 0.00354 0.00712 D66 -3.13443 0.00000 0.00919 -0.00398 0.00521 -3.12922 D67 3.13860 0.00006 0.00402 -0.00044 0.00359 -3.14100 D68 0.00058 0.00004 0.00534 -0.00008 0.00526 0.00585 D69 0.00285 -0.00005 -0.00158 0.00326 0.00170 0.00455 D70 -3.14123 0.00014 0.01055 0.00061 0.01117 -3.13006 D71 3.14086 -0.00003 -0.00290 0.00292 0.00003 3.14089 D72 -0.00321 0.00016 0.00923 0.00026 0.00950 0.00629 D73 -3.05601 0.00004 0.00887 -0.01948 -0.01001 -3.06602 D74 0.04366 0.00033 -0.01587 -0.01240 -0.02781 0.01585 D75 -0.01161 -0.00000 -0.02264 0.01406 -0.00867 -0.02028 D76 3.08806 0.00029 -0.04738 0.02114 -0.02647 3.06159 D77 3.03034 0.00128 -0.03139 0.03358 0.00262 3.03295 D78 -0.10000 0.00124 -0.04913 0.04219 -0.00653 -0.10653 D79 0.00286 -0.00004 0.00359 -0.00639 -0.00281 0.00005 D80 -3.12749 -0.00007 -0.01415 0.00222 -0.01195 -3.13944 D81 0.01236 0.00002 0.02790 -0.01473 0.01325 0.02561 D82 3.13866 0.00015 0.01679 -0.00301 0.01377 -3.13075 D83 -3.08574 -0.00039 0.05360 -0.02270 0.03106 -3.05468 D84 0.04057 -0.00025 0.04249 -0.01098 0.03158 0.07215 D85 -0.00408 -0.00002 -0.01351 0.00737 -0.00621 -0.01029 D86 3.12608 0.00006 -0.02139 0.01371 -0.00774 3.11834 D87 -3.13035 -0.00015 -0.00238 -0.00438 -0.00673 -3.13708 D88 -0.00019 -0.00007 -0.01026 0.00196 -0.00826 -0.00845 D89 -0.00455 -0.00003 -0.00524 0.00015 -0.00513 -0.00968 D90 3.13381 0.00000 -0.00849 0.00118 -0.00724 3.12657 D91 -3.13476 -0.00011 0.00262 -0.00614 -0.00360 -3.13835 D92 0.00360 -0.00007 -0.00064 -0.00512 -0.00570 -0.00211 D93 0.00514 0.00006 0.01020 -0.00057 0.00970 0.01484 D94 3.13579 0.00007 0.02732 -0.00899 0.01858 -3.12882 D95 -3.13322 0.00003 0.01344 -0.00159 0.01182 -3.12141 D96 -0.00258 0.00004 0.03056 -0.01001 0.02070 0.01812 Item Value Threshold Converged? Maximum Force 0.012896 0.000450 NO RMS Force 0.002341 0.000300 NO Maximum Displacement 1.000078 0.001800 NO RMS Displacement 0.165334 0.001200 NO Predicted change in Energy=-1.539903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.091032 -0.063153 -0.078117 2 6 0 0.142828 -0.219658 1.750376 3 6 0 1.383488 -0.538111 2.324751 4 6 0 1.514793 -0.636715 3.709497 5 6 0 0.412271 -0.413426 4.536883 6 6 0 -0.826038 -0.100358 3.975035 7 6 0 -0.961526 -0.006911 2.588348 8 1 0 -1.929347 0.223029 2.163386 9 1 0 -1.688327 0.065446 4.615346 10 1 0 0.517783 -0.487493 5.616234 11 1 0 2.478574 -0.888715 4.143779 12 1 0 2.229484 -0.720371 1.669127 13 6 0 0.726611 1.617779 -0.474950 14 6 0 0.585129 2.674241 0.436508 15 6 0 1.013727 3.960909 0.101328 16 6 0 1.589181 4.202456 -1.146275 17 6 0 1.744784 3.153216 -2.054662 18 6 0 1.319103 1.867560 -1.721529 19 1 0 1.453637 1.056645 -2.428804 20 1 0 2.203383 3.337257 -3.022559 21 1 0 1.921342 5.203492 -1.408796 22 1 0 0.904165 4.771607 0.816688 23 1 0 0.161877 2.489234 1.419694 24 6 0 -1.721881 0.081671 -0.615108 25 6 0 -2.288815 -1.106784 -1.098440 26 6 0 -3.586503 -1.133171 -1.613377 27 6 0 -4.330228 0.042927 -1.680907 28 6 0 -3.775254 1.240430 -1.220420 29 6 0 -2.487805 1.259104 -0.684705 30 1 0 -2.088563 2.197275 -0.325321 31 1 0 -4.347797 2.162435 -1.284652 32 1 0 -5.333123 0.034664 -2.100358 33 1 0 -4.008963 -2.068077 -1.973169 34 1 0 -1.667891 -1.999262 -1.113570 35 6 0 1.048882 -1.253401 -0.754423 36 1 0 0.886872 -2.276874 -0.426560 37 1 0 1.365365 -1.145810 -1.787778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.835910 0.000000 3 C 2.769441 1.403765 0.000000 4 C 4.086819 2.427835 1.394448 0.000000 5 C 4.639409 2.806202 2.419160 1.396417 0.000000 6 C 4.155773 2.429412 2.792324 2.416129 1.395383 7 C 2.867242 1.402518 2.418832 2.790303 2.418546 8 H 3.031199 2.158810 3.402977 3.871915 3.394369 9 H 5.021081 3.412105 3.879066 3.401996 2.155919 10 H 5.726064 3.893223 3.403801 2.156836 1.087021 11 H 4.919992 3.410532 2.151976 1.086728 2.156394 12 H 2.838623 2.147429 1.085712 2.163536 3.408886 13 C 1.840372 2.944326 3.594117 4.818046 5.416925 14 C 2.828833 3.208821 3.810780 4.747543 5.135820 15 C 4.132389 4.577660 5.032049 5.865842 6.258650 16 C 4.645517 5.480659 5.879057 6.855774 7.415509 17 C 4.121487 5.331122 5.738963 6.902319 7.612161 18 C 2.817199 4.218320 4.707842 5.983789 6.722571 19 H 2.938769 4.562095 5.014424 6.367884 7.194883 20 H 4.969362 6.299083 6.654655 7.847751 8.626754 21 H 5.732215 6.523345 6.869837 7.776260 8.317341 22 H 4.983650 5.134602 5.540498 6.163697 6.400498 23 H 2.960260 2.729068 3.387666 4.104283 4.266732 24 C 1.896309 3.027119 4.320905 5.449252 5.598458 25 C 2.791755 3.849108 5.052468 6.148549 6.287566 26 C 4.126285 5.104630 6.368969 7.389363 7.371155 27 C 4.704012 5.643658 7.002103 7.980141 7.833293 28 C 4.237022 5.129216 6.507232 7.470767 7.308704 29 C 2.960863 3.877704 5.222425 6.238905 6.202643 30 H 3.149805 3.889625 5.153674 6.106999 6.058957 31 H 5.110007 5.920428 7.291664 8.194311 7.948810 32 H 5.789687 6.699169 8.063654 9.005505 8.789955 33 H 4.941751 5.875270 7.063387 8.053159 8.041515 34 H 2.813270 3.827255 4.823684 5.937002 6.226522 35 C 1.670795 2.857197 3.178823 4.530337 5.395253 36 H 2.378095 3.086225 3.292360 4.493481 5.322917 37 H 2.391445 3.856279 4.157225 5.522820 6.437866 6 7 8 9 10 6 C 0.000000 7 C 1.396421 0.000000 8 H 2.145681 1.081731 0.000000 9 H 1.086752 2.154576 2.468811 0.000000 10 H 2.156214 3.404028 4.291322 2.484842 0.000000 11 H 3.401535 3.877013 4.958599 4.300681 2.484714 12 H 3.877866 3.396548 4.293038 4.964570 4.308573 13 C 5.016481 3.856581 3.995029 5.844037 6.448123 14 C 4.712852 3.769766 3.913201 5.425596 6.068827 15 C 5.906288 5.082370 5.185124 6.546150 7.102705 16 C 7.111633 6.178372 6.258573 7.813653 8.299099 17 C 7.317932 6.234425 6.314837 8.112310 8.579216 18 C 6.397279 5.223978 5.324422 7.242115 7.747977 19 H 6.895269 5.668860 5.764347 7.776532 8.245169 20 H 8.364265 7.258263 7.326111 9.175388 9.596807 21 H 8.041428 7.171916 7.238321 8.701695 9.149225 22 H 6.058449 5.427137 5.525572 6.580179 7.130432 23 H 3.769846 2.976328 3.172063 4.417034 5.157375 24 C 4.680287 3.293647 2.789812 5.230586 6.646025 25 C 5.375199 4.069867 3.540781 5.863621 7.303927 26 C 6.318008 5.080694 4.341587 6.620932 8.338425 27 C 6.655040 5.438490 4.535995 6.828100 8.776834 28 C 6.122773 4.896901 3.986555 6.308091 8.255648 29 C 5.130574 3.826904 3.081712 5.491313 7.196248 30 H 5.036482 3.823364 3.180669 5.395838 7.021616 31 H 6.722153 5.583280 4.636719 6.802949 8.849758 32 H 7.565874 6.410659 5.459000 7.641083 9.698017 33 H 7.027379 5.860265 5.165758 7.303821 8.977121 34 H 5.496222 4.262934 3.968044 6.089656 7.235528 35 C 5.216571 4.095069 4.423042 6.169772 6.438474 36 H 5.200512 4.202258 4.570386 6.126902 6.312960 37 H 6.253418 5.085468 5.323584 7.196677 7.481388 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 C 5.539363 3.510362 0.000000 14 C 5.479384 3.968204 1.402456 0.000000 15 C 6.481207 5.084333 2.429978 1.396981 0.000000 16 C 7.395655 5.707075 2.806290 2.418422 1.394993 17 C 7.436151 5.395018 2.426878 2.789291 2.415597 18 C 6.583560 4.361505 1.402639 2.417969 2.792521 19 H 6.930640 4.533516 2.158931 3.403076 3.876834 20 H 8.324121 6.202979 3.409952 3.876013 3.400426 21 H 8.261754 6.682867 3.893172 3.404074 2.155980 22 H 6.751855 5.713576 3.412695 2.155289 1.086727 23 H 4.919174 3.826066 2.160564 1.086290 2.151642 24 C 6.421252 4.634036 2.893854 3.626239 4.800555 25 C 7.089176 5.312605 4.111542 4.991169 6.166664 26 C 8.365989 6.691110 5.240868 6.008405 7.074743 27 C 9.008591 7.405078 5.431953 5.963890 6.861836 28 C 8.509892 6.946302 4.578746 4.879976 5.664130 29 C 7.252055 5.631311 3.241160 3.564078 4.492029 30 H 7.096120 5.579965 2.878091 2.820728 3.593972 31 H 9.239953 7.765051 5.167387 5.249581 5.822490 32 H 10.043131 8.483638 6.470594 6.959077 7.781088 33 H 8.994225 7.348528 6.185132 7.028641 8.116626 34 H 6.787209 4.956662 4.384571 5.414838 6.647608 35 C 5.115604 2.748006 2.902694 4.130345 5.284181 36 H 5.034729 2.935509 3.898249 5.034826 6.261365 37 H 6.040588 3.588578 3.125531 4.488764 5.456276 16 17 18 19 20 16 C 0.000000 17 C 1.396526 0.000000 18 C 2.419835 1.394666 0.000000 19 H 3.399909 2.149502 1.084398 0.000000 20 H 2.155517 1.086742 2.152822 2.473026 0.000000 21 H 1.086886 2.156838 3.404253 4.295987 2.483266 22 H 2.155552 3.401542 3.879203 4.963475 4.299436 23 H 3.399489 3.875258 3.404839 4.304868 4.961905 24 C 5.312829 4.850204 3.696100 3.784704 5.639359 25 C 6.574890 5.944063 4.717206 4.522857 6.605421 26 C 7.448141 6.854960 5.751614 5.555468 7.449383 27 C 7.254441 6.835156 5.936824 5.919465 7.439134 28 C 6.128316 5.901316 5.157216 5.369848 6.586994 29 C 5.049573 4.835210 3.992214 4.314838 5.638397 30 H 4.268550 4.312655 3.697336 4.274675 5.195714 31 H 6.279215 6.220459 5.691359 6.015687 6.878843 32 H 8.136281 7.734612 6.910509 6.871130 8.279885 33 H 8.446452 7.770080 6.628789 6.309635 8.301331 34 H 7.005062 6.251403 4.923826 4.562055 6.863632 35 C 5.496530 4.646845 3.278522 2.881612 5.248948 36 H 6.556901 5.733464 4.363496 3.929701 6.323835 37 H 5.391249 4.323980 3.014453 2.295542 4.724918 21 22 23 24 25 21 H 0.000000 22 H 2.484744 0.000000 23 H 4.296890 2.474638 0.000000 24 C 6.335303 5.562523 3.672237 0.000000 25 C 7.592188 6.958328 5.027747 1.402658 0.000000 26 C 8.398304 7.806262 6.030895 2.439098 1.396371 27 C 8.110955 7.483132 5.981400 2.817960 2.414222 28 C 6.942085 6.206125 4.902113 2.434228 2.780970 29 C 5.960124 5.108554 3.600351 1.406354 2.410020 30 H 5.127435 4.109476 2.862655 2.166613 3.399208 31 H 6.968898 6.229488 5.268533 3.416621 3.868058 32 H 8.934333 8.357724 6.972138 3.905028 3.402139 33 H 9.400146 8.871494 7.048156 3.420013 2.155955 34 H 8.052913 7.495735 5.469193 2.140481 1.087332 35 C 6.548347 6.228166 4.418244 3.078791 3.358581 36 H 7.615168 7.157308 5.162369 3.521914 3.450438 37 H 6.384855 6.481649 4.994978 3.523202 3.718836 26 27 28 29 30 26 C 0.000000 27 C 1.393160 0.000000 28 C 2.413302 1.397876 0.000000 29 C 2.791514 2.421988 1.394584 0.000000 30 H 3.872310 3.391738 2.135809 1.081072 0.000000 31 H 3.398330 2.156302 1.087209 2.153024 2.454724 32 H 2.156773 1.087109 2.157572 3.405754 4.284252 33 H 1.087185 2.155218 3.401098 3.878684 4.959492 34 H 2.163560 3.403005 3.866264 3.387201 4.290596 35 C 4.715830 5.610139 5.450563 4.338858 4.683465 36 H 4.767356 5.845767 5.893816 4.894714 5.374148 37 H 4.954955 5.819304 5.695788 4.674109 5.024401 31 32 33 34 35 31 H 0.000000 32 H 2.482670 0.000000 33 H 4.299545 2.488191 0.000000 34 H 4.952866 4.306335 2.494847 0.000000 35 C 6.408839 6.648356 5.266007 2.840097 0.000000 36 H 6.917048 6.843475 5.138560 2.660051 1.086848 37 H 6.621015 6.808889 5.456038 3.222356 1.086075 36 37 36 H 0.000000 37 H 1.833351 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.065147 -0.088162 0.948396 2 6 0 -1.619429 -0.749913 0.229468 3 6 0 -2.819765 -0.352744 0.839392 4 6 0 -4.045016 -0.780590 0.329302 5 6 0 -4.087246 -1.604268 -0.797531 6 6 0 -2.899238 -2.007666 -1.408271 7 6 0 -1.670770 -1.585470 -0.895816 8 1 0 -0.755892 -1.915502 -1.369332 9 1 0 -2.927859 -2.655802 -2.280126 10 1 0 -5.043650 -1.933779 -1.195437 11 1 0 -4.968290 -0.471431 0.811965 12 1 0 -2.771752 0.278385 1.721516 13 6 0 0.135741 1.613594 0.277098 14 6 0 -0.394640 1.960870 -0.973893 15 6 0 -0.183040 3.236134 -1.503502 16 6 0 0.558290 4.175755 -0.786878 17 6 0 1.079316 3.841619 0.464989 18 6 0 0.867924 2.569598 0.996374 19 1 0 1.267018 2.322261 1.973855 20 1 0 1.647281 4.576121 1.029728 21 1 0 0.725068 5.167644 -1.198777 22 1 0 -0.602604 3.496867 -2.471469 23 1 0 -0.994833 1.243641 -1.526503 24 6 0 1.397111 -0.987421 0.142717 25 6 0 1.948623 -2.021400 0.913541 26 6 0 3.085325 -2.713208 0.490266 27 6 0 3.709119 -2.358178 -0.703773 28 6 0 3.184223 -1.318335 -1.476603 29 6 0 2.035043 -0.645153 -1.062990 30 1 0 1.644580 0.146968 -1.686527 31 1 0 3.676742 -1.029596 -2.401848 32 1 0 4.606909 -2.877537 -1.029420 33 1 0 3.489380 -3.517946 1.099452 34 1 0 1.498658 -2.232953 1.880530 35 6 0 -0.196940 -0.075823 2.613940 36 1 0 -0.514442 -0.994231 3.100722 37 1 0 0.493113 0.534907 3.188741 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3393855 0.3013230 0.2037747 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1557.2730593188 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.83D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999727 -0.005952 0.006161 -0.021744 Ang= -2.68 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.54715616 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0080 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 15 -0.004854954 0.009057929 -0.002365367 2 6 -0.004111046 -0.000340382 0.000588447 3 6 0.001080857 -0.000717658 -0.000036618 4 6 -0.000198315 0.000089803 -0.000098043 5 6 -0.000032513 -0.000148672 0.000233009 6 6 0.000248883 -0.000173993 0.000021852 7 6 0.001290433 -0.000064158 -0.000431866 8 1 -0.002753974 0.000916173 -0.002059507 9 1 -0.000198927 -0.000049394 -0.000264059 10 1 -0.000117479 -0.000006104 -0.000010772 11 1 0.000133632 0.000091045 -0.000179724 12 1 -0.000121268 -0.000118676 0.000108557 13 6 -0.001162901 -0.000896154 -0.000053392 14 6 0.000967106 -0.000046765 0.000150923 15 6 0.000434869 -0.000432114 -0.000400810 16 6 -0.000064925 0.000530304 0.000183398 17 6 0.000386634 -0.000465442 0.000123649 18 6 -0.000335868 0.000825239 0.000596092 19 1 -0.000093520 -0.000317659 -0.000829468 20 1 -0.000084516 -0.000316080 -0.000124898 21 1 0.000032809 -0.000072876 0.000042597 22 1 -0.000112129 -0.000149939 0.000237295 23 1 -0.000779406 0.000340312 -0.000337974 24 6 -0.000367578 -0.001484365 0.004098745 25 6 0.001446491 0.000778683 -0.000992891 26 6 0.001731049 -0.001768115 0.000604569 27 6 -0.000653289 0.002532596 0.000430324 28 6 -0.001696666 -0.001410716 -0.000678280 29 6 0.001358533 -0.002480417 0.002209034 30 1 0.002875843 0.003031085 0.000788586 31 1 0.000193822 0.000133229 0.000378551 32 1 0.000046018 -0.000167990 0.000127086 33 1 0.000340806 0.000026737 -0.000297359 34 1 -0.001363073 -0.001577511 0.000634080 35 6 0.006162647 -0.006083275 -0.003768806 36 1 0.000924319 0.000470069 0.001601677 37 1 -0.000552407 0.000465250 -0.000228636 ------------------------------------------------------------------- Cartesian Forces: Max 0.009057929 RMS 0.001708009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009466091 RMS 0.001704534 Search for a local minimum. Step number 9 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.17D-03 DEPred=-1.54D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 4.0363D+00 1.8331D+00 Trust test= 1.41D+00 RLast= 6.11D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00757 0.00873 0.01372 0.01483 Eigenvalues --- 0.01586 0.01754 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01767 0.01771 Eigenvalues --- 0.01780 0.01826 0.01860 0.02053 0.02081 Eigenvalues --- 0.03816 0.04387 0.06069 0.08274 0.09255 Eigenvalues --- 0.15686 0.15992 0.15993 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16015 0.16027 0.16042 Eigenvalues --- 0.16057 0.16201 0.18136 0.19411 0.21993 Eigenvalues --- 0.21999 0.22002 0.22005 0.22014 0.22047 Eigenvalues --- 0.23107 0.23509 0.23548 0.23865 0.24059 Eigenvalues --- 0.24515 0.26182 0.27477 0.33175 0.34746 Eigenvalues --- 0.34805 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34822 0.34838 0.35001 0.35188 Eigenvalues --- 0.38100 0.38264 0.38307 0.38388 0.38614 Eigenvalues --- 0.39031 0.41680 0.41728 0.41785 0.41788 Eigenvalues --- 0.41789 0.41790 0.41790 0.41844 0.41888 Eigenvalues --- 0.41956 0.42189 0.45260 0.54267 0.65299 RFO step: Lambda=-1.29223853D-03 EMin= 2.61961626D-03 Quartic linear search produced a step of 0.80652. Iteration 1 RMS(Cart)= 0.14515668 RMS(Int)= 0.00674974 Iteration 2 RMS(Cart)= 0.01376897 RMS(Int)= 0.00049320 Iteration 3 RMS(Cart)= 0.00012529 RMS(Int)= 0.00049083 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00049083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46937 -0.00221 -0.00436 0.00150 -0.00286 3.46651 R2 3.47780 -0.00111 -0.00656 -0.00423 -0.01079 3.46701 R3 3.58350 -0.00599 -0.01026 -0.01467 -0.02493 3.55858 R4 3.15734 0.00838 0.00943 0.01260 0.02203 3.17937 R5 2.65273 0.00035 -0.00304 0.00170 -0.00134 2.65139 R6 2.65037 -0.00098 0.00096 -0.00109 -0.00013 2.65024 R7 2.63512 -0.00002 0.00085 -0.00068 0.00017 2.63529 R8 2.05170 -0.00014 0.00027 -0.00029 -0.00002 2.05168 R9 2.63885 0.00078 -0.00099 0.00028 -0.00070 2.63814 R10 2.05362 0.00003 -0.00009 0.00006 -0.00004 2.05358 R11 2.63689 0.00050 0.00117 -0.00078 0.00040 2.63729 R12 2.05417 -0.00002 0.00005 -0.00011 -0.00006 2.05411 R13 2.63885 -0.00028 -0.00171 -0.00009 -0.00180 2.63706 R14 2.05366 -0.00000 -0.00015 0.00011 -0.00004 2.05362 R15 2.04418 0.00347 0.00295 0.00117 0.00412 2.04830 R16 2.65026 -0.00023 0.00131 -0.00130 0.00002 2.65027 R17 2.65060 0.00004 -0.00167 0.00114 -0.00052 2.65008 R18 2.63991 -0.00020 -0.00055 -0.00062 -0.00117 2.63874 R19 2.05279 -0.00006 -0.00033 -0.00005 -0.00038 2.05241 R20 2.63616 -0.00006 0.00018 -0.00068 -0.00051 2.63565 R21 2.05362 0.00006 -0.00022 0.00018 -0.00004 2.05358 R22 2.63905 0.00023 -0.00115 0.00070 -0.00046 2.63859 R23 2.05392 -0.00007 -0.00012 -0.00021 -0.00033 2.05359 R24 2.63554 -0.00047 -0.00004 -0.00143 -0.00148 2.63406 R25 2.05364 0.00002 -0.00008 -0.00003 -0.00010 2.05354 R26 2.04922 0.00077 -0.00012 0.00123 0.00111 2.05033 R27 2.65064 -0.00008 -0.00218 0.00188 -0.00029 2.65035 R28 2.65762 -0.00233 0.00065 -0.00473 -0.00407 2.65355 R29 2.63876 -0.00104 -0.00136 -0.00254 -0.00390 2.63486 R30 2.05476 0.00051 -0.00142 0.00156 0.00014 2.05490 R31 2.63269 0.00238 0.00024 0.00418 0.00441 2.63710 R32 2.05448 -0.00006 -0.00018 -0.00023 -0.00041 2.05407 R33 2.64160 -0.00057 -0.00032 -0.00332 -0.00365 2.63795 R34 2.05434 -0.00009 -0.00010 -0.00023 -0.00033 2.05400 R35 2.63538 0.00087 0.00054 0.00178 0.00231 2.63769 R36 2.05453 -0.00001 -0.00023 0.00015 -0.00008 2.05444 R37 2.04293 0.00395 0.00166 0.00305 0.00472 2.04765 R38 2.05385 -0.00010 0.00175 0.00025 0.00200 2.05585 R39 2.05239 0.00010 0.00360 -0.00005 0.00356 2.05594 A1 1.85758 0.00317 -0.00031 0.00822 0.00861 1.86620 A2 1.89180 -0.00947 -0.03362 -0.02051 -0.05392 1.83788 A3 1.90312 0.00268 -0.00181 0.00049 -0.00123 1.90189 A4 1.77149 0.00155 0.03341 -0.00831 0.02488 1.79638 A5 1.94486 -0.00367 -0.00117 -0.01001 -0.01204 1.93281 A6 2.08043 0.00542 0.00498 0.02810 0.03218 2.11261 A7 2.03956 0.00384 0.01090 -0.00115 0.00975 2.04931 A8 2.16508 -0.00559 -0.01514 0.00198 -0.01316 2.15193 A9 2.07815 0.00176 0.00417 -0.00076 0.00341 2.08155 A10 2.10086 -0.00127 -0.00233 0.00003 -0.00230 2.09856 A11 2.07108 0.00068 0.00130 -0.00067 0.00063 2.07171 A12 2.11113 0.00060 0.00102 0.00065 0.00167 2.11279 A13 2.09755 0.00005 -0.00049 0.00051 0.00001 2.09756 A14 2.09065 -0.00024 0.00093 -0.00140 -0.00046 2.09018 A15 2.09499 0.00019 -0.00044 0.00089 0.00045 2.09544 A16 2.09205 0.00022 0.00171 -0.00085 0.00085 2.09290 A17 2.09531 0.00000 -0.00111 0.00134 0.00023 2.09554 A18 2.09582 -0.00023 -0.00059 -0.00048 -0.00108 2.09474 A19 2.09550 -0.00011 -0.00069 0.00077 0.00008 2.09558 A20 2.09570 0.00038 -0.00136 0.00132 -0.00003 2.09567 A21 2.09197 -0.00027 0.00205 -0.00209 -0.00004 2.09193 A22 2.10222 -0.00065 -0.00237 0.00037 -0.00201 2.10021 A23 2.09672 -0.00046 -0.00331 0.00128 -0.00204 2.09469 A24 2.08420 0.00111 0.00575 -0.00170 0.00405 2.08825 A25 2.10954 0.00093 -0.00643 0.00518 -0.00136 2.10818 A26 2.09459 -0.00068 0.00744 -0.00471 0.00261 2.09720 A27 2.07837 -0.00024 -0.00050 -0.00014 -0.00071 2.07766 A28 2.10241 -0.00003 0.00001 -0.00049 -0.00047 2.10195 A29 2.09351 0.00018 -0.00051 0.00049 -0.00004 2.09347 A30 2.08697 -0.00015 0.00057 0.00008 0.00063 2.08761 A31 2.09511 0.00032 0.00004 0.00110 0.00114 2.09625 A32 2.09234 -0.00047 0.00016 -0.00205 -0.00189 2.09046 A33 2.09571 0.00014 -0.00020 0.00095 0.00075 2.09646 A34 2.09163 -0.00035 -0.00041 -0.00038 -0.00080 2.09083 A35 2.09620 0.00017 0.00045 -0.00008 0.00037 2.09657 A36 2.09534 0.00018 -0.00004 0.00047 0.00044 2.09578 A37 2.09811 -0.00003 0.00050 -0.00064 -0.00013 2.09798 A38 2.09337 0.00037 -0.00001 0.00201 0.00200 2.09537 A39 2.09169 -0.00034 -0.00050 -0.00136 -0.00186 2.08983 A40 2.10061 0.00033 0.00028 0.00077 0.00106 2.10167 A41 2.09312 0.00014 0.00040 0.00064 0.00101 2.09413 A42 2.08943 -0.00047 -0.00069 -0.00141 -0.00214 2.08729 A43 2.00345 0.00374 0.02165 -0.00322 0.01839 2.02184 A44 2.21257 -0.00628 -0.02371 0.00180 -0.02199 2.19058 A45 2.06257 0.00260 0.00230 0.00282 0.00511 2.06768 A46 2.11613 -0.00159 -0.00074 -0.00246 -0.00324 2.11289 A47 2.05945 0.00242 0.00772 0.00904 0.01669 2.07613 A48 2.10604 -0.00080 -0.00762 -0.00512 -0.01281 2.09324 A49 2.09213 0.00002 -0.00045 0.00056 0.00011 2.09223 A50 2.09371 -0.00022 0.00013 -0.00104 -0.00091 2.09280 A51 2.09725 0.00020 0.00033 0.00047 0.00080 2.09805 A52 2.08895 0.00021 0.00118 -0.00010 0.00106 2.09001 A53 2.09991 -0.00026 -0.00105 -0.00059 -0.00164 2.09828 A54 2.09425 0.00004 -0.00014 0.00071 0.00058 2.09482 A55 2.09963 -0.00038 -0.00069 -0.00008 -0.00078 2.09885 A56 2.09203 0.00057 -0.00230 0.00275 0.00045 2.09249 A57 2.09151 -0.00019 0.00298 -0.00264 0.00034 2.09185 A58 2.10665 -0.00086 -0.00180 -0.00059 -0.00239 2.10426 A59 2.10479 -0.00085 -0.00513 -0.00091 -0.00606 2.09873 A60 2.07174 0.00171 0.00697 0.00150 0.00845 2.08018 A61 2.05249 -0.00015 -0.00582 -0.00556 -0.01463 2.03786 A62 2.07330 -0.00062 -0.01525 -0.00694 -0.02543 2.04786 A63 2.00837 0.00095 -0.02430 0.00743 -0.02101 1.98737 D1 -1.40929 -0.00030 -0.01027 -0.01235 -0.02255 -1.43185 D2 1.70183 -0.00000 -0.01318 -0.00936 -0.02246 1.67937 D3 2.98044 0.00051 -0.03409 0.00205 -0.03160 2.94884 D4 -0.19163 0.00081 -0.03700 0.00505 -0.03151 -0.22313 D5 0.69064 -0.00139 -0.01283 -0.01928 -0.03264 0.65801 D6 -2.48142 -0.00110 -0.01574 -0.01628 -0.03254 -2.51396 D7 -0.49278 0.00416 0.02896 0.02312 0.05200 -0.44078 D8 2.68897 0.00381 0.01657 0.01361 0.03008 2.71906 D9 1.48483 -0.00451 0.00560 0.00003 0.00582 1.49066 D10 -1.61660 -0.00486 -0.00679 -0.00947 -0.01609 -1.63269 D11 -2.56556 0.00102 0.03199 0.02303 0.05494 -2.51062 D12 0.61619 0.00066 0.01959 0.01353 0.03302 0.64921 D13 -1.74590 0.00063 0.19860 0.01766 0.21594 -1.52996 D14 1.50121 -0.00023 0.19528 0.00145 0.19650 1.69771 D15 2.58549 -0.00023 0.19507 0.01941 0.21528 2.80077 D16 -0.45058 -0.00110 0.19175 0.00319 0.19584 -0.25474 D17 0.44324 0.00003 0.16820 0.02207 0.18965 0.63289 D18 -2.59284 -0.00084 0.16488 0.00585 0.17021 -2.42263 D19 0.88941 -0.00423 0.01757 -0.01337 0.00316 0.89257 D20 -2.83868 -0.00359 -0.08168 -0.01990 -0.10109 -2.93977 D21 2.93477 -0.00086 0.01537 -0.00889 0.00587 2.94064 D22 -0.79332 -0.00021 -0.08388 -0.01542 -0.09838 -0.89170 D23 -1.29430 0.00217 0.06291 -0.00789 0.05437 -1.23993 D24 1.26080 0.00282 -0.03634 -0.01442 -0.04989 1.21091 D25 3.10907 0.00015 -0.00082 0.00654 0.00570 3.11477 D26 -0.04931 0.00008 -0.00176 0.00747 0.00570 -0.04361 D27 -0.00363 0.00000 0.00226 0.00365 0.00592 0.00228 D28 3.12117 -0.00007 0.00132 0.00458 0.00592 3.12708 D29 -3.10182 -0.00042 0.00324 -0.01125 -0.00803 -3.10986 D30 0.04906 -0.00035 -0.00315 -0.00530 -0.00846 0.04061 D31 0.00866 -0.00009 0.00036 -0.00819 -0.00784 0.00083 D32 -3.12364 -0.00001 -0.00603 -0.00225 -0.00826 -3.13190 D33 -0.00473 0.00009 -0.00314 0.00319 0.00005 -0.00469 D34 3.13623 0.00003 -0.00089 0.00042 -0.00047 3.13576 D35 -3.12914 0.00016 -0.00218 0.00224 0.00006 -3.12909 D36 0.01182 0.00010 0.00007 -0.00053 -0.00045 0.01137 D37 0.00812 -0.00010 0.00137 -0.00554 -0.00416 0.00396 D38 -3.13793 -0.00008 0.00222 -0.00285 -0.00063 -3.13856 D39 -3.13284 -0.00004 -0.00089 -0.00276 -0.00365 -3.13649 D40 0.00429 -0.00002 -0.00004 -0.00008 -0.00011 0.00418 D41 -0.00310 0.00001 0.00125 0.00100 0.00225 -0.00085 D42 3.13216 -0.00001 0.00183 0.00125 0.00307 3.13523 D43 -3.14023 -0.00001 0.00039 -0.00169 -0.00129 -3.14152 D44 -0.00497 -0.00003 0.00097 -0.00144 -0.00047 -0.00544 D45 -0.00535 0.00009 -0.00210 0.00591 0.00380 -0.00154 D46 3.12702 0.00001 0.00416 0.00003 0.00419 3.13121 D47 -3.14062 0.00011 -0.00266 0.00565 0.00298 -3.13764 D48 -0.00825 0.00003 0.00359 -0.00023 0.00337 -0.00488 D49 -3.08850 -0.00059 -0.00488 -0.02624 -0.03103 -3.11954 D50 0.07915 -0.00075 -0.00820 -0.02962 -0.03775 0.04140 D51 0.01330 -0.00025 0.00765 -0.01693 -0.00929 0.00402 D52 -3.10223 -0.00041 0.00433 -0.02031 -0.01600 -3.11823 D53 3.08750 0.00065 0.00541 0.02573 0.03122 3.11871 D54 -0.06110 0.00052 -0.00225 0.02557 0.02337 -0.03773 D55 -0.01466 0.00027 -0.00657 0.01627 0.00970 -0.00496 D56 3.11993 0.00015 -0.01422 0.01611 0.00186 3.12179 D57 -0.00181 0.00008 -0.00352 0.00712 0.00362 0.00181 D58 -3.13619 0.00003 -0.00409 0.00633 0.00225 -3.13394 D59 3.11381 0.00024 -0.00023 0.01050 0.01030 3.12412 D60 -0.02056 0.00019 -0.00080 0.00971 0.00893 -0.01163 D61 -0.00847 0.00008 -0.00178 0.00353 0.00175 -0.00672 D62 3.13965 0.00002 -0.00182 0.00247 0.00065 3.14030 D63 3.12589 0.00012 -0.00121 0.00431 0.00312 3.12900 D64 -0.00918 0.00006 -0.00125 0.00326 0.00202 -0.00716 D65 0.00712 -0.00005 0.00285 -0.00417 -0.00133 0.00579 D66 -3.12922 -0.00010 0.00420 -0.00643 -0.00223 -3.13145 D67 -3.14100 0.00001 0.00289 -0.00312 -0.00023 -3.14123 D68 0.00585 -0.00004 0.00424 -0.00538 -0.00113 0.00471 D69 0.00455 -0.00013 0.00137 -0.00585 -0.00446 0.00008 D70 -3.13006 -0.00000 0.00901 -0.00569 0.00333 -3.12672 D71 3.14089 -0.00008 0.00002 -0.00358 -0.00355 3.13734 D72 0.00629 0.00005 0.00766 -0.00343 0.00424 0.01053 D73 -3.06602 -0.00019 -0.00808 -0.01459 -0.02297 -3.08899 D74 0.01585 0.00038 -0.02243 0.01318 -0.00948 0.00637 D75 -0.02028 0.00000 -0.00699 0.00011 -0.00681 -0.02710 D76 3.06159 0.00058 -0.02135 0.02789 0.00668 3.06827 D77 3.03295 0.00103 0.00211 0.02296 0.02485 3.05780 D78 -0.10653 0.00109 -0.00527 0.02417 0.01878 -0.08775 D79 0.00005 0.00010 -0.00227 0.00657 0.00430 0.00434 D80 -3.13944 0.00016 -0.00964 0.00778 -0.00177 -3.14121 D81 0.02561 -0.00012 0.01069 -0.00642 0.00418 0.02979 D82 -3.13075 -0.00000 0.01111 -0.00722 0.00385 -3.12690 D83 -3.05468 -0.00082 0.02505 -0.03542 -0.01045 -3.06512 D84 0.07215 -0.00070 0.02547 -0.03622 -0.01078 0.06137 D85 -0.01029 0.00008 -0.00501 0.00599 0.00099 -0.00930 D86 3.11834 0.00014 -0.00624 0.00734 0.00112 3.11946 D87 -3.13708 -0.00003 -0.00543 0.00681 0.00134 -3.13575 D88 -0.00845 0.00003 -0.00666 0.00815 0.00147 -0.00698 D89 -0.00968 0.00001 -0.00414 0.00060 -0.00350 -0.01318 D90 3.12657 0.00006 -0.00584 0.00603 0.00021 3.12677 D91 -3.13835 -0.00005 -0.00290 -0.00073 -0.00362 3.14121 D92 -0.00211 -0.00000 -0.00460 0.00470 0.00009 -0.00202 D93 0.01484 -0.00010 0.00782 -0.00699 0.00080 0.01564 D94 -3.12882 -0.00017 0.01498 -0.00818 0.00678 -3.12204 D95 -3.12141 -0.00016 0.00953 -0.01243 -0.00291 -3.12432 D96 0.01812 -0.00022 0.01669 -0.01362 0.00307 0.02119 Item Value Threshold Converged? Maximum Force 0.009466 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.962217 0.001800 NO RMS Displacement 0.151059 0.001200 NO Predicted change in Energy=-1.178455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.132754 -0.025682 -0.147203 2 6 0 0.138430 -0.219519 1.676916 3 6 0 1.355942 -0.557333 2.286926 4 6 0 1.434479 -0.688014 3.673102 5 6 0 0.302808 -0.477900 4.463111 6 6 0 -0.911598 -0.140773 3.863740 7 6 0 -0.994937 -0.012741 2.476656 8 1 0 -1.943771 0.239859 2.017558 9 1 0 -1.795524 0.017565 4.475774 10 1 0 0.366826 -0.577495 5.543632 11 1 0 2.380175 -0.955271 4.136965 12 1 0 2.224270 -0.728735 1.658134 13 6 0 0.747230 1.665257 -0.506554 14 6 0 0.620953 2.691445 0.441021 15 6 0 1.067463 3.982023 0.149712 16 6 0 1.641864 4.260327 -1.090396 17 6 0 1.776425 3.242580 -2.036802 18 6 0 1.332505 1.953225 -1.747984 19 1 0 1.454584 1.166771 -2.485401 20 1 0 2.231934 3.452554 -3.000810 21 1 0 1.988360 5.264890 -1.317861 22 1 0 0.970842 4.767440 0.894506 23 1 0 0.189829 2.479851 1.415159 24 6 0 -1.684467 0.074945 -0.630646 25 6 0 -2.321882 -1.150964 -0.871203 26 6 0 -3.648886 -1.200569 -1.296285 27 6 0 -4.351109 -0.016030 -1.522447 28 6 0 -3.723249 1.212634 -1.310696 29 6 0 -2.403251 1.259348 -0.859364 30 1 0 -1.938788 2.222362 -0.683305 31 1 0 -4.263699 2.136880 -1.499407 32 1 0 -5.379249 -0.048034 -1.873622 33 1 0 -4.128722 -2.161367 -1.463986 34 1 0 -1.751940 -2.070731 -0.763281 35 6 0 1.147588 -1.184701 -0.823537 36 1 0 0.989526 -2.215326 -0.513094 37 1 0 1.398530 -1.075685 -1.876532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.834398 0.000000 3 C 2.775577 1.403056 0.000000 4 C 4.089976 2.425693 1.394536 0.000000 5 C 4.635560 2.802974 2.418922 1.396045 0.000000 6 C 4.146273 2.427129 2.793134 2.416586 1.395593 7 C 2.855957 1.402449 2.420581 2.790974 2.417957 8 H 3.011421 2.159312 3.405316 3.874835 3.397503 9 H 5.009196 3.410278 3.879859 3.402212 2.156071 10 H 5.722315 3.889962 3.403658 2.156613 1.086988 11 H 4.926371 3.408605 2.151755 1.086709 2.156319 12 H 2.850958 2.147179 1.085703 2.164607 3.409227 13 C 1.834663 2.947976 3.621321 4.845588 5.430304 14 C 2.822609 3.199058 3.808166 4.746463 5.130611 15 C 4.125959 4.566006 5.025599 5.861588 6.251481 16 C 4.640787 5.476071 5.890493 6.871682 7.421948 17 C 4.117496 5.334872 5.771548 6.940425 7.632980 18 C 2.813890 4.228070 4.752257 6.031146 6.748952 19 H 2.938766 4.580278 5.075172 6.431780 7.232797 20 H 4.964651 6.304602 6.693781 7.894387 8.653330 21 H 5.727466 6.516876 6.876970 7.788040 8.321079 22 H 4.976100 5.116135 5.517277 6.139832 6.379248 23 H 2.953291 2.712519 3.368128 4.084462 4.248655 24 C 1.883118 2.955419 4.260996 5.369560 5.495567 25 C 2.795652 3.662463 4.883909 5.913990 5.983053 26 C 4.123293 4.913873 6.188817 7.127280 7.022021 27 C 4.690033 5.516638 6.882932 7.805019 7.595997 28 C 4.213775 5.088168 6.471000 7.419761 7.239053 29 C 2.930835 3.883286 5.227906 6.250091 6.218483 30 H 3.103610 3.980988 5.234904 6.231172 6.229106 31 H 5.082709 5.917803 7.292151 8.197811 7.952464 32 H 5.776088 6.563574 7.932991 8.809234 8.522015 33 H 4.945224 5.643104 6.835481 7.714249 7.589664 34 H 2.848481 3.599311 4.610105 5.634418 5.837317 35 C 1.682451 2.863956 3.179935 4.533075 5.400173 36 H 2.379595 3.082815 3.274647 4.478270 5.315341 37 H 2.386477 3.866247 4.195818 5.563274 6.461349 6 7 8 9 10 6 C 0.000000 7 C 1.395471 0.000000 8 H 2.149104 1.083911 0.000000 9 H 1.086731 2.153679 2.472695 0.000000 10 H 2.155720 3.402894 4.294196 2.483983 0.000000 11 H 3.402033 3.877676 4.961525 4.300892 2.484955 12 H 3.878667 3.397929 4.294173 4.965361 4.309300 13 C 5.011280 3.840621 3.955299 5.831302 6.463698 14 C 4.699486 3.750670 3.882467 5.410012 6.065244 15 C 5.891360 5.062242 5.153656 6.529046 7.097497 16 C 7.101642 6.159196 6.219351 7.797367 8.309066 17 C 7.313613 6.216821 6.268495 8.097728 8.604820 18 C 6.396270 5.208608 5.277207 7.229559 7.778480 19 H 6.900730 5.658040 5.717047 7.768001 8.288006 20 H 8.361569 7.240414 7.276121 9.160725 9.629507 21 H 8.029940 7.152049 7.199834 8.684378 9.156578 22 H 6.037424 5.405332 5.500474 6.560457 7.109680 23 H 3.751848 2.956935 3.151619 4.401347 5.140329 24 C 4.565453 3.184096 2.665974 5.107950 6.538745 25 C 5.042724 3.776837 3.228358 5.498425 6.979120 26 C 5.936478 4.763346 3.995473 6.183483 7.956043 27 C 6.391933 5.220797 4.288635 6.520030 8.514905 28 C 6.042506 4.825895 3.897449 6.215106 8.180164 29 C 5.147143 3.838045 3.086610 5.511357 7.214269 30 H 5.226389 3.983955 3.350374 5.612286 7.206233 31 H 6.722174 5.578060 4.620584 6.803394 8.855167 32 H 7.272264 6.176435 5.198718 7.291242 9.397518 33 H 6.543496 5.474108 4.760361 6.743315 8.474981 34 H 5.083328 3.912233 3.620592 5.640086 6.818802 35 C 5.224997 4.105507 4.433700 6.179810 6.443534 36 H 5.203336 4.210473 4.586541 6.134420 6.305091 37 H 6.257912 5.080234 5.297694 7.193676 7.508091 11 12 13 14 15 11 H 0.000000 12 H 2.494038 0.000000 13 C 5.576374 3.549467 0.000000 14 C 5.482098 3.968579 1.402464 0.000000 15 C 6.480607 5.079840 2.429123 1.396361 0.000000 16 C 7.421110 5.725762 2.806356 2.418448 1.394725 17 C 7.490118 5.442835 2.426695 2.788992 2.414591 18 C 6.647525 4.426036 1.402363 2.417234 2.790613 19 H 7.015377 4.621065 2.159785 3.403456 3.875477 20 H 8.390395 6.260111 3.408825 3.875661 3.400312 21 H 8.282454 6.695949 3.893068 3.403835 2.155823 22 H 6.726752 5.688774 3.411234 2.153562 1.086708 23 H 4.899583 3.806969 2.160380 1.086086 2.151305 24 C 6.349234 4.600286 2.908202 3.648218 4.842244 25 C 6.872364 5.219513 4.181330 5.014609 6.235180 26 C 8.119726 6.591295 5.306832 6.033036 7.155005 27 C 8.844280 7.338913 5.463682 5.992246 6.938404 28 C 8.463368 6.925016 4.564723 4.911973 5.723043 29 C 7.262851 5.630650 3.196055 3.589946 4.525157 30 H 7.210118 5.614478 2.748873 2.834858 3.581601 31 H 9.245061 7.763733 5.130068 5.285132 5.877536 32 H 9.856921 8.411311 6.506765 6.990331 7.867358 33 H 8.671278 7.222227 6.271733 7.052534 8.206436 34 H 6.506230 4.845043 4.502151 5.455206 6.739318 35 C 5.116492 2.743326 2.895345 4.111078 5.258200 36 H 5.014448 2.906678 3.888145 5.012243 6.233178 37 H 6.094282 3.646379 3.132697 4.490762 5.458542 16 17 18 19 20 16 C 0.000000 17 C 1.396281 0.000000 18 C 2.418852 1.393886 0.000000 19 H 3.398706 2.147977 1.084987 0.000000 20 H 2.156469 1.086687 2.150937 2.468749 0.000000 21 H 1.086713 2.156741 3.403274 4.294490 2.485197 22 H 2.155752 3.400989 3.877288 4.962116 4.300321 23 H 3.399456 3.874929 3.404191 4.305595 4.961564 24 C 5.365936 4.897852 3.725386 3.806027 5.688947 25 C 6.711289 6.120292 4.874349 4.715848 6.816513 26 C 7.606300 7.051520 5.913096 5.750104 7.690319 27 C 7.374931 6.959150 6.019327 6.002697 7.586375 28 C 6.174253 5.907142 5.128386 5.309613 6.583155 29 C 5.042044 4.773810 3.902177 4.187536 5.557058 30 H 4.140059 4.083578 3.450701 3.984570 4.927385 31 H 6.289037 6.163965 5.604732 5.883201 6.795474 32 H 8.274747 7.877718 7.004889 6.967876 8.453093 33 H 8.641608 8.025056 6.843648 6.579749 8.621826 34 H 7.190772 6.504036 5.164849 4.871233 7.168296 35 C 5.473925 4.633386 3.276489 2.895766 5.236455 36 H 6.533981 5.720982 4.361124 3.942696 6.313254 37 H 5.399097 4.337731 3.032356 2.324322 4.739569 21 22 23 24 25 21 H 0.000000 22 H 2.485430 0.000000 23 H 4.296574 2.472675 0.000000 24 C 6.395111 5.603237 3.671767 0.000000 25 C 7.742149 6.999090 4.971817 1.402505 0.000000 26 C 8.577946 7.858663 5.969351 2.434944 1.394308 27 C 8.253413 7.552907 5.956431 2.813284 2.414530 28 C 7.003092 6.287611 4.934400 2.431756 2.782728 29 C 5.961613 5.173710 3.658845 1.404198 2.411714 30 H 5.008206 4.175267 3.000144 2.163065 3.400205 31 H 6.993257 6.328593 5.333501 3.414493 3.869782 32 H 9.100423 8.436527 6.944128 3.900196 3.401292 33 H 9.622335 8.920561 6.962777 3.416128 2.153364 34 H 8.252801 7.544692 5.405910 2.150830 1.087407 35 C 6.522920 6.197653 4.399774 3.105552 3.469962 36 H 7.589397 7.123251 5.138323 3.522697 3.496646 37 H 6.392410 6.481025 4.993799 3.518672 3.854584 26 27 28 29 30 26 C 0.000000 27 C 1.395492 0.000000 28 C 2.414391 1.395945 0.000000 29 C 2.791719 2.420830 1.395807 0.000000 30 H 3.875130 3.396152 2.144171 1.083568 0.000000 31 H 3.399679 2.154807 1.087165 2.154294 2.465469 32 H 2.157733 1.086932 2.156039 3.405074 4.290492 33 H 1.086968 2.157625 3.401733 3.878673 4.962092 34 H 2.153992 3.399090 3.868618 3.394534 4.297901 35 C 4.819741 5.664798 5.450651 4.310815 4.599290 36 H 4.812274 5.863282 5.881949 4.868695 5.319499 37 H 5.082193 5.857183 5.638191 4.576085 4.841343 31 32 33 34 35 31 H 0.000000 32 H 2.481600 0.000000 33 H 4.300512 2.489537 0.000000 34 H 4.955281 4.299015 2.479576 0.000000 35 C 6.385275 6.707779 5.404026 3.032481 0.000000 36 H 6.892814 6.863635 5.206109 2.756652 1.087909 37 H 6.521015 6.855243 5.647956 3.486388 1.087959 36 37 36 H 0.000000 37 H 1.823466 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.046309 -0.017334 0.972207 2 6 0 -1.602048 -0.650550 0.234827 3 6 0 -2.809275 -0.226103 0.810163 4 6 0 -4.027379 -0.645734 0.276439 5 6 0 -4.053056 -1.486667 -0.837614 6 6 0 -2.856432 -1.912426 -1.415975 7 6 0 -1.635539 -1.497600 -0.882423 8 1 0 -0.710221 -1.840169 -1.331084 9 1 0 -2.873360 -2.571814 -2.279632 10 1 0 -5.003618 -1.810326 -1.253810 11 1 0 -4.957689 -0.316609 0.731562 12 1 0 -2.772613 0.418454 1.683063 13 6 0 0.238923 1.651714 0.265871 14 6 0 -0.295983 2.004294 -0.981713 15 6 0 -0.052328 3.267671 -1.524238 16 6 0 0.728946 4.189394 -0.827605 17 6 0 1.260077 3.847855 0.417727 18 6 0 1.017359 2.587754 0.961924 19 1 0 1.423366 2.337764 1.936531 20 1 0 1.861530 4.566103 0.968420 21 1 0 0.919753 5.172266 -1.250100 22 1 0 -0.478005 3.532139 -2.488494 23 1 0 -0.918941 1.298638 -1.523522 24 6 0 1.326720 -1.044419 0.193734 25 6 0 1.637363 -2.245652 0.847615 26 6 0 2.677491 -3.059720 0.400939 27 6 0 3.449738 -2.663963 -0.691951 28 6 0 3.168570 -1.459344 -1.338867 29 6 0 2.109750 -0.659253 -0.906396 30 1 0 1.895471 0.263417 -1.432594 31 1 0 3.777396 -1.142111 -2.181851 32 1 0 4.274943 -3.284262 -1.032078 33 1 0 2.893280 -3.993592 0.913597 34 1 0 1.081099 -2.517517 1.741546 35 6 0 -0.227011 0.065584 2.642870 36 1 0 -0.590367 -0.830540 3.141347 37 1 0 0.537282 0.601155 3.202043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3285840 0.3163527 0.2046736 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.6349636335 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.81D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999615 0.002779 0.006617 0.026812 Ang= 3.18 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.54867677 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0080 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 15 -0.002601640 0.002852079 -0.000780602 2 6 -0.002036006 -0.000281128 -0.000241339 3 6 0.000708951 -0.000761431 0.000260653 4 6 0.000261083 -0.000183487 -0.000144298 5 6 -0.000145476 0.000046512 0.000504881 6 6 0.000146535 -0.000052393 0.000510838 7 6 0.000370610 0.000015115 -0.000719997 8 1 -0.001165563 0.000347673 -0.000828258 9 1 -0.000166136 0.000016543 -0.000180696 10 1 -0.000045198 -0.000061004 0.000017061 11 1 0.000125633 0.000049719 -0.000049244 12 1 -0.000007659 -0.000111781 0.000073686 13 6 -0.001485468 0.000552294 -0.000029631 14 6 0.000633931 -0.000188303 -0.000049148 15 6 0.000158298 0.000172986 -0.000098328 16 6 0.000060372 0.000579989 0.000222590 17 6 0.000200566 -0.000235379 -0.000360421 18 6 0.000342266 -0.000125234 0.000114069 19 1 -0.000155698 -0.000197424 -0.000464369 20 1 -0.000079568 -0.000088930 -0.000113983 21 1 0.000099461 0.000021439 0.000040318 22 1 -0.000106237 -0.000017752 0.000123123 23 1 -0.000387359 0.000315038 -0.000229789 24 6 0.000644780 0.000100155 0.002004192 25 6 0.000453852 -0.000530294 -0.001201204 26 6 0.000576169 -0.000701043 0.000180514 27 6 -0.000589003 0.001041458 -0.000166936 28 6 -0.001172358 -0.000460509 -0.000161319 29 6 0.000914483 -0.000995062 0.001870069 30 1 0.001449734 0.001430924 -0.000258011 31 1 0.000182256 0.000199797 0.000324581 32 1 -0.000045874 -0.000127485 0.000107488 33 1 0.000074551 -0.000035977 -0.000354044 34 1 -0.000363848 -0.000707538 0.001075949 35 6 0.002371737 -0.003232244 -0.003178211 36 1 0.000418873 0.000425673 0.001917794 37 1 0.000358949 0.000927005 0.000262020 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232244 RMS 0.000860646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004029922 RMS 0.000838529 Search for a local minimum. Step number 10 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.52D-03 DEPred=-1.18D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 4.0363D+00 1.6150D+00 Trust test= 1.29D+00 RLast= 5.38D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00747 0.00893 0.01366 0.01486 Eigenvalues --- 0.01574 0.01751 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01767 0.01775 Eigenvalues --- 0.01781 0.01814 0.01858 0.01956 0.02075 Eigenvalues --- 0.03783 0.04565 0.06123 0.08143 0.09219 Eigenvalues --- 0.15430 0.15933 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16035 0.16049 Eigenvalues --- 0.16060 0.16213 0.17183 0.18885 0.21984 Eigenvalues --- 0.21994 0.22002 0.22007 0.22009 0.22047 Eigenvalues --- 0.22890 0.23516 0.23555 0.23863 0.24022 Eigenvalues --- 0.24507 0.26271 0.27506 0.33116 0.34745 Eigenvalues --- 0.34802 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34822 0.34839 0.35011 0.35143 Eigenvalues --- 0.38076 0.38273 0.38299 0.38347 0.38603 Eigenvalues --- 0.39060 0.41327 0.41694 0.41784 0.41786 Eigenvalues --- 0.41789 0.41790 0.41792 0.41806 0.41858 Eigenvalues --- 0.41955 0.42123 0.45597 0.51335 0.57787 RFO step: Lambda=-4.40182209D-04 EMin= 2.75358924D-03 Quartic linear search produced a step of 0.40155. Iteration 1 RMS(Cart)= 0.04823170 RMS(Int)= 0.00046822 Iteration 2 RMS(Cart)= 0.00090438 RMS(Int)= 0.00012871 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00012871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46651 -0.00069 -0.00115 0.00251 0.00136 3.46787 R2 3.46701 0.00065 -0.00433 0.00467 0.00033 3.46735 R3 3.55858 -0.00297 -0.01001 -0.00488 -0.01489 3.54369 R4 3.17937 0.00360 0.00885 0.00248 0.01133 3.19070 R5 2.65139 0.00087 -0.00054 0.00255 0.00201 2.65341 R6 2.65024 -0.00026 -0.00005 0.00044 0.00039 2.65063 R7 2.63529 0.00019 0.00007 0.00036 0.00042 2.63571 R8 2.05168 -0.00003 -0.00001 0.00004 0.00003 2.05171 R9 2.63814 0.00072 -0.00028 0.00093 0.00065 2.63879 R10 2.05358 0.00008 -0.00001 0.00021 0.00020 2.05378 R11 2.63729 0.00044 0.00016 0.00034 0.00050 2.63779 R12 2.05411 0.00002 -0.00003 0.00004 0.00002 2.05413 R13 2.63706 0.00050 -0.00072 0.00173 0.00100 2.63806 R14 2.05362 0.00004 -0.00002 0.00011 0.00009 2.05372 R15 2.04830 0.00145 0.00165 -0.00011 0.00154 2.04984 R16 2.65027 0.00007 0.00001 -0.00029 -0.00027 2.65000 R17 2.65008 0.00052 -0.00021 0.00176 0.00156 2.65164 R18 2.63874 0.00038 -0.00047 0.00117 0.00071 2.63945 R19 2.05241 -0.00011 -0.00015 0.00002 -0.00014 2.05227 R20 2.63565 0.00017 -0.00020 0.00028 0.00006 2.63571 R21 2.05358 0.00008 -0.00001 0.00020 0.00019 2.05377 R22 2.63859 0.00054 -0.00019 0.00129 0.00109 2.63967 R23 2.05359 0.00004 -0.00013 0.00016 0.00003 2.05362 R24 2.63406 0.00016 -0.00059 0.00089 0.00029 2.63436 R25 2.05354 0.00005 -0.00004 0.00013 0.00009 2.05363 R26 2.05033 0.00044 0.00045 0.00029 0.00074 2.05107 R27 2.65035 0.00079 -0.00012 0.00310 0.00301 2.65336 R28 2.65355 -0.00106 -0.00164 -0.00129 -0.00292 2.65063 R29 2.63486 0.00012 -0.00157 0.00090 -0.00066 2.63420 R30 2.05490 0.00051 0.00006 0.00070 0.00076 2.05566 R31 2.63710 0.00132 0.00177 0.00149 0.00325 2.64035 R32 2.05407 0.00005 -0.00016 0.00020 0.00003 2.05410 R33 2.63795 0.00015 -0.00147 -0.00029 -0.00178 2.63618 R34 2.05400 0.00001 -0.00013 0.00007 -0.00007 2.05394 R35 2.63769 0.00083 0.00093 0.00215 0.00307 2.64076 R36 2.05444 0.00002 -0.00003 0.00007 0.00003 2.05448 R37 2.04765 0.00185 0.00189 0.00082 0.00272 2.05036 R38 2.05585 0.00008 0.00080 0.00040 0.00121 2.05706 R39 2.05594 -0.00008 0.00143 -0.00038 0.00105 2.05699 A1 1.86620 0.00259 0.00346 0.00866 0.01226 1.87846 A2 1.83788 -0.00403 -0.02165 -0.00171 -0.02319 1.81469 A3 1.90189 0.00037 -0.00049 -0.00532 -0.00559 1.89630 A4 1.79638 -0.00026 0.00999 -0.00475 0.00521 1.80158 A5 1.93281 -0.00181 -0.00484 -0.00523 -0.01038 1.92243 A6 2.11261 0.00320 0.01292 0.00923 0.02195 2.13456 A7 2.04931 0.00182 0.00391 -0.00132 0.00258 2.05190 A8 2.15193 -0.00236 -0.00528 0.00334 -0.00195 2.14998 A9 2.08155 0.00054 0.00137 -0.00180 -0.00044 2.08111 A10 2.09856 -0.00036 -0.00092 0.00139 0.00047 2.09902 A11 2.07171 0.00026 0.00025 -0.00015 0.00010 2.07181 A12 2.11279 0.00010 0.00067 -0.00124 -0.00057 2.11222 A13 2.09756 0.00001 0.00000 -0.00004 -0.00004 2.09753 A14 2.09018 -0.00010 -0.00019 -0.00029 -0.00047 2.08971 A15 2.09544 0.00010 0.00018 0.00033 0.00051 2.09595 A16 2.09290 0.00000 0.00034 -0.00091 -0.00057 2.09233 A17 2.09554 0.00003 0.00009 0.00050 0.00059 2.09613 A18 2.09474 -0.00003 -0.00043 0.00041 -0.00002 2.09472 A19 2.09558 0.00008 0.00003 0.00105 0.00108 2.09666 A20 2.09567 0.00021 -0.00001 0.00074 0.00072 2.09639 A21 2.09193 -0.00029 -0.00002 -0.00180 -0.00181 2.09011 A22 2.10021 -0.00026 -0.00081 0.00030 -0.00051 2.09970 A23 2.09469 -0.00011 -0.00082 0.00177 0.00095 2.09564 A24 2.08825 0.00037 0.00163 -0.00205 -0.00043 2.08783 A25 2.10818 0.00160 -0.00055 0.00483 0.00417 2.11235 A26 2.09720 -0.00132 0.00105 -0.00357 -0.00263 2.09457 A27 2.07766 -0.00027 -0.00028 -0.00107 -0.00140 2.07626 A28 2.10195 0.00012 -0.00019 0.00073 0.00055 2.10250 A29 2.09347 0.00014 -0.00002 0.00018 0.00014 2.09360 A30 2.08761 -0.00025 0.00025 -0.00079 -0.00057 2.08704 A31 2.09625 0.00017 0.00046 0.00038 0.00084 2.09709 A32 2.09046 -0.00022 -0.00076 -0.00056 -0.00132 2.08913 A33 2.09646 0.00005 0.00030 0.00019 0.00049 2.09695 A34 2.09083 -0.00022 -0.00032 -0.00058 -0.00092 2.08991 A35 2.09657 0.00010 0.00015 0.00016 0.00032 2.09689 A36 2.09578 0.00012 0.00018 0.00042 0.00061 2.09638 A37 2.09798 -0.00003 -0.00005 -0.00006 -0.00012 2.09786 A38 2.09537 0.00014 0.00080 0.00020 0.00101 2.09637 A39 2.08983 -0.00012 -0.00075 -0.00015 -0.00089 2.08894 A40 2.10167 0.00023 0.00042 0.00061 0.00105 2.10272 A41 2.09413 -0.00001 0.00041 0.00031 0.00070 2.09483 A42 2.08729 -0.00021 -0.00086 -0.00082 -0.00170 2.08559 A43 2.02184 0.00188 0.00739 0.00113 0.00844 2.03028 A44 2.19058 -0.00302 -0.00883 -0.00006 -0.00899 2.18159 A45 2.06768 0.00116 0.00205 -0.00033 0.00170 2.06938 A46 2.11289 -0.00087 -0.00130 -0.00063 -0.00197 2.11092 A47 2.07613 0.00082 0.00670 0.00104 0.00763 2.08377 A48 2.09324 0.00006 -0.00514 0.00027 -0.00498 2.08826 A49 2.09223 0.00010 0.00004 0.00102 0.00107 2.09331 A50 2.09280 -0.00004 -0.00037 0.00034 -0.00004 2.09276 A51 2.09805 -0.00006 0.00032 -0.00127 -0.00096 2.09709 A52 2.09001 0.00002 0.00043 -0.00075 -0.00034 2.08967 A53 2.09828 -0.00014 -0.00066 -0.00040 -0.00105 2.09723 A54 2.09482 0.00012 0.00023 0.00120 0.00143 2.09626 A55 2.09885 -0.00011 -0.00031 0.00031 -0.00002 2.09883 A56 2.09249 0.00040 0.00018 0.00168 0.00187 2.09435 A57 2.09185 -0.00030 0.00014 -0.00199 -0.00185 2.09000 A58 2.10426 -0.00030 -0.00096 0.00080 -0.00016 2.10410 A59 2.09873 -0.00035 -0.00243 0.00017 -0.00228 2.09646 A60 2.08018 0.00066 0.00339 -0.00094 0.00244 2.08263 A61 2.03786 -0.00089 -0.00588 -0.00334 -0.00995 2.02791 A62 2.04786 -0.00007 -0.01021 0.00444 -0.00651 2.04135 A63 1.98737 0.00136 -0.00844 0.01437 0.00499 1.99235 D1 -1.43185 -0.00057 -0.00906 -0.02118 -0.03024 -1.46209 D2 1.67937 -0.00030 -0.00902 -0.01256 -0.02158 1.65779 D3 2.94884 0.00038 -0.01269 -0.01859 -0.03103 2.91780 D4 -0.22313 0.00064 -0.01265 -0.00997 -0.02238 -0.24551 D5 0.65801 -0.00105 -0.01311 -0.02539 -0.03873 0.61928 D6 -2.51396 -0.00078 -0.01307 -0.01677 -0.03007 -2.54404 D7 -0.44078 0.00156 0.02088 0.00607 0.02692 -0.41386 D8 2.71906 0.00138 0.01208 -0.00633 0.00571 2.72476 D9 1.49066 -0.00207 0.00234 0.00534 0.00783 1.49849 D10 -1.63269 -0.00225 -0.00646 -0.00705 -0.01338 -1.64608 D11 -2.51062 0.00058 0.02206 0.01019 0.03216 -2.47846 D12 0.64921 0.00039 0.01326 -0.00220 0.01095 0.66016 D13 -1.52996 0.00061 0.08671 -0.03115 0.05559 -1.47436 D14 1.69771 0.00021 0.07891 -0.04135 0.03762 1.73534 D15 2.80077 -0.00068 0.08644 -0.03820 0.04850 2.84927 D16 -0.25474 -0.00109 0.07864 -0.04840 0.03053 -0.22422 D17 0.63289 -0.00020 0.07615 -0.03326 0.04256 0.67544 D18 -2.42263 -0.00060 0.06835 -0.04346 0.02458 -2.39804 D19 0.89257 -0.00254 0.00127 -0.01900 -0.01801 0.87456 D20 -2.93977 -0.00144 -0.04059 0.00853 -0.03199 -2.97176 D21 2.94064 -0.00023 0.00236 -0.01472 -0.01248 2.92816 D22 -0.89170 0.00088 -0.03951 0.01281 -0.02646 -0.91816 D23 -1.23993 0.00028 0.02183 -0.01891 0.00280 -1.23714 D24 1.21091 0.00138 -0.02003 0.00862 -0.01118 1.19973 D25 3.11477 0.00014 0.00229 0.00527 0.00757 3.12235 D26 -0.04361 0.00008 0.00229 0.00522 0.00752 -0.03610 D27 0.00228 -0.00007 0.00238 -0.00308 -0.00070 0.00158 D28 3.12708 -0.00012 0.00238 -0.00313 -0.00076 3.12633 D29 -3.10986 -0.00022 -0.00323 -0.00291 -0.00612 -3.11598 D30 0.04061 -0.00020 -0.00340 -0.00451 -0.00790 0.03271 D31 0.00083 0.00007 -0.00315 0.00587 0.00272 0.00355 D32 -3.13190 0.00009 -0.00332 0.00427 0.00095 -3.13095 D33 -0.00469 0.00002 0.00002 -0.00110 -0.00107 -0.00576 D34 3.13576 0.00003 -0.00019 0.00143 0.00124 3.13700 D35 -3.12909 0.00008 0.00002 -0.00105 -0.00102 -3.13011 D36 0.01137 0.00008 -0.00018 0.00147 0.00129 0.01266 D37 0.00396 0.00001 -0.00167 0.00251 0.00084 0.00480 D38 -3.13856 -0.00004 -0.00025 -0.00046 -0.00072 -3.13927 D39 -3.13649 0.00001 -0.00147 -0.00002 -0.00148 -3.13797 D40 0.00418 -0.00004 -0.00005 -0.00299 -0.00304 0.00114 D41 -0.00085 -0.00001 0.00090 0.00028 0.00118 0.00034 D42 3.13523 -0.00006 0.00123 -0.00221 -0.00098 3.13426 D43 -3.14152 0.00004 -0.00052 0.00325 0.00274 -3.13878 D44 -0.00544 -0.00000 -0.00019 0.00076 0.00058 -0.00486 D45 -0.00154 -0.00003 0.00153 -0.00450 -0.00298 -0.00452 D46 3.13121 -0.00006 0.00168 -0.00289 -0.00121 3.13000 D47 -3.13764 0.00001 0.00120 -0.00203 -0.00083 -3.13847 D48 -0.00488 -0.00001 0.00135 -0.00041 0.00094 -0.00394 D49 -3.11954 -0.00025 -0.01246 -0.00708 -0.01957 -3.13910 D50 0.04140 -0.00040 -0.01516 -0.01420 -0.02937 0.01203 D51 0.00402 -0.00007 -0.00373 0.00515 0.00141 0.00543 D52 -3.11823 -0.00022 -0.00642 -0.00197 -0.00839 -3.12662 D53 3.11871 0.00028 0.01253 0.00602 0.01852 3.13723 D54 -0.03773 0.00032 0.00939 0.01375 0.02311 -0.01462 D55 -0.00496 0.00007 0.00389 -0.00622 -0.00232 -0.00728 D56 3.12179 0.00011 0.00075 0.00151 0.00227 3.12406 D57 0.00181 -0.00000 0.00145 -0.00376 -0.00231 -0.00051 D58 -3.13394 -0.00003 0.00090 -0.00376 -0.00285 -3.13679 D59 3.12412 0.00015 0.00414 0.00334 0.00746 3.13158 D60 -0.01163 0.00012 0.00358 0.00334 0.00692 -0.00471 D61 -0.00672 0.00008 0.00070 0.00336 0.00407 -0.00266 D62 3.14030 0.00003 0.00026 0.00292 0.00318 -3.13971 D63 3.12900 0.00011 0.00125 0.00335 0.00460 3.13361 D64 -0.00716 0.00006 0.00081 0.00291 0.00372 -0.00344 D65 0.00579 -0.00008 -0.00053 -0.00444 -0.00497 0.00082 D66 -3.13145 -0.00010 -0.00090 -0.00406 -0.00496 -3.13641 D67 -3.14123 -0.00003 -0.00009 -0.00400 -0.00409 3.13787 D68 0.00471 -0.00005 -0.00045 -0.00362 -0.00407 0.00064 D69 0.00008 0.00001 -0.00179 0.00592 0.00412 0.00420 D70 -3.12672 -0.00004 0.00134 -0.00179 -0.00047 -3.12719 D71 3.13734 0.00003 -0.00143 0.00554 0.00411 3.14145 D72 0.01053 -0.00002 0.00170 -0.00217 -0.00047 0.01006 D73 -3.08899 -0.00003 -0.00922 0.00159 -0.00785 -3.09684 D74 0.00637 0.00038 -0.00381 0.01868 0.01481 0.02118 D75 -0.02710 0.00013 -0.00274 0.01104 0.00832 -0.01877 D76 3.06827 0.00053 0.00268 0.02812 0.03098 3.09925 D77 3.05780 0.00051 0.00998 0.01154 0.02141 3.07921 D78 -0.08775 0.00062 0.00754 0.01963 0.02708 -0.06067 D79 0.00434 0.00007 0.00172 0.00104 0.00278 0.00712 D80 -3.14121 0.00018 -0.00071 0.00913 0.00845 -3.13275 D81 0.02979 -0.00022 0.00168 -0.01456 -0.01292 0.01687 D82 -3.12690 -0.00010 0.00155 -0.00714 -0.00562 -3.13252 D83 -3.06512 -0.00065 -0.00419 -0.03182 -0.03597 -3.10109 D84 0.06137 -0.00053 -0.00433 -0.02440 -0.02867 0.03270 D85 -0.00930 0.00010 0.00040 0.00584 0.00627 -0.00303 D86 3.11946 0.00017 0.00045 0.01008 0.01055 3.13001 D87 -3.13575 -0.00003 0.00054 -0.00162 -0.00106 -3.13680 D88 -0.00698 0.00004 0.00059 0.00262 0.00322 -0.00376 D89 -0.01318 0.00009 -0.00141 0.00609 0.00469 -0.00849 D90 3.12677 0.00006 0.00008 0.00313 0.00319 3.12996 D91 3.14121 0.00001 -0.00145 0.00186 0.00044 -3.14153 D92 -0.00202 -0.00001 0.00004 -0.00110 -0.00107 -0.00308 D93 0.01564 -0.00017 0.00032 -0.00955 -0.00926 0.00637 D94 -3.12204 -0.00027 0.00272 -0.01755 -0.01488 -3.13692 D95 -3.12432 -0.00015 -0.00117 -0.00659 -0.00777 -3.13208 D96 0.02119 -0.00025 0.00123 -0.01460 -0.01338 0.00781 Item Value Threshold Converged? Maximum Force 0.004030 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.235258 0.001800 NO RMS Displacement 0.048171 0.001200 NO Predicted change in Energy=-3.643156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.149079 -0.006765 -0.168066 2 6 0 0.130972 -0.216427 1.654948 3 6 0 1.334468 -0.582258 2.278905 4 6 0 1.390136 -0.734445 3.664218 5 6 0 0.250069 -0.517056 4.440675 6 6 0 -0.949655 -0.152055 3.827606 7 6 0 -1.011404 -0.004590 2.440788 8 1 0 -1.950600 0.268769 1.971942 9 1 0 -1.840931 0.011417 4.427599 10 1 0 0.295464 -0.633927 5.520418 11 1 0 2.325153 -1.022029 4.137716 12 1 0 2.209764 -0.758088 1.661063 13 6 0 0.746958 1.690551 -0.526253 14 6 0 0.630379 2.713874 0.425443 15 6 0 1.086816 4.002512 0.139186 16 6 0 1.664463 4.282239 -1.099132 17 6 0 1.787812 3.267679 -2.051317 18 6 0 1.334933 1.980289 -1.766927 19 1 0 1.448679 1.197451 -2.510076 20 1 0 2.241310 3.477790 -3.016294 21 1 0 2.021122 5.284509 -1.321001 22 1 0 0.994335 4.785130 0.887590 23 1 0 0.190647 2.504195 1.396059 24 6 0 -1.665949 0.070752 -0.633027 25 6 0 -2.315503 -1.160820 -0.814125 26 6 0 -3.650186 -1.215546 -1.212556 27 6 0 -4.353984 -0.033518 -1.456845 28 6 0 -3.716447 1.196904 -1.296695 29 6 0 -2.382442 1.250215 -0.883900 30 1 0 -1.902694 2.215472 -0.759968 31 1 0 -4.256708 2.119042 -1.496055 32 1 0 -5.391607 -0.072196 -1.778072 33 1 0 -4.138845 -2.178164 -1.339493 34 1 0 -1.761077 -2.084268 -0.661874 35 6 0 1.202727 -1.146746 -0.832233 36 1 0 1.061882 -2.176685 -0.509244 37 1 0 1.443112 -1.040122 -1.888504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.835119 0.000000 3 C 2.779209 1.404122 0.000000 4 C 4.093426 2.427139 1.394759 0.000000 5 C 4.638005 2.804432 2.419385 1.396387 0.000000 6 C 4.146530 2.427414 2.792985 2.416711 1.395857 7 C 2.855318 1.402655 2.421367 2.792286 2.419397 8 H 3.010681 2.160750 3.407366 3.876951 3.399280 9 H 5.008054 3.409972 3.879755 3.402772 2.156788 10 H 5.724823 3.891429 3.404351 2.157287 1.086998 11 H 4.930093 3.409922 2.151752 1.086813 2.157025 12 H 2.855979 2.148211 1.085720 2.164482 3.409508 13 C 1.834840 2.962033 3.657833 4.884089 5.458095 14 C 2.825912 3.216793 3.846499 4.791430 5.167750 15 C 4.128929 4.583735 5.065556 5.912412 6.295193 16 C 4.643149 5.493136 5.931557 6.923285 7.464798 17 C 4.117531 5.349814 5.811915 6.988739 7.670386 18 C 2.812648 4.240791 4.789092 6.072080 6.778494 19 H 2.936683 4.591604 5.110259 6.469742 7.258729 20 H 4.963060 6.318328 6.733906 7.943341 8.690813 21 H 5.729868 6.533700 6.917353 7.840814 8.366104 22 H 4.979069 5.133206 5.555205 6.191286 6.425848 23 H 2.958570 2.733564 3.407923 4.131841 4.289660 24 C 1.875240 2.923393 4.231817 5.334259 5.455190 25 C 2.797034 3.601865 4.819113 5.828303 5.882985 26 C 4.121471 4.849533 6.118670 7.029881 6.903543 27 C 4.683935 5.461826 6.827549 7.727322 7.497457 28 C 4.202965 5.050973 6.439105 7.376853 7.182501 29 C 2.915650 3.861869 5.213128 6.233506 6.197133 30 H 3.081957 3.985191 5.247977 6.254451 6.256819 31 H 5.068882 5.885148 7.266952 8.164414 7.905999 32 H 5.770234 6.504252 7.871423 8.720615 8.408282 33 H 4.947070 5.571931 6.752545 7.595464 7.445279 34 H 2.865059 3.526520 4.526214 5.519714 5.704110 35 C 1.688446 2.863603 3.164677 4.519203 5.395149 36 H 2.378691 3.064789 3.223395 4.427821 5.283476 37 H 2.387940 3.867329 4.193893 5.561382 6.461847 6 7 8 9 10 6 C 0.000000 7 C 1.396002 0.000000 8 H 2.149993 1.084726 0.000000 9 H 1.086779 2.153089 2.471540 0.000000 10 H 2.155953 3.404128 4.295503 2.484936 0.000000 11 H 3.402556 3.879093 4.963749 4.302128 2.486388 12 H 3.878545 3.398772 4.296476 4.965279 4.309824 13 C 5.022925 3.843003 3.941987 5.835864 6.493787 14 C 4.720674 3.761265 3.877067 5.424749 6.105629 15 C 5.917101 5.075113 5.150314 6.549125 7.147060 16 C 7.125259 6.169943 6.213543 7.814887 8.358306 17 C 7.331441 6.222729 6.257459 8.108475 8.647589 18 C 6.408200 5.210557 5.263380 7.234274 7.811530 19 H 6.909369 5.657558 5.701406 7.769141 8.317011 20 H 8.378365 7.244782 7.263087 9.170168 9.673055 21 H 8.055426 7.163926 7.195533 8.704445 9.209277 22 H 6.066183 5.420040 5.499635 6.584735 7.163636 23 H 3.777350 2.971597 3.148605 4.419445 5.183545 24 C 4.523269 3.143636 2.627946 5.063998 6.496815 25 C 4.942551 3.692154 3.152625 5.392126 6.871768 26 C 5.816108 4.666531 3.902924 6.048983 7.825559 27 C 6.287204 5.134708 4.198121 6.398761 8.405954 28 C 5.977733 4.767560 3.829313 6.139257 8.119138 29 C 5.120305 3.808914 3.050501 5.480864 7.192806 30 H 5.249695 3.995987 3.354889 5.636712 7.238385 31 H 6.666022 5.526350 4.557264 6.735558 8.805226 32 H 7.152687 6.081901 5.100920 7.150149 9.269642 33 H 6.401169 5.366175 4.662778 6.582858 8.313010 34 H 4.954522 3.809670 3.536904 5.504636 6.674847 35 C 5.228409 4.113340 4.450905 6.186359 6.437568 36 H 5.191693 4.209418 4.605603 6.130786 6.270911 37 H 6.260024 5.083281 5.304104 7.196099 7.508276 11 12 13 14 15 11 H 0.000000 12 H 2.493350 0.000000 13 C 5.621512 3.594438 0.000000 14 C 5.532649 4.009456 1.402321 0.000000 15 C 6.539705 5.122542 2.429707 1.396734 0.000000 16 C 7.483071 5.772428 2.808354 2.419385 1.394759 17 C 7.549467 5.492413 2.428277 2.789389 2.414472 18 C 6.697705 4.473829 1.403188 2.416822 2.790021 19 H 7.063104 4.669238 2.161276 3.403884 3.875294 20 H 8.451939 6.310414 3.409930 3.876109 3.400771 21 H 8.346403 6.741014 3.895081 3.404761 2.156058 22 H 6.786567 5.727372 3.411241 2.153171 1.086809 23 H 4.950461 3.845719 2.160273 1.086013 2.151232 24 C 6.315304 4.579408 2.908139 3.657810 4.861355 25 C 6.787907 5.173663 4.194264 5.022748 6.256562 26 C 8.022939 6.542627 5.315194 6.037103 7.175968 27 C 8.768532 7.302680 5.464250 5.994585 6.959825 28 C 8.423623 6.905816 4.556232 4.915470 5.744956 29 C 7.248529 5.621251 3.180401 3.596354 4.545062 30 H 7.234875 5.622789 2.711240 2.840786 3.597105 31 H 9.215563 7.749873 5.114762 5.284846 5.897009 32 H 9.769704 8.371315 6.508172 6.991564 7.889808 33 H 8.551008 7.164131 6.284853 7.056382 8.227683 34 H 6.392316 4.787730 4.534081 5.470237 6.767650 35 C 5.096646 2.716929 2.889914 4.100453 5.241369 36 H 4.952103 2.835539 3.880075 4.997740 6.213177 37 H 6.090456 3.642351 3.130005 4.484124 5.446708 16 17 18 19 20 16 C 0.000000 17 C 1.396855 0.000000 18 C 2.419404 1.394041 0.000000 19 H 3.399007 2.147398 1.085378 0.000000 20 H 2.157639 1.086733 2.150569 2.466672 0.000000 21 H 1.086728 2.157638 3.404053 4.294839 2.487315 22 H 2.156162 3.401388 3.876803 4.962057 4.301674 23 H 3.399933 3.875337 3.404166 4.306752 4.962052 24 C 5.389390 4.915319 3.733277 3.807056 5.705659 25 C 6.748944 6.162746 4.909183 4.754656 6.865187 26 C 7.647483 7.097510 5.947445 5.788310 7.745360 27 C 7.414541 6.998068 6.042793 6.024573 7.632763 28 C 6.205845 5.929117 5.133347 5.305734 6.607142 29 C 5.061317 4.777451 3.889939 4.162297 5.557722 30 H 4.136565 4.049020 3.398751 3.915475 4.884386 31 H 6.316425 6.177694 5.599918 5.867623 6.810401 32 H 8.319265 7.922972 7.032721 6.995522 8.508643 33 H 8.687517 8.080171 6.887501 6.632153 8.689525 34 H 7.242785 6.570274 5.227528 4.948541 7.245612 35 C 5.455118 4.616885 3.266416 2.893252 5.218727 36 H 6.513738 5.704916 4.351638 3.941793 6.296781 37 H 5.385131 4.324635 3.024791 2.322307 4.724464 21 22 23 24 25 21 H 0.000000 22 H 2.486271 0.000000 23 H 4.296882 2.471258 0.000000 24 C 6.422700 5.622700 3.672300 0.000000 25 C 7.784954 7.014641 4.959641 1.404095 0.000000 26 C 8.627063 7.873392 5.949231 2.434668 1.393959 27 C 8.303123 7.571015 5.935716 2.813375 2.416465 28 C 7.044772 6.311731 4.921922 2.431710 2.784668 29 C 5.988152 5.199656 3.659435 1.402652 2.412973 30 H 5.012992 4.208370 3.018922 2.161478 3.401865 31 H 7.032921 6.353208 5.318988 3.413553 3.871795 32 H 9.157060 8.454562 6.919137 3.900267 3.402456 33 H 9.676623 8.932911 6.939181 3.416420 2.153039 34 H 8.308933 7.561863 5.394285 2.157311 1.087808 35 C 6.501516 6.179674 4.395334 3.122705 3.518305 36 H 7.566275 7.100886 5.128340 3.536575 3.540010 37 H 6.376293 6.468513 4.991914 3.532213 3.911016 26 27 28 29 30 26 C 0.000000 27 C 1.397211 0.000000 28 C 2.414825 1.395005 0.000000 29 C 2.791983 2.421408 1.397430 0.000000 30 H 3.876911 3.398884 2.148314 1.085005 0.000000 31 H 3.401135 2.155114 1.087183 2.154639 2.468299 32 H 2.158611 1.086896 2.156037 3.406375 4.294469 33 H 1.086984 2.158602 3.401666 3.878956 4.963895 34 H 2.150968 3.400107 3.872023 3.399143 4.303190 35 C 4.868279 5.701443 5.468701 4.312949 4.577485 36 H 4.860250 5.901079 5.902001 4.873129 5.304962 37 H 5.140950 5.899653 5.654694 4.570529 4.802801 31 32 33 34 35 31 H 0.000000 32 H 2.483758 0.000000 33 H 4.301672 2.489350 0.000000 34 H 4.959017 4.298265 2.474220 0.000000 35 C 6.396207 6.747926 5.463838 3.113214 0.000000 36 H 6.907567 6.905528 5.266581 2.828592 1.088547 37 H 6.528574 6.903800 5.723181 3.586320 1.088513 36 37 36 H 0.000000 37 H 1.827422 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.026206 0.036811 0.976062 2 6 0 -1.658813 0.420217 0.230908 3 6 0 -2.404922 1.463517 0.802226 4 6 0 -3.642983 1.817651 0.266363 5 6 0 -4.145578 1.140842 -0.846841 6 6 0 -3.409064 0.103351 -1.420927 7 6 0 -2.172247 -0.258466 -0.884088 8 1 0 -1.611764 -1.073057 -1.330104 9 1 0 -3.799730 -0.430465 -2.283198 10 1 0 -5.109620 1.419345 -1.264719 11 1 0 -4.215140 2.623720 0.718085 12 1 0 -2.005937 1.973427 1.673771 13 6 0 1.200841 1.191992 0.250424 14 6 0 0.978738 1.792287 -0.997303 15 6 0 1.922197 2.667638 -1.539993 16 6 0 3.095958 2.952841 -0.842644 17 6 0 3.323191 2.362042 0.402558 18 6 0 2.381906 1.489789 0.947085 19 1 0 2.563889 1.047619 1.921463 20 1 0 4.233432 2.583756 0.953278 21 1 0 3.829078 3.635297 -1.264265 22 1 0 1.735292 3.129405 -2.505908 23 1 0 0.063770 1.584109 -1.544038 24 6 0 0.440045 -1.614703 0.219993 25 6 0 -0.079063 -2.756899 0.850390 26 6 0 0.248875 -4.035084 0.401147 27 6 0 1.121596 -4.192116 -0.678621 28 6 0 1.657736 -3.066380 -1.304170 29 6 0 1.317076 -1.785531 -0.861240 30 1 0 1.739502 -0.920390 -1.361565 31 1 0 2.345704 -3.183687 -2.137779 32 1 0 1.388235 -5.187220 -1.025052 33 1 0 -0.169409 -4.907547 0.896508 34 1 0 -0.728848 -2.640649 1.715024 35 6 0 -0.126810 0.268627 2.645490 36 1 0 -0.963733 -0.213154 3.147865 37 1 0 0.806288 0.237639 3.205160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3253679 0.3203431 0.2048553 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1561.1383513186 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.81D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.949671 0.003638 0.001908 0.313222 Ang= 36.51 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.54912358 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0080 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 15 0.000070087 0.000849113 0.000208221 2 6 -0.000298146 -0.000592313 0.000028304 3 6 0.000075134 -0.000425791 0.000314836 4 6 0.000080904 0.000000613 -0.000212622 5 6 -0.000211440 0.000011086 0.000130424 6 6 0.000102524 -0.000161830 0.000158940 7 6 0.000351966 0.000411561 -0.000266724 8 1 -0.000488190 0.000152641 -0.000423211 9 1 -0.000066083 0.000023738 -0.000072245 10 1 -0.000001595 0.000019216 0.000007349 11 1 0.000020461 -0.000031957 -0.000029122 12 1 -0.000040260 0.000051622 -0.000016706 13 6 -0.000487814 0.000755511 -0.000073296 14 6 -0.000135837 0.000012263 -0.000377980 15 6 0.000179620 0.000070516 0.000037315 16 6 -0.000081846 0.000162298 0.000113312 17 6 0.000102903 -0.000276972 0.000027709 18 6 -0.000146680 -0.000021626 -0.000112963 19 1 -0.000072602 -0.000087605 -0.000156102 20 1 0.000015147 -0.000033170 -0.000007955 21 1 -0.000011783 0.000016165 -0.000012759 22 1 0.000004380 -0.000028600 0.000053799 23 1 -0.000048019 0.000151767 0.000001584 24 6 -0.000310791 -0.000982325 0.000676908 25 6 -0.000219543 -0.000176914 -0.000504584 26 6 0.000058122 0.000130708 0.000419791 27 6 -0.000107679 -0.000042481 -0.000050067 28 6 -0.000049171 0.000164171 -0.000041238 29 6 0.000088874 -0.000092934 0.000533601 30 1 0.000532821 0.000549738 -0.000079835 31 1 0.000081442 0.000094258 0.000181168 32 1 0.000007038 -0.000041356 -0.000043387 33 1 0.000031083 -0.000025096 -0.000176239 34 1 0.000320482 -0.000004138 0.000124083 35 6 -0.000251921 -0.001544198 -0.002025544 36 1 0.000353202 0.000478388 0.001089580 37 1 0.000553209 0.000463932 0.000575656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025544 RMS 0.000378279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001681621 RMS 0.000371747 Search for a local minimum. Step number 11 out of a maximum of 208 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 10 11 DE= -4.47D-04 DEPred=-3.64D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 4.0363D+00 5.2465D-01 Trust test= 1.23D+00 RLast= 1.75D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00310 0.00700 0.00868 0.01368 0.01484 Eigenvalues --- 0.01528 0.01696 0.01760 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01766 0.01774 Eigenvalues --- 0.01776 0.01838 0.01886 0.01912 0.02101 Eigenvalues --- 0.03811 0.04535 0.06112 0.08138 0.09101 Eigenvalues --- 0.14098 0.15878 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16011 0.16035 0.16050 Eigenvalues --- 0.16073 0.16167 0.16506 0.19264 0.21958 Eigenvalues --- 0.21994 0.22003 0.22007 0.22010 0.22055 Eigenvalues --- 0.22780 0.23519 0.23577 0.23839 0.24062 Eigenvalues --- 0.24525 0.26359 0.26782 0.32975 0.34765 Eigenvalues --- 0.34806 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34824 0.34839 0.35000 0.35117 Eigenvalues --- 0.38006 0.38272 0.38281 0.38335 0.38600 Eigenvalues --- 0.39051 0.40999 0.41694 0.41780 0.41786 Eigenvalues --- 0.41790 0.41790 0.41790 0.41793 0.41858 Eigenvalues --- 0.41961 0.42146 0.45612 0.47631 0.56139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-2.65868218D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.08030 -0.08030 Iteration 1 RMS(Cart)= 0.03501902 RMS(Int)= 0.00034073 Iteration 2 RMS(Cart)= 0.00060017 RMS(Int)= 0.00001298 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46787 -0.00031 0.00011 0.00209 0.00220 3.47007 R2 3.46735 0.00054 0.00003 0.00257 0.00260 3.46995 R3 3.54369 -0.00070 -0.00120 -0.00272 -0.00391 3.53978 R4 3.19070 0.00096 0.00091 0.00380 0.00471 3.19541 R5 2.65341 0.00009 0.00016 0.00066 0.00082 2.65423 R6 2.65063 -0.00026 0.00003 -0.00055 -0.00052 2.65011 R7 2.63571 -0.00007 0.00003 -0.00060 -0.00057 2.63514 R8 2.05171 -0.00003 0.00000 -0.00015 -0.00015 2.05157 R9 2.63879 0.00032 0.00005 0.00017 0.00022 2.63901 R10 2.05378 0.00001 0.00002 0.00001 0.00002 2.05380 R11 2.63779 0.00003 0.00004 -0.00073 -0.00069 2.63710 R12 2.05413 0.00001 0.00000 -0.00006 -0.00006 2.05407 R13 2.63806 0.00006 0.00008 0.00009 0.00017 2.63823 R14 2.05372 0.00002 0.00001 0.00002 0.00003 2.05375 R15 2.04984 0.00064 0.00012 0.00036 0.00048 2.05031 R16 2.65000 -0.00003 -0.00002 -0.00084 -0.00086 2.64914 R17 2.65164 0.00003 0.00013 0.00031 0.00043 2.65207 R18 2.63945 0.00006 0.00006 0.00000 0.00006 2.63950 R19 2.05227 -0.00001 -0.00001 0.00019 0.00018 2.05245 R20 2.63571 -0.00004 0.00001 -0.00067 -0.00067 2.63505 R21 2.05377 0.00002 0.00002 0.00003 0.00004 2.05381 R22 2.63967 0.00019 0.00009 0.00029 0.00038 2.64005 R23 2.05362 0.00001 0.00000 -0.00005 -0.00005 2.05357 R24 2.63436 -0.00012 0.00002 -0.00061 -0.00058 2.63377 R25 2.05363 0.00001 0.00001 -0.00002 -0.00002 2.05361 R26 2.05107 0.00016 0.00006 0.00022 0.00028 2.05134 R27 2.65336 -0.00017 0.00024 0.00039 0.00064 2.65399 R28 2.65063 -0.00015 -0.00023 -0.00093 -0.00116 2.64946 R29 2.63420 -0.00002 -0.00005 -0.00073 -0.00079 2.63341 R30 2.05566 0.00018 0.00006 0.00009 0.00015 2.05581 R31 2.64035 0.00031 0.00026 0.00059 0.00085 2.64119 R32 2.05410 0.00003 0.00000 0.00003 0.00003 2.05413 R33 2.63618 0.00030 -0.00014 -0.00083 -0.00098 2.63520 R34 2.05394 0.00001 -0.00001 -0.00008 -0.00008 2.05385 R35 2.64076 -0.00010 0.00025 0.00036 0.00061 2.64137 R36 2.05448 0.00001 0.00000 -0.00003 -0.00003 2.05445 R37 2.05036 0.00072 0.00022 0.00081 0.00102 2.05139 R38 2.05706 -0.00018 0.00010 -0.00061 -0.00051 2.05655 R39 2.05699 -0.00039 0.00008 -0.00146 -0.00138 2.05562 A1 1.87846 0.00120 0.00098 0.00698 0.00795 1.88641 A2 1.81469 -0.00138 -0.00186 -0.00349 -0.00533 1.80937 A3 1.89630 -0.00007 -0.00045 -0.00352 -0.00394 1.89236 A4 1.80158 -0.00059 0.00042 -0.00543 -0.00499 1.79659 A5 1.92243 -0.00032 -0.00083 -0.00208 -0.00291 1.91952 A6 2.13456 0.00122 0.00176 0.00810 0.00986 2.14442 A7 2.05190 0.00124 0.00021 0.00047 0.00068 2.05258 A8 2.14998 -0.00152 -0.00016 0.00074 0.00058 2.15056 A9 2.08111 0.00028 -0.00004 -0.00120 -0.00124 2.07988 A10 2.09902 -0.00020 0.00004 0.00068 0.00071 2.09974 A11 2.07181 0.00005 0.00001 -0.00076 -0.00075 2.07106 A12 2.11222 0.00015 -0.00005 0.00010 0.00006 2.11228 A13 2.09753 0.00002 -0.00000 0.00021 0.00021 2.09773 A14 2.08971 -0.00005 -0.00004 -0.00048 -0.00051 2.08919 A15 2.09595 0.00003 0.00004 0.00027 0.00031 2.09626 A16 2.09233 -0.00000 -0.00005 -0.00074 -0.00078 2.09155 A17 2.09613 0.00001 0.00005 0.00051 0.00056 2.09669 A18 2.09472 -0.00000 -0.00000 0.00022 0.00022 2.09495 A19 2.09666 -0.00004 0.00009 0.00051 0.00060 2.09725 A20 2.09639 0.00012 0.00006 0.00080 0.00086 2.09725 A21 2.09011 -0.00008 -0.00015 -0.00131 -0.00145 2.08866 A22 2.09970 -0.00006 -0.00004 0.00055 0.00050 2.10020 A23 2.09564 -0.00013 0.00008 0.00097 0.00104 2.09668 A24 2.08783 0.00019 -0.00003 -0.00154 -0.00157 2.08625 A25 2.11235 0.00080 0.00034 0.00315 0.00347 2.11582 A26 2.09457 -0.00078 -0.00021 -0.00282 -0.00305 2.09153 A27 2.07626 -0.00002 -0.00011 -0.00034 -0.00046 2.07580 A28 2.10250 0.00005 0.00004 0.00043 0.00047 2.10297 A29 2.09360 0.00012 0.00001 0.00035 0.00036 2.09396 A30 2.08704 -0.00017 -0.00005 -0.00080 -0.00085 2.08619 A31 2.09709 -0.00002 0.00007 0.00002 0.00008 2.09718 A32 2.08913 -0.00004 -0.00011 -0.00050 -0.00061 2.08853 A33 2.09695 0.00006 0.00004 0.00048 0.00052 2.09747 A34 2.08991 -0.00005 -0.00007 -0.00033 -0.00040 2.08951 A35 2.09689 0.00003 0.00003 0.00014 0.00017 2.09706 A36 2.09638 0.00002 0.00005 0.00018 0.00023 2.09661 A37 2.09786 0.00004 -0.00001 0.00025 0.00024 2.09810 A38 2.09637 0.00001 0.00008 0.00018 0.00026 2.09664 A39 2.08894 -0.00005 -0.00007 -0.00043 -0.00050 2.08844 A40 2.10272 -0.00000 0.00008 -0.00000 0.00008 2.10281 A41 2.09483 0.00001 0.00006 0.00055 0.00061 2.09544 A42 2.08559 -0.00001 -0.00014 -0.00055 -0.00069 2.08490 A43 2.03028 0.00111 0.00068 0.00193 0.00259 2.03286 A44 2.18159 -0.00168 -0.00072 -0.00148 -0.00222 2.17937 A45 2.06938 0.00057 0.00014 -0.00002 0.00011 2.06949 A46 2.11092 -0.00040 -0.00016 -0.00071 -0.00088 2.11004 A47 2.08377 -0.00010 0.00061 -0.00029 0.00031 2.08407 A48 2.08826 0.00050 -0.00040 0.00112 0.00070 2.08896 A49 2.09331 0.00006 0.00009 0.00080 0.00088 2.09419 A50 2.09276 -0.00002 -0.00000 -0.00006 -0.00007 2.09270 A51 2.09709 -0.00004 -0.00008 -0.00077 -0.00086 2.09623 A52 2.08967 0.00007 -0.00003 -0.00025 -0.00029 2.08938 A53 2.09723 -0.00008 -0.00008 -0.00047 -0.00056 2.09667 A54 2.09626 0.00000 0.00012 0.00072 0.00084 2.09710 A55 2.09883 -0.00018 -0.00000 -0.00049 -0.00050 2.09833 A56 2.09435 0.00025 0.00015 0.00170 0.00185 2.09620 A57 2.09000 -0.00007 -0.00015 -0.00121 -0.00135 2.08865 A58 2.10410 -0.00013 -0.00001 0.00070 0.00069 2.10479 A59 2.09646 -0.00012 -0.00018 0.00002 -0.00017 2.09629 A60 2.08263 0.00025 0.00020 -0.00073 -0.00054 2.08209 A61 2.02791 -0.00055 -0.00080 -0.00186 -0.00274 2.02517 A62 2.04135 0.00045 -0.00052 0.00675 0.00615 2.04751 A63 1.99235 0.00063 0.00040 0.01194 0.01224 2.00459 D1 -1.46209 -0.00064 -0.00243 -0.03047 -0.03291 -1.49499 D2 1.65779 -0.00056 -0.00173 -0.02978 -0.03152 1.62627 D3 2.91780 0.00015 -0.00249 -0.02556 -0.02803 2.88977 D4 -0.24551 0.00023 -0.00180 -0.02487 -0.02664 -0.27215 D5 0.61928 -0.00038 -0.00311 -0.03096 -0.03409 0.58519 D6 -2.54404 -0.00030 -0.00241 -0.03027 -0.03270 -2.57673 D7 -0.41386 0.00058 0.00216 0.01411 0.01628 -0.39758 D8 2.72476 0.00059 0.00046 0.00910 0.00956 2.73433 D9 1.49849 -0.00077 0.00063 0.01049 0.01112 1.50960 D10 -1.64608 -0.00076 -0.00107 0.00547 0.00440 -1.64168 D11 -2.47846 0.00013 0.00258 0.01541 0.01799 -2.46048 D12 0.66016 0.00014 0.00088 0.01039 0.01127 0.67143 D13 -1.47436 0.00017 0.00446 -0.03767 -0.03319 -1.50755 D14 1.73534 0.00005 0.00302 -0.04524 -0.04221 1.69313 D15 2.84927 -0.00043 0.00389 -0.04205 -0.03817 2.81111 D16 -0.22422 -0.00055 0.00245 -0.04963 -0.04718 -0.27140 D17 0.67544 -0.00032 0.00342 -0.03997 -0.03656 0.63888 D18 -2.39804 -0.00045 0.00197 -0.04754 -0.04558 -2.44362 D19 0.87456 -0.00134 -0.00145 -0.02171 -0.02318 0.85138 D20 -2.97176 -0.00037 -0.00257 0.00595 0.00340 -2.96836 D21 2.92816 -0.00011 -0.00100 -0.01654 -0.01756 2.91060 D22 -0.91816 0.00086 -0.00212 0.01112 0.00902 -0.90914 D23 -1.23714 -0.00027 0.00022 -0.01974 -0.01953 -1.25667 D24 1.19973 0.00070 -0.00090 0.00792 0.00705 1.20678 D25 3.12235 0.00008 0.00061 0.00456 0.00517 3.12752 D26 -0.03610 0.00006 0.00060 0.00585 0.00645 -0.02965 D27 0.00158 0.00003 -0.00006 0.00387 0.00382 0.00540 D28 3.12633 0.00001 -0.00006 0.00516 0.00509 3.13142 D29 -3.11598 -0.00013 -0.00049 -0.00505 -0.00555 -3.12153 D30 0.03271 -0.00007 -0.00063 -0.00139 -0.00202 0.03069 D31 0.00355 -0.00005 0.00022 -0.00433 -0.00411 -0.00056 D32 -3.13095 0.00002 0.00008 -0.00067 -0.00059 -3.13154 D33 -0.00576 -0.00000 -0.00009 -0.00115 -0.00124 -0.00700 D34 3.13700 -0.00002 0.00010 -0.00088 -0.00078 3.13622 D35 -3.13011 0.00001 -0.00008 -0.00246 -0.00254 -3.13265 D36 0.01266 -0.00000 0.00010 -0.00219 -0.00208 0.01057 D37 0.00480 -0.00001 0.00007 -0.00116 -0.00109 0.00370 D38 -3.13927 -0.00000 -0.00006 0.00020 0.00014 -3.13913 D39 -3.13797 0.00001 -0.00012 -0.00143 -0.00155 -3.13953 D40 0.00114 0.00002 -0.00024 -0.00007 -0.00032 0.00083 D41 0.00034 -0.00001 0.00010 0.00070 0.00080 0.00114 D42 3.13426 -0.00000 -0.00008 0.00108 0.00101 3.13526 D43 -3.13878 -0.00001 0.00022 -0.00066 -0.00044 -3.13922 D44 -0.00486 -0.00001 0.00005 -0.00028 -0.00023 -0.00509 D45 -0.00452 0.00003 -0.00024 0.00207 0.00183 -0.00269 D46 3.13000 -0.00003 -0.00010 -0.00157 -0.00166 3.12834 D47 -3.13847 0.00003 -0.00007 0.00168 0.00161 -3.13686 D48 -0.00394 -0.00004 0.00008 -0.00196 -0.00188 -0.00582 D49 -3.13910 -0.00011 -0.00157 -0.01075 -0.01234 3.13174 D50 0.01203 -0.00006 -0.00236 -0.00762 -0.00999 0.00205 D51 0.00543 -0.00012 0.00011 -0.00579 -0.00567 -0.00024 D52 -3.12662 -0.00007 -0.00067 -0.00265 -0.00332 -3.12994 D53 3.13723 0.00011 0.00149 0.00990 0.01137 -3.13459 D54 -0.01462 0.00007 0.00186 0.00982 0.01166 -0.00295 D55 -0.00728 0.00012 -0.00019 0.00499 0.00481 -0.00246 D56 3.12406 0.00008 0.00018 0.00492 0.00511 3.12917 D57 -0.00051 0.00007 -0.00019 0.00366 0.00348 0.00297 D58 -3.13679 0.00005 -0.00023 0.00339 0.00316 -3.13363 D59 3.13158 0.00002 0.00060 0.00055 0.00114 3.13272 D60 -0.00471 -0.00000 0.00056 0.00027 0.00083 -0.00388 D61 -0.00266 -0.00001 0.00033 -0.00065 -0.00032 -0.00298 D62 -3.13971 -0.00002 0.00026 -0.00014 0.00011 -3.13959 D63 3.13361 0.00000 0.00037 -0.00038 -0.00001 3.13360 D64 -0.00344 -0.00000 0.00030 0.00013 0.00043 -0.00302 D65 0.00082 0.00001 -0.00040 -0.00014 -0.00054 0.00027 D66 -3.13641 -0.00001 -0.00040 -0.00102 -0.00143 -3.13784 D67 3.13787 0.00002 -0.00033 -0.00065 -0.00098 3.13689 D68 0.00064 -0.00000 -0.00033 -0.00153 -0.00186 -0.00122 D69 0.00420 -0.00006 0.00033 -0.00207 -0.00174 0.00246 D70 -3.12719 -0.00003 -0.00004 -0.00200 -0.00204 -3.12923 D71 3.14145 -0.00004 0.00033 -0.00119 -0.00086 3.14059 D72 0.01006 -0.00001 -0.00004 -0.00112 -0.00116 0.00890 D73 -3.09684 -0.00007 -0.00063 -0.00798 -0.00863 -3.10547 D74 0.02118 -0.00004 0.00119 -0.00190 -0.00072 0.02046 D75 -0.01877 -0.00005 0.00067 -0.00098 -0.00031 -0.01908 D76 3.09925 -0.00002 0.00249 0.00510 0.00759 3.10685 D77 3.07921 0.00021 0.00172 0.01204 0.01375 3.09295 D78 -0.06067 0.00021 0.00217 0.01733 0.01949 -0.04118 D79 0.00712 0.00006 0.00022 0.00425 0.00447 0.01159 D80 -3.13275 0.00006 0.00068 0.00953 0.01022 -3.12254 D81 0.01687 0.00002 -0.00104 -0.00187 -0.00291 0.01396 D82 -3.13252 -0.00007 -0.00045 -0.00687 -0.00733 -3.13985 D83 -3.10109 -0.00000 -0.00289 -0.00794 -0.01083 -3.11192 D84 0.03270 -0.00010 -0.00230 -0.01295 -0.01525 0.01745 D85 -0.00303 -0.00001 0.00050 0.00148 0.00199 -0.00104 D86 3.13001 -0.00003 0.00085 0.00037 0.00122 3.13124 D87 -3.13680 0.00008 -0.00008 0.00650 0.00641 -3.13039 D88 -0.00376 0.00006 0.00026 0.00539 0.00565 0.00189 D89 -0.00849 0.00002 0.00038 0.00176 0.00214 -0.00635 D90 3.12996 0.00005 0.00026 0.00320 0.00346 3.13342 D91 -3.14153 0.00004 0.00004 0.00287 0.00291 -3.13863 D92 -0.00308 0.00007 -0.00009 0.00432 0.00423 0.00115 D93 0.00637 -0.00005 -0.00074 -0.00467 -0.00542 0.00096 D94 -3.13692 -0.00005 -0.00119 -0.00992 -0.01112 3.13515 D95 -3.13208 -0.00008 -0.00062 -0.00612 -0.00674 -3.13883 D96 0.00781 -0.00007 -0.00107 -0.01137 -0.01244 -0.00463 Item Value Threshold Converged? Maximum Force 0.001682 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.191124 0.001800 NO RMS Displacement 0.035092 0.001200 NO Predicted change in Energy=-1.358890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.156007 -0.003679 -0.165808 2 6 0 0.127672 -0.212565 1.658336 3 6 0 1.320083 -0.607538 2.286772 4 6 0 1.366524 -0.766681 3.671340 5 6 0 0.228708 -0.526085 4.444459 6 6 0 -0.958657 -0.129591 3.827731 7 6 0 -1.011224 0.025377 2.441261 8 1 0 -1.943005 0.322061 1.971214 9 1 0 -1.848894 0.053363 4.423660 10 1 0 0.266622 -0.648220 5.523876 11 1 0 2.293034 -1.077515 4.146893 12 1 0 2.194140 -0.798845 1.671918 13 6 0 0.741201 1.697027 -0.535722 14 6 0 0.631854 2.725238 0.410881 15 6 0 1.092759 4.010698 0.117438 16 6 0 1.664109 4.283447 -1.124953 17 6 0 1.776981 3.264536 -2.074082 18 6 0 1.320645 1.980399 -1.782125 19 1 0 1.424955 1.195203 -2.524384 20 1 0 2.224336 3.468879 -3.043146 21 1 0 2.024354 5.283139 -1.352456 22 1 0 1.008035 4.795963 0.864020 23 1 0 0.196132 2.522122 1.384804 24 6 0 -1.656990 0.066057 -0.631585 25 6 0 -2.294166 -1.165640 -0.853751 26 6 0 -3.630122 -1.219605 -1.246525 27 6 0 -4.349508 -0.037128 -1.440649 28 6 0 -3.724810 1.193088 -1.238385 29 6 0 -2.387288 1.245311 -0.835869 30 1 0 -1.914220 2.211204 -0.688667 31 1 0 -4.276173 2.116901 -1.394916 32 1 0 -5.388774 -0.076365 -1.756302 33 1 0 -4.107724 -2.181856 -1.412469 34 1 0 -1.730959 -2.088253 -0.730947 35 6 0 1.227774 -1.137928 -0.817017 36 1 0 1.105528 -2.163095 -0.472874 37 1 0 1.483310 -1.036339 -1.869471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.836284 0.000000 3 C 2.781163 1.404556 0.000000 4 C 4.095269 2.427753 1.394458 0.000000 5 C 4.640339 2.805527 2.419369 1.396504 0.000000 6 C 4.148094 2.427606 2.792068 2.415949 1.395491 7 C 2.856585 1.402380 2.420628 2.791797 2.419574 8 H 3.013108 2.161347 3.407561 3.876695 3.398915 9 H 5.008602 3.409478 3.878852 3.402553 2.156994 10 H 5.727143 3.892492 3.404449 2.157708 1.086966 11 H 4.931470 3.410256 2.151177 1.086826 2.157328 12 H 2.857186 2.148069 1.085643 2.164180 3.409444 13 C 1.836216 2.972684 3.689525 4.915308 5.477871 14 C 2.829485 3.231258 3.885874 4.833615 5.196477 15 C 4.131944 4.598012 5.107425 5.960580 6.328672 16 C 4.644759 5.506493 5.973270 6.971139 7.497354 17 C 4.117074 5.361101 5.849680 7.030580 7.697878 18 C 2.811660 4.250771 4.822172 6.106458 6.800377 19 H 2.934353 4.599990 5.138881 6.499185 7.277266 20 H 4.961423 6.328741 6.770736 7.984994 8.718170 21 H 5.731430 6.547139 6.959888 7.891234 8.400931 22 H 4.982275 5.146973 5.596375 6.241199 6.461508 23 H 2.964065 2.749186 3.445516 4.173043 4.319041 24 C 1.873171 2.916571 4.222973 5.324496 5.447266 25 C 2.797636 3.617213 4.820493 5.834061 5.902961 26 C 4.120825 4.855241 6.112556 7.025454 6.910777 27 C 4.682521 5.447901 6.809059 7.703096 7.472190 28 C 4.200406 5.020804 6.412482 7.339467 7.133062 29 C 2.911581 3.830337 5.189271 6.201141 6.153303 30 H 3.076512 3.943653 5.221040 6.216168 6.199505 31 H 5.064759 5.843168 7.231560 8.113077 7.834387 32 H 5.768843 6.489181 7.850945 8.693094 8.379008 33 H 4.947526 5.589859 6.754550 7.603632 7.473274 34 H 2.868009 3.561094 4.539604 5.542661 5.750260 35 C 1.690940 2.862499 3.150134 4.505821 5.390326 36 H 2.378857 3.050054 3.175128 4.380936 5.256308 37 H 2.393865 3.868047 4.181491 5.548598 6.457561 6 7 8 9 10 6 C 0.000000 7 C 1.396094 0.000000 8 H 2.149322 1.084980 0.000000 9 H 1.086796 2.152296 2.468915 0.000000 10 H 2.155734 3.404282 4.294799 2.485579 0.000000 11 H 3.402047 3.878617 4.963509 4.302448 2.487312 12 H 3.877572 3.397880 4.296740 4.964319 4.309941 13 C 5.026507 3.837686 3.921763 5.831440 6.514916 14 C 4.728069 3.756514 3.852246 5.421754 6.136475 15 C 5.925924 5.070472 5.124295 6.546554 7.184538 16 C 7.133224 6.164937 6.187900 7.811652 8.395310 17 C 7.337248 6.217279 6.233850 8.104274 8.678698 18 C 6.412314 5.205451 5.243001 7.229883 7.835703 19 H 6.912746 5.653414 5.684711 7.765127 8.337531 20 H 8.383877 7.239149 7.239683 9.165705 9.704484 21 H 8.064139 7.158986 7.169311 8.701501 9.249571 22 H 6.075569 5.415125 5.472688 6.582198 7.204379 23 H 3.785897 2.967751 3.124109 4.417188 5.214207 24 C 4.517903 3.140231 2.630952 5.058902 6.488465 25 C 4.977274 3.731162 3.212008 5.434639 6.891987 26 C 5.837203 4.691309 3.946764 6.078175 7.832587 27 C 6.265959 5.120280 4.190594 6.375843 8.377750 28 C 5.921707 4.718781 3.772936 6.072626 8.065365 29 C 5.067594 3.757842 2.988226 5.419710 7.146681 30 H 5.175932 3.922970 3.262616 5.549453 7.178305 31 H 6.582453 5.454413 4.471684 6.633679 8.726543 32 H 7.128127 6.065709 5.091801 7.123166 9.236423 33 H 6.448884 5.414003 4.733383 6.645217 8.342650 34 H 5.021390 3.879221 3.627155 5.583046 6.722116 35 C 5.231722 4.121015 4.467621 6.192718 6.431994 36 H 5.185673 4.214526 4.630672 6.133298 6.241764 37 H 6.264464 5.092382 5.323133 7.203786 7.502836 11 12 13 14 15 11 H 0.000000 12 H 2.492577 0.000000 13 C 5.659784 3.635117 0.000000 14 C 5.583748 4.055873 1.401867 0.000000 15 C 6.600537 5.173118 2.429668 1.396764 0.000000 16 C 7.545053 5.825213 2.808651 2.419164 1.394406 17 C 7.603963 5.542346 2.428266 2.788763 2.414058 18 C 6.741634 4.518584 1.403416 2.416298 2.789693 19 H 7.101038 4.709227 2.161972 3.403792 3.875125 20 H 8.507120 6.359733 3.409740 3.875475 3.400490 21 H 8.412666 6.794570 3.895348 3.404595 2.155820 22 H 6.850272 5.775934 3.410848 2.152847 1.086832 23 H 4.998352 3.886295 2.160162 1.086110 2.150817 24 C 6.304308 4.570052 2.901822 3.660161 4.866451 25 C 6.786502 5.163180 4.184430 5.029892 6.261705 26 C 8.012049 6.528122 5.302871 6.039306 7.177888 27 C 8.742219 7.286124 5.453577 5.989390 6.959224 28 C 8.388761 6.889966 4.548950 4.903884 5.743357 29 C 7.220031 5.608658 3.175150 3.586054 4.546085 30 H 7.204117 5.613499 2.709064 2.820590 3.595818 31 H 9.168993 7.731234 5.107695 5.264950 5.890595 32 H 9.739619 8.353158 6.497024 6.985242 7.888298 33 H 8.549607 7.151199 6.271083 7.061711 8.230028 34 H 6.403705 4.779408 4.525266 5.482368 6.774242 35 C 5.077286 2.691400 2.890130 4.097182 5.234480 36 H 4.891922 2.765210 3.877786 4.990109 6.201964 37 H 6.070748 3.619823 3.130639 4.480452 5.438099 16 17 18 19 20 16 C 0.000000 17 C 1.397056 0.000000 18 C 2.419478 1.393732 0.000000 19 H 3.398949 2.146820 1.085524 0.000000 20 H 2.157972 1.086724 2.149977 2.465304 0.000000 21 H 1.086700 2.157937 3.404102 4.294638 2.487965 22 H 2.156182 3.401322 3.876495 4.961913 4.301917 23 H 3.399427 3.874810 3.404032 4.307258 4.961522 24 C 5.390685 4.909503 3.722198 3.788937 5.697325 25 C 6.740478 6.139211 4.881219 4.711312 6.832940 26 C 7.637228 7.073128 5.919205 5.746131 7.712613 27 C 7.411520 6.988283 6.028073 6.003128 7.620728 28 C 6.213182 5.937928 5.135380 5.307907 6.620326 29 C 5.072244 4.790781 3.896732 4.169747 5.575248 30 H 4.158001 4.080912 3.422466 3.943628 4.924729 31 H 6.328803 6.198306 5.611856 5.884563 6.841134 32 H 8.315631 7.912689 7.017638 6.973789 8.496126 33 H 8.671613 8.045537 6.850416 6.576581 8.642042 34 H 7.230512 6.539267 5.193380 4.894619 7.202245 35 C 5.447616 4.611240 3.265581 2.897841 5.212624 36 H 6.503471 5.698588 4.350742 3.948277 6.291038 37 H 5.374674 4.315743 3.022383 2.326391 4.714193 21 22 23 24 25 21 H 0.000000 22 H 2.486566 0.000000 23 H 4.296300 2.469970 0.000000 24 C 6.425721 5.631270 3.678606 0.000000 25 C 7.777215 7.028228 4.981195 1.404432 0.000000 26 C 8.618004 7.883778 5.963609 2.433994 1.393543 27 C 8.302959 7.574532 5.932604 2.813341 2.417110 28 C 7.056515 6.308775 4.901147 2.431931 2.785370 29 C 6.002791 5.198555 3.638090 1.402036 2.412815 30 H 5.038825 4.198975 2.974817 2.161268 3.402160 31 H 7.051489 6.340585 5.281340 3.413027 3.872504 32 H 9.156518 8.457235 6.914467 3.900190 3.402604 33 H 9.660855 8.946695 6.962422 3.415990 2.152638 34 H 8.296148 7.578815 5.426384 2.157869 1.087887 35 C 6.492405 6.171323 4.394118 3.131426 3.522241 36 H 7.554092 7.086980 5.121448 3.553282 3.563412 37 H 6.363634 6.458607 4.990970 3.550933 3.913787 26 27 28 29 30 26 C 0.000000 27 C 1.397659 0.000000 28 C 2.414564 1.394486 0.000000 29 C 2.790893 2.420892 1.397753 0.000000 30 H 3.876335 3.398692 2.148718 1.085547 0.000000 31 H 3.401716 2.155762 1.087167 2.154087 2.467084 32 H 2.158640 1.086853 2.156044 3.406309 4.294804 33 H 1.087000 2.158497 3.401055 3.877865 4.963298 34 H 2.151091 3.401116 3.873001 3.399180 4.303569 35 C 4.877531 5.718982 5.489925 4.329994 4.594049 36 H 4.890306 5.934117 5.931453 4.893747 5.319769 37 H 5.154497 5.933303 5.700275 4.610400 4.846034 31 32 33 34 35 31 H 0.000000 32 H 2.485738 0.000000 33 H 4.302092 2.488454 0.000000 34 H 4.960069 4.298680 2.474317 0.000000 35 C 6.420382 6.766674 5.469176 3.108799 0.000000 36 H 6.937667 6.941007 5.297281 2.849186 1.088277 37 H 6.583294 6.939733 5.725445 3.568513 1.087786 36 37 36 H 0.000000 37 H 1.833789 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.019301 0.048731 0.976368 2 6 0 -1.593390 0.626129 0.227507 3 6 0 -2.223217 1.737118 0.812145 4 6 0 -3.412278 2.233300 0.278807 5 6 0 -3.981369 1.633494 -0.846622 6 6 0 -3.359452 0.531717 -1.435437 7 6 0 -2.171950 0.028081 -0.901332 8 1 0 -1.703667 -0.836584 -1.359858 9 1 0 -3.800801 0.057187 -2.307880 10 1 0 -4.907048 2.022480 -1.262920 11 1 0 -3.893933 3.090394 0.742044 12 1 0 -1.773356 2.187766 1.691441 13 6 0 1.352264 1.025740 0.244280 14 6 0 1.212775 1.654463 -1.000904 15 6 0 2.262091 2.403694 -1.538062 16 6 0 3.462205 2.529863 -0.839366 17 6 0 3.609622 1.906574 0.402224 18 6 0 2.562690 1.161178 0.941490 19 1 0 2.686429 0.691661 1.912368 20 1 0 4.540793 2.003410 0.954050 21 1 0 4.277851 3.114337 -1.256532 22 1 0 2.136717 2.891599 -2.501096 23 1 0 0.279534 1.569826 -1.550023 24 6 0 0.229967 -1.650218 0.227898 25 6 0 -0.394063 -2.722234 0.886531 26 6 0 -0.234682 -4.030552 0.433910 27 6 0 0.568385 -4.291500 -0.679841 28 6 0 1.206179 -3.238081 -1.334148 29 6 0 1.038167 -1.925436 -0.884205 30 1 0 1.546566 -1.117555 -1.401187 31 1 0 1.838390 -3.434634 -2.196475 32 1 0 0.702035 -5.312026 -1.029002 33 1 0 -0.726436 -4.847954 0.955062 34 1 0 -0.997766 -2.527631 1.770369 35 6 0 -0.091925 0.314851 2.644655 36 1 0 -0.994119 -0.031888 3.144821 37 1 0 0.826197 0.179542 3.212125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3262088 0.3185439 0.2051741 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.9374240121 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.80D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997993 0.000509 -0.000706 0.063324 Ang= 7.26 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.54932510 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0080 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 15 0.001671380 0.000532962 0.000179447 2 6 0.000594495 -0.000317445 -0.000030438 3 6 -0.000122405 -0.000273871 0.000015005 4 6 0.000070388 -0.000010851 0.000009719 5 6 0.000021590 0.000019443 0.000115022 6 6 -0.000176106 0.000080181 -0.000004063 7 6 -0.000144088 0.000119671 -0.000267445 8 1 -0.000324258 0.000094289 -0.000443136 9 1 -0.000004070 0.000019792 0.000017736 10 1 0.000016738 -0.000014018 0.000017117 11 1 -0.000001183 -0.000038649 0.000009974 12 1 -0.000021625 0.000039174 -0.000048084 13 6 -0.000236486 0.000301966 -0.000127742 14 6 0.000054255 -0.000109367 0.000099617 15 6 -0.000074331 0.000145470 0.000115104 16 6 0.000112483 0.000092679 -0.000053580 17 6 -0.000036708 -0.000033704 -0.000069423 18 6 -0.000130580 -0.000125246 -0.000038543 19 1 0.000018373 -0.000082367 -0.000032972 20 1 0.000023983 0.000024557 -0.000009647 21 1 -0.000005595 0.000023680 -0.000033370 22 1 -0.000031643 0.000012794 -0.000007267 23 1 0.000066055 0.000025040 0.000031952 24 6 -0.000676145 -0.001962647 -0.000038414 25 6 -0.000039191 0.000118441 0.000255224 26 6 -0.000377422 0.000215971 -0.000133790 27 6 -0.000033053 -0.000637243 -0.000052184 28 6 0.000371695 0.000526574 0.000275086 29 6 -0.000128548 0.000570331 0.000070197 30 1 0.000239020 0.000264238 0.000194166 31 1 0.000010438 0.000007432 -0.000073160 32 1 -0.000026714 0.000006689 -0.000026513 33 1 -0.000047566 -0.000031864 0.000105657 34 1 0.000496567 0.000143612 -0.000239950 35 6 -0.001833982 -0.000175120 -0.000546039 36 1 0.000340050 0.000294112 0.000353897 37 1 0.000364190 0.000133292 0.000410840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001962647 RMS 0.000369371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001832466 RMS 0.000282526 Search for a local minimum. Step number 12 out of a maximum of 208 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 10 11 12 DE= -2.02D-04 DEPred=-1.36D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 4.0363D+00 4.3689D-01 Trust test= 1.48D+00 RLast= 1.46D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00246 0.00571 0.00838 0.01371 0.01456 Eigenvalues --- 0.01492 0.01723 0.01760 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01769 0.01774 Eigenvalues --- 0.01832 0.01856 0.01878 0.01984 0.02164 Eigenvalues --- 0.03800 0.04292 0.06142 0.08515 0.08966 Eigenvalues --- 0.14911 0.15955 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16008 0.16019 0.16034 0.16051 Eigenvalues --- 0.16083 0.16271 0.16751 0.19384 0.21994 Eigenvalues --- 0.21996 0.22003 0.22010 0.22043 0.22056 Eigenvalues --- 0.23104 0.23517 0.23571 0.23841 0.24171 Eigenvalues --- 0.24788 0.26309 0.26374 0.32809 0.34725 Eigenvalues --- 0.34807 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34838 0.34850 0.34990 0.35179 Eigenvalues --- 0.37830 0.38269 0.38290 0.38403 0.38614 Eigenvalues --- 0.39028 0.41115 0.41735 0.41768 0.41787 Eigenvalues --- 0.41789 0.41790 0.41790 0.41847 0.41883 Eigenvalues --- 0.41975 0.42145 0.44445 0.45954 0.57393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-2.05466709D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.63518 -1.80446 0.16928 Iteration 1 RMS(Cart)= 0.06358630 RMS(Int)= 0.00132863 Iteration 2 RMS(Cart)= 0.00236077 RMS(Int)= 0.00006288 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00006286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47007 -0.00057 0.00337 -0.00167 0.00170 3.47177 R2 3.46995 0.00020 0.00420 -0.00069 0.00351 3.47345 R3 3.53978 0.00009 -0.00388 0.00346 -0.00041 3.53936 R4 3.19541 -0.00097 0.00579 -0.00587 -0.00008 3.19533 R5 2.65423 -0.00016 0.00100 -0.00052 0.00048 2.65471 R6 2.65011 -0.00003 -0.00092 0.00092 0.00000 2.65012 R7 2.63514 0.00013 -0.00100 0.00094 -0.00006 2.63508 R8 2.05157 0.00000 -0.00024 0.00014 -0.00010 2.05146 R9 2.63901 0.00027 0.00025 0.00023 0.00049 2.63950 R10 2.05380 0.00001 0.00001 0.00005 0.00006 2.05386 R11 2.63710 0.00026 -0.00121 0.00115 -0.00007 2.63703 R12 2.05407 0.00002 -0.00010 0.00009 -0.00001 2.05406 R13 2.63823 0.00003 0.00011 0.00029 0.00040 2.63864 R14 2.05375 0.00002 0.00003 0.00003 0.00007 2.05382 R15 2.05031 0.00050 0.00052 -0.00026 0.00026 2.05058 R16 2.64914 0.00012 -0.00136 0.00105 -0.00031 2.64884 R17 2.65207 -0.00000 0.00044 0.00024 0.00068 2.65275 R18 2.63950 0.00017 -0.00003 0.00081 0.00079 2.64029 R19 2.05245 -0.00000 0.00032 -0.00033 -0.00001 2.05244 R20 2.63505 0.00018 -0.00110 0.00101 -0.00009 2.63496 R21 2.05381 0.00001 0.00004 0.00000 0.00005 2.05386 R22 2.64005 0.00011 0.00044 0.00001 0.00044 2.64050 R23 2.05357 0.00003 -0.00009 0.00012 0.00003 2.05359 R24 2.63377 0.00008 -0.00100 0.00090 -0.00010 2.63367 R25 2.05361 0.00002 -0.00004 0.00011 0.00007 2.05368 R26 2.05134 0.00008 0.00033 -0.00013 0.00019 2.05154 R27 2.65399 -0.00049 0.00053 -0.00094 -0.00040 2.65360 R28 2.64946 0.00037 -0.00141 0.00209 0.00069 2.65016 R29 2.63341 0.00029 -0.00117 0.00137 0.00020 2.63361 R30 2.05581 0.00011 0.00011 -0.00007 0.00004 2.05585 R31 2.64119 -0.00004 0.00083 -0.00076 0.00006 2.64126 R32 2.05413 0.00003 0.00004 0.00007 0.00011 2.05424 R33 2.63520 0.00068 -0.00130 0.00187 0.00056 2.63576 R34 2.05385 0.00003 -0.00012 0.00015 0.00003 2.05389 R35 2.64137 -0.00022 0.00048 -0.00018 0.00030 2.64167 R36 2.05445 0.00001 -0.00005 0.00006 0.00000 2.05445 R37 2.05139 0.00037 0.00121 -0.00096 0.00026 2.05164 R38 2.05655 -0.00020 -0.00104 -0.00027 -0.00131 2.05524 R39 2.05562 -0.00030 -0.00243 0.00013 -0.00230 2.05332 A1 1.88641 0.00040 0.01093 -0.00198 0.00895 1.89536 A2 1.80937 -0.00087 -0.00478 0.00166 -0.00312 1.80625 A3 1.89236 0.00035 -0.00550 0.00234 -0.00319 1.88917 A4 1.79659 0.00005 -0.00904 0.00631 -0.00272 1.79388 A5 1.91952 0.00004 -0.00300 0.00361 0.00063 1.92015 A6 2.14442 0.00004 0.01240 -0.01148 0.00092 2.14534 A7 2.05258 0.00140 0.00068 0.00229 0.00297 2.05554 A8 2.15056 -0.00183 0.00128 -0.00321 -0.00194 2.14861 A9 2.07988 0.00043 -0.00195 0.00104 -0.00092 2.07896 A10 2.09974 -0.00027 0.00109 -0.00062 0.00046 2.10020 A11 2.07106 0.00007 -0.00125 0.00040 -0.00085 2.07021 A12 2.11228 0.00020 0.00019 0.00025 0.00044 2.11272 A13 2.09773 0.00001 0.00034 -0.00005 0.00029 2.09802 A14 2.08919 0.00001 -0.00076 0.00037 -0.00038 2.08881 A15 2.09626 -0.00001 0.00041 -0.00032 0.00009 2.09635 A16 2.09155 0.00008 -0.00118 0.00057 -0.00062 2.09093 A17 2.09669 -0.00006 0.00082 -0.00052 0.00030 2.09699 A18 2.09495 -0.00002 0.00037 -0.00005 0.00032 2.09526 A19 2.09725 -0.00014 0.00079 -0.00061 0.00018 2.09743 A20 2.09725 0.00006 0.00128 -0.00055 0.00073 2.09798 A21 2.08866 0.00008 -0.00207 0.00113 -0.00093 2.08773 A22 2.10020 -0.00011 0.00091 -0.00032 0.00059 2.10079 A23 2.09668 -0.00020 0.00154 -0.00084 0.00070 2.09738 A24 2.08625 0.00031 -0.00250 0.00121 -0.00129 2.08497 A25 2.11582 0.00030 0.00497 -0.00095 0.00403 2.11985 A26 2.09153 -0.00037 -0.00453 0.00100 -0.00353 2.08799 A27 2.07580 0.00006 -0.00052 -0.00004 -0.00057 2.07523 A28 2.10297 -0.00003 0.00068 -0.00030 0.00037 2.10334 A29 2.09396 0.00006 0.00056 -0.00020 0.00036 2.09432 A30 2.08619 -0.00003 -0.00130 0.00060 -0.00070 2.08549 A31 2.09718 -0.00003 -0.00001 0.00010 0.00010 2.09727 A32 2.08853 0.00002 -0.00077 0.00038 -0.00038 2.08814 A33 2.09747 0.00002 0.00077 -0.00049 0.00029 2.09776 A34 2.08951 -0.00001 -0.00050 0.00010 -0.00041 2.08910 A35 2.09706 0.00003 0.00022 0.00016 0.00038 2.09744 A36 2.09661 -0.00002 0.00028 -0.00025 0.00003 2.09664 A37 2.09810 0.00002 0.00041 -0.00018 0.00023 2.09834 A38 2.09664 -0.00004 0.00026 -0.00041 -0.00015 2.09649 A39 2.08844 0.00001 -0.00067 0.00059 -0.00008 2.08835 A40 2.10281 -0.00001 -0.00004 0.00032 0.00028 2.10308 A41 2.09544 -0.00002 0.00087 -0.00036 0.00051 2.09595 A42 2.08490 0.00003 -0.00084 0.00007 -0.00077 2.08413 A43 2.03286 0.00060 0.00280 -0.00203 0.00068 2.03355 A44 2.17937 -0.00110 -0.00211 0.00217 -0.00003 2.17934 A45 2.06949 0.00051 -0.00010 0.00037 0.00023 2.06972 A46 2.11004 -0.00018 -0.00110 0.00084 -0.00024 2.10980 A47 2.08407 -0.00034 -0.00079 -0.00193 -0.00272 2.08135 A48 2.08896 0.00052 0.00199 0.00099 0.00298 2.09194 A49 2.09419 -0.00007 0.00126 -0.00094 0.00032 2.09451 A50 2.09270 0.00004 -0.00010 0.00040 0.00029 2.09299 A51 2.09623 0.00004 -0.00124 0.00065 -0.00059 2.09564 A52 2.08938 0.00013 -0.00041 0.00048 0.00007 2.08945 A53 2.09667 -0.00006 -0.00073 0.00011 -0.00062 2.09605 A54 2.09710 -0.00007 0.00113 -0.00058 0.00055 2.09765 A55 2.09833 -0.00011 -0.00081 0.00042 -0.00039 2.09794 A56 2.09620 0.00005 0.00271 -0.00146 0.00126 2.09746 A57 2.08865 0.00006 -0.00190 0.00103 -0.00087 2.08778 A58 2.10479 -0.00027 0.00115 -0.00111 0.00005 2.10484 A59 2.09629 -0.00000 0.00011 0.00082 0.00091 2.09720 A60 2.08209 0.00027 -0.00130 0.00034 -0.00098 2.08111 A61 2.02517 -0.00001 -0.00279 0.00507 0.00183 2.02700 A62 2.04751 0.00033 0.01116 -0.00001 0.01071 2.05821 A63 2.00459 0.00007 0.01917 -0.00316 0.01546 2.02005 D1 -1.49499 -0.00036 -0.04869 0.00801 -0.04068 -1.53567 D2 1.62627 -0.00031 -0.04788 0.01492 -0.03296 1.59331 D3 2.88977 -0.00020 -0.04058 0.00101 -0.03959 2.85018 D4 -0.27215 -0.00014 -0.03978 0.00791 -0.03187 -0.30402 D5 0.58519 0.00011 -0.04918 0.01251 -0.03666 0.54853 D6 -2.57673 0.00016 -0.04837 0.01942 -0.02895 -2.60568 D7 -0.39758 0.00055 0.02206 0.01160 0.03368 -0.36389 D8 2.73433 0.00059 0.01467 0.01230 0.02698 2.76131 D9 1.50960 -0.00025 0.01685 0.01542 0.03224 1.54185 D10 -1.64168 -0.00021 0.00945 0.01612 0.02554 -1.61614 D11 -2.46048 -0.00014 0.02397 0.00790 0.03188 -2.42859 D12 0.67143 -0.00010 0.01657 0.00860 0.02518 0.69661 D13 -1.50755 -0.00001 -0.06368 -0.00709 -0.07076 -1.57832 D14 1.69313 -0.00012 -0.07538 -0.01747 -0.09284 1.60029 D15 2.81111 -0.00016 -0.07062 -0.00778 -0.07842 2.73268 D16 -0.27140 -0.00028 -0.08232 -0.01816 -0.10050 -0.37190 D17 0.63888 -0.00030 -0.06699 -0.01044 -0.07741 0.56147 D18 -2.44362 -0.00041 -0.07869 -0.02082 -0.09949 -2.54311 D19 0.85138 -0.00084 -0.03485 -0.00128 -0.03622 0.81516 D20 -2.96836 -0.00026 0.01097 0.00022 0.01130 -2.95707 D21 2.91060 -0.00013 -0.02660 -0.00023 -0.02693 2.88367 D22 -0.90914 0.00046 0.01923 0.00127 0.02058 -0.88856 D23 -1.25667 0.00002 -0.03241 0.00301 -0.02949 -1.28616 D24 1.20678 0.00060 0.01342 0.00451 0.01802 1.22480 D25 3.12752 -0.00001 0.00717 -0.00288 0.00430 3.13182 D26 -0.02965 0.00001 0.00927 -0.00064 0.00864 -0.02101 D27 0.00540 -0.00003 0.00636 -0.00944 -0.00308 0.00232 D28 3.13142 -0.00002 0.00846 -0.00720 0.00126 3.13268 D29 -3.12153 -0.00001 -0.00803 0.00589 -0.00213 -3.12366 D30 0.03069 -0.00002 -0.00197 0.00014 -0.00182 0.02887 D31 -0.00056 0.00006 -0.00718 0.01291 0.00572 0.00516 D32 -3.13154 0.00004 -0.00112 0.00716 0.00604 -3.12550 D33 -0.00700 -0.00001 -0.00184 0.00092 -0.00092 -0.00792 D34 3.13622 -0.00001 -0.00149 0.00198 0.00049 3.13671 D35 -3.13265 -0.00003 -0.00398 -0.00137 -0.00535 -3.13799 D36 0.01057 -0.00002 -0.00363 -0.00032 -0.00394 0.00663 D37 0.00370 0.00003 -0.00193 0.00424 0.00230 0.00600 D38 -3.13913 0.00001 0.00035 -0.00029 0.00006 -3.13907 D39 -3.13953 0.00003 -0.00229 0.00318 0.00089 -3.13864 D40 0.00083 0.00001 -0.00000 -0.00135 -0.00135 -0.00052 D41 0.00114 -0.00000 0.00110 -0.00076 0.00034 0.00148 D42 3.13526 -0.00002 0.00181 -0.00352 -0.00171 3.13355 D43 -3.13922 0.00002 -0.00118 0.00376 0.00258 -3.13664 D44 -0.00509 0.00001 -0.00047 0.00100 0.00053 -0.00456 D45 -0.00269 -0.00004 0.00349 -0.00789 -0.00439 -0.00708 D46 3.12834 -0.00003 -0.00251 -0.00219 -0.00469 3.12365 D47 -3.13686 -0.00003 0.00278 -0.00514 -0.00236 -3.13922 D48 -0.00582 -0.00002 -0.00323 0.00056 -0.00266 -0.00848 D49 3.13174 0.00008 -0.01686 0.01323 -0.00365 3.12809 D50 0.00205 0.00006 -0.01136 0.00390 -0.00747 -0.00542 D51 -0.00024 0.00004 -0.00952 0.01254 0.00302 0.00277 D52 -3.12994 0.00002 -0.00401 0.00321 -0.00080 -3.13074 D53 -3.13459 -0.00006 0.01546 -0.01069 0.00475 -3.12984 D54 -0.00295 -0.00005 0.01516 -0.00716 0.00799 0.00503 D55 -0.00246 -0.00002 0.00826 -0.01001 -0.00175 -0.00421 D56 3.12917 -0.00001 0.00796 -0.00648 0.00148 3.13065 D57 0.00297 -0.00004 0.00607 -0.00948 -0.00341 -0.00044 D58 -3.13363 -0.00004 0.00565 -0.00879 -0.00314 -3.13677 D59 3.13272 -0.00002 0.00060 -0.00020 0.00040 3.13312 D60 -0.00388 -0.00002 0.00018 0.00049 0.00067 -0.00321 D61 -0.00298 0.00001 -0.00122 0.00368 0.00247 -0.00051 D62 -3.13959 -0.00000 -0.00035 0.00165 0.00130 -3.13829 D63 3.13360 0.00001 -0.00080 0.00299 0.00220 3.13579 D64 -0.00302 -0.00000 0.00007 0.00096 0.00103 -0.00199 D65 0.00027 0.00001 -0.00004 -0.00116 -0.00120 -0.00093 D66 -3.13784 0.00000 -0.00149 -0.00033 -0.00183 -3.13966 D67 3.13689 0.00002 -0.00090 0.00087 -0.00003 3.13686 D68 -0.00122 0.00002 -0.00235 0.00170 -0.00066 -0.00188 D69 0.00246 -0.00000 -0.00354 0.00441 0.00086 0.00332 D70 -3.12923 -0.00001 -0.00326 0.00090 -0.00236 -3.13159 D71 3.14059 0.00000 -0.00210 0.00358 0.00148 -3.14111 D72 0.00890 -0.00001 -0.00181 0.00008 -0.00174 0.00716 D73 -3.10547 -0.00007 -0.01278 -0.00524 -0.01801 -3.12348 D74 0.02046 -0.00020 -0.00369 -0.01267 -0.01637 0.00409 D75 -0.01908 -0.00003 -0.00192 0.00452 0.00261 -0.01647 D76 3.10685 -0.00015 0.00717 -0.00290 0.00425 3.11110 D77 3.09295 0.00012 0.01885 0.00607 0.02491 3.11787 D78 -0.04118 0.00004 0.02729 0.00030 0.02759 -0.01359 D79 0.01159 0.00001 0.00684 -0.00444 0.00240 0.01399 D80 -3.12254 -0.00007 0.01528 -0.01021 0.00507 -3.11746 D81 0.01396 0.00003 -0.00257 -0.00268 -0.00525 0.00871 D82 -3.13985 0.00002 -0.01103 0.00771 -0.00332 3.14001 D83 -3.11192 0.00016 -0.01162 0.00479 -0.00685 -3.11877 D84 0.01745 0.00016 -0.02008 0.01518 -0.00492 0.01252 D85 -0.00104 -0.00002 0.00219 0.00066 0.00284 0.00180 D86 3.13124 -0.00002 0.00022 0.00310 0.00332 3.13455 D87 -3.13039 -0.00001 0.01067 -0.00975 0.00091 -3.12948 D88 0.00189 -0.00002 0.00869 -0.00731 0.00138 0.00327 D89 -0.00635 0.00000 0.00270 -0.00057 0.00213 -0.00422 D90 3.13342 -0.00001 0.00512 -0.00468 0.00044 3.13387 D91 -3.13863 0.00000 0.00468 -0.00302 0.00166 -3.13697 D92 0.00115 -0.00001 0.00710 -0.00713 -0.00003 0.00112 D93 0.00096 0.00001 -0.00729 0.00252 -0.00478 -0.00382 D94 3.13515 0.00008 -0.01566 0.00824 -0.00742 3.12773 D95 -3.13883 0.00002 -0.00971 0.00661 -0.00310 3.14126 D96 -0.00463 0.00010 -0.01808 0.01233 -0.00575 -0.01038 Item Value Threshold Converged? Maximum Force 0.001832 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.350258 0.001800 NO RMS Displacement 0.063975 0.001200 NO Predicted change in Energy=-1.063710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.165789 0.001435 -0.159338 2 6 0 0.123766 -0.202768 1.665978 3 6 0 1.297764 -0.637671 2.303227 4 6 0 1.328889 -0.799469 3.687884 5 6 0 0.194444 -0.520940 4.453652 6 6 0 -0.974896 -0.086373 3.828278 7 6 0 -1.013040 0.068399 2.441101 8 1 0 -1.933369 0.390882 1.965199 9 1 0 -1.863681 0.125057 4.416975 10 1 0 0.220492 -0.645149 5.533178 11 1 0 2.241472 -1.140869 4.169436 12 1 0 2.170403 -0.853298 1.694534 13 6 0 0.743739 1.702981 -0.545631 14 6 0 0.662522 2.735269 0.399124 15 6 0 1.122574 4.017770 0.089845 16 6 0 1.668779 4.282413 -1.165489 17 6 0 1.754579 3.258881 -2.112823 18 6 0 1.297807 1.978509 -1.805664 19 1 0 1.379439 1.190899 -2.548356 20 1 0 2.180697 3.457054 -3.092719 21 1 0 2.029463 5.279117 -1.405144 22 1 0 1.056866 4.806554 0.834665 23 1 0 0.246336 2.539365 1.383012 24 6 0 -1.645002 0.061097 -0.634124 25 6 0 -2.253131 -1.166619 -0.941911 26 6 0 -3.591082 -1.225400 -1.327507 27 6 0 -4.343466 -0.051302 -1.422163 28 6 0 -3.748702 1.176356 -1.131419 29 6 0 -2.407337 1.233249 -0.741991 30 1 0 -1.956590 2.198352 -0.531961 31 1 0 -4.324973 2.094910 -1.209568 32 1 0 -5.385195 -0.094822 -1.729074 33 1 0 -4.045674 -2.184186 -1.563670 34 1 0 -1.663901 -2.079646 -0.889609 35 6 0 1.245308 -1.134606 -0.794307 36 1 0 1.145266 -2.151308 -0.421274 37 1 0 1.525893 -1.041034 -1.839845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837183 0.000000 3 C 2.784609 1.404812 0.000000 4 C 4.098214 2.428266 1.394425 0.000000 5 C 4.642561 2.806663 2.419766 1.396762 0.000000 6 C 4.148489 2.428199 2.791898 2.415707 1.395456 7 C 2.855942 1.402382 2.420198 2.791468 2.419856 8 H 3.011942 2.161888 3.407698 3.876455 3.398736 9 H 5.007661 3.409604 3.878713 3.402767 2.157438 10 H 5.729380 3.893622 3.404872 2.158117 1.086960 11 H 4.934734 3.410574 2.150937 1.086855 2.157640 12 H 2.861099 2.147726 1.085588 2.164367 3.409928 13 C 1.838072 2.984537 3.728484 4.952505 5.499126 14 C 2.834161 3.244570 3.925030 4.873844 5.221225 15 C 4.136239 4.614624 5.157798 6.016165 6.364286 16 C 4.647375 5.524592 6.031324 7.035359 7.537945 17 C 4.117197 5.377908 5.907054 7.092222 7.735610 18 C 2.810813 4.264813 4.871076 6.156069 6.829618 19 H 2.931753 4.612985 5.185383 6.546358 7.304979 20 H 4.960431 6.345901 6.831001 8.051095 8.758845 21 H 5.734042 6.566165 7.021095 7.961089 8.445913 22 H 4.987107 5.162855 5.643961 6.296217 6.497926 23 H 2.970929 2.759418 3.470714 4.199067 4.335550 24 C 1.872951 2.913526 4.216180 5.316422 5.441304 25 C 2.797847 3.657832 4.839376 5.865208 5.959834 26 C 4.121144 4.879224 6.117881 7.038585 6.946097 27 C 4.683043 5.432837 6.785708 7.671241 7.438978 28 C 4.201026 4.972265 6.368226 7.274028 7.044305 29 C 2.911671 3.777161 5.147958 6.141263 6.069691 30 H 3.077302 3.863185 5.164508 6.130937 6.072713 31 H 5.064836 5.774026 7.170906 8.020512 7.703237 32 H 5.769468 6.471992 7.824070 8.655569 8.339068 33 H 4.948283 5.633904 6.774727 7.640823 7.546731 34 H 2.865652 3.639979 4.587478 5.616857 5.868002 35 C 1.690898 2.859926 3.137581 4.495480 5.387205 36 H 2.379556 3.032637 3.120458 4.329707 5.227530 37 H 2.400152 3.867744 4.168908 5.536511 6.453787 6 7 8 9 10 6 C 0.000000 7 C 1.396306 0.000000 8 H 2.148838 1.085119 0.000000 9 H 1.086832 2.151948 2.467128 0.000000 10 H 2.155890 3.404657 4.294525 2.486544 0.000000 11 H 3.401966 3.878314 4.963287 4.303036 2.487949 12 H 3.877363 3.397234 4.296765 4.964141 4.310530 13 C 5.028577 3.831279 3.897792 5.823740 6.537540 14 C 4.733064 3.753581 3.832414 5.416459 6.162883 15 C 5.934581 5.068213 5.100006 6.541788 7.224018 16 C 7.142340 6.160970 6.157978 7.805497 8.441003 17 C 7.344211 6.211047 6.201342 8.096352 8.721020 18 C 6.416402 5.198417 5.213489 7.221601 7.867832 19 H 6.916342 5.646117 5.655697 7.756911 8.368119 20 H 8.391296 7.232296 7.204824 9.157221 9.750722 21 H 8.074860 7.155557 7.138494 8.695859 9.301054 22 H 6.085270 5.414357 5.451402 6.578674 7.245454 23 H 3.790150 2.968375 3.115451 4.414293 5.231221 24 C 4.514845 3.139496 2.635980 5.056234 6.481856 25 C 5.055247 3.808919 3.313509 5.526097 6.951080 26 C 5.892702 4.745800 4.025207 6.148716 7.869802 27 C 6.238239 5.102046 4.180708 6.346335 8.340211 28 C 5.821261 4.634038 3.674432 5.953420 7.968013 29 C 4.967963 3.665108 2.874562 5.304581 7.057734 30 H 5.019500 3.777047 3.082742 5.366484 7.043514 31 H 6.431245 5.329449 4.324654 6.449516 8.581013 32 H 7.094715 6.044232 5.079239 7.086841 9.190587 33 H 6.550085 5.505379 4.852394 6.772135 8.422236 34 H 5.167817 4.016385 3.784977 5.749823 6.845503 35 C 5.234157 4.124951 4.477273 6.197582 6.428599 36 H 5.178585 4.216464 4.651449 6.135491 6.211218 37 H 6.268409 5.099365 5.338093 7.210879 7.498151 11 12 13 14 15 11 H 0.000000 12 H 2.492567 0.000000 13 C 5.706360 3.686228 0.000000 14 C 5.633185 4.102390 1.401705 0.000000 15 C 6.671323 5.234528 2.430142 1.397180 0.000000 16 C 7.628983 5.899736 2.809518 2.419550 1.394359 17 C 7.685157 5.619510 2.428726 2.788662 2.413936 18 C 6.806088 4.586059 1.403776 2.416063 2.789668 19 H 7.163028 4.775613 2.162694 3.403922 3.875213 20 H 8.595551 6.441819 3.410172 3.875410 3.400403 21 H 8.505122 6.872727 3.896228 3.405154 2.156022 22 H 6.920681 5.832090 3.411075 2.153004 1.086856 23 H 5.028802 3.912703 2.160234 1.086105 2.150757 24 C 6.294727 4.562464 2.899948 3.680145 4.882507 25 C 6.806467 5.159134 4.168079 5.052142 6.271985 26 C 8.015124 6.516587 5.289369 6.063110 7.191542 27 C 8.707155 7.265500 5.452107 6.011820 6.980051 28 C 8.327711 6.865953 4.560977 4.922568 5.770135 29 C 7.167285 5.589816 3.191941 3.603088 4.572284 30 H 7.132830 5.594812 2.745425 2.831068 3.630176 31 H 9.084170 7.701666 5.127014 5.279494 5.921287 32 H 9.698076 8.329672 6.495881 7.008104 7.910306 33 H 8.572352 7.143302 6.251796 7.086657 8.240701 34 H 6.459658 4.783682 4.497035 5.500589 6.775120 35 C 5.062720 2.670069 2.892285 4.091436 5.229127 36 H 4.826726 2.685587 3.877142 4.978426 6.190257 37 H 6.052560 3.597565 3.133109 4.474244 5.429353 16 17 18 19 20 16 C 0.000000 17 C 1.397291 0.000000 18 C 2.419797 1.393679 0.000000 19 H 3.399043 2.146384 1.085626 0.000000 20 H 2.158123 1.086760 2.149908 2.464508 0.000000 21 H 1.086713 2.158176 3.404372 4.294530 2.488112 22 H 2.156335 3.401438 3.876497 4.962041 4.302151 23 H 3.399473 3.874707 3.404086 4.307892 4.961459 24 C 5.392866 4.895868 3.702580 3.753396 5.675667 25 C 6.717390 6.084228 4.821521 4.618888 6.757453 26 C 7.617637 7.021509 5.864717 5.659952 7.639030 27 C 7.415798 6.972838 6.007592 5.963474 7.593683 28 C 6.244827 5.965414 5.154155 5.320316 6.648764 29 C 5.107981 4.827412 3.926181 4.195762 5.614382 30 H 4.229417 4.170925 3.501678 4.026152 5.025829 31 H 6.380610 6.255530 5.655487 5.928736 6.908360 32 H 8.320839 7.897528 6.997648 6.934304 8.468652 33 H 8.638890 7.973172 6.777859 6.464724 8.539864 34 H 7.187396 6.456169 5.106808 4.765483 7.091521 35 C 5.446209 4.615254 3.273695 2.915931 5.219290 36 H 6.497744 5.701117 4.358347 3.968584 6.297813 37 H 5.367892 4.314636 3.028338 2.346266 4.715003 21 22 23 24 25 21 H 0.000000 22 H 2.487168 0.000000 23 H 4.296463 2.469371 0.000000 24 C 6.428367 5.654803 3.713194 0.000000 25 C 7.752594 7.056282 5.038543 1.404222 0.000000 26 C 8.596819 7.915989 6.020477 2.433738 1.393647 27 C 8.308302 7.606289 5.970498 2.813423 2.417452 28 C 7.091880 6.335402 4.913297 2.432419 2.786068 29 C 6.041027 5.220638 3.641916 1.402402 2.413113 30 H 5.112942 4.213230 2.938757 2.162264 3.402797 31 H 7.110294 6.363655 5.274076 3.413177 3.873208 32 H 9.163040 8.490960 6.952565 3.900291 3.402675 33 H 9.624620 8.981001 7.029667 3.415930 2.152960 34 H 8.249734 7.602332 5.490817 2.156017 1.087909 35 C 6.490290 6.163315 4.385969 3.131973 3.501698 36 H 7.547252 7.070859 5.105481 3.567300 3.576280 37 H 6.355066 6.447270 4.984308 3.566936 3.886268 26 27 28 29 30 26 C 0.000000 27 C 1.397693 0.000000 28 C 2.414896 1.394783 0.000000 29 C 2.790885 2.421013 1.397910 0.000000 30 H 3.876408 3.398614 2.148370 1.085683 0.000000 31 H 3.402493 2.156795 1.087169 2.153698 2.465581 32 H 2.158310 1.086871 2.156662 3.406721 4.295004 33 H 1.087059 2.158216 3.401216 3.877908 4.963400 34 H 2.153026 3.402626 3.873812 3.398495 4.302889 35 C 4.866540 5.727315 5.513104 4.353308 4.629210 36 H 4.910352 5.961374 5.960585 4.917222 5.343529 37 H 5.145864 5.966858 5.765417 4.674179 4.932735 31 32 33 34 35 31 H 0.000000 32 H 2.487746 0.000000 33 H 4.302796 2.487392 0.000000 34 H 4.960907 4.300263 2.477525 0.000000 35 C 6.452150 6.776319 5.448671 3.060339 0.000000 36 H 6.969597 6.970394 5.315261 2.848840 1.087586 37 H 6.668135 6.976440 5.694332 3.486610 1.086570 36 37 36 H 0.000000 37 H 1.841176 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.009863 0.059257 0.974951 2 6 0 -1.546994 0.734186 0.228666 3 6 0 -2.130626 1.858456 0.836029 4 6 0 -3.291471 2.421530 0.307062 5 6 0 -3.878172 1.877017 -0.837591 6 6 0 -3.303183 0.761629 -1.447997 7 6 0 -2.145817 0.189285 -0.916397 8 1 0 -1.717947 -0.687937 -1.390624 9 1 0 -3.758398 0.328063 -2.334566 10 1 0 -4.781738 2.318138 -1.250463 11 1 0 -3.736604 3.288516 0.788152 12 1 0 -1.665066 2.268509 1.726878 13 6 0 1.431010 0.931292 0.238779 14 6 0 1.333242 1.596382 -0.991210 15 6 0 2.436881 2.266625 -1.524939 16 6 0 3.648990 2.280043 -0.835847 17 6 0 3.754869 1.620550 0.391458 18 6 0 2.654677 0.952865 0.926355 19 1 0 2.749051 0.452756 1.885297 20 1 0 4.695770 1.628116 0.935237 21 1 0 4.506623 2.803892 -1.249362 22 1 0 2.343996 2.781489 -2.477590 23 1 0 0.392175 1.599645 -1.533433 24 6 0 0.119944 -1.655360 0.232533 25 6 0 -0.497316 -2.695645 0.945722 26 6 0 -0.438533 -4.010417 0.487278 27 6 0 0.250282 -4.309495 -0.691549 28 6 0 0.878605 -3.287784 -1.403403 29 6 0 0.816216 -1.969101 -0.943692 30 1 0 1.321887 -1.188008 -1.503065 31 1 0 1.422507 -3.513056 -2.317384 32 1 0 0.302589 -5.335297 -1.046910 33 1 0 -0.920758 -4.803843 1.052637 34 1 0 -1.015954 -2.468622 1.874712 35 6 0 -0.064615 0.337077 2.641970 36 1 0 -0.998044 0.084012 3.139476 37 1 0 0.839914 0.159962 3.217375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3265712 0.3162666 0.2055232 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.2638057526 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.81D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999419 -0.001248 -0.002985 0.033932 Ang= -3.91 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.54949941 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0080 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 15 0.002785639 0.000108353 -0.000055481 2 6 0.000493327 -0.000392189 0.000024779 3 6 -0.000143010 0.000283739 -0.000183499 4 6 -0.000044726 0.000052489 0.000125535 5 6 0.000108263 -0.000109921 -0.000092704 6 6 -0.000230163 0.000007676 -0.000219760 7 6 -0.000259850 0.000275047 0.000044055 8 1 -0.000172060 0.000115005 -0.000380807 9 1 0.000055091 -0.000011088 0.000074579 10 1 0.000048885 0.000047559 0.000016430 11 1 -0.000032627 -0.000054452 0.000016166 12 1 0.000024252 0.000035834 -0.000021038 13 6 0.000075002 -0.000162401 0.000060704 14 6 -0.000330050 0.000048673 0.000049073 15 6 0.000011483 -0.000087516 0.000109745 16 6 -0.000034792 -0.000023334 -0.000067226 17 6 0.000020506 0.000001271 0.000040268 18 6 -0.000420737 0.000014816 -0.000100384 19 1 0.000023217 -0.000124322 -0.000008711 20 1 0.000053159 0.000005917 0.000019319 21 1 -0.000045895 0.000017171 -0.000029383 22 1 0.000033272 -0.000003452 -0.000007033 23 1 0.000166791 -0.000074908 0.000103204 24 6 -0.001159182 -0.002134581 -0.000215003 25 6 0.000467113 0.000363158 0.000445795 26 6 -0.000748228 0.000390030 -0.000160205 27 6 0.000145871 -0.000869090 -0.000048727 28 6 0.000752478 0.000578985 0.000289255 29 6 -0.000339492 0.000431222 -0.000214402 30 1 0.000341096 0.000292838 0.000357234 31 1 -0.000082459 -0.000054106 -0.000172821 32 1 -0.000016217 0.000092035 -0.000032424 33 1 -0.000015938 -0.000027821 0.000154902 34 1 0.000508205 0.000202880 -0.000368563 35 6 -0.002548341 0.000869249 0.000703078 36 1 0.000248726 0.000034435 -0.000343047 37 1 0.000261389 -0.000139202 0.000087100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785639 RMS 0.000497295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001982876 RMS 0.000298087 Search for a local minimum. Step number 13 out of a maximum of 208 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 9 10 11 12 13 DE= -1.74D-04 DEPred=-1.06D-04 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 4.0363D+00 7.6860D-01 Trust test= 1.64D+00 RLast= 2.56D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00129 0.00549 0.00877 0.01370 0.01486 Eigenvalues --- 0.01542 0.01718 0.01759 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01769 0.01771 0.01775 Eigenvalues --- 0.01843 0.01868 0.01875 0.02020 0.02196 Eigenvalues --- 0.03815 0.04174 0.06209 0.08415 0.08787 Eigenvalues --- 0.15523 0.15923 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16009 0.16018 0.16033 0.16047 Eigenvalues --- 0.16132 0.16398 0.17619 0.19264 0.21991 Eigenvalues --- 0.22002 0.22005 0.22008 0.22038 0.22064 Eigenvalues --- 0.22926 0.23513 0.23560 0.23818 0.24259 Eigenvalues --- 0.24886 0.26092 0.26774 0.32491 0.34691 Eigenvalues --- 0.34806 0.34812 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34826 0.34836 0.34849 0.34997 0.35109 Eigenvalues --- 0.37531 0.38278 0.38285 0.38361 0.38603 Eigenvalues --- 0.39056 0.40136 0.41727 0.41739 0.41787 Eigenvalues --- 0.41789 0.41790 0.41798 0.41842 0.41897 Eigenvalues --- 0.42044 0.42121 0.43724 0.45876 0.59024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-1.73187955D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.81001 -0.16904 -0.93971 0.29873 Iteration 1 RMS(Cart)= 0.07750908 RMS(Int)= 0.00211111 Iteration 2 RMS(Cart)= 0.00367645 RMS(Int)= 0.00014994 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00014988 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47177 -0.00062 0.00238 -0.00117 0.00121 3.47298 R2 3.47345 -0.00054 0.00441 -0.00278 0.00163 3.47508 R3 3.53936 0.00011 0.00160 -0.00004 0.00156 3.54093 R4 3.19533 -0.00198 -0.00043 -0.00302 -0.00344 3.19189 R5 2.65471 -0.00038 0.00032 -0.00044 -0.00012 2.65459 R6 2.65012 0.00010 -0.00045 0.00059 0.00014 2.65026 R7 2.63508 0.00007 -0.00054 0.00029 -0.00025 2.63483 R8 2.05146 0.00002 -0.00019 0.00010 -0.00008 2.05138 R9 2.63950 0.00002 0.00034 -0.00034 0.00001 2.63950 R10 2.05386 -0.00000 0.00000 0.00001 0.00001 2.05387 R11 2.63703 0.00020 -0.00065 0.00053 -0.00012 2.63691 R12 2.05406 0.00001 -0.00005 0.00003 -0.00002 2.05403 R13 2.63864 -0.00015 0.00014 -0.00015 -0.00002 2.63862 R14 2.05382 -0.00001 0.00005 -0.00005 -0.00000 2.05381 R15 2.05058 0.00035 0.00006 0.00008 0.00014 2.05072 R16 2.64884 0.00001 -0.00072 0.00033 -0.00039 2.64845 R17 2.65275 -0.00015 0.00036 -0.00008 0.00027 2.65303 R18 2.64029 -0.00008 0.00046 -0.00021 0.00025 2.64054 R19 2.05244 0.00004 0.00015 -0.00024 -0.00008 2.05236 R20 2.63496 0.00010 -0.00052 0.00025 -0.00026 2.63470 R21 2.05386 -0.00001 0.00001 -0.00001 -0.00000 2.05386 R22 2.64050 0.00002 0.00028 -0.00007 0.00021 2.64071 R23 2.05359 0.00001 -0.00002 0.00002 0.00000 2.05359 R24 2.63367 -0.00001 -0.00054 0.00019 -0.00035 2.63332 R25 2.05368 0.00000 0.00002 0.00002 0.00003 2.05371 R26 2.05154 0.00010 0.00011 0.00027 0.00038 2.05191 R27 2.65360 -0.00092 -0.00081 -0.00135 -0.00215 2.65145 R28 2.65016 0.00021 0.00069 0.00005 0.00075 2.65090 R29 2.63361 0.00046 -0.00015 0.00120 0.00105 2.63466 R30 2.05585 0.00009 -0.00010 0.00028 0.00018 2.05603 R31 2.64126 -0.00027 -0.00038 -0.00050 -0.00088 2.64037 R32 2.05424 -0.00000 0.00010 -0.00005 0.00005 2.05430 R33 2.63576 0.00064 0.00036 0.00097 0.00132 2.63708 R34 2.05389 0.00002 -0.00000 0.00005 0.00005 2.05393 R35 2.64167 -0.00050 -0.00029 -0.00066 -0.00094 2.64072 R36 2.05445 0.00001 -0.00002 0.00003 0.00001 2.05446 R37 2.05164 0.00047 0.00005 0.00082 0.00088 2.05252 R38 2.05524 -0.00017 -0.00174 -0.00002 -0.00176 2.05348 R39 2.05332 -0.00003 -0.00306 0.00087 -0.00219 2.05113 A1 1.89536 -0.00025 0.00868 -0.00256 0.00611 1.90146 A2 1.80625 -0.00040 0.00099 -0.00021 0.00078 1.80703 A3 1.88917 0.00065 -0.00344 0.00453 0.00100 1.89017 A4 1.79388 0.00001 -0.00696 -0.00019 -0.00716 1.78672 A5 1.92015 0.00044 0.00175 0.00318 0.00492 1.92507 A6 2.14534 -0.00053 0.00050 -0.00521 -0.00468 2.14065 A7 2.05554 0.00090 0.00207 -0.00017 0.00190 2.05744 A8 2.14861 -0.00135 -0.00062 -0.00067 -0.00128 2.14733 A9 2.07896 0.00045 -0.00140 0.00082 -0.00058 2.07838 A10 2.10020 -0.00027 0.00069 -0.00040 0.00029 2.10049 A11 2.07021 0.00012 -0.00120 0.00070 -0.00050 2.06971 A12 2.11272 0.00015 0.00056 -0.00033 0.00023 2.11295 A13 2.09802 -0.00001 0.00038 -0.00016 0.00022 2.09824 A14 2.08881 0.00003 -0.00050 0.00024 -0.00026 2.08855 A15 2.09635 -0.00002 0.00012 -0.00008 0.00004 2.09638 A16 2.09093 0.00015 -0.00083 0.00051 -0.00032 2.09061 A17 2.09699 -0.00011 0.00043 -0.00047 -0.00004 2.09695 A18 2.09526 -0.00004 0.00041 -0.00004 0.00036 2.09563 A19 2.09743 -0.00015 0.00021 -0.00021 -0.00000 2.09743 A20 2.09798 -0.00002 0.00093 -0.00062 0.00031 2.09829 A21 2.08773 0.00017 -0.00114 0.00083 -0.00031 2.08742 A22 2.10079 -0.00017 0.00095 -0.00057 0.00038 2.10117 A23 2.09738 -0.00018 0.00095 -0.00042 0.00053 2.09790 A24 2.08497 0.00035 -0.00192 0.00098 -0.00094 2.08402 A25 2.11985 -0.00018 0.00424 -0.00080 0.00348 2.12333 A26 2.08799 -0.00006 -0.00403 0.00050 -0.00349 2.08450 A27 2.07523 0.00024 -0.00034 0.00036 0.00003 2.07526 A28 2.10334 -0.00013 0.00044 -0.00046 -0.00003 2.10331 A29 2.09432 0.00004 0.00048 0.00008 0.00057 2.09489 A30 2.08549 0.00008 -0.00094 0.00037 -0.00056 2.08493 A31 2.09727 -0.00003 -0.00012 0.00022 0.00010 2.09737 A32 2.08814 0.00003 -0.00030 0.00004 -0.00026 2.08788 A33 2.09776 0.00000 0.00042 -0.00026 0.00016 2.09792 A34 2.08910 0.00006 -0.00031 0.00014 -0.00017 2.08893 A35 2.09744 -0.00002 0.00032 -0.00006 0.00026 2.09770 A36 2.09664 -0.00004 -0.00001 -0.00008 -0.00009 2.09655 A37 2.09834 -0.00002 0.00038 -0.00022 0.00015 2.09849 A38 2.09649 -0.00001 -0.00025 0.00008 -0.00017 2.09632 A39 2.08835 0.00003 -0.00012 0.00014 0.00002 2.08837 A40 2.10308 -0.00012 -0.00004 -0.00003 -0.00007 2.10301 A41 2.09595 -0.00001 0.00060 -0.00020 0.00040 2.09635 A42 2.08413 0.00013 -0.00055 0.00023 -0.00032 2.08381 A43 2.03355 0.00051 -0.00031 -0.00015 -0.00056 2.03299 A44 2.17934 -0.00119 0.00124 -0.00148 -0.00034 2.17900 A45 2.06972 0.00068 -0.00025 0.00162 0.00132 2.07104 A46 2.10980 -0.00028 -0.00017 -0.00062 -0.00073 2.10907 A47 2.08135 -0.00028 -0.00429 -0.00007 -0.00433 2.07702 A48 2.09194 0.00056 0.00435 0.00067 0.00504 2.09699 A49 2.09451 -0.00013 0.00050 -0.00052 -0.00002 2.09449 A50 2.09299 0.00004 0.00021 0.00001 0.00022 2.09321 A51 2.09564 0.00010 -0.00074 0.00054 -0.00020 2.09544 A52 2.08945 0.00017 -0.00003 0.00047 0.00044 2.08989 A53 2.09605 0.00001 -0.00054 0.00038 -0.00016 2.09589 A54 2.09765 -0.00018 0.00056 -0.00085 -0.00029 2.09736 A55 2.09794 -0.00013 -0.00063 0.00007 -0.00055 2.09738 A56 2.09746 -0.00008 0.00165 -0.00117 0.00047 2.09793 A57 2.08778 0.00021 -0.00102 0.00110 0.00008 2.08786 A58 2.10484 -0.00031 0.00053 -0.00102 -0.00047 2.10437 A59 2.09720 -0.00009 0.00131 -0.00057 0.00072 2.09792 A60 2.08111 0.00040 -0.00187 0.00160 -0.00028 2.08083 A61 2.02700 0.00043 0.00270 0.00390 0.00550 2.03249 A62 2.05821 0.00021 0.01456 -0.00122 0.01225 2.07046 A63 2.02005 -0.00043 0.01888 -0.00429 0.01328 2.03334 D1 -1.53567 -0.00027 -0.04501 0.01349 -0.03150 -1.56718 D2 1.59331 -0.00035 -0.04045 0.01186 -0.02858 1.56473 D3 2.85018 -0.00002 -0.04076 0.01474 -0.02609 2.82410 D4 -0.30402 -0.00010 -0.03621 0.01311 -0.02316 -0.32718 D5 0.54853 0.00049 -0.03997 0.01843 -0.02150 0.52703 D6 -2.60568 0.00041 -0.03542 0.01680 -0.01857 -2.62425 D7 -0.36389 0.00057 0.02968 0.01391 0.04363 -0.32026 D8 2.76131 0.00069 0.02628 0.01857 0.04490 2.80621 D9 1.54185 0.00004 0.03091 0.01267 0.04353 1.58538 D10 -1.61614 0.00016 0.02751 0.01733 0.04480 -1.57133 D11 -2.42859 -0.00033 0.02775 0.00811 0.03585 -2.39274 D12 0.69661 -0.00021 0.02435 0.01277 0.03712 0.73373 D13 -1.57832 -0.00036 -0.09520 -0.00565 -0.10088 -1.67919 D14 1.60029 -0.00032 -0.11350 -0.00549 -0.11900 1.48128 D15 2.73268 0.00004 -0.10247 -0.00273 -0.10522 2.62747 D16 -0.37190 0.00009 -0.12077 -0.00256 -0.12335 -0.49525 D17 0.56147 -0.00020 -0.09885 -0.00323 -0.10205 0.45943 D18 -2.54311 -0.00016 -0.11714 -0.00307 -0.12017 -2.66328 D19 0.81516 -0.00025 -0.03881 0.00311 -0.03589 0.77927 D20 -2.95707 -0.00007 0.02088 -0.00093 0.02018 -2.93688 D21 2.88367 0.00008 -0.02934 0.00452 -0.02504 2.85863 D22 -0.88856 0.00027 0.03035 0.00048 0.03104 -0.85752 D23 -1.28616 0.00010 -0.03724 0.00309 -0.03437 -1.32053 D24 1.22480 0.00028 0.02246 -0.00095 0.02170 1.24650 D25 3.13182 -0.00001 0.00454 0.00030 0.00484 3.13666 D26 -0.02101 -0.00003 0.00889 -0.00216 0.00673 -0.01428 D27 0.00232 0.00008 0.00016 0.00188 0.00204 0.00436 D28 3.13268 0.00006 0.00451 -0.00058 0.00393 3.13660 D29 -3.12366 -0.00001 -0.00345 -0.00026 -0.00371 -3.12737 D30 0.02887 0.00002 -0.00041 -0.00020 -0.00060 0.02827 D31 0.00516 -0.00008 0.00119 -0.00192 -0.00073 0.00443 D32 -3.12550 -0.00006 0.00423 -0.00186 0.00238 -3.12312 D33 -0.00792 -0.00003 -0.00121 -0.00083 -0.00204 -0.00996 D34 3.13671 -0.00004 -0.00048 -0.00141 -0.00188 3.13483 D35 -3.13799 -0.00001 -0.00565 0.00169 -0.00397 3.14122 D36 0.00663 -0.00002 -0.00491 0.00111 -0.00381 0.00282 D37 0.00600 -0.00001 0.00091 -0.00021 0.00070 0.00670 D38 -3.13907 0.00003 0.00035 0.00086 0.00122 -3.13785 D39 -3.13864 -0.00000 0.00017 0.00037 0.00054 -3.13810 D40 -0.00052 0.00004 -0.00039 0.00144 0.00106 0.00053 D41 0.00148 0.00001 0.00043 0.00018 0.00061 0.00209 D42 3.13355 0.00003 -0.00045 0.00069 0.00024 3.13380 D43 -3.13664 -0.00003 0.00099 -0.00089 0.00010 -3.13654 D44 -0.00456 -0.00001 0.00011 -0.00038 -0.00027 -0.00483 D45 -0.00708 0.00004 -0.00150 0.00090 -0.00059 -0.00768 D46 3.12365 0.00001 -0.00451 0.00083 -0.00367 3.11998 D47 -3.13922 0.00001 -0.00063 0.00040 -0.00023 -3.13944 D48 -0.00848 -0.00001 -0.00364 0.00033 -0.00330 -0.01179 D49 3.12809 0.00008 -0.00502 0.00382 -0.00119 3.12690 D50 -0.00542 0.00018 -0.00368 0.00540 0.00173 -0.00369 D51 0.00277 -0.00004 -0.00161 -0.00081 -0.00242 0.00035 D52 -3.13074 0.00007 -0.00027 0.00077 0.00050 -3.13024 D53 -3.12984 -0.00008 0.00561 -0.00404 0.00158 -3.12825 D54 0.00503 -0.00011 0.00704 -0.00460 0.00246 0.00749 D55 -0.00421 0.00003 0.00236 0.00049 0.00285 -0.00137 D56 3.13065 0.00001 0.00379 -0.00007 0.00372 3.13437 D57 -0.00044 0.00005 0.00016 0.00109 0.00125 0.00081 D58 -3.13677 0.00004 0.00034 0.00050 0.00083 -3.13594 D59 3.13312 -0.00006 -0.00117 -0.00048 -0.00165 3.13147 D60 -0.00321 -0.00006 -0.00099 -0.00108 -0.00207 -0.00528 D61 -0.00051 -0.00005 0.00058 -0.00104 -0.00046 -0.00097 D62 -3.13829 -0.00003 0.00018 -0.00089 -0.00071 -3.13900 D63 3.13579 -0.00004 0.00040 -0.00043 -0.00004 3.13576 D64 -0.00199 -0.00003 -0.00001 -0.00029 -0.00029 -0.00228 D65 -0.00093 0.00004 0.00016 0.00072 0.00088 -0.00005 D66 -3.13966 0.00004 -0.00091 0.00078 -0.00013 -3.13979 D67 3.13686 0.00002 0.00057 0.00057 0.00114 3.13799 D68 -0.00188 0.00002 -0.00051 0.00063 0.00013 -0.00175 D69 0.00332 -0.00003 -0.00165 -0.00045 -0.00210 0.00122 D70 -3.13159 -0.00001 -0.00308 0.00010 -0.00297 -3.13456 D71 -3.14111 -0.00003 -0.00058 -0.00051 -0.00109 3.14098 D72 0.00716 -0.00001 -0.00201 0.00004 -0.00197 0.00519 D73 -3.12348 -0.00000 -0.01777 0.00006 -0.01765 -3.14113 D74 0.00409 -0.00017 -0.01815 -0.00134 -0.01946 -0.01538 D75 -0.01647 -0.00008 -0.00057 -0.00016 -0.00073 -0.01720 D76 3.11110 -0.00025 -0.00094 -0.00156 -0.00254 3.10856 D77 3.11787 -0.00005 0.02260 -0.00188 0.02075 3.13862 D78 -0.01359 -0.00010 0.02675 -0.00296 0.02384 0.01025 D79 0.01399 -0.00000 0.00398 -0.00168 0.00230 0.01629 D80 -3.11746 -0.00006 0.00813 -0.00275 0.00538 -3.11208 D81 0.00871 0.00010 -0.00225 0.00096 -0.00129 0.00743 D82 3.14001 0.00005 -0.00571 0.00455 -0.00115 3.13886 D83 -3.11877 0.00027 -0.00174 0.00237 0.00062 -3.11815 D84 0.01252 0.00022 -0.00520 0.00597 0.00076 0.01328 D85 0.00180 -0.00004 0.00170 0.00005 0.00174 0.00354 D86 3.13455 -0.00007 0.00032 0.00034 0.00066 3.13521 D87 -3.12948 0.00001 0.00516 -0.00355 0.00160 -3.12788 D88 0.00327 -0.00002 0.00378 -0.00326 0.00052 0.00379 D89 -0.00422 -0.00005 0.00169 -0.00187 -0.00018 -0.00440 D90 3.13387 -0.00004 0.00162 -0.00357 -0.00193 3.13193 D91 -3.13697 -0.00002 0.00308 -0.00217 0.00090 -3.13607 D92 0.00112 -0.00001 0.00301 -0.00387 -0.00085 0.00027 D93 -0.00382 0.00007 -0.00457 0.00272 -0.00185 -0.00567 D94 3.12773 0.00012 -0.00869 0.00377 -0.00490 3.12283 D95 3.14126 0.00007 -0.00452 0.00441 -0.00011 3.14115 D96 -0.01038 0.00012 -0.00863 0.00546 -0.00316 -0.01354 Item Value Threshold Converged? Maximum Force 0.001983 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.396485 0.001800 NO RMS Displacement 0.078062 0.001200 NO Predicted change in Energy=-9.372467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.175189 -0.000950 -0.145788 2 6 0 0.120424 -0.192521 1.681203 3 6 0 1.278669 -0.653995 2.328374 4 6 0 1.295955 -0.812600 3.713506 5 6 0 0.164130 -0.502194 4.470852 6 6 0 -0.989165 -0.039593 3.835999 7 6 0 -1.014016 0.110643 2.448029 8 1 0 -1.923964 0.452075 1.965259 9 1 0 -1.876255 0.197165 4.417566 10 1 0 0.180078 -0.622988 5.550948 11 1 0 2.196057 -1.176419 4.202094 12 1 0 2.150560 -0.890721 1.726564 13 6 0 0.747071 1.699186 -0.550969 14 6 0 0.705207 2.733942 0.393342 15 6 0 1.162287 4.012912 0.065015 16 6 0 1.664742 4.271698 -1.209513 17 6 0 1.710224 3.245571 -2.156998 18 6 0 1.256022 1.969085 -1.831250 19 1 0 1.303774 1.180279 -2.575913 20 1 0 2.102074 3.439224 -3.152004 21 1 0 2.022531 5.265655 -1.464432 22 1 0 1.128067 4.803417 0.810121 23 1 0 0.324918 2.542829 1.392533 24 6 0 -1.632659 0.056318 -0.635123 25 6 0 -2.204641 -1.152661 -1.059214 26 6 0 -3.543082 -1.213686 -1.444771 27 6 0 -4.330572 -0.059779 -1.420314 28 6 0 -3.770772 1.151890 -1.013067 29 6 0 -2.429335 1.210903 -0.625997 30 1 0 -2.004749 2.165368 -0.328605 31 1 0 -4.374237 2.056101 -0.999757 32 1 0 -5.372550 -0.104649 -1.726269 33 1 0 -3.970432 -2.157721 -1.773293 34 1 0 -1.583532 -2.045108 -1.098135 35 6 0 1.251589 -1.144856 -0.766931 36 1 0 1.171793 -2.151994 -0.366781 37 1 0 1.560848 -1.058737 -1.803781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837824 0.000000 3 C 2.786685 1.404749 0.000000 4 C 4.099883 2.428297 1.394290 0.000000 5 C 4.643785 2.807124 2.419805 1.396765 0.000000 6 C 4.148716 2.428522 2.791683 2.415433 1.395395 7 C 2.855617 1.402456 2.419792 2.791017 2.419795 8 H 3.011345 2.162340 3.407654 3.876035 3.398347 9 H 5.007182 3.409730 3.878497 3.402681 2.157571 10 H 5.730599 3.894071 3.404828 2.158084 1.086947 11 H 4.936570 3.410454 2.150664 1.086861 2.157669 12 H 2.863474 2.147322 1.085545 2.164346 3.409982 13 C 1.838935 2.992296 3.756418 4.979567 5.514035 14 C 2.837466 3.250345 3.943517 4.893918 5.233682 15 C 4.138828 4.624198 5.188098 6.051026 6.387011 16 C 4.648204 5.538087 6.076854 7.086763 7.570233 17 C 4.115968 5.392562 5.959145 7.148649 7.769462 18 C 2.808918 4.277786 4.917676 6.203522 6.856817 19 H 2.928227 4.626871 5.236145 6.597607 7.333921 20 H 4.958328 6.362107 6.889628 8.115606 8.797633 21 H 5.734860 6.580632 7.069721 8.017738 8.482295 22 H 4.990359 5.170447 5.666667 6.324355 6.517640 23 H 2.976518 2.758131 3.464841 4.193892 4.332905 24 C 1.873778 2.915577 4.214581 5.314355 5.441633 25 C 2.797208 3.719904 4.884451 5.928631 6.051100 26 C 4.121119 4.922984 6.148102 7.084135 7.017424 27 C 4.682921 5.426637 6.772690 7.653800 7.423201 28 C 4.201406 4.920156 6.318489 7.202182 6.949303 29 C 2.912513 3.714033 5.094649 6.066600 5.969810 30 H 3.078715 3.757037 5.078305 6.008461 5.903788 31 H 5.065373 5.696124 7.097635 7.911724 7.554417 32 H 5.769409 6.464623 7.809009 8.634889 8.319686 33 H 4.948395 5.703566 6.829197 7.723286 7.669728 34 H 2.859833 3.749702 4.676361 5.741290 6.037261 35 C 1.689075 2.860041 3.134101 4.492958 5.387945 36 H 2.380976 3.023104 3.085334 4.296294 5.209599 37 H 2.405807 3.869144 4.161508 5.529124 6.452254 6 7 8 9 10 6 C 0.000000 7 C 1.396298 0.000000 8 H 2.148314 1.085195 0.000000 9 H 1.086831 2.151747 2.465981 0.000000 10 H 2.156045 3.404729 4.294173 2.487109 0.000000 11 H 3.401770 3.877865 4.962862 4.303125 2.487943 12 H 3.877113 3.396731 4.296722 4.963892 4.310498 13 C 5.028256 3.823465 3.875709 5.815862 6.553424 14 C 4.734478 3.749555 3.819736 5.412353 6.176216 15 C 5.939012 5.063867 5.080889 6.537382 7.249260 16 C 7.147562 6.153677 6.127602 7.797724 8.477383 17 C 7.348130 6.201252 6.164734 8.085820 8.758968 18 C 6.418206 5.188363 5.179490 7.211003 7.897680 19 H 6.917967 5.635270 5.618792 7.745182 8.400020 20 H 8.395839 7.221485 7.163688 9.145296 9.794744 21 H 8.081493 7.148574 7.106909 8.688384 9.342714 22 H 6.090431 5.412336 5.439063 6.577018 7.267737 23 H 3.790282 2.970243 3.123577 4.415668 5.228364 24 C 4.518209 3.145075 2.646406 5.060517 6.481894 25 C 5.165211 3.913346 3.435315 5.650219 7.047104 26 C 5.982267 4.827414 4.126089 6.255862 7.946757 27 C 6.228502 5.098300 4.185195 6.338023 8.322359 28 C 5.715803 4.545667 3.573635 5.830306 7.864204 29 C 4.852550 3.558559 2.746967 5.174079 6.951752 30 H 4.820497 3.593486 2.864212 5.139696 6.864222 31 H 6.263800 5.192603 4.167500 6.248436 8.416119 32 H 7.082169 6.038869 5.082329 7.075442 9.168329 33 H 6.696162 5.630759 4.997584 6.946784 8.557258 34 H 5.359201 4.188901 3.966888 5.961244 7.024461 35 C 5.237322 4.128585 4.483212 6.201889 6.429314 36 H 5.176422 4.221427 4.669400 6.139961 6.192001 37 H 6.272826 5.106395 5.350901 7.217765 7.495896 11 12 13 14 15 11 H 0.000000 12 H 2.492378 0.000000 13 C 5.741104 3.723514 0.000000 14 C 5.658635 4.123676 1.401498 0.000000 15 C 6.716641 5.270963 2.430056 1.397314 0.000000 16 C 7.697388 5.958787 2.809559 2.419617 1.394222 17 C 7.760675 5.690769 2.428641 2.788558 2.413792 18 C 6.868705 4.651530 1.403922 2.416033 2.789595 19 H 7.231292 4.849473 2.163233 3.404207 3.875350 20 H 8.683073 6.523128 3.410154 3.875324 3.400226 21 H 8.581372 6.935403 3.896269 3.405325 2.156060 22 H 6.957336 5.857352 3.410862 2.152961 1.086854 23 H 5.022709 3.903051 2.160358 1.086060 2.150497 24 C 6.291056 4.559298 2.892959 3.700409 4.894543 25 C 6.859159 5.176576 4.135692 5.067822 6.267635 26 C 8.051472 6.525276 5.262045 6.083616 7.192863 27 C 8.686498 7.252473 5.443544 6.037656 6.997465 28 C 8.259659 6.836666 4.574272 4.951289 5.803686 29 C 7.099579 5.561187 3.214592 3.630985 4.607440 30 H 7.024354 5.552476 2.799873 2.861529 3.687611 31 H 8.982049 7.660911 5.153309 5.310457 5.967910 32 H 9.673572 8.314875 6.487288 7.034876 7.928877 33 H 8.642558 7.163856 6.214873 7.105229 8.234131 34 H 6.567522 4.822341 4.444191 5.504739 6.752189 35 C 5.058085 2.662752 2.896506 4.085319 5.225197 36 H 4.782833 2.632658 3.878904 4.966675 6.180017 37 H 6.040520 3.583200 3.136544 4.465858 5.419676 16 17 18 19 20 16 C 0.000000 17 C 1.397403 0.000000 18 C 2.419842 1.393494 0.000000 19 H 3.399150 2.146188 1.085826 0.000000 20 H 2.158135 1.086778 2.149768 2.464142 0.000000 21 H 1.086714 2.158222 3.404330 4.294450 2.487987 22 H 2.156309 3.401410 3.876423 4.962180 4.302110 23 H 3.399229 3.874543 3.404249 4.308511 4.961313 24 C 5.382584 4.864391 3.665225 3.694942 5.632670 25 C 6.664712 5.989636 4.724143 4.477942 6.634228 26 C 7.567444 6.927442 5.771550 5.522913 7.512124 27 C 7.399319 6.925262 5.957784 5.883792 7.524673 28 C 6.270295 5.977741 5.158089 5.309831 6.655619 29 C 5.144941 4.860018 3.950864 4.211795 5.646219 30 H 4.321781 4.279122 3.595705 4.119117 5.143957 31 H 6.436003 6.306719 5.691992 5.957445 6.963318 32 H 8.303187 7.846985 6.946175 6.851733 8.394150 33 H 8.567991 7.849372 6.659558 6.293147 8.372692 34 H 7.103923 6.321495 4.971345 4.574220 6.919535 35 C 5.450287 4.628010 3.290809 2.946420 5.236954 36 H 6.497463 5.712135 4.374364 4.000216 6.315426 37 H 5.364466 4.321359 3.043252 2.382324 4.726763 21 22 23 24 25 21 H 0.000000 22 H 2.487433 0.000000 23 H 4.296268 2.468706 0.000000 24 C 6.417582 5.678493 3.758488 0.000000 25 C 7.695971 7.076455 5.105524 1.403085 0.000000 26 C 8.541563 7.944161 6.092874 2.432726 1.394204 27 C 8.290001 7.643445 6.029864 2.812247 2.417512 28 C 7.119631 6.376227 4.949373 2.432004 2.786727 29 C 6.079728 5.255825 3.665296 1.402798 2.413421 30 H 5.207770 4.250945 2.920983 2.163445 3.403390 31 H 7.171876 6.410830 5.295471 3.412966 3.873866 32 H 9.143082 8.531143 7.014071 3.899140 3.402784 33 H 9.545550 9.007007 7.111094 3.415053 2.153619 34 H 8.159971 7.608975 5.558306 2.152391 1.088004 35 C 6.494267 6.155022 4.372758 3.127152 3.468576 36 H 7.546530 7.054414 5.084658 3.579610 3.588654 37 H 6.350295 6.433089 4.971441 3.578771 3.839546 26 27 28 29 30 26 C 0.000000 27 C 1.397225 0.000000 28 C 2.415400 1.395482 0.000000 29 C 2.790959 2.420800 1.397411 0.000000 30 H 3.876893 3.398905 2.148130 1.086148 0.000000 31 H 3.402993 2.157713 1.087174 2.153300 2.465128 32 H 2.157813 1.086895 2.157137 3.406433 4.295174 33 H 1.087087 2.157697 3.401667 3.878002 4.963883 34 H 2.156677 3.404637 3.874538 3.397043 4.300896 35 C 4.842838 5.724056 5.528085 4.372489 4.664059 36 H 4.926716 5.980243 5.980157 4.934004 5.360177 37 H 5.118887 5.987804 5.825656 4.739199 5.028368 31 32 33 34 35 31 H 0.000000 32 H 2.488632 0.000000 33 H 4.303222 2.486615 0.000000 34 H 4.961616 4.303091 2.483105 0.000000 35 C 6.476902 6.773594 5.413702 2.993002 0.000000 36 H 6.990506 6.990583 5.331115 2.852739 1.086653 37 H 6.750846 6.999165 5.639482 3.370162 1.085411 36 37 36 H 0.000000 37 H 1.847036 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.014099 0.063920 0.975651 2 6 0 -1.611012 0.593813 0.236275 3 6 0 -2.312360 1.635980 0.865022 4 6 0 -3.526187 2.082786 0.344412 5 6 0 -4.049297 1.504989 -0.814664 6 6 0 -3.356896 0.471857 -1.447392 7 6 0 -2.146215 0.014393 -0.923343 8 1 0 -1.628273 -0.803293 -1.414031 9 1 0 -3.760934 0.012231 -2.345557 10 1 0 -4.993948 1.856606 -1.221425 11 1 0 -4.062603 2.885595 0.843433 12 1 0 -1.893082 2.075451 1.764732 13 6 0 1.345276 1.056624 0.235162 14 6 0 1.176258 1.751676 -0.970049 15 6 0 2.220066 2.513020 -1.502315 16 6 0 3.443149 2.587197 -0.837170 17 6 0 3.620028 1.897396 0.365171 18 6 0 2.579979 1.138538 0.898331 19 1 0 2.730181 0.613385 1.836772 20 1 0 4.569982 1.951758 0.890259 21 1 0 4.254354 3.181155 -1.249610 22 1 0 2.071552 3.050525 -2.435205 23 1 0 0.225292 1.709635 -1.492948 24 6 0 0.273810 -1.630594 0.229477 25 6 0 -0.128302 -2.730834 1.001763 26 6 0 0.043756 -4.033121 0.534593 27 6 0 0.631138 -4.255844 -0.713451 28 6 0 1.047511 -3.170960 -1.486128 29 6 0 0.873296 -1.866347 -1.016668 30 1 0 1.218977 -1.034057 -1.622899 31 1 0 1.513606 -3.335951 -2.454363 32 1 0 0.771317 -5.270731 -1.076349 33 1 0 -0.270852 -4.874860 1.146358 34 1 0 -0.565421 -2.555408 1.982531 35 6 0 -0.089114 0.324742 2.642780 36 1 0 -1.003880 0.014569 3.140586 37 1 0 0.825924 0.252718 3.222120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3269680 0.3144877 0.2060619 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.0263646456 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.80D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998938 -0.002954 -0.005010 -0.045701 Ang= -5.28 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.54959057 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0080 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 15 0.002741850 0.000184184 -0.000426026 2 6 0.000274397 -0.000090259 -0.000043415 3 6 -0.000087958 0.000430590 -0.000443622 4 6 -0.000006217 0.000045985 0.000249673 5 6 0.000184785 -0.000105798 -0.000103921 6 6 -0.000187864 0.000090457 -0.000273973 7 6 -0.000453699 0.000050171 0.000212060 8 1 -0.000016500 0.000011676 -0.000233043 9 1 0.000064857 -0.000024674 0.000096897 10 1 0.000024535 0.000014683 0.000015695 11 1 -0.000026234 -0.000007197 0.000030095 12 1 0.000039809 -0.000031760 0.000011911 13 6 0.000117403 -0.000424209 0.000149063 14 6 -0.000066266 -0.000015704 0.000227786 15 6 -0.000104774 -0.000110696 0.000063900 16 6 0.000021826 -0.000059061 -0.000099153 17 6 0.000010006 0.000127919 -0.000021277 18 6 -0.000377151 0.000010837 -0.000078100 19 1 0.000021882 -0.000143546 0.000008578 20 1 0.000034131 0.000010576 0.000011061 21 1 -0.000033409 0.000010766 -0.000011988 22 1 0.000018593 0.000016696 -0.000017773 23 1 0.000123505 -0.000144402 0.000109992 24 6 -0.001002764 -0.002314208 -0.000044371 25 6 0.000635428 0.000388900 0.000430828 26 6 -0.000836226 0.000382955 -0.000283367 27 6 0.000205502 -0.000844442 -0.000109734 28 6 0.000765905 0.000560222 0.000264151 29 6 -0.000320606 0.000536937 -0.000451050 30 1 0.000363145 0.000185248 0.000363849 31 1 -0.000147801 -0.000080160 -0.000191888 32 1 -0.000020962 0.000118472 0.000013316 33 1 -0.000009031 -0.000037167 0.000142094 34 1 0.000310093 0.000163116 -0.000174893 35 6 -0.002556641 0.001495836 0.001509001 36 1 0.000092462 -0.000253931 -0.000718369 37 1 0.000203987 -0.000149013 -0.000183986 ------------------------------------------------------------------- Cartesian Forces: Max 0.002741850 RMS 0.000536761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002403518 RMS 0.000300922 Search for a local minimum. Step number 14 out of a maximum of 208 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 12 13 14 DE= -9.12D-05 DEPred=-9.37D-05 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 4.0363D+00 9.3616D-01 Trust test= 9.73D-01 RLast= 3.12D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00161 0.00543 0.00938 0.01375 0.01484 Eigenvalues --- 0.01613 0.01739 0.01758 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01766 0.01769 0.01771 0.01775 Eigenvalues --- 0.01842 0.01855 0.01878 0.02084 0.02164 Eigenvalues --- 0.03811 0.04141 0.06217 0.08149 0.08927 Eigenvalues --- 0.15523 0.15922 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16009 0.16015 0.16033 0.16048 Eigenvalues --- 0.16169 0.16395 0.18166 0.19256 0.21992 Eigenvalues --- 0.22001 0.22006 0.22015 0.22034 0.22069 Eigenvalues --- 0.22946 0.23489 0.23557 0.23794 0.24179 Eigenvalues --- 0.25222 0.26244 0.27067 0.31952 0.34683 Eigenvalues --- 0.34804 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34825 0.34838 0.34874 0.35008 0.35113 Eigenvalues --- 0.37270 0.38278 0.38286 0.38368 0.38602 Eigenvalues --- 0.39036 0.39826 0.41690 0.41731 0.41787 Eigenvalues --- 0.41789 0.41790 0.41797 0.41844 0.41894 Eigenvalues --- 0.42001 0.42148 0.43103 0.45845 0.57794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-6.67237742D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39942 -1.04047 0.35608 0.52444 -0.23948 Iteration 1 RMS(Cart)= 0.02692156 RMS(Int)= 0.00026642 Iteration 2 RMS(Cart)= 0.00041479 RMS(Int)= 0.00012115 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47298 -0.00051 -0.00091 -0.00044 -0.00134 3.47164 R2 3.47508 -0.00082 -0.00226 -0.00023 -0.00249 3.47259 R3 3.54093 0.00004 -0.00156 0.00157 0.00001 3.54093 R4 3.19189 -0.00240 0.00005 -0.00259 -0.00255 3.18934 R5 2.65459 -0.00033 -0.00011 -0.00034 -0.00045 2.65415 R6 2.65026 0.00023 0.00030 0.00016 0.00046 2.65071 R7 2.63483 0.00016 0.00020 0.00023 0.00043 2.63526 R8 2.05138 0.00003 0.00008 -0.00000 0.00008 2.05146 R9 2.63950 -0.00007 -0.00022 0.00012 -0.00010 2.63941 R10 2.05387 -0.00001 0.00001 -0.00002 -0.00001 2.05386 R11 2.63691 0.00021 0.00031 0.00012 0.00043 2.63735 R12 2.05403 0.00001 0.00002 0.00004 0.00006 2.05409 R13 2.63862 -0.00014 -0.00007 -0.00010 -0.00017 2.63845 R14 2.05381 -0.00001 -0.00003 0.00004 0.00000 2.05382 R15 2.05072 0.00012 0.00012 -0.00014 -0.00001 2.05071 R16 2.64845 -0.00003 0.00022 0.00001 0.00023 2.64868 R17 2.65303 -0.00010 -0.00008 -0.00012 -0.00020 2.65283 R18 2.64054 -0.00008 -0.00025 0.00010 -0.00015 2.64039 R19 2.05236 0.00008 -0.00011 0.00020 0.00008 2.05244 R20 2.63470 0.00015 0.00016 0.00030 0.00045 2.63515 R21 2.05386 -0.00000 0.00000 0.00002 0.00002 2.05387 R22 2.64071 -0.00000 -0.00005 0.00006 0.00001 2.64072 R23 2.05359 0.00000 0.00001 0.00002 0.00003 2.05362 R24 2.63332 0.00008 0.00016 0.00012 0.00028 2.63360 R25 2.05371 0.00000 -0.00000 0.00001 0.00001 2.05372 R26 2.05191 0.00010 0.00013 0.00012 0.00024 2.05216 R27 2.65145 -0.00082 -0.00007 -0.00095 -0.00102 2.65042 R28 2.65090 0.00023 -0.00051 0.00092 0.00041 2.65131 R29 2.63466 0.00055 0.00036 0.00054 0.00090 2.63556 R30 2.05603 0.00005 0.00018 0.00001 0.00019 2.05622 R31 2.64037 -0.00032 0.00014 -0.00052 -0.00037 2.64000 R32 2.05430 -0.00001 -0.00005 0.00005 -0.00000 2.05429 R33 2.63708 0.00056 0.00002 0.00095 0.00098 2.63806 R34 2.05393 0.00001 0.00000 0.00002 0.00002 2.05396 R35 2.64072 -0.00047 -0.00001 -0.00074 -0.00075 2.63997 R36 2.05446 0.00001 0.00002 0.00002 0.00004 2.05450 R37 2.05252 0.00040 0.00054 0.00006 0.00061 2.05313 R38 2.05348 -0.00004 0.00057 -0.00018 0.00039 2.05386 R39 2.05113 0.00022 0.00124 -0.00015 0.00110 2.05222 A1 1.90146 -0.00055 -0.00263 -0.00036 -0.00299 1.89847 A2 1.80703 0.00000 -0.00173 0.00270 0.00099 1.80802 A3 1.89017 0.00066 0.00222 0.00062 0.00293 1.89309 A4 1.78672 0.00023 0.00155 -0.00067 0.00091 1.78762 A5 1.92507 0.00042 -0.00010 0.00178 0.00168 1.92675 A6 2.14065 -0.00085 -0.00001 -0.00391 -0.00394 2.13672 A7 2.05744 0.00017 -0.00072 -0.00034 -0.00105 2.05638 A8 2.14733 -0.00051 0.00010 0.00009 0.00019 2.14752 A9 2.07838 0.00033 0.00060 0.00025 0.00085 2.07923 A10 2.10049 -0.00017 -0.00027 -0.00009 -0.00036 2.10013 A11 2.06971 0.00013 0.00058 0.00004 0.00063 2.07034 A12 2.11295 0.00005 -0.00034 0.00006 -0.00028 2.11267 A13 2.09824 -0.00004 -0.00017 -0.00009 -0.00026 2.09798 A14 2.08855 0.00006 0.00018 0.00017 0.00035 2.08890 A15 2.09638 -0.00002 -0.00001 -0.00008 -0.00008 2.09630 A16 2.09061 0.00014 0.00036 0.00011 0.00047 2.09108 A17 2.09695 -0.00009 -0.00023 -0.00002 -0.00025 2.09670 A18 2.09563 -0.00005 -0.00013 -0.00010 -0.00022 2.09540 A19 2.09743 -0.00008 -0.00003 -0.00008 -0.00011 2.09732 A20 2.09829 -0.00008 -0.00042 -0.00017 -0.00059 2.09771 A21 2.08742 0.00016 0.00045 0.00025 0.00070 2.08812 A22 2.10117 -0.00018 -0.00049 -0.00008 -0.00057 2.10060 A23 2.09790 -0.00011 -0.00031 -0.00034 -0.00064 2.09726 A24 2.08402 0.00030 0.00079 0.00042 0.00121 2.08524 A25 2.12333 -0.00038 -0.00118 -0.00007 -0.00129 2.12204 A26 2.08450 0.00010 0.00111 -0.00044 0.00063 2.08513 A27 2.07526 0.00028 0.00017 0.00053 0.00069 2.07595 A28 2.10331 -0.00017 -0.00025 -0.00028 -0.00053 2.10278 A29 2.09489 -0.00001 -0.00008 0.00001 -0.00007 2.09482 A30 2.08493 0.00018 0.00033 0.00028 0.00060 2.08553 A31 2.09737 -0.00000 0.00016 -0.00012 0.00004 2.09741 A32 2.08788 0.00003 -0.00000 0.00017 0.00017 2.08805 A33 2.09792 -0.00003 -0.00015 -0.00006 -0.00021 2.09771 A34 2.08893 0.00008 0.00009 0.00019 0.00028 2.08920 A35 2.09770 -0.00004 -0.00011 -0.00007 -0.00018 2.09752 A36 2.09655 -0.00004 0.00002 -0.00012 -0.00009 2.09646 A37 2.09849 -0.00007 -0.00018 -0.00006 -0.00024 2.09825 A38 2.09632 0.00001 0.00019 -0.00011 0.00008 2.09640 A39 2.08837 0.00005 -0.00001 0.00017 0.00016 2.08853 A40 2.10301 -0.00012 0.00002 -0.00027 -0.00024 2.10277 A41 2.09635 -0.00003 -0.00018 -0.00021 -0.00039 2.09595 A42 2.08381 0.00015 0.00015 0.00047 0.00062 2.08444 A43 2.03299 0.00063 0.00062 0.00183 0.00249 2.03548 A44 2.17900 -0.00123 -0.00164 -0.00260 -0.00420 2.17480 A45 2.07104 0.00060 0.00076 0.00065 0.00142 2.07247 A46 2.10907 -0.00027 -0.00036 -0.00036 -0.00075 2.10832 A47 2.07702 -0.00014 0.00176 -0.00171 0.00002 2.07704 A48 2.09699 0.00041 -0.00129 0.00204 0.00072 2.09771 A49 2.09449 -0.00014 -0.00021 -0.00014 -0.00035 2.09413 A50 2.09321 0.00004 -0.00009 0.00002 -0.00007 2.09314 A51 2.09544 0.00010 0.00031 0.00011 0.00043 2.09587 A52 2.08989 0.00019 0.00013 0.00050 0.00063 2.09051 A53 2.09589 0.00003 0.00024 0.00007 0.00030 2.09620 A54 2.09736 -0.00022 -0.00036 -0.00057 -0.00093 2.09643 A55 2.09738 -0.00011 0.00017 -0.00042 -0.00026 2.09712 A56 2.09793 -0.00017 -0.00070 -0.00034 -0.00103 2.09690 A57 2.08786 0.00028 0.00053 0.00076 0.00129 2.08915 A58 2.10437 -0.00027 -0.00045 -0.00026 -0.00072 2.10365 A59 2.09792 -0.00017 -0.00079 -0.00041 -0.00119 2.09673 A60 2.08083 0.00044 0.00125 0.00067 0.00192 2.08275 A61 2.03249 0.00067 -0.00058 0.00208 0.00239 2.03488 A62 2.07046 -0.00004 -0.00528 0.00165 -0.00275 2.06771 A63 2.03334 -0.00059 -0.00690 -0.00005 -0.00589 2.02745 D1 -1.56718 0.00005 0.01563 0.00145 0.01706 -1.55012 D2 1.56473 -0.00004 0.01353 0.00185 0.01536 1.58009 D3 2.82410 -0.00001 0.01551 0.00113 0.01671 2.84080 D4 -0.32718 -0.00010 0.01341 0.00153 0.01501 -0.31218 D5 0.52703 0.00062 0.01535 0.00375 0.01906 0.54609 D6 -2.62425 0.00053 0.01325 0.00415 0.01736 -2.60689 D7 -0.32026 0.00043 -0.00236 0.00743 0.00503 -0.31523 D8 2.80621 0.00053 -0.00072 0.00911 0.00835 2.81455 D9 1.58538 0.00034 -0.00457 0.01002 0.00548 1.59086 D10 -1.57133 0.00044 -0.00294 0.01170 0.00879 -1.56254 D11 -2.39274 -0.00029 -0.00354 0.00583 0.00229 -2.39045 D12 0.73373 -0.00019 -0.00191 0.00751 0.00560 0.73933 D13 -1.67919 -0.00034 0.02784 -0.00167 0.02619 -1.65300 D14 1.48128 -0.00014 0.03302 0.00659 0.03964 1.52092 D15 2.62747 0.00017 0.03074 -0.00197 0.02877 2.65624 D16 -0.49525 0.00038 0.03591 0.00629 0.04221 -0.45303 D17 0.45943 -0.00002 0.02947 -0.00106 0.02838 0.48781 D18 -2.66328 0.00018 0.03465 0.00720 0.04182 -2.62146 D19 0.77927 0.00022 0.01117 0.00012 0.01143 0.79070 D20 -2.93688 0.00011 -0.00781 0.00661 -0.00140 -2.93828 D21 2.85863 0.00019 0.00928 0.00110 0.01056 2.86920 D22 -0.85752 0.00008 -0.00970 0.00760 -0.00227 -0.85979 D23 -1.32053 0.00024 0.01141 -0.00131 0.01030 -1.31023 D24 1.24650 0.00013 -0.00757 0.00519 -0.00253 1.24397 D25 3.13666 -0.00007 -0.00048 -0.00267 -0.00315 3.13351 D26 -0.01428 -0.00007 -0.00289 -0.00141 -0.00429 -0.01858 D27 0.00436 0.00002 0.00154 -0.00305 -0.00152 0.00284 D28 3.13660 0.00003 -0.00087 -0.00179 -0.00266 3.13394 D29 -3.12737 0.00006 0.00000 0.00188 0.00188 -3.12549 D30 0.02827 0.00007 -0.00039 0.00206 0.00166 0.02994 D31 0.00443 -0.00003 -0.00214 0.00228 0.00014 0.00457 D32 -3.12312 -0.00003 -0.00253 0.00246 -0.00007 -3.12319 D33 -0.00996 0.00000 -0.00013 0.00200 0.00186 -0.00810 D34 3.13483 -0.00001 -0.00055 0.00132 0.00078 3.13561 D35 3.14122 -0.00000 0.00232 0.00070 0.00302 -3.13894 D36 0.00282 -0.00001 0.00191 0.00003 0.00194 0.00477 D37 0.00670 -0.00002 -0.00068 -0.00013 -0.00081 0.00590 D38 -3.13785 0.00001 0.00023 -0.00118 -0.00094 -3.13880 D39 -3.13810 -0.00001 -0.00027 0.00055 0.00028 -3.13781 D40 0.00053 0.00001 0.00065 -0.00050 0.00015 0.00068 D41 0.00209 0.00001 0.00008 -0.00065 -0.00057 0.00153 D42 3.13380 0.00002 0.00067 -0.00079 -0.00012 3.13368 D43 -3.13654 -0.00002 -0.00083 0.00040 -0.00043 -3.13697 D44 -0.00483 -0.00000 -0.00024 0.00026 0.00002 -0.00481 D45 -0.00768 0.00002 0.00134 -0.00045 0.00090 -0.00678 D46 3.11998 0.00001 0.00173 -0.00063 0.00109 3.12108 D47 -3.13944 0.00001 0.00076 -0.00031 0.00046 -3.13899 D48 -0.01179 -0.00000 0.00115 -0.00049 0.00065 -0.01113 D49 3.12690 0.00012 0.00069 0.00381 0.00450 3.13139 D50 -0.00369 0.00017 0.00129 0.00277 0.00405 0.00036 D51 0.00035 0.00002 -0.00095 0.00215 0.00120 0.00155 D52 -3.13024 0.00007 -0.00035 0.00110 0.00075 -3.12949 D53 -3.12825 -0.00011 -0.00122 -0.00207 -0.00331 -3.13157 D54 0.00749 -0.00011 -0.00193 -0.00298 -0.00492 0.00257 D55 -0.00137 -0.00001 0.00033 -0.00044 -0.00011 -0.00147 D56 3.13437 -0.00001 -0.00037 -0.00135 -0.00171 3.13266 D57 0.00081 -0.00001 0.00114 -0.00233 -0.00119 -0.00038 D58 -3.13594 0.00000 0.00076 -0.00160 -0.00084 -3.13678 D59 3.13147 -0.00005 0.00055 -0.00129 -0.00075 3.13071 D60 -0.00528 -0.00004 0.00016 -0.00056 -0.00040 -0.00568 D61 -0.00097 -0.00002 -0.00070 0.00077 0.00007 -0.00089 D62 -3.13900 -0.00001 -0.00039 0.00022 -0.00017 -3.13917 D63 3.13576 -0.00003 -0.00032 0.00004 -0.00028 3.13548 D64 -0.00228 -0.00002 -0.00000 -0.00051 -0.00052 -0.00280 D65 -0.00005 0.00003 0.00009 0.00093 0.00102 0.00097 D66 -3.13979 0.00003 0.00034 0.00037 0.00070 -3.13909 D67 3.13799 0.00002 -0.00022 0.00148 0.00126 3.13925 D68 -0.00175 0.00002 0.00002 0.00092 0.00094 -0.00081 D69 0.00122 -0.00001 0.00009 -0.00109 -0.00100 0.00022 D70 -3.13456 -0.00001 0.00079 -0.00019 0.00060 -3.13396 D71 3.14098 -0.00001 -0.00016 -0.00053 -0.00069 3.14029 D72 0.00519 -0.00001 0.00055 0.00037 0.00091 0.00611 D73 -3.14113 0.00014 0.00508 0.00480 0.00983 -3.13130 D74 -0.01538 0.00004 0.00647 0.00309 0.00954 -0.00583 D75 -0.01720 -0.00007 0.00012 -0.00297 -0.00286 -0.02006 D76 3.10856 -0.00018 0.00151 -0.00468 -0.00314 3.10541 D77 3.13862 -0.00021 -0.00647 -0.00666 -0.01316 3.12546 D78 0.01025 -0.00022 -0.00723 -0.00711 -0.01437 -0.00412 D79 0.01629 0.00000 -0.00123 0.00176 0.00053 0.01682 D80 -3.11208 -0.00001 -0.00199 0.00131 -0.00067 -3.11276 D81 0.00743 0.00008 0.00058 0.00252 0.00310 0.01053 D82 3.13886 0.00006 0.00241 0.00072 0.00313 -3.14120 D83 -3.11815 0.00019 -0.00089 0.00428 0.00340 -3.11475 D84 0.01328 0.00017 0.00094 0.00248 0.00343 0.01671 D85 0.00354 -0.00002 -0.00019 -0.00081 -0.00100 0.00254 D86 3.13521 -0.00004 0.00031 -0.00172 -0.00140 3.13381 D87 -3.12788 0.00000 -0.00202 0.00099 -0.00102 -3.12890 D88 0.00379 -0.00003 -0.00152 0.00009 -0.00143 0.00237 D89 -0.00440 -0.00005 -0.00092 -0.00039 -0.00131 -0.00571 D90 3.13193 -0.00005 -0.00128 -0.00018 -0.00146 3.13047 D91 -3.13607 -0.00003 -0.00143 0.00052 -0.00091 -3.13698 D92 0.00027 -0.00003 -0.00178 0.00072 -0.00107 -0.00080 D93 -0.00567 0.00007 0.00165 -0.00010 0.00155 -0.00412 D94 3.12283 0.00007 0.00240 0.00033 0.00272 3.12555 D95 3.14115 0.00007 0.00201 -0.00030 0.00171 -3.14033 D96 -0.01354 0.00008 0.00276 0.00013 0.00288 -0.01065 Item Value Threshold Converged? Maximum Force 0.002404 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.153897 0.001800 NO RMS Displacement 0.026930 0.001200 NO Predicted change in Energy=-1.387137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.173948 -0.004771 -0.144779 2 6 0 0.122231 -0.197120 1.681505 3 6 0 1.288345 -0.639532 2.327343 4 6 0 1.310212 -0.794531 3.713050 5 6 0 0.174214 -0.501370 4.470926 6 6 0 -0.987616 -0.058793 3.836855 7 6 0 -1.016522 0.089281 2.448823 8 1 0 -1.931683 0.415793 1.965603 9 1 0 -1.877389 0.164052 4.419821 10 1 0 0.193394 -0.620128 5.551225 11 1 0 2.216501 -1.142889 4.201457 12 1 0 2.162584 -0.865698 1.724804 13 6 0 0.746094 1.695150 -0.544473 14 6 0 0.710399 2.724295 0.406383 15 6 0 1.162632 4.005697 0.081181 16 6 0 1.655182 4.271981 -1.195930 17 6 0 1.695579 3.251054 -2.149252 18 6 0 1.244939 1.972240 -1.827079 19 1 0 1.288829 1.186700 -2.575609 20 1 0 2.080287 3.450560 -3.145892 21 1 0 2.009035 5.268015 -1.448282 22 1 0 1.132890 4.792390 0.830514 23 1 0 0.338450 2.526597 1.407478 24 6 0 -1.634226 0.053296 -0.632826 25 6 0 -2.218300 -1.159601 -1.026362 26 6 0 -3.555482 -1.214050 -1.418938 27 6 0 -4.326339 -0.049062 -1.435293 28 6 0 -3.752597 1.167223 -1.060750 29 6 0 -2.414059 1.219196 -0.664186 30 1 0 -1.976971 2.175282 -0.389830 31 1 0 -4.344133 2.079175 -1.081196 32 1 0 -5.366613 -0.088054 -1.747828 33 1 0 -3.993909 -2.161858 -1.720924 34 1 0 -1.608014 -2.060391 -1.036262 35 6 0 1.244477 -1.148508 -0.772677 36 1 0 1.158495 -2.160003 -0.384419 37 1 0 1.547382 -1.058531 -1.811680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837114 0.000000 3 C 2.784994 1.404513 0.000000 4 C 4.098496 2.428039 1.394520 0.000000 5 C 4.642342 2.806446 2.419777 1.396714 0.000000 6 C 4.147958 2.428256 2.792111 2.415916 1.395625 7 C 2.855317 1.402698 2.420400 2.791610 2.419839 8 H 3.010692 2.162160 3.407807 3.876641 3.398917 9 H 5.007201 3.409883 3.878929 3.402824 2.157423 10 H 5.729180 3.893421 3.404806 2.157912 1.086976 11 H 4.935292 3.410367 2.151080 1.086855 2.157567 12 H 2.862029 2.147536 1.085586 2.164423 3.409917 13 C 1.837617 2.987451 3.740602 4.964196 5.505085 14 C 2.835376 3.241379 3.916560 4.865795 5.216600 15 C 4.136714 4.615965 5.161317 6.021166 6.368711 16 C 4.646459 5.531947 6.055657 7.063048 7.555885 17 C 4.115054 5.388879 5.944948 7.133152 7.760282 18 C 2.808154 4.275132 4.907389 6.192925 6.850552 19 H 2.927712 4.625898 5.232023 6.593404 7.331139 20 H 4.957834 6.359505 6.878395 8.103018 8.790152 21 H 5.733144 6.574443 7.047968 7.992633 8.466959 22 H 4.988339 5.161475 5.636528 6.289209 6.495810 23 H 2.973951 2.745992 3.431155 4.158110 4.310483 24 C 1.873781 2.916159 4.217113 5.317440 5.443013 25 C 2.798870 3.706346 4.879997 5.919941 6.031382 26 C 4.122436 4.916550 6.150395 7.084368 7.007784 27 C 4.681876 5.433795 6.784598 7.670193 7.439286 28 C 4.198848 4.939199 6.336768 7.229777 6.985949 29 C 2.909580 3.733763 5.109982 6.089786 6.002406 30 H 3.072317 3.784887 5.095929 6.038128 5.951387 31 H 5.062881 5.723849 7.122803 7.950761 7.609253 32 H 5.768406 6.472992 7.823019 8.654496 8.339334 33 H 4.950584 5.690284 6.827017 7.715657 7.646533 34 H 2.862814 3.721799 4.660642 5.716154 5.994665 35 C 1.687727 2.861395 3.141832 4.500152 5.390697 36 H 2.381552 3.032293 3.111648 4.321665 5.224390 37 H 2.403184 3.869810 4.168234 5.536117 6.455010 6 7 8 9 10 6 C 0.000000 7 C 1.396208 0.000000 8 H 2.148972 1.085187 0.000000 9 H 1.086833 2.152096 2.467693 0.000000 10 H 2.156141 3.404711 4.294854 2.486595 0.000000 11 H 3.402141 3.878454 4.963463 4.302989 2.487592 12 H 3.877578 3.397484 4.296885 4.964362 4.310396 13 C 5.027733 3.826937 3.886866 5.819892 6.543968 14 C 4.732544 3.754612 3.839394 5.418411 6.158072 15 C 5.937064 5.068802 5.100318 6.543987 7.229042 16 C 7.146252 6.157695 6.142563 7.803256 8.461303 17 C 7.347659 6.204400 6.174768 8.090018 8.748711 18 C 6.417909 5.190672 5.186318 7.214031 7.890848 19 H 6.917598 5.635946 5.620374 7.746405 8.397025 20 H 8.395614 7.224213 7.171687 9.149008 9.786250 21 H 8.080067 7.152671 7.122354 8.694215 9.325228 22 H 6.088400 5.418314 5.462110 6.585319 7.243142 23 H 3.787422 2.976719 3.149683 4.423321 5.205146 24 C 4.517601 3.143153 2.640401 5.059707 6.483531 25 C 5.135878 3.883412 3.393503 5.615085 7.026517 26 C 5.962542 4.806720 4.092459 6.229467 7.936622 27 C 6.240409 5.104937 4.185278 6.350207 8.340595 28 C 5.756281 4.578773 3.610981 5.878725 7.904661 29 C 4.891561 3.594529 2.791762 5.220007 6.986648 30 H 4.882088 3.651275 2.940394 5.214183 6.915267 31 H 6.326480 5.243444 4.227261 6.325639 8.477287 32 H 7.096841 6.047034 5.083519 7.090707 9.190916 33 H 6.659548 5.596360 4.948488 6.899149 8.531974 34 H 5.304579 4.137242 3.904797 5.898267 6.979571 35 C 5.236173 4.125809 4.475847 6.199266 6.432394 36 H 5.180737 4.221047 4.659027 6.139915 6.207617 37 H 6.271494 5.103230 5.342789 7.214941 7.499190 11 12 13 14 15 11 H 0.000000 12 H 2.492700 0.000000 13 C 5.721924 3.703242 0.000000 14 C 5.623703 4.090858 1.401620 0.000000 15 C 6.677967 5.237546 2.429727 1.397234 0.000000 16 C 7.666009 5.931601 2.809074 2.419784 1.394462 17 C 7.740129 5.672217 2.428513 2.789144 2.414197 18 C 6.855014 4.638085 1.403818 2.416542 2.789835 19 H 7.226077 4.844516 2.163007 3.404564 3.875720 20 H 8.666133 6.508497 3.410120 3.875914 3.400627 21 H 8.547648 6.907568 3.895800 3.405401 2.156178 22 H 6.911224 5.820137 3.410733 2.152999 1.086863 23 H 4.979811 3.864689 2.160461 1.086104 2.150832 24 C 6.295177 4.562755 2.892995 3.702899 4.894252 25 C 6.855497 5.181451 4.143604 5.070964 6.271974 26 C 8.056655 6.534579 5.266088 6.086057 7.194213 27 C 8.705065 7.263554 5.437409 6.037550 6.990677 28 C 8.285986 6.847002 4.558889 4.949270 5.789682 29 C 7.120114 5.567739 3.198036 3.629556 4.594875 30 H 7.048076 5.554741 2.769391 2.856103 3.664611 31 H 9.018317 7.673544 5.132832 5.308235 5.948703 32 H 9.695890 8.327827 6.480206 7.034202 7.920550 33 H 8.641880 7.173247 6.223197 7.108476 8.238703 34 H 6.549995 4.823711 4.459571 5.509036 6.761847 35 C 5.068222 2.675875 2.896006 4.083383 5.225093 36 H 4.814994 2.670625 3.880451 4.968151 6.183256 37 H 6.050839 3.594770 3.135384 4.464315 5.420088 16 17 18 19 20 16 C 0.000000 17 C 1.397407 0.000000 18 C 2.419806 1.393642 0.000000 19 H 3.399513 2.146808 1.085954 0.000000 20 H 2.158193 1.086782 2.150001 2.465094 0.000000 21 H 1.086728 2.158181 3.404330 4.294962 2.487991 22 H 2.156407 3.401667 3.876675 4.962559 4.302310 23 H 3.399689 3.875173 3.404614 4.308541 4.961943 24 C 5.379089 4.859301 3.660353 3.688260 5.626235 25 C 6.673432 6.002766 4.737468 4.495025 6.650101 26 C 7.569497 6.931388 5.776077 5.528909 7.516837 27 C 7.382906 6.903912 5.939554 5.861530 7.497891 28 C 6.237136 5.933785 5.119637 5.264138 6.601816 29 C 5.114780 4.819024 3.912501 4.167250 5.597946 30 H 4.270653 4.211944 3.533782 4.052206 5.067895 31 H 6.388532 6.244370 5.639637 5.895765 6.885989 32 H 8.283725 7.822105 6.925584 6.826794 8.362577 33 H 8.578003 7.864690 6.674396 6.312737 8.391998 34 H 7.125509 6.353261 5.002684 4.615722 6.958785 35 C 5.452479 4.631910 3.294060 2.950547 5.242342 36 H 6.501975 5.716873 4.377690 4.002340 6.320906 37 H 5.367041 4.325325 3.045862 2.385686 4.732442 21 22 23 24 25 21 H 0.000000 22 H 2.487320 0.000000 23 H 4.296696 2.469381 0.000000 24 C 6.413394 5.679553 3.764507 0.000000 25 C 7.704714 7.078465 5.103783 1.402544 0.000000 26 C 8.542943 7.944695 6.094568 2.432151 1.394681 27 C 8.270940 7.640466 6.039505 2.811032 2.417508 28 C 7.082590 6.370769 4.967565 2.431346 2.787356 29 C 6.047438 5.251923 3.684752 1.403013 2.414159 30 H 5.154955 4.243787 2.952103 2.163180 3.403653 31 H 7.118019 6.404214 5.321679 3.413037 3.874512 32 H 9.120163 8.527023 7.024250 3.897938 3.403028 33 H 9.555767 9.008633 7.108997 3.414522 2.154001 34 H 8.182808 7.613017 5.549869 2.152003 1.088104 35 C 6.497135 6.154425 4.368106 3.122631 3.472076 36 H 7.551866 7.057797 5.084053 3.572071 3.579895 37 H 6.353768 6.433216 4.967659 3.570503 3.848026 26 27 28 29 30 26 C 0.000000 27 C 1.397027 0.000000 28 C 2.416115 1.395999 0.000000 29 C 2.791627 2.420723 1.397013 0.000000 30 H 3.877928 3.400034 2.149224 1.086470 0.000000 31 H 3.403141 2.157567 1.087194 2.153752 2.467931 32 H 2.157830 1.086908 2.157045 3.405988 4.296105 33 H 1.087085 2.157776 3.402476 3.878678 4.964940 34 H 2.157629 3.404990 3.875219 3.397622 4.300573 35 C 4.843713 5.716803 5.515101 4.359206 4.644553 36 H 4.917991 5.970244 5.970484 4.925485 5.350315 37 H 5.120318 5.971708 5.797211 4.711454 4.990017 31 32 33 34 35 31 H 0.000000 32 H 2.487317 0.000000 33 H 4.303286 2.487107 0.000000 34 H 4.962295 4.303894 2.484261 0.000000 35 C 6.461090 6.766239 5.419109 3.006280 0.000000 36 H 6.981050 6.980608 5.322924 2.844011 1.086858 37 H 6.714817 6.982065 5.650795 3.400224 1.085990 36 37 36 H 0.000000 37 H 1.844329 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.024168 0.058453 0.977215 2 6 0 -1.651409 0.478778 0.235325 3 6 0 -2.414383 1.482510 0.854235 4 6 0 -3.653051 1.849890 0.329429 5 6 0 -4.140403 1.228407 -0.822550 6 6 0 -3.387058 0.231927 -1.444858 7 6 0 -2.150412 -0.145097 -0.917643 8 1 0 -1.582766 -0.934504 -1.399563 9 1 0 -3.763676 -0.260895 -2.337321 10 1 0 -5.104881 1.517520 -1.232078 11 1 0 -4.237272 2.624022 0.819999 12 1 0 -2.023579 1.954787 1.750184 13 6 0 1.260340 1.147023 0.241081 14 6 0 1.038919 1.835694 -0.959437 15 6 0 2.027435 2.667035 -1.492327 16 6 0 3.246102 2.819272 -0.831873 17 6 0 3.474210 2.137359 0.366338 18 6 0 2.489676 1.307571 0.899612 19 1 0 2.677897 0.789353 1.835197 20 1 0 4.420647 2.252937 0.887868 21 1 0 4.014160 3.467596 -1.245081 22 1 0 1.839425 3.198085 -2.421794 23 1 0 0.089992 1.733129 -1.477742 24 6 0 0.383624 -1.609898 0.227972 25 6 0 0.028955 -2.739911 0.979244 26 6 0 0.302885 -4.024318 0.509780 27 6 0 0.949218 -4.196309 -0.716742 28 6 0 1.321395 -3.079379 -1.466919 29 6 0 1.042798 -1.793667 -0.996840 30 1 0 1.351814 -0.933582 -1.584361 31 1 0 1.833906 -3.206125 -2.417318 32 1 0 1.170122 -5.196233 -1.081052 33 1 0 0.021426 -4.890308 1.103578 34 1 0 -0.451799 -2.601477 1.945516 35 6 0 -0.117544 0.303250 2.644481 36 1 0 -1.002744 -0.081805 3.143895 37 1 0 0.802054 0.289881 3.222006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3275085 0.3151999 0.2059766 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.5164455144 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.80D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999380 -0.000805 0.001622 -0.035157 Ang= -4.03 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.54965366 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0080 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 15 0.001671791 -0.000096483 -0.000267579 2 6 0.000131951 -0.000170643 -0.000003687 3 6 -0.000021967 0.000308658 -0.000117512 4 6 -0.000066288 -0.000003525 0.000112137 5 6 0.000114236 -0.000055595 -0.000104473 6 6 -0.000095115 0.000032763 -0.000161860 7 6 -0.000213550 0.000005779 0.000049456 8 1 -0.000028887 0.000108914 -0.000239388 9 1 0.000038026 -0.000017620 0.000046315 10 1 0.000016274 0.000029640 0.000002714 11 1 -0.000019604 -0.000013868 0.000013655 12 1 0.000023281 -0.000002377 -0.000026633 13 6 0.000122515 -0.000207045 0.000093594 14 6 -0.000009399 0.000008206 0.000122714 15 6 0.000029206 -0.000065831 -0.000023444 16 6 -0.000045072 -0.000083414 -0.000026122 17 6 -0.000018531 0.000059643 0.000022081 18 6 -0.000203257 0.000033927 -0.000098586 19 1 -0.000042795 -0.000029481 0.000007410 20 1 0.000025588 0.000012205 0.000017851 21 1 -0.000019975 -0.000000466 -0.000002966 22 1 0.000019824 0.000006286 -0.000019853 23 1 0.000063422 -0.000079851 -0.000000982 24 6 -0.000550773 -0.001170433 -0.000079852 25 6 0.000186448 0.000161061 0.000397654 26 6 -0.000323981 0.000204315 -0.000092458 27 6 0.000175063 -0.000354608 -0.000022047 28 6 0.000315501 0.000187145 0.000091183 29 6 -0.000147600 0.000412181 -0.000154582 30 1 0.000086268 -0.000038739 0.000242203 31 1 -0.000086185 -0.000058099 -0.000110653 32 1 -0.000009527 0.000055554 -0.000007605 33 1 -0.000008920 -0.000008467 0.000078393 34 1 0.000138926 0.000133664 -0.000237292 35 6 -0.001529820 0.000725308 0.000792468 36 1 0.000078279 -0.000068339 -0.000349505 37 1 0.000204647 0.000039635 0.000057251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671791 RMS 0.000297793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001449165 RMS 0.000176018 Search for a local minimum. Step number 15 out of a maximum of 208 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 9 10 12 13 14 15 DE= -6.31D-05 DEPred=-1.39D-05 R= 4.55D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 4.0363D+00 3.1012D-01 Trust test= 4.55D+00 RLast= 1.03D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00131 0.00430 0.00693 0.01373 0.01447 Eigenvalues --- 0.01497 0.01715 0.01759 0.01763 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01768 0.01769 0.01771 0.01782 Eigenvalues --- 0.01842 0.01867 0.01884 0.01922 0.02124 Eigenvalues --- 0.03667 0.04184 0.06215 0.08055 0.08964 Eigenvalues --- 0.15056 0.15615 0.15938 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16008 0.16010 0.16036 0.16048 Eigenvalues --- 0.16065 0.16276 0.16737 0.19561 0.21897 Eigenvalues --- 0.21995 0.22003 0.22010 0.22025 0.22058 Eigenvalues --- 0.23082 0.23253 0.23553 0.23639 0.23953 Eigenvalues --- 0.24460 0.26357 0.26717 0.30804 0.34701 Eigenvalues --- 0.34799 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34821 0.34840 0.34931 0.34998 0.35190 Eigenvalues --- 0.37203 0.38282 0.38292 0.38417 0.38629 Eigenvalues --- 0.38959 0.40124 0.41415 0.41733 0.41784 Eigenvalues --- 0.41787 0.41791 0.41793 0.41865 0.41898 Eigenvalues --- 0.41923 0.42137 0.42263 0.46058 0.50808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-2.29436577D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.15086 0.05434 -2.00000 0.32426 0.91652 RFO-DIIS coefs: -0.44599 Iteration 1 RMS(Cart)= 0.05928278 RMS(Int)= 0.00122014 Iteration 2 RMS(Cart)= 0.00203203 RMS(Int)= 0.00011789 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00011788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47164 -0.00045 -0.00186 -0.00038 -0.00225 3.46940 R2 3.47259 -0.00036 -0.00476 0.00081 -0.00396 3.46864 R3 3.54093 0.00018 -0.00258 0.00379 0.00121 3.54215 R4 3.18934 -0.00145 -0.00418 -0.00454 -0.00872 3.18062 R5 2.65415 -0.00021 -0.00053 -0.00046 -0.00099 2.65316 R6 2.65071 -0.00002 0.00111 -0.00052 0.00059 2.65130 R7 2.63526 0.00004 0.00070 -0.00009 0.00061 2.63587 R8 2.05146 0.00003 0.00016 0.00003 0.00018 2.05164 R9 2.63941 -0.00005 -0.00031 -0.00013 -0.00044 2.63897 R10 2.05386 -0.00001 0.00003 -0.00007 -0.00004 2.05382 R11 2.63735 0.00011 0.00096 -0.00021 0.00075 2.63810 R12 2.05409 -0.00000 0.00008 -0.00002 0.00006 2.05414 R13 2.63845 -0.00013 -0.00017 -0.00054 -0.00071 2.63774 R14 2.05382 -0.00001 -0.00003 -0.00000 -0.00003 2.05379 R15 2.05071 0.00016 0.00041 -0.00013 0.00028 2.05099 R16 2.64868 -0.00006 0.00032 -0.00037 -0.00004 2.64864 R17 2.65283 -0.00003 0.00006 0.00007 0.00014 2.65297 R18 2.64039 -0.00005 -0.00020 -0.00005 -0.00025 2.64014 R19 2.05244 -0.00001 -0.00015 -0.00016 -0.00031 2.05213 R20 2.63515 -0.00001 0.00062 -0.00030 0.00032 2.63547 R21 2.05387 -0.00001 0.00004 -0.00003 0.00001 2.05389 R22 2.64072 -0.00007 0.00022 -0.00037 -0.00016 2.64055 R23 2.05362 -0.00001 0.00005 -0.00004 0.00000 2.05362 R24 2.63360 -0.00001 0.00039 -0.00037 0.00002 2.63362 R25 2.05372 -0.00001 0.00004 -0.00005 -0.00000 2.05372 R26 2.05216 0.00001 0.00078 0.00008 0.00086 2.05302 R27 2.65042 -0.00042 -0.00241 -0.00163 -0.00404 2.64639 R28 2.65131 0.00019 0.00006 0.00171 0.00178 2.65309 R29 2.63556 0.00015 0.00222 -0.00011 0.00212 2.63769 R30 2.05622 -0.00003 0.00067 -0.00037 0.00030 2.05651 R31 2.64000 -0.00021 -0.00050 -0.00121 -0.00171 2.63829 R32 2.05429 -0.00001 -0.00003 0.00001 -0.00002 2.05428 R33 2.63806 0.00016 0.00194 0.00045 0.00238 2.64044 R34 2.05396 0.00001 0.00006 0.00001 0.00007 2.05403 R35 2.63997 -0.00019 -0.00116 -0.00102 -0.00218 2.63780 R36 2.05450 0.00000 0.00008 -0.00002 0.00006 2.05456 R37 2.05313 0.00006 0.00228 -0.00088 0.00140 2.05453 R38 2.05386 -0.00007 0.00014 -0.00089 -0.00076 2.05311 R39 2.05222 0.00001 0.00156 -0.00120 0.00037 2.05259 A1 1.89847 -0.00018 -0.00147 0.00202 0.00051 1.89898 A2 1.80802 -0.00032 -0.00328 0.00362 0.00039 1.80841 A3 1.89309 0.00046 0.00646 0.00036 0.00692 1.90001 A4 1.78762 0.00023 -0.00075 -0.00143 -0.00214 1.78549 A5 1.92675 0.00003 0.00410 0.00053 0.00457 1.93133 A6 2.13672 -0.00026 -0.00575 -0.00440 -0.01017 2.12655 A7 2.05638 0.00043 -0.00045 -0.00054 -0.00100 2.05538 A8 2.14752 -0.00072 -0.00093 0.00035 -0.00059 2.14693 A9 2.07923 0.00029 0.00139 0.00019 0.00157 2.08080 A10 2.10013 -0.00017 -0.00056 -0.00005 -0.00061 2.09952 A11 2.07034 0.00007 0.00119 -0.00017 0.00102 2.07136 A12 2.11267 0.00009 -0.00067 0.00022 -0.00045 2.11222 A13 2.09798 -0.00003 -0.00038 -0.00020 -0.00058 2.09739 A14 2.08890 0.00003 0.00043 0.00016 0.00059 2.08949 A15 2.09630 -0.00001 -0.00004 0.00004 -0.00000 2.09630 A16 2.09108 0.00011 0.00076 0.00009 0.00085 2.09193 A17 2.09670 -0.00006 -0.00057 0.00011 -0.00046 2.09624 A18 2.09540 -0.00005 -0.00018 -0.00020 -0.00039 2.09501 A19 2.09732 -0.00008 -0.00007 -0.00004 -0.00012 2.09721 A20 2.09771 -0.00003 -0.00096 -0.00007 -0.00103 2.09667 A21 2.08812 0.00010 0.00104 0.00011 0.00115 2.08927 A22 2.10060 -0.00012 -0.00113 0.00001 -0.00111 2.09949 A23 2.09726 -0.00014 -0.00072 -0.00067 -0.00139 2.09587 A24 2.08524 0.00026 0.00183 0.00068 0.00251 2.08775 A25 2.12204 -0.00012 -0.00026 0.00178 0.00144 2.12348 A26 2.08513 0.00001 -0.00041 -0.00199 -0.00248 2.08266 A27 2.07595 0.00012 0.00088 0.00023 0.00108 2.07703 A28 2.10278 -0.00009 -0.00091 -0.00030 -0.00120 2.10158 A29 2.09482 -0.00002 0.00021 -0.00009 0.00010 2.09492 A30 2.08553 0.00011 0.00072 0.00039 0.00110 2.08663 A31 2.09741 0.00001 0.00043 0.00007 0.00050 2.09791 A32 2.08805 0.00002 -0.00013 0.00013 0.00000 2.08805 A33 2.09771 -0.00003 -0.00030 -0.00020 -0.00050 2.09722 A34 2.08920 0.00006 0.00021 0.00018 0.00038 2.08958 A35 2.09752 -0.00003 -0.00013 -0.00008 -0.00021 2.09732 A36 2.09646 -0.00003 -0.00008 -0.00010 -0.00017 2.09628 A37 2.09825 -0.00003 -0.00044 -0.00010 -0.00054 2.09771 A38 2.09640 -0.00000 0.00033 -0.00018 0.00016 2.09656 A39 2.08853 0.00004 0.00011 0.00028 0.00039 2.08892 A40 2.10277 -0.00006 -0.00015 -0.00007 -0.00021 2.10256 A41 2.09595 -0.00001 -0.00035 -0.00012 -0.00048 2.09547 A42 2.08444 0.00007 0.00051 0.00020 0.00070 2.08513 A43 2.03548 0.00027 0.00420 0.00169 0.00588 2.04136 A44 2.17480 -0.00051 -0.00819 -0.00172 -0.00991 2.16489 A45 2.07247 0.00024 0.00375 -0.00000 0.00376 2.07623 A46 2.10832 -0.00009 -0.00203 -0.00005 -0.00212 2.10620 A47 2.07704 -0.00006 0.00023 -0.00231 -0.00214 2.07491 A48 2.09771 0.00015 0.00199 0.00226 0.00419 2.10190 A49 2.09413 -0.00005 -0.00062 0.00012 -0.00050 2.09363 A50 2.09314 0.00001 -0.00004 -0.00009 -0.00013 2.09301 A51 2.09587 0.00003 0.00070 -0.00007 0.00063 2.09650 A52 2.09051 0.00011 0.00117 0.00058 0.00175 2.09226 A53 2.09620 0.00000 0.00044 0.00006 0.00051 2.09671 A54 2.09643 -0.00011 -0.00162 -0.00065 -0.00226 2.09417 A55 2.09712 -0.00005 -0.00043 -0.00072 -0.00116 2.09596 A56 2.09690 -0.00011 -0.00166 -0.00061 -0.00227 2.09463 A57 2.08915 0.00016 0.00208 0.00134 0.00342 2.09257 A58 2.10365 -0.00015 -0.00183 0.00008 -0.00175 2.10190 A59 2.09673 -0.00006 -0.00216 -0.00013 -0.00229 2.09444 A60 2.08275 0.00022 0.00399 0.00007 0.00406 2.08681 A61 2.03488 0.00037 0.00477 0.00607 0.01169 2.04657 A62 2.06771 -0.00003 -0.00271 0.00593 0.00407 2.07178 A63 2.02745 -0.00026 -0.00659 0.00566 0.00007 2.02752 D1 -1.55012 0.00005 0.01599 -0.00111 0.01484 -1.53528 D2 1.58009 -0.00001 0.01463 -0.00128 0.01332 1.59341 D3 2.84080 0.00000 0.01860 -0.00184 0.01687 2.85768 D4 -0.31218 -0.00006 0.01725 -0.00201 0.01535 -0.29683 D5 0.54609 0.00025 0.02393 0.00092 0.02478 0.57086 D6 -2.60689 0.00019 0.02257 0.00076 0.02325 -2.58364 D7 -0.31523 0.00042 0.03595 0.04682 0.08272 -0.23251 D8 2.81455 0.00047 0.04032 0.04764 0.08790 2.90245 D9 1.59086 0.00010 0.03141 0.05093 0.08241 1.67327 D10 -1.56254 0.00015 0.03577 0.05176 0.08759 -1.47496 D11 -2.39045 -0.00005 0.02638 0.04482 0.07120 -2.31925 D12 0.73933 0.00001 0.03075 0.04565 0.07638 0.81571 D13 -1.65300 -0.00021 0.00522 -0.04234 -0.03708 -1.69008 D14 1.52092 -0.00017 0.01262 -0.04110 -0.02845 1.49247 D15 2.65624 0.00002 0.00822 -0.04526 -0.03700 2.61924 D16 -0.45303 0.00005 0.01562 -0.04402 -0.02837 -0.48140 D17 0.48781 -0.00005 0.00738 -0.04161 -0.03429 0.45352 D18 -2.62146 -0.00002 0.01478 -0.04037 -0.02566 -2.64712 D19 0.79070 -0.00001 0.00156 -0.01008 -0.00844 0.78226 D20 -2.93828 0.00006 -0.00213 0.02226 0.01991 -2.91838 D21 2.86920 0.00007 0.00608 -0.00708 -0.00081 2.86839 D22 -0.85979 0.00014 0.00239 0.02526 0.02754 -0.83225 D23 -1.31023 0.00021 0.00430 -0.01217 -0.00768 -1.31791 D24 1.24397 0.00028 0.00061 0.02018 0.02067 1.26464 D25 3.13351 -0.00002 -0.00027 -0.00103 -0.00129 3.13222 D26 -0.01858 -0.00004 -0.00338 -0.00097 -0.00435 -0.02292 D27 0.00284 0.00005 0.00105 -0.00087 0.00018 0.00303 D28 3.13394 0.00003 -0.00206 -0.00081 -0.00287 3.13107 D29 -3.12549 0.00002 -0.00074 0.00118 0.00045 -3.12504 D30 0.02994 -0.00000 0.00007 -0.00087 -0.00081 0.02913 D31 0.00457 -0.00004 -0.00212 0.00100 -0.00111 0.00346 D32 -3.12319 -0.00007 -0.00131 -0.00105 -0.00237 -3.12555 D33 -0.00810 -0.00003 0.00051 0.00017 0.00069 -0.00741 D34 3.13561 -0.00002 -0.00084 0.00043 -0.00041 3.13520 D35 -3.13894 -0.00001 0.00369 0.00011 0.00381 -3.13513 D36 0.00477 -0.00000 0.00233 0.00037 0.00271 0.00747 D37 0.00590 -0.00000 -0.00103 0.00040 -0.00063 0.00527 D38 -3.13880 0.00002 -0.00006 -0.00013 -0.00019 -3.13899 D39 -3.13781 -0.00001 0.00033 0.00014 0.00048 -3.13734 D40 0.00068 0.00002 0.00131 -0.00039 0.00091 0.00159 D41 0.00153 0.00001 -0.00003 -0.00027 -0.00030 0.00122 D42 3.13368 0.00002 0.00061 -0.00017 0.00044 3.13412 D43 -3.13697 -0.00001 -0.00100 0.00026 -0.00074 -3.13771 D44 -0.00481 -0.00000 -0.00036 0.00037 0.00000 -0.00481 D45 -0.00678 0.00001 0.00162 -0.00044 0.00118 -0.00560 D46 3.12108 0.00004 0.00081 0.00159 0.00240 3.12347 D47 -3.13899 0.00000 0.00100 -0.00054 0.00046 -3.13853 D48 -0.01113 0.00002 0.00019 0.00149 0.00167 -0.00946 D49 3.13139 0.00004 0.00371 0.00015 0.00384 3.13523 D50 0.00036 0.00008 0.00428 -0.00054 0.00373 0.00408 D51 0.00155 -0.00002 -0.00064 -0.00066 -0.00130 0.00025 D52 -3.12949 0.00002 -0.00007 -0.00134 -0.00141 -3.13090 D53 -3.13157 -0.00005 -0.00278 0.00078 -0.00204 -3.13361 D54 0.00257 -0.00002 -0.00423 0.00280 -0.00146 0.00110 D55 -0.00147 0.00000 0.00140 0.00159 0.00300 0.00153 D56 3.13266 0.00003 -0.00005 0.00362 0.00358 3.13624 D57 -0.00038 0.00003 0.00018 -0.00041 -0.00024 -0.00061 D58 -3.13678 0.00002 -0.00023 -0.00086 -0.00108 -3.13786 D59 3.13071 -0.00001 -0.00038 0.00026 -0.00013 3.13058 D60 -0.00568 -0.00002 -0.00079 -0.00018 -0.00098 -0.00666 D61 -0.00089 -0.00002 -0.00047 0.00057 0.00010 -0.00079 D62 -3.13917 -0.00002 -0.00072 -0.00068 -0.00140 -3.14057 D63 3.13548 -0.00001 -0.00005 0.00101 0.00096 3.13643 D64 -0.00280 -0.00001 -0.00031 -0.00024 -0.00054 -0.00335 D65 0.00097 0.00001 0.00123 0.00036 0.00159 0.00257 D66 -3.13909 0.00001 0.00056 -0.00051 0.00005 -3.13904 D67 3.13925 0.00000 0.00148 0.00161 0.00309 -3.14084 D68 -0.00081 0.00001 0.00081 0.00074 0.00155 0.00074 D69 0.00022 0.00000 -0.00171 -0.00145 -0.00317 -0.00295 D70 -3.13396 -0.00002 -0.00027 -0.00346 -0.00374 -3.13770 D71 3.14029 -0.00000 -0.00105 -0.00059 -0.00164 3.13865 D72 0.00611 -0.00003 0.00040 -0.00260 -0.00220 0.00390 D73 -3.13130 0.00004 0.00491 0.00149 0.00634 -3.12496 D74 -0.00583 -0.00008 0.00748 -0.00530 0.00217 -0.00367 D75 -0.02006 -0.00000 -0.00238 0.00028 -0.00210 -0.02216 D76 3.10541 -0.00013 0.00018 -0.00650 -0.00628 3.09914 D77 3.12546 -0.00007 -0.00686 -0.00181 -0.00871 3.11675 D78 -0.00412 -0.00012 -0.00683 -0.00414 -0.01101 -0.01514 D79 0.01682 -0.00004 0.00061 -0.00057 0.00005 0.01687 D80 -3.11276 -0.00008 0.00064 -0.00290 -0.00225 -3.11501 D81 0.01053 0.00003 0.00179 0.00087 0.00265 0.01318 D82 -3.14120 0.00000 0.00579 -0.00337 0.00241 -3.13878 D83 -3.11475 0.00016 -0.00084 0.00778 0.00695 -3.10781 D84 0.01671 0.00014 0.00316 0.00353 0.00671 0.02342 D85 0.00254 -0.00002 0.00055 -0.00173 -0.00116 0.00138 D86 3.13381 -0.00003 0.00067 -0.00226 -0.00158 3.13223 D87 -3.12890 0.00000 -0.00346 0.00253 -0.00092 -3.12982 D88 0.00237 -0.00000 -0.00334 0.00199 -0.00134 0.00102 D89 -0.00571 -0.00002 -0.00233 0.00144 -0.00088 -0.00659 D90 3.13047 -0.00001 -0.00457 0.00257 -0.00201 3.12846 D91 -3.13698 -0.00001 -0.00245 0.00198 -0.00047 -3.13745 D92 -0.00080 0.00000 -0.00470 0.00310 -0.00160 -0.00240 D93 -0.00412 0.00005 0.00177 -0.00029 0.00146 -0.00266 D94 3.12555 0.00009 0.00172 0.00202 0.00372 3.12927 D95 -3.14033 0.00004 0.00401 -0.00140 0.00261 -3.13772 D96 -0.01065 0.00008 0.00396 0.00091 0.00486 -0.00579 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.317460 0.001800 NO RMS Displacement 0.059488 0.001200 NO Predicted change in Energy=-1.026013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.180311 -0.012726 -0.129709 2 6 0 0.117846 -0.195041 1.696073 3 6 0 1.286861 -0.612513 2.352053 4 6 0 1.301670 -0.757589 3.739254 5 6 0 0.154997 -0.479676 4.486291 6 6 0 -1.010374 -0.061703 3.841247 7 6 0 -1.031943 0.077362 2.452524 8 1 0 -1.947547 0.386579 1.958551 9 1 0 -1.907332 0.149079 4.417622 10 1 0 0.168452 -0.590767 5.567522 11 1 0 2.209985 -1.087068 4.236863 12 1 0 2.168570 -0.830464 1.757248 13 6 0 0.748847 1.684654 -0.535686 14 6 0 0.796808 2.696076 0.433443 15 6 0 1.241246 3.977218 0.097222 16 6 0 1.642353 4.260565 -1.208083 17 6 0 1.599004 3.257064 -2.179480 18 6 0 1.154077 1.978816 -1.847236 19 1 0 1.128617 1.206474 -2.610863 20 1 0 1.912295 3.470075 -3.198089 21 1 0 1.988863 5.257034 -1.468780 22 1 0 1.276608 4.751109 0.859539 23 1 0 0.496708 2.484237 1.455368 24 6 0 -1.625374 0.040630 -0.629826 25 6 0 -2.199479 -1.160331 -1.064842 26 6 0 -3.533084 -1.204828 -1.474460 27 6 0 -4.303664 -0.040645 -1.467695 28 6 0 -3.736716 1.166923 -1.052143 29 6 0 -2.404687 1.208410 -0.636925 30 1 0 -1.968843 2.154748 -0.326262 31 1 0 -4.331229 2.077188 -1.057609 32 1 0 -5.339939 -0.070306 -1.794348 33 1 0 -3.967001 -2.144304 -1.807381 34 1 0 -1.582885 -2.056492 -1.096741 35 6 0 1.241416 -1.159803 -0.755118 36 1 0 1.163939 -2.172289 -0.368778 37 1 0 1.562872 -1.064608 -1.788269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.835925 0.000000 3 C 2.782686 1.403990 0.000000 4 C 4.096479 2.427444 1.394844 0.000000 5 C 4.639627 2.804945 2.419449 1.396481 0.000000 6 C 4.145916 2.427433 2.792557 2.416651 1.396021 7 C 2.854051 1.403010 2.421337 2.792590 2.419778 8 H 3.007998 2.161718 3.407994 3.877813 3.400083 9 H 5.006262 3.409780 3.879364 3.402929 2.157140 10 H 5.726492 3.891950 3.404490 2.157447 1.087006 11 H 4.933634 3.410040 2.151713 1.086834 2.157339 12 H 2.860503 2.147784 1.085683 2.164526 3.409575 13 C 1.835524 2.985324 3.729004 4.954318 5.500658 14 C 2.834575 3.227039 3.855902 4.807398 5.188729 15 C 4.134819 4.607179 5.113901 5.973813 6.348840 16 C 4.643433 5.532691 6.045481 7.055074 7.556985 17 C 4.111663 5.397293 5.967064 7.158020 7.776946 18 C 2.804346 4.284212 4.936259 6.222424 6.867016 19 H 2.922646 4.640647 5.288128 6.649171 7.359392 20 H 4.954254 6.372280 6.918293 8.146946 8.816935 21 H 5.730126 6.575875 7.038690 7.985708 8.469698 22 H 4.987444 5.148487 5.567419 6.216039 6.463162 23 H 2.974457 2.716617 3.319374 4.046422 4.253004 24 C 1.874423 2.916190 4.218923 5.319172 5.441976 25 C 2.802655 3.731545 4.912214 5.958152 6.068108 26 C 4.125381 4.939761 6.182629 7.124442 7.046868 27 C 4.679425 5.439027 6.794959 7.684145 7.451333 28 C 4.193514 4.925981 6.323865 7.214330 6.966418 29 C 2.903559 3.711567 5.086971 6.062439 5.970675 30 H 3.058666 3.737060 5.042887 5.975481 5.883159 31 H 5.057938 5.704390 7.100931 7.923093 7.576187 32 H 5.766065 6.479662 7.835886 8.672028 8.355139 33 H 4.955644 5.723617 6.873888 7.774768 7.705334 34 H 2.867227 3.762618 4.713247 5.778810 6.056140 35 C 1.683112 2.863828 3.155329 4.512735 5.395855 36 H 2.385035 3.044245 3.138620 4.346984 5.239714 37 H 2.401823 3.871032 4.174068 5.542201 6.457117 6 7 8 9 10 6 C 0.000000 7 C 1.395834 0.000000 8 H 2.150301 1.085337 0.000000 9 H 1.086818 2.152454 2.470841 0.000000 10 H 2.156285 3.404490 4.296199 2.485663 0.000000 11 H 3.402733 3.879415 4.964616 4.302677 2.486931 12 H 3.878109 3.398653 4.296992 4.964884 4.310002 13 C 5.030125 3.831971 3.895735 5.826537 6.539384 14 C 4.741770 3.778715 3.897590 5.447316 6.128371 15 C 5.949824 5.091534 5.150304 6.575261 7.207049 16 C 7.156445 6.168557 6.158142 7.820048 8.462661 17 C 7.353381 6.203858 6.159627 8.091707 8.767458 18 C 6.419299 5.184800 5.161328 7.208926 7.909036 19 H 6.914715 5.619681 5.569071 7.728822 8.428403 20 H 8.400459 7.218620 7.141237 9.144268 9.816688 21 H 8.092019 7.164559 7.138855 8.713282 9.328463 22 H 6.106065 5.450773 5.536436 6.631449 7.206161 23 H 3.800727 3.020620 3.260021 4.472954 5.145212 24 C 4.514332 3.139171 2.631192 5.056481 6.482561 25 C 5.166300 3.907287 3.405481 5.644229 7.065391 26 C 5.993958 4.829174 4.102690 6.260413 7.979220 27 C 6.247484 5.107465 4.180067 6.357307 8.354443 28 C 5.734782 4.559126 3.588083 5.856704 7.884147 29 C 4.859148 3.564883 2.760593 5.188255 6.953649 30 H 4.816580 3.593740 2.889159 5.150818 6.844163 31 H 6.292990 5.215902 4.199681 6.290551 8.441414 32 H 7.106697 6.051162 5.079500 7.100669 9.209255 33 H 6.707150 5.630023 4.966468 6.946402 8.596781 34 H 5.356367 4.177817 3.928916 5.947942 7.044709 35 C 5.234782 4.121614 4.463718 6.195565 6.438232 36 H 5.187149 4.224047 4.652484 6.142563 6.223493 37 H 6.270475 5.101126 5.335508 7.213074 7.501773 11 12 13 14 15 11 H 0.000000 12 H 2.493201 0.000000 13 C 5.709167 3.687679 0.000000 14 C 5.547546 4.008825 1.401601 0.000000 15 C 6.612268 5.170051 2.428761 1.397102 0.000000 16 C 7.652897 5.915123 2.808165 2.420161 1.394630 17 C 7.772660 5.703518 2.428436 2.790267 2.414536 18 C 6.894262 4.681192 1.403890 2.417354 2.789646 19 H 7.302127 4.930621 2.163156 3.405409 3.876007 20 H 8.725520 6.566254 3.410240 3.877036 3.400967 21 H 8.535274 6.891820 3.894895 3.405577 2.156206 22 H 6.808952 5.723237 3.410034 2.152888 1.086870 23 H 4.840068 3.724715 2.160371 1.085941 2.151253 24 C 6.298122 4.566283 2.889395 3.748186 4.923701 25 C 6.896145 5.210841 4.131171 5.108275 6.291533 26 C 8.100365 6.564522 5.250270 6.132301 7.219281 27 C 8.721502 7.274193 5.419701 6.092518 7.024116 28 C 8.271476 6.837737 4.544783 5.009802 5.830858 29 C 7.093534 5.550113 3.190899 3.688957 4.636604 30 H 6.985276 5.510962 2.765987 2.918735 3.715563 31 H 8.990631 7.656714 5.121881 5.376153 5.999686 32 H 9.716515 8.340827 6.460451 7.090528 7.954400 33 H 8.706652 7.216508 6.206234 7.151534 8.259926 34 H 6.616115 4.870505 4.443864 5.530941 6.768081 35 C 5.085596 2.698159 2.895118 4.059329 5.207251 36 H 4.846014 2.707354 3.882804 4.947659 6.167623 37 H 6.059825 3.604495 3.128904 4.434592 5.392451 16 17 18 19 20 16 C 0.000000 17 C 1.397321 0.000000 18 C 2.419361 1.393651 0.000000 19 H 3.399881 2.147620 1.086410 0.000000 20 H 2.158209 1.086780 2.150245 2.466349 0.000000 21 H 1.086730 2.158000 3.403940 4.295511 2.487890 22 H 2.156262 3.401727 3.876500 4.962865 4.302266 23 H 3.400267 3.876137 3.405111 4.308854 4.962905 24 C 5.368452 4.810768 3.600556 3.587222 5.556273 25 C 6.645774 5.931633 4.659692 4.366712 6.549664 26 C 7.531708 6.836948 5.678383 5.370032 7.380906 27 C 7.343223 6.798750 5.831742 5.689623 7.345581 28 C 6.207200 5.840333 5.021076 5.109074 6.466910 29 C 5.101020 4.754577 3.837080 4.047304 5.505545 30 H 4.272331 4.168819 3.478067 3.963948 5.004070 31 H 6.361876 6.149664 5.542723 5.742879 6.745620 32 H 8.237266 7.705105 6.809842 6.643725 8.191440 33 H 8.535008 7.764898 6.574736 6.151310 8.247511 34 H 7.093643 6.287338 4.933348 4.504638 6.868398 35 C 5.454018 4.654609 3.324346 3.009283 5.277685 36 H 6.504993 5.739843 4.406542 4.055150 6.356203 37 H 5.357276 4.339493 3.071323 2.454191 4.761622 21 22 23 24 25 21 H 0.000000 22 H 2.486833 0.000000 23 H 4.297159 2.470216 0.000000 24 C 6.401361 5.729601 3.849998 0.000000 25 C 7.673849 7.122608 5.186883 1.400408 0.000000 26 C 8.499859 8.003367 6.199380 2.429800 1.395804 27 C 8.225649 7.714684 6.161403 2.807466 2.417350 28 C 7.048749 6.452468 5.093604 2.429949 2.789152 29 C 6.032133 5.323726 3.797831 1.403955 2.415814 30 H 5.156837 4.322056 3.059691 2.163243 3.404180 31 H 7.086893 6.501780 5.457996 3.413536 3.876331 32 H 9.066305 8.606269 7.152118 3.894408 3.403355 33 H 9.506144 9.063918 7.210660 3.412299 2.154924 34 H 8.147605 7.638532 5.608581 2.148891 1.088261 35 C 6.499522 6.127580 4.326645 3.110501 3.454807 36 H 7.555485 7.032418 5.045388 3.570073 3.580663 37 H 6.344029 6.396515 4.924651 3.567695 3.832466 26 27 28 29 30 26 C 0.000000 27 C 1.396124 0.000000 28 C 2.417648 1.397259 0.000000 29 C 2.792573 2.420006 1.395861 0.000000 30 H 3.879686 3.402059 2.151296 1.087211 0.000000 31 H 3.403297 2.157347 1.087226 2.154836 2.474218 32 H 2.157359 1.086945 2.156833 3.404475 4.297724 33 H 1.087076 2.157339 3.404062 3.879624 4.966709 34 H 2.161315 3.406448 3.877033 3.397996 4.298505 35 C 4.828595 5.701596 5.503060 4.349307 4.634213 36 H 4.921437 5.970444 5.969401 4.923019 5.342226 37 H 5.107534 5.963850 5.797175 4.715265 4.997472 31 32 33 34 35 31 H 0.000000 32 H 2.484353 0.000000 33 H 4.303001 2.487287 0.000000 34 H 4.964096 4.306629 2.489323 0.000000 35 C 6.451666 6.751388 5.404082 2.982857 0.000000 36 H 6.980646 6.982193 5.328875 2.844008 1.086458 37 H 6.719016 6.974057 5.634323 3.370138 1.086185 36 37 36 H 0.000000 37 H 1.844196 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.040323 0.049349 0.979848 2 6 0 -1.714061 0.203598 0.241318 3 6 0 -2.621040 1.082561 0.854508 4 6 0 -3.903099 1.248868 0.330812 5 6 0 -4.290272 0.547990 -0.813315 6 6 0 -3.393035 -0.325847 -1.429958 7 6 0 -2.111696 -0.501182 -0.904809 8 1 0 -1.427018 -1.195455 -1.381420 9 1 0 -3.692045 -0.878793 -2.316534 10 1 0 -5.288837 0.680244 -1.221920 11 1 0 -4.599674 1.927209 0.816451 12 1 0 -2.307535 1.615951 1.746650 13 6 0 1.049828 1.331886 0.247852 14 6 0 0.675531 2.050283 -0.895954 15 6 0 1.522590 3.026320 -1.426743 16 6 0 2.749806 3.294854 -0.821084 17 6 0 3.129289 2.584030 0.320506 18 6 0 2.287128 1.608412 0.850786 19 1 0 2.592244 1.065357 1.740889 20 1 0 4.083100 2.789668 0.799096 21 1 0 3.407838 4.054843 -1.233869 22 1 0 1.218193 3.578297 -2.312153 23 1 0 -0.282166 1.856908 -1.369969 24 6 0 0.632912 -1.527152 0.221652 25 6 0 0.512609 -2.698221 0.980115 26 6 0 1.005350 -3.912198 0.498729 27 6 0 1.639614 -3.963551 -0.743943 28 6 0 1.780878 -2.798329 -1.501989 29 6 0 1.282007 -1.586301 -1.021838 30 1 0 1.406798 -0.682741 -1.613475 31 1 0 2.285264 -2.833512 -2.464494 32 1 0 2.032123 -4.905726 -1.117698 33 1 0 0.903019 -4.814277 1.096656 34 1 0 0.044944 -2.643346 1.961232 35 6 0 -0.160064 0.252515 2.646357 36 1 0 -0.966879 -0.268313 3.154469 37 1 0 0.749828 0.402236 3.220358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3296918 0.3150712 0.2059761 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1561.4242524113 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.79D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996684 -0.004149 -0.003023 -0.081212 Ang= -9.34 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.54978243 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0080 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 15 -0.000538587 -0.000595377 -0.000047786 2 6 -0.000058262 0.000008245 -0.000069554 3 6 0.000107157 -0.000063797 0.000343357 4 6 -0.000034455 -0.000011454 -0.000084921 5 6 -0.000049521 0.000036430 -0.000024684 6 6 0.000040691 -0.000030372 0.000115372 7 6 0.000090200 -0.000002899 -0.000141607 8 1 0.000043845 0.000027485 0.000083053 9 1 -0.000016690 -0.000005537 -0.000021777 10 1 -0.000012001 0.000014599 -0.000008471 11 1 0.000001027 -0.000006150 -0.000000736 12 1 -0.000017522 0.000049717 -0.000045089 13 6 -0.000048218 0.000079921 -0.000043099 14 6 0.000220190 -0.000091782 -0.000054353 15 6 0.000108208 0.000072926 -0.000085295 16 6 -0.000072696 -0.000015414 0.000091584 17 6 0.000026912 -0.000065343 0.000000227 18 6 -0.000019264 0.000011706 -0.000228871 19 1 -0.000108339 0.000138141 0.000029668 20 1 -0.000000245 0.000016902 0.000008195 21 1 0.000014852 -0.000008266 0.000010599 22 1 0.000001918 0.000003036 -0.000015033 23 1 -0.000064553 -0.000008480 -0.000053212 24 6 0.000447795 0.001112546 0.000138127 25 6 -0.000365092 -0.000241033 -0.000014777 26 6 0.000369773 -0.000205677 0.000091560 27 6 -0.000042275 0.000437625 0.000086517 28 6 -0.000424061 -0.000327960 -0.000200040 29 6 0.000212077 -0.000053452 0.000149786 30 1 -0.000296629 -0.000248330 -0.000080573 31 1 0.000056064 0.000021887 0.000041868 32 1 0.000002260 -0.000059511 -0.000027119 33 1 -0.000036022 0.000016773 -0.000011631 34 1 -0.000165305 0.000023035 -0.000109202 35 6 0.000587838 -0.000520977 -0.000200722 36 1 -0.000169081 0.000043069 0.000057282 37 1 0.000208011 0.000447768 0.000321358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112546 RMS 0.000206814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745239 RMS 0.000139798 Search for a local minimum. Step number 16 out of a maximum of 208 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 13 14 15 16 DE= -1.29D-04 DEPred=-1.03D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 4.0363D+00 6.7939D-01 Trust test= 1.26D+00 RLast= 2.26D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00098 0.00341 0.00662 0.01374 0.01447 Eigenvalues --- 0.01508 0.01715 0.01760 0.01763 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01769 0.01769 0.01772 0.01782 Eigenvalues --- 0.01847 0.01869 0.01886 0.01953 0.02130 Eigenvalues --- 0.03600 0.04161 0.06281 0.08496 0.08982 Eigenvalues --- 0.15550 0.15773 0.15933 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16005 0.16007 0.16016 0.16035 0.16054 Eigenvalues --- 0.16084 0.16399 0.17814 0.19738 0.21979 Eigenvalues --- 0.22000 0.22003 0.22022 0.22024 0.22058 Eigenvalues --- 0.23082 0.23511 0.23570 0.23870 0.24049 Eigenvalues --- 0.25571 0.26346 0.26704 0.31361 0.34703 Eigenvalues --- 0.34802 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34824 0.34842 0.34935 0.34996 0.35212 Eigenvalues --- 0.37459 0.38288 0.38293 0.38417 0.38626 Eigenvalues --- 0.39006 0.41171 0.41638 0.41732 0.41784 Eigenvalues --- 0.41789 0.41790 0.41800 0.41866 0.41919 Eigenvalues --- 0.42022 0.42125 0.45172 0.46039 0.51979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-1.27701140D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77092 -0.63790 0.68178 -1.20142 0.18178 RFO-DIIS coefs: 0.46772 -0.26288 Iteration 1 RMS(Cart)= 0.06748056 RMS(Int)= 0.00141155 Iteration 2 RMS(Cart)= 0.00237415 RMS(Int)= 0.00002492 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00002488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46940 0.00014 -0.00167 0.00164 -0.00004 3.46936 R2 3.46864 0.00022 -0.00385 0.00247 -0.00138 3.46726 R3 3.54215 0.00023 -0.00074 0.00184 0.00109 3.54324 R4 3.18062 0.00035 -0.00783 0.00258 -0.00524 3.17538 R5 2.65316 0.00017 -0.00074 0.00060 -0.00014 2.65302 R6 2.65130 -0.00007 0.00084 -0.00046 0.00038 2.65169 R7 2.63587 -0.00007 0.00057 -0.00040 0.00018 2.63605 R8 2.05164 0.00000 0.00016 -0.00015 0.00001 2.05166 R9 2.63897 0.00000 -0.00041 0.00019 -0.00022 2.63875 R10 2.05382 0.00000 0.00000 -0.00002 -0.00002 2.05380 R11 2.63810 -0.00010 0.00084 -0.00065 0.00019 2.63829 R12 2.05414 -0.00001 0.00005 -0.00003 0.00002 2.05416 R13 2.63774 0.00004 -0.00051 0.00013 -0.00037 2.63737 R14 2.05379 0.00000 -0.00003 0.00003 -0.00000 2.05378 R15 2.05099 -0.00007 0.00054 -0.00031 0.00023 2.05122 R16 2.64864 -0.00009 -0.00009 -0.00029 -0.00038 2.64826 R17 2.65297 0.00018 0.00036 0.00022 0.00058 2.65355 R18 2.64014 0.00006 -0.00014 0.00008 -0.00005 2.64009 R19 2.05213 -0.00003 -0.00037 0.00014 -0.00022 2.05191 R20 2.63547 -0.00013 0.00028 -0.00033 -0.00005 2.63542 R21 2.05389 -0.00001 0.00003 -0.00002 0.00001 2.05390 R22 2.64055 -0.00001 0.00008 -0.00004 0.00004 2.64060 R23 2.05362 -0.00001 0.00002 -0.00001 0.00000 2.05363 R24 2.63362 -0.00004 0.00000 -0.00021 -0.00021 2.63341 R25 2.05372 -0.00000 0.00003 -0.00002 0.00001 2.05373 R26 2.05302 -0.00012 0.00107 -0.00054 0.00053 2.05355 R27 2.64639 0.00046 -0.00419 0.00182 -0.00237 2.64402 R28 2.65309 0.00000 0.00124 -0.00024 0.00100 2.65409 R29 2.63769 -0.00024 0.00252 -0.00121 0.00132 2.63901 R30 2.05651 -0.00011 0.00055 -0.00039 0.00016 2.05668 R31 2.63829 0.00008 -0.00143 0.00044 -0.00099 2.63730 R32 2.05428 0.00000 -0.00001 0.00005 0.00003 2.05431 R33 2.64044 -0.00035 0.00256 -0.00112 0.00144 2.64187 R34 2.05403 0.00001 0.00008 -0.00002 0.00006 2.05409 R35 2.63780 0.00032 -0.00198 0.00080 -0.00118 2.63661 R36 2.05456 -0.00001 0.00007 -0.00006 0.00002 2.05457 R37 2.05453 -0.00036 0.00228 -0.00121 0.00107 2.05560 R38 2.05311 -0.00001 -0.00104 0.00004 -0.00100 2.05210 R39 2.05259 -0.00020 0.00009 -0.00086 -0.00077 2.05182 A1 1.89898 0.00027 0.00310 0.00023 0.00326 1.90224 A2 1.80841 -0.00019 -0.00273 0.00283 0.00016 1.80858 A3 1.90001 -0.00011 0.00710 -0.00278 0.00433 1.90434 A4 1.78549 -0.00005 -0.00392 -0.00103 -0.00491 1.78058 A5 1.93133 -0.00041 0.00538 -0.00397 0.00131 1.93263 A6 2.12655 0.00052 -0.00878 0.00491 -0.00387 2.12267 A7 2.05538 0.00022 0.00003 -0.00031 -0.00029 2.05509 A8 2.14693 -0.00011 -0.00136 0.00147 0.00011 2.14704 A9 2.08080 -0.00011 0.00134 -0.00115 0.00019 2.08099 A10 2.09952 0.00003 -0.00048 0.00050 0.00002 2.09954 A11 2.07136 -0.00008 0.00097 -0.00072 0.00025 2.07162 A12 2.11222 0.00004 -0.00053 0.00025 -0.00028 2.11194 A13 2.09739 0.00002 -0.00047 0.00021 -0.00026 2.09713 A14 2.08949 -0.00001 0.00042 -0.00021 0.00021 2.08970 A15 2.09630 -0.00001 0.00005 0.00000 0.00006 2.09636 A16 2.09193 -0.00001 0.00071 -0.00043 0.00027 2.09220 A17 2.09624 0.00002 -0.00050 0.00040 -0.00009 2.09615 A18 2.09501 -0.00001 -0.00021 0.00003 -0.00018 2.09483 A19 2.09721 0.00000 -0.00001 0.00006 0.00004 2.09725 A20 2.09667 0.00002 -0.00089 0.00049 -0.00040 2.09627 A21 2.08927 -0.00003 0.00091 -0.00055 0.00036 2.08963 A22 2.09949 0.00007 -0.00108 0.00083 -0.00025 2.09924 A23 2.09587 0.00002 -0.00096 0.00079 -0.00017 2.09570 A24 2.08775 -0.00009 0.00204 -0.00162 0.00041 2.08817 A25 2.12348 0.00008 0.00260 -0.00020 0.00236 2.12585 A26 2.08266 -0.00000 -0.00337 0.00069 -0.00272 2.07993 A27 2.07703 -0.00008 0.00089 -0.00051 0.00036 2.07739 A28 2.10158 0.00005 -0.00112 0.00057 -0.00054 2.10104 A29 2.09492 -0.00006 0.00036 -0.00025 0.00009 2.09502 A30 2.08663 0.00001 0.00077 -0.00030 0.00045 2.08709 A31 2.09791 0.00000 0.00064 -0.00023 0.00040 2.09832 A32 2.08805 0.00001 -0.00027 0.00010 -0.00016 2.08789 A33 2.09722 -0.00001 -0.00037 0.00013 -0.00024 2.09698 A34 2.08958 0.00001 0.00019 -0.00010 0.00008 2.08966 A35 2.09732 -0.00001 -0.00007 0.00004 -0.00003 2.09729 A36 2.09628 -0.00000 -0.00012 0.00007 -0.00005 2.09623 A37 2.09771 0.00001 -0.00050 0.00022 -0.00028 2.09743 A38 2.09656 -0.00002 0.00026 -0.00018 0.00008 2.09664 A39 2.08892 0.00002 0.00024 -0.00004 0.00019 2.08911 A40 2.10256 0.00001 -0.00010 0.00006 -0.00004 2.10252 A41 2.09547 0.00003 -0.00024 0.00032 0.00008 2.09555 A42 2.08513 -0.00004 0.00035 -0.00038 -0.00003 2.08510 A43 2.04136 -0.00033 0.00584 -0.00231 0.00355 2.04492 A44 2.16489 0.00075 -0.01038 0.00494 -0.00542 2.15946 A45 2.07623 -0.00041 0.00450 -0.00259 0.00193 2.07815 A46 2.10620 0.00021 -0.00258 0.00149 -0.00112 2.10508 A47 2.07491 0.00005 -0.00218 0.00032 -0.00189 2.07302 A48 2.10190 -0.00026 0.00483 -0.00180 0.00300 2.10490 A49 2.09363 0.00006 -0.00047 0.00030 -0.00018 2.09346 A50 2.09301 0.00001 -0.00004 0.00009 0.00005 2.09306 A51 2.09650 -0.00007 0.00053 -0.00040 0.00013 2.09663 A52 2.09226 -0.00008 0.00173 -0.00089 0.00083 2.09309 A53 2.09671 -0.00002 0.00038 -0.00024 0.00014 2.09685 A54 2.09417 0.00010 -0.00211 0.00113 -0.00098 2.09319 A55 2.09596 0.00009 -0.00113 0.00046 -0.00068 2.09528 A56 2.09463 0.00002 -0.00188 0.00102 -0.00085 2.09378 A57 2.09257 -0.00012 0.00300 -0.00147 0.00153 2.09410 A58 2.10190 0.00013 -0.00203 0.00124 -0.00079 2.10110 A59 2.09444 0.00010 -0.00225 0.00134 -0.00091 2.09352 A60 2.08681 -0.00023 0.00429 -0.00257 0.00171 2.08853 A61 2.04657 -0.00009 0.01105 -0.00195 0.00900 2.05557 A62 2.07178 -0.00019 0.00564 -0.00044 0.00510 2.07688 A63 2.02752 0.00031 0.00292 0.00314 0.00595 2.03348 D1 -1.53528 0.00011 0.00256 0.00042 0.00295 -1.53233 D2 1.59341 0.00010 0.00255 0.00091 0.00343 1.59684 D3 2.85768 0.00015 0.00686 0.00025 0.00718 2.86485 D4 -0.29683 0.00014 0.00686 0.00074 0.00766 -0.28917 D5 0.57086 -0.00029 0.01509 -0.00593 0.00913 0.58000 D6 -2.58364 -0.00030 0.01508 -0.00544 0.00961 -2.57402 D7 -0.23251 0.00015 0.09071 0.00035 0.09105 -0.14145 D8 2.90245 0.00012 0.09457 -0.00340 0.09114 2.99360 D9 1.67327 0.00001 0.08704 0.00314 0.09022 1.76349 D10 -1.47496 -0.00003 0.09090 -0.00062 0.09031 -1.38464 D11 -2.31925 0.00037 0.07685 0.00603 0.08286 -2.23639 D12 0.81571 0.00033 0.08071 0.00227 0.08296 0.89866 D13 -1.69008 0.00004 -0.05852 0.00109 -0.05743 -1.74751 D14 1.49247 -0.00004 -0.05919 -0.00004 -0.05921 1.43326 D15 2.61924 -0.00017 -0.05954 0.00024 -0.05927 2.55997 D16 -0.48140 -0.00025 -0.06021 -0.00089 -0.06106 -0.54246 D17 0.45352 0.00008 -0.05720 0.00321 -0.05405 0.39947 D18 -2.64712 -0.00000 -0.05788 0.00208 -0.05584 -2.70296 D19 0.78226 0.00009 -0.02022 0.00635 -0.01394 0.76832 D20 -2.91838 0.00026 0.01813 0.00875 0.02684 -2.89154 D21 2.86839 0.00010 -0.00889 0.00248 -0.00639 2.86200 D22 -0.83225 0.00027 0.02946 0.00488 0.03439 -0.79786 D23 -1.31791 0.00006 -0.01642 0.00121 -0.01520 -1.33311 D24 1.26464 0.00023 0.02193 0.00361 0.02558 1.29022 D25 3.13222 0.00001 0.00180 -0.00164 0.00016 3.13238 D26 -0.02292 0.00001 -0.00113 0.00103 -0.00009 -0.02301 D27 0.00303 0.00002 0.00183 -0.00213 -0.00030 0.00273 D28 3.13107 0.00003 -0.00110 0.00054 -0.00055 3.13052 D29 -3.12504 -0.00001 -0.00208 0.00081 -0.00126 -3.12630 D30 0.02913 -0.00002 -0.00185 0.00122 -0.00063 0.02850 D31 0.00346 -0.00002 -0.00209 0.00132 -0.00078 0.00268 D32 -3.12555 -0.00003 -0.00186 0.00172 -0.00014 -3.12569 D33 -0.00741 -0.00001 -0.00056 0.00154 0.00098 -0.00643 D34 3.13520 -0.00001 -0.00145 0.00144 -0.00001 3.13519 D35 -3.13513 -0.00002 0.00242 -0.00119 0.00123 -3.13390 D36 0.00747 -0.00001 0.00153 -0.00129 0.00024 0.00772 D37 0.00527 0.00000 -0.00047 -0.00012 -0.00058 0.00469 D38 -3.13899 0.00001 0.00048 -0.00105 -0.00057 -3.13956 D39 -3.13734 -0.00000 0.00043 -0.00002 0.00041 -3.13692 D40 0.00159 -0.00000 0.00137 -0.00095 0.00042 0.00201 D41 0.00122 -0.00000 0.00021 -0.00070 -0.00050 0.00073 D42 3.13412 0.00000 0.00072 -0.00087 -0.00015 3.13397 D43 -3.13771 -0.00001 -0.00073 0.00023 -0.00051 -3.13821 D44 -0.00481 -0.00000 -0.00022 0.00006 -0.00016 -0.00497 D45 -0.00560 0.00001 0.00109 0.00009 0.00118 -0.00442 D46 3.12347 0.00002 0.00084 -0.00030 0.00054 3.12402 D47 -3.13853 0.00000 0.00059 0.00025 0.00084 -3.13769 D48 -0.00946 0.00002 0.00035 -0.00014 0.00020 -0.00926 D49 3.13523 -0.00007 0.00138 -0.00332 -0.00196 3.13327 D50 0.00408 -0.00007 0.00203 -0.00435 -0.00232 0.00176 D51 0.00025 -0.00004 -0.00245 0.00042 -0.00204 -0.00179 D52 -3.13090 -0.00003 -0.00180 -0.00061 -0.00240 -3.13330 D53 -3.13361 0.00006 -0.00002 0.00407 0.00403 -3.12958 D54 0.00110 0.00010 0.00082 0.00463 0.00543 0.00653 D55 0.00153 0.00003 0.00370 0.00041 0.00412 0.00565 D56 3.13624 0.00006 0.00454 0.00097 0.00553 -3.14142 D57 -0.00061 0.00002 0.00068 -0.00113 -0.00045 -0.00107 D58 -3.13786 0.00001 -0.00045 -0.00059 -0.00104 -3.13890 D59 3.13058 0.00002 0.00003 -0.00011 -0.00009 3.13049 D60 -0.00666 0.00001 -0.00111 0.00043 -0.00068 -0.00734 D61 -0.00079 0.00000 -0.00010 0.00100 0.00089 0.00010 D62 -3.14057 0.00000 -0.00137 0.00091 -0.00046 -3.14103 D63 3.13643 0.00001 0.00103 0.00046 0.00149 3.13792 D64 -0.00335 0.00001 -0.00023 0.00037 0.00013 -0.00321 D65 0.00257 -0.00001 0.00135 -0.00017 0.00119 0.00375 D66 -3.13904 -0.00002 -0.00028 -0.00086 -0.00114 -3.14017 D67 -3.14084 -0.00001 0.00262 -0.00008 0.00254 -3.13830 D68 0.00074 -0.00002 0.00099 -0.00077 0.00022 0.00096 D69 -0.00295 -0.00001 -0.00318 -0.00054 -0.00372 -0.00668 D70 -3.13770 -0.00004 -0.00402 -0.00110 -0.00512 3.14036 D71 3.13865 0.00000 -0.00156 0.00015 -0.00141 3.13724 D72 0.00390 -0.00003 -0.00239 -0.00041 -0.00281 0.00110 D73 -3.12496 -0.00007 -0.00152 -0.00108 -0.00269 -3.12765 D74 -0.00367 -0.00010 -0.00255 -0.00074 -0.00334 -0.00701 D75 -0.02216 0.00004 -0.00135 0.00017 -0.00117 -0.02333 D76 3.09914 0.00001 -0.00238 0.00052 -0.00182 3.09732 D77 3.11675 0.00005 0.00162 0.00121 0.00277 3.11952 D78 -0.01514 0.00002 0.00148 0.00023 0.00166 -0.01348 D79 0.01687 -0.00003 0.00087 0.00005 0.00092 0.01780 D80 -3.11501 -0.00006 0.00073 -0.00093 -0.00019 -3.11520 D81 0.01318 -0.00002 0.00063 0.00014 0.00076 0.01393 D82 -3.13878 -0.00002 0.00265 -0.00121 0.00143 -3.13735 D83 -3.10781 0.00001 0.00173 -0.00023 0.00148 -3.10633 D84 0.02342 0.00001 0.00374 -0.00159 0.00215 0.02557 D85 0.00138 -0.00001 0.00053 -0.00064 -0.00010 0.00128 D86 3.13223 0.00000 0.00037 -0.00081 -0.00043 3.13180 D87 -3.12982 -0.00000 -0.00148 0.00071 -0.00077 -3.13060 D88 0.00102 0.00000 -0.00165 0.00054 -0.00110 -0.00008 D89 -0.00659 0.00001 -0.00103 0.00087 -0.00015 -0.00674 D90 3.12846 0.00003 -0.00336 0.00235 -0.00101 3.12745 D91 -3.13745 0.00001 -0.00088 0.00105 0.00018 -3.13727 D92 -0.00240 0.00002 -0.00321 0.00253 -0.00068 -0.00309 D93 -0.00266 0.00000 0.00035 -0.00059 -0.00025 -0.00291 D94 3.12927 0.00003 0.00047 0.00040 0.00085 3.13011 D95 -3.13772 -0.00001 0.00269 -0.00208 0.00062 -3.13710 D96 -0.00579 0.00002 0.00281 -0.00108 0.00172 -0.00407 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.325013 0.001800 NO RMS Displacement 0.067736 0.001200 NO Predicted change in Energy=-6.550848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.187632 -0.018673 -0.114987 2 6 0 0.110404 -0.189789 1.711295 3 6 0 1.276807 -0.594234 2.379809 4 6 0 1.280811 -0.730645 3.768054 5 6 0 0.125272 -0.457979 4.503048 6 6 0 -1.037883 -0.053346 3.845402 7 6 0 -1.048284 0.078223 2.456020 8 1 0 -1.961809 0.377512 1.951921 9 1 0 -1.941412 0.153005 4.413049 10 1 0 0.129957 -0.562754 5.584992 11 1 0 2.187182 -1.050089 4.275635 12 1 0 2.165306 -0.809395 1.794149 13 6 0 0.751298 1.676741 -0.532509 14 6 0 0.890922 2.670458 0.445730 15 6 0 1.332022 3.949123 0.096070 16 6 0 1.638766 4.247372 -1.231286 17 6 0 1.503155 3.261472 -2.212195 18 6 0 1.058996 1.986485 -1.867109 19 1 0 0.956627 1.228845 -2.639377 20 1 0 1.741649 3.486419 -3.248352 21 1 0 1.982304 5.242166 -1.502123 22 1 0 1.438308 4.709802 0.865074 23 1 0 0.664922 2.446660 1.483925 24 6 0 -1.614421 0.030929 -0.630523 25 6 0 -2.168786 -1.152676 -1.129917 26 6 0 -3.499849 -1.192416 -1.550523 27 6 0 -4.284325 -0.039757 -1.489924 28 6 0 -3.735488 1.152947 -1.009621 29 6 0 -2.407342 1.189228 -0.583716 30 1 0 -1.983559 2.123172 -0.221204 31 1 0 -4.342175 2.054486 -0.974473 32 1 0 -5.318064 -0.064853 -1.825000 33 1 0 -3.920272 -2.119091 -1.933003 34 1 0 -1.538017 -2.036579 -1.203016 35 6 0 1.248820 -1.166842 -0.730720 36 1 0 1.184388 -2.177378 -0.338418 37 1 0 1.598385 -1.065464 -1.753675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.835906 0.000000 3 C 2.782369 1.403917 0.000000 4 C 4.096334 2.427476 1.394937 0.000000 5 C 4.639303 2.804645 2.419244 1.396364 0.000000 6 C 4.145814 2.427260 2.792546 2.416829 1.396122 7 C 2.854287 1.403212 2.421581 2.792918 2.419726 8 H 3.008184 2.161897 3.408227 3.878265 3.400324 9 H 5.006537 3.409828 3.879351 3.402878 2.156985 10 H 5.726178 3.891659 3.404329 2.157293 1.087015 11 H 4.933516 3.410126 2.151916 1.086826 2.157263 12 H 2.860285 2.147882 1.085690 2.164448 3.409306 13 C 1.834794 2.988199 3.730292 4.956887 5.505067 14 C 2.835567 3.223643 3.814155 4.770467 5.180267 15 C 4.134922 4.607808 5.085332 5.948640 6.348248 16 C 4.642311 5.539230 6.050799 7.064148 7.570573 17 C 4.109530 5.407840 6.000350 7.193735 7.799190 18 C 2.801761 4.294295 4.974320 6.259957 6.886664 19 H 2.918938 4.653705 5.349613 6.708195 7.385849 20 H 4.951627 6.385418 6.967353 8.199144 8.846194 21 H 5.728998 6.583024 7.044905 7.996332 8.485417 22 H 4.988305 5.146398 5.518451 6.168515 6.454834 23 H 2.976943 2.703710 3.228629 3.961292 4.224127 24 C 1.875002 2.916821 4.220441 5.320700 5.442344 25 C 2.805130 3.767538 4.949964 6.005660 6.121732 26 C 4.127463 4.967760 6.214641 7.166255 7.094126 27 C 4.678600 5.439114 6.797681 7.687289 7.452193 28 C 4.190935 4.898695 6.297934 7.178953 6.920265 29 C 2.900452 3.675297 5.053332 6.018828 5.916299 30 H 3.051697 3.670017 4.977907 5.891908 5.781702 31 H 5.055280 5.663531 7.059737 7.865526 7.501587 32 H 5.765325 6.479912 7.839195 8.675868 8.356354 33 H 4.959013 5.766235 6.923522 7.840989 7.781290 34 H 2.869428 3.823759 4.779145 5.861979 6.149608 35 C 1.680339 2.866018 3.162918 4.519984 5.399738 36 H 2.388190 3.050455 3.147005 4.354934 5.245746 37 H 2.402352 3.871294 4.172668 5.540980 6.456445 6 7 8 9 10 6 C 0.000000 7 C 1.395636 0.000000 8 H 2.150476 1.085457 0.000000 9 H 1.086815 2.152494 2.471431 0.000000 10 H 2.156274 3.404346 4.296369 2.485222 0.000000 11 H 3.402887 3.879733 4.965060 4.302511 2.486782 12 H 3.878101 3.398985 4.297292 4.964875 4.309753 13 C 5.035918 3.837324 3.901453 5.833609 6.544097 14 C 4.764154 3.810704 3.957813 5.486283 6.119210 15 C 5.974421 5.120458 5.200953 6.615300 7.206265 16 C 7.171707 6.180474 6.170313 7.838369 8.477939 17 C 7.357946 6.199609 6.137024 8.088354 8.792412 18 C 6.417989 5.174121 5.128259 7.197532 7.930670 19 H 6.904669 5.595237 5.506547 7.700181 8.457746 20 H 8.401017 7.206898 7.100968 9.130917 9.849940 21 H 8.109254 7.177580 7.152014 8.734092 9.346415 22 H 6.140151 5.492338 5.613446 6.691415 7.196476 23 H 3.837466 3.080509 3.376405 4.542421 5.114832 24 C 4.513690 3.138390 2.628653 5.055635 6.482895 25 C 5.219317 3.953427 3.447034 5.699208 7.121954 26 C 6.039434 4.865910 4.134895 6.308968 8.030413 27 C 6.245421 5.104543 4.173068 6.353857 8.355468 28 C 5.683614 4.515170 3.538074 5.798616 7.834170 29 C 4.799634 3.510180 2.699414 5.124306 6.896396 30 H 4.708378 3.496296 2.787522 5.035836 6.737438 31 H 6.212286 5.150108 4.128216 6.197152 8.359216 32 H 7.104473 6.048026 5.072008 7.096654 9.210690 33 H 6.779781 5.686829 5.016098 7.025004 8.680252 34 H 5.447006 4.254500 3.995130 6.041291 7.143623 35 C 5.235434 4.120945 4.459790 6.194992 6.442436 36 H 5.191758 4.228646 4.655284 6.146360 6.229415 37 H 6.270882 5.102393 5.337472 7.214105 7.501002 11 12 13 14 15 11 H 0.000000 12 H 2.493228 0.000000 13 C 5.711007 3.686953 0.000000 14 C 5.494627 3.943559 1.401399 0.000000 15 C 6.572076 5.120676 2.428183 1.397074 0.000000 16 C 7.660941 5.916197 2.807852 2.420395 1.394603 17 C 7.819807 5.749886 2.428582 2.790823 2.414588 18 C 6.944558 4.737686 1.404200 2.417703 2.789365 19 H 7.384118 5.027075 2.163716 3.405944 3.876016 20 H 8.797089 6.637794 3.410504 3.877599 3.401036 21 H 8.544994 6.893496 3.894584 3.405720 2.156165 22 H 6.735658 5.643868 3.409499 2.152767 1.086875 23 H 4.726327 3.598511 2.160148 1.085822 2.151409 24 C 6.300092 4.568534 2.883561 3.795019 4.955977 25 C 6.942980 5.239499 4.109669 5.144009 6.307698 26 C 8.142892 6.589955 5.228829 6.179456 7.245251 27 C 8.725987 7.278408 5.405600 6.154283 7.068939 28 C 8.238041 6.821384 4.542383 5.081786 5.892437 29 C 7.052480 5.527914 3.196450 3.759300 4.697017 30 H 6.905522 5.465773 2.788486 3.001160 3.798399 31 H 8.935017 7.629835 5.126548 5.457261 6.077189 32 H 9.721993 8.345861 6.445218 7.154694 8.001635 33 H 8.774448 7.255427 6.180071 7.193450 8.278100 34 H 6.698200 4.919713 4.413534 5.547458 6.764124 35 C 5.094874 2.709737 2.893575 4.029515 5.183011 36 H 4.854468 2.716877 3.883229 4.919606 6.143663 37 H 6.058011 3.601947 3.119053 4.392608 5.351504 16 17 18 19 20 16 C 0.000000 17 C 1.397344 0.000000 18 C 2.419093 1.393540 0.000000 19 H 3.399932 2.147732 1.086691 0.000000 20 H 2.158284 1.086785 2.150268 2.466526 0.000000 21 H 1.086732 2.157992 3.403699 4.295591 2.487946 22 H 2.156096 3.401683 3.876229 4.962888 4.302203 23 H 3.400486 3.876578 3.405361 4.309268 4.963355 24 C 5.359341 4.759977 3.535605 3.475743 5.482394 25 C 6.608195 5.842875 4.562495 4.209314 6.426544 26 C 7.489897 6.730897 5.566749 5.187320 7.228238 27 C 7.316378 6.701845 5.727042 5.513454 7.199886 28 C 6.205417 5.773686 4.941371 4.967677 6.360506 29 C 5.112981 4.715732 3.781297 3.942537 5.439807 30 H 4.318996 4.173362 3.461910 3.910509 4.989914 31 H 6.375450 6.095626 5.474858 5.615238 6.650856 32 H 8.206416 7.598908 6.699004 6.458221 8.029758 33 H 8.480988 7.644735 6.453929 5.957498 8.075224 34 H 7.041362 6.191649 4.834308 4.353088 6.741151 35 C 5.451269 4.676476 3.357214 3.076958 5.313586 36 H 6.502391 5.761402 4.437384 4.116873 6.391937 37 H 5.338609 4.352205 3.101323 2.541688 4.793144 21 22 23 24 25 21 H 0.000000 22 H 2.486556 0.000000 23 H 4.297305 2.470408 0.000000 24 C 6.391643 5.783409 3.937264 0.000000 25 C 7.633091 7.166573 5.274210 1.399155 0.000000 26 C 8.453412 8.065772 6.308412 2.428541 1.396502 27 C 8.195700 7.800824 6.286581 2.805701 2.417375 28 C 7.046802 6.552394 5.220639 2.429314 2.790148 29 C 6.044730 5.411326 3.910892 1.404483 2.416560 30 H 5.205472 4.424910 3.166475 2.163628 3.404593 31 H 7.102025 6.621829 5.591829 3.413756 3.877328 32 H 9.031283 8.699563 7.283736 3.892676 3.403595 33 H 9.445325 9.120164 7.317478 3.411157 2.155599 34 H 8.090874 7.658274 5.672038 2.146666 1.088346 35 C 6.496803 6.092406 4.278199 3.105292 3.440870 36 H 7.552517 6.996151 4.997250 3.577048 3.594476 37 H 6.324308 6.343278 4.867075 3.575705 3.819457 26 27 28 29 30 26 C 0.000000 27 C 1.395600 0.000000 28 C 2.418435 1.398019 0.000000 29 C 2.792941 2.419646 1.395236 0.000000 30 H 3.880638 3.403151 2.152253 1.087776 0.000000 31 H 3.403487 2.157520 1.087234 2.155213 2.476934 32 H 2.156999 1.086978 2.156948 3.403794 4.298667 33 H 1.087094 2.156961 3.404851 3.880014 4.967686 34 H 2.163829 3.407612 3.878061 3.397806 4.297207 35 C 4.818981 5.697579 5.504773 4.352033 4.640266 36 H 4.937754 5.983495 5.978859 4.928968 5.342692 37 H 5.103858 5.977283 5.824531 4.743236 5.034500 31 32 33 34 35 31 H 0.000000 32 H 2.483415 0.000000 33 H 4.302967 2.487043 0.000000 34 H 4.965113 4.308518 2.492956 0.000000 35 C 6.457213 6.748021 5.391824 2.957357 0.000000 36 H 6.989717 6.996754 5.348238 2.859867 1.085926 37 H 6.755109 6.988818 5.621197 3.329159 1.085777 36 37 36 H 0.000000 37 H 1.846808 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.048831 0.045814 0.981858 2 6 0 -1.730983 0.052522 0.246419 3 6 0 -2.708498 0.853513 0.857862 4 6 0 -4.001317 0.906964 0.336700 5 6 0 -4.329517 0.169052 -0.802425 6 6 0 -3.362187 -0.628162 -1.417142 7 6 0 -2.069211 -0.689694 -0.895387 8 1 0 -1.328263 -1.324954 -1.370422 9 1 0 -3.615402 -1.209582 -2.299752 10 1 0 -5.336733 0.212857 -1.208874 11 1 0 -4.752485 1.525443 0.820870 12 1 0 -2.440192 1.415982 1.746885 13 6 0 0.928725 1.414608 0.248880 14 6 0 0.448650 2.169939 -0.829508 15 6 0 1.213918 3.212345 -1.358254 16 6 0 2.463378 3.511203 -0.815621 17 6 0 2.948365 2.763286 0.260473 18 6 0 2.189265 1.719976 0.786994 19 1 0 2.578053 1.145072 1.623192 20 1 0 3.920597 2.991424 0.689215 21 1 0 3.057621 4.322599 -1.227324 22 1 0 0.828588 3.791878 -2.193094 23 1 0 -0.527203 1.952958 -1.253350 24 6 0 0.760523 -1.463892 0.219385 25 6 0 0.811104 -2.624195 0.999626 26 6 0 1.412385 -3.785293 0.509189 27 6 0 1.984371 -3.789293 -0.763806 28 6 0 1.955593 -2.630245 -1.544982 29 6 0 1.348684 -1.472998 -1.055979 30 1 0 1.339334 -0.571589 -1.664775 31 1 0 2.412601 -2.628792 -2.531501 32 1 0 2.461247 -4.688597 -1.145071 33 1 0 1.441926 -4.681701 1.123479 34 1 0 0.390826 -2.599387 2.003244 35 6 0 -0.175747 0.230869 2.647146 36 1 0 -0.935740 -0.347399 3.164111 37 1 0 0.712704 0.483529 3.217873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3317485 0.3142619 0.2058678 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1561.8176042533 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.78D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999051 -0.002276 -0.004349 -0.043279 Ang= -4.99 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.54985719 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0080 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 15 -0.001375761 -0.000613646 -0.000085898 2 6 -0.000217629 0.000151914 -0.000056265 3 6 0.000113414 -0.000099354 0.000395265 4 6 -0.000019886 -0.000045227 -0.000108452 5 6 -0.000093425 0.000057878 0.000039426 6 6 0.000097568 -0.000030562 0.000193185 7 6 0.000136308 -0.000063846 -0.000188278 8 1 0.000236416 -0.000079642 0.000301475 9 1 -0.000031413 0.000006034 -0.000047751 10 1 -0.000008803 0.000004037 -0.000011192 11 1 0.000012026 0.000005018 -0.000003687 12 1 -0.000018570 0.000027809 -0.000071487 13 6 -0.000166332 0.000229238 -0.000154100 14 6 0.000364591 -0.000130534 -0.000083059 15 6 0.000112620 0.000096974 -0.000021176 16 6 -0.000038879 -0.000031530 0.000052869 17 6 0.000047176 0.000016056 -0.000015989 18 6 0.000015329 -0.000071868 -0.000219169 19 1 -0.000127236 0.000146143 0.000072259 20 1 -0.000004502 0.000024443 0.000005486 21 1 0.000028749 -0.000011281 0.000011044 22 1 -0.000017151 0.000007853 -0.000012423 23 1 -0.000115038 -0.000000242 -0.000053164 24 6 0.000828912 0.001850585 0.000368015 25 6 -0.000551488 -0.000389350 -0.000137013 26 6 0.000600388 -0.000346926 0.000088407 27 6 -0.000106319 0.000720266 0.000163174 28 6 -0.000665054 -0.000483682 -0.000373612 29 6 0.000356368 -0.000194539 0.000165069 30 1 -0.000448283 -0.000350614 -0.000315429 31 1 0.000095597 0.000045482 0.000103741 32 1 0.000009183 -0.000094929 -0.000011990 33 1 -0.000032078 0.000041900 -0.000069860 34 1 -0.000275115 -0.000052794 0.000002091 35 6 0.001453944 -0.000939081 -0.000301147 36 1 -0.000348859 -0.000038029 0.000101065 37 1 0.000153230 0.000636045 0.000278572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850585 RMS 0.000358590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001288065 RMS 0.000226315 Search for a local minimum. Step number 17 out of a maximum of 208 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 14 15 16 17 DE= -7.48D-05 DEPred=-6.55D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 4.0363D+00 7.9734D-01 Trust test= 1.14D+00 RLast= 2.66D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00061 0.00330 0.00660 0.01386 0.01450 Eigenvalues --- 0.01511 0.01713 0.01760 0.01762 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01768 0.01771 0.01773 0.01783 Eigenvalues --- 0.01851 0.01868 0.01886 0.01963 0.02177 Eigenvalues --- 0.03547 0.04123 0.06294 0.08544 0.09009 Eigenvalues --- 0.15552 0.15793 0.15942 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16009 0.16020 0.16036 0.16058 Eigenvalues --- 0.16080 0.16462 0.18040 0.19685 0.21986 Eigenvalues --- 0.22003 0.22007 0.22023 0.22032 0.22059 Eigenvalues --- 0.23082 0.23523 0.23570 0.23927 0.24155 Eigenvalues --- 0.26060 0.26347 0.26708 0.32272 0.34710 Eigenvalues --- 0.34803 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34826 0.34847 0.34932 0.34997 0.35200 Eigenvalues --- 0.37833 0.38288 0.38292 0.38422 0.38621 Eigenvalues --- 0.39071 0.41378 0.41710 0.41744 0.41788 Eigenvalues --- 0.41789 0.41792 0.41800 0.41869 0.41922 Eigenvalues --- 0.42044 0.42155 0.46022 0.48038 0.59424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.11996527D-04. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.10244 1.29086 -1.79635 0.39701 0.13982 RFO-DIIS coefs: -0.01644 -0.11734 0.00000 Iteration 1 RMS(Cart)= 0.09479477 RMS(Int)= 0.00285247 Iteration 2 RMS(Cart)= 0.00482542 RMS(Int)= 0.00024157 Iteration 3 RMS(Cart)= 0.00001134 RMS(Int)= 0.00024148 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46936 0.00044 -0.00211 0.00195 -0.00016 3.46920 R2 3.46726 0.00038 -0.00389 0.00197 -0.00191 3.46535 R3 3.54324 0.00020 0.00128 0.00053 0.00180 3.54504 R4 3.17538 0.00100 -0.01110 0.00354 -0.00756 3.16782 R5 2.65302 0.00027 -0.00105 0.00079 -0.00026 2.65276 R6 2.65169 -0.00013 0.00062 -0.00015 0.00047 2.65216 R7 2.63605 -0.00006 0.00062 -0.00035 0.00027 2.63632 R8 2.05166 0.00002 0.00019 -0.00015 0.00005 2.05170 R9 2.63875 -0.00001 -0.00051 0.00020 -0.00031 2.63844 R10 2.05380 0.00001 -0.00004 0.00002 -0.00002 2.05378 R11 2.63829 -0.00015 0.00080 -0.00050 0.00030 2.63859 R12 2.05416 -0.00001 0.00005 -0.00002 0.00003 2.05419 R13 2.63737 0.00012 -0.00088 0.00034 -0.00053 2.63684 R14 2.05378 0.00000 -0.00003 0.00002 -0.00001 2.05377 R15 2.05122 -0.00036 0.00051 -0.00028 0.00023 2.05145 R16 2.64826 -0.00008 -0.00032 -0.00019 -0.00051 2.64775 R17 2.65355 0.00017 0.00047 0.00031 0.00078 2.65433 R18 2.64009 0.00007 -0.00018 0.00010 -0.00008 2.64001 R19 2.05191 -0.00003 -0.00047 0.00014 -0.00033 2.05158 R20 2.63542 -0.00008 0.00016 -0.00020 -0.00003 2.63539 R21 2.05390 -0.00000 0.00002 -0.00001 0.00001 2.05390 R22 2.64060 -0.00001 -0.00012 0.00015 0.00003 2.64063 R23 2.05363 -0.00000 -0.00001 0.00001 0.00001 2.05363 R24 2.63341 0.00006 -0.00019 -0.00005 -0.00024 2.63317 R25 2.05373 -0.00000 -0.00000 0.00002 0.00002 2.05374 R26 2.05355 -0.00014 0.00121 -0.00049 0.00073 2.05427 R27 2.64402 0.00078 -0.00542 0.00207 -0.00335 2.64067 R28 2.65409 -0.00006 0.00237 -0.00087 0.00150 2.65559 R29 2.63901 -0.00036 0.00266 -0.00081 0.00184 2.64085 R30 2.05668 -0.00012 0.00038 -0.00016 0.00022 2.05689 R31 2.63730 0.00018 -0.00221 0.00078 -0.00144 2.63586 R32 2.05431 0.00000 -0.00000 0.00005 0.00004 2.05435 R33 2.64187 -0.00055 0.00302 -0.00098 0.00204 2.64391 R34 2.05409 -0.00000 0.00009 0.00000 0.00009 2.05418 R35 2.63661 0.00048 -0.00273 0.00106 -0.00168 2.63494 R36 2.05457 -0.00001 0.00007 -0.00004 0.00002 2.05460 R37 2.05560 -0.00058 0.00196 -0.00060 0.00136 2.05696 R38 2.05210 0.00009 -0.00154 0.00015 -0.00139 2.05072 R39 2.05182 -0.00015 -0.00046 -0.00061 -0.00107 2.05075 A1 1.90224 0.00032 0.00434 0.00026 0.00451 1.90675 A2 1.80858 0.00017 -0.00088 0.00118 0.00038 1.80896 A3 1.90434 -0.00041 0.00800 -0.00182 0.00611 1.91045 A4 1.78058 -0.00012 -0.00475 -0.00201 -0.00677 1.77381 A5 1.93263 -0.00044 0.00554 -0.00352 0.00182 1.93445 A6 2.12267 0.00056 -0.01167 0.00588 -0.00578 2.11689 A7 2.05509 -0.00022 -0.00053 0.00023 -0.00031 2.05478 A8 2.14704 0.00054 -0.00107 0.00106 -0.00001 2.14703 A9 2.08099 -0.00032 0.00161 -0.00128 0.00033 2.08132 A10 2.09954 0.00017 -0.00055 0.00054 -0.00001 2.09953 A11 2.07162 -0.00016 0.00100 -0.00068 0.00032 2.07193 A12 2.11194 -0.00001 -0.00048 0.00017 -0.00031 2.11163 A13 2.09713 0.00002 -0.00067 0.00030 -0.00038 2.09675 A14 2.08970 -0.00002 0.00059 -0.00028 0.00031 2.09001 A15 2.09636 -0.00000 0.00009 -0.00002 0.00007 2.09642 A16 2.09220 -0.00009 0.00085 -0.00045 0.00040 2.09259 A17 2.09615 0.00006 -0.00044 0.00028 -0.00017 2.09598 A18 2.09483 0.00004 -0.00040 0.00017 -0.00023 2.09460 A19 2.09725 0.00006 -0.00002 0.00004 0.00002 2.09728 A20 2.09627 0.00003 -0.00105 0.00047 -0.00057 2.09570 A21 2.08963 -0.00009 0.00107 -0.00052 0.00055 2.09018 A22 2.09924 0.00017 -0.00121 0.00085 -0.00036 2.09889 A23 2.09570 0.00007 -0.00149 0.00111 -0.00038 2.09533 A24 2.08817 -0.00024 0.00270 -0.00198 0.00073 2.08889 A25 2.12585 0.00005 0.00369 -0.00049 0.00321 2.12905 A26 2.07993 0.00005 -0.00479 0.00102 -0.00377 2.07616 A27 2.07739 -0.00009 0.00113 -0.00056 0.00056 2.07795 A28 2.10104 0.00009 -0.00141 0.00064 -0.00078 2.10026 A29 2.09502 -0.00009 0.00027 -0.00018 0.00009 2.09511 A30 2.08709 -0.00000 0.00114 -0.00045 0.00069 2.08778 A31 2.09832 -0.00002 0.00074 -0.00021 0.00052 2.09884 A32 2.08789 0.00002 -0.00020 0.00002 -0.00018 2.08771 A33 2.09698 0.00000 -0.00053 0.00019 -0.00034 2.09664 A34 2.08966 0.00002 0.00033 -0.00017 0.00016 2.08982 A35 2.09729 -0.00002 -0.00015 0.00009 -0.00006 2.09723 A36 2.09623 -0.00000 -0.00018 0.00008 -0.00010 2.09614 A37 2.09743 0.00001 -0.00063 0.00024 -0.00040 2.09703 A38 2.09664 -0.00003 0.00020 -0.00013 0.00007 2.09671 A39 2.08911 0.00002 0.00043 -0.00010 0.00032 2.08943 A40 2.10252 -0.00000 -0.00016 0.00006 -0.00011 2.10241 A41 2.09555 0.00001 -0.00037 0.00041 0.00004 2.09560 A42 2.08510 -0.00001 0.00054 -0.00047 0.00007 2.08517 A43 2.04492 -0.00063 0.00796 -0.00309 0.00486 2.04978 A44 2.15946 0.00129 -0.01293 0.00548 -0.00746 2.15201 A45 2.07815 -0.00066 0.00490 -0.00223 0.00267 2.08082 A46 2.10508 0.00032 -0.00290 0.00139 -0.00152 2.10356 A47 2.07302 0.00008 -0.00348 0.00069 -0.00280 2.07022 A48 2.10490 -0.00040 0.00631 -0.00203 0.00428 2.10917 A49 2.09346 0.00009 -0.00043 0.00014 -0.00029 2.09317 A50 2.09306 0.00002 -0.00012 0.00021 0.00010 2.09316 A51 2.09663 -0.00010 0.00054 -0.00035 0.00019 2.09682 A52 2.09309 -0.00013 0.00224 -0.00104 0.00120 2.09429 A53 2.09685 -0.00003 0.00045 -0.00027 0.00019 2.09704 A54 2.09319 0.00017 -0.00270 0.00131 -0.00139 2.09180 A55 2.09528 0.00014 -0.00169 0.00074 -0.00095 2.09432 A56 2.09378 0.00007 -0.00245 0.00122 -0.00123 2.09255 A57 2.09410 -0.00021 0.00413 -0.00195 0.00217 2.09628 A58 2.10110 0.00025 -0.00214 0.00101 -0.00113 2.09997 A59 2.09352 0.00017 -0.00271 0.00151 -0.00120 2.09232 A60 2.08853 -0.00041 0.00487 -0.00252 0.00235 2.09087 A61 2.05557 -0.00017 0.01614 -0.00234 0.01195 2.06752 A62 2.07688 -0.00040 0.00938 -0.00162 0.00591 2.08279 A63 2.03348 0.00053 0.00651 0.00283 0.00729 2.04077 D1 -1.53233 0.00020 0.00500 -0.00056 0.00440 -1.52792 D2 1.59684 0.00021 0.00479 0.00036 0.00511 1.60195 D3 2.86485 0.00014 0.00908 0.00107 0.01016 2.87502 D4 -0.28917 0.00016 0.00887 0.00199 0.01087 -0.27830 D5 0.58000 -0.00040 0.01900 -0.00581 0.01321 0.59321 D6 -2.57402 -0.00039 0.01879 -0.00489 0.01392 -2.56011 D7 -0.14145 -0.00006 0.12871 0.00191 0.13065 -0.01081 D8 2.99360 -0.00016 0.13291 -0.00263 0.13031 3.12391 D9 1.76349 0.00019 0.12721 0.00243 0.12964 1.89313 D10 -1.38464 0.00008 0.13140 -0.00211 0.12930 -1.25535 D11 -2.23639 0.00052 0.11293 0.00615 0.11905 -2.11734 D12 0.89866 0.00042 0.11713 0.00162 0.11871 1.01737 D13 -1.74751 0.00022 -0.08085 0.00311 -0.07776 -1.82526 D14 1.43326 0.00017 -0.07833 -0.00156 -0.07989 1.35337 D15 2.55997 -0.00014 -0.08355 0.00315 -0.08036 2.47961 D16 -0.54246 -0.00018 -0.08103 -0.00152 -0.08249 -0.62495 D17 0.39947 0.00019 -0.07878 0.00574 -0.07309 0.32637 D18 -2.70296 0.00015 -0.07626 0.00107 -0.07523 -2.77818 D19 0.76832 0.00032 -0.02515 0.00682 -0.01864 0.74968 D20 -2.89154 0.00040 0.03283 0.00535 0.03840 -2.85314 D21 2.86200 0.00018 -0.01155 0.00380 -0.00798 2.85402 D22 -0.79786 0.00025 0.04643 0.00234 0.04906 -0.74879 D23 -1.33311 0.00004 -0.02243 0.00234 -0.02034 -1.35344 D24 1.29022 0.00012 0.03555 0.00088 0.03670 1.32693 D25 3.13238 0.00002 0.00064 -0.00032 0.00032 3.13270 D26 -0.02301 0.00002 -0.00247 0.00206 -0.00040 -0.02341 D27 0.00273 -0.00000 0.00086 -0.00122 -0.00035 0.00237 D28 3.13052 -0.00000 -0.00224 0.00116 -0.00108 3.12944 D29 -3.12630 -0.00000 -0.00118 -0.00046 -0.00164 -3.12794 D30 0.02850 -0.00001 -0.00233 0.00129 -0.00105 0.02746 D31 0.00268 0.00001 -0.00140 0.00048 -0.00092 0.00176 D32 -3.12569 0.00000 -0.00256 0.00223 -0.00033 -3.12603 D33 -0.00643 -0.00001 0.00005 0.00106 0.00111 -0.00532 D34 3.13519 0.00000 -0.00090 0.00072 -0.00018 3.13501 D35 -3.13390 -0.00001 0.00322 -0.00137 0.00185 -3.13205 D36 0.00772 0.00000 0.00227 -0.00171 0.00056 0.00827 D37 0.00469 0.00002 -0.00043 -0.00015 -0.00058 0.00411 D38 -3.13956 0.00001 0.00007 -0.00063 -0.00056 -3.14012 D39 -3.13692 -0.00000 0.00053 0.00018 0.00071 -3.13621 D40 0.00201 -0.00001 0.00103 -0.00030 0.00073 0.00275 D41 0.00073 -0.00000 -0.00011 -0.00058 -0.00070 0.00003 D42 3.13397 -0.00001 0.00053 -0.00073 -0.00021 3.13376 D43 -3.13821 0.00000 -0.00061 -0.00011 -0.00072 -3.13893 D44 -0.00497 -0.00000 0.00002 -0.00025 -0.00023 -0.00520 D45 -0.00442 -0.00001 0.00104 0.00041 0.00145 -0.00296 D46 3.12402 0.00000 0.00216 -0.00130 0.00086 3.12487 D47 -3.13769 -0.00001 0.00041 0.00056 0.00097 -3.13672 D48 -0.00926 0.00001 0.00153 -0.00116 0.00037 -0.00888 D49 3.13327 -0.00013 0.00141 -0.00451 -0.00309 3.13018 D50 0.00176 -0.00014 0.00114 -0.00458 -0.00343 -0.00168 D51 -0.00179 -0.00003 -0.00275 0.00002 -0.00274 -0.00452 D52 -3.13330 -0.00004 -0.00302 -0.00006 -0.00308 -3.13638 D53 -3.12958 0.00012 0.00087 0.00505 0.00593 -3.12365 D54 0.00653 0.00016 0.00292 0.00504 0.00797 0.01450 D55 0.00565 0.00002 0.00496 0.00064 0.00561 0.01126 D56 -3.14142 0.00005 0.00702 0.00063 0.00765 -3.13377 D57 -0.00107 0.00001 0.00005 -0.00068 -0.00063 -0.00170 D58 -3.13890 -0.00000 -0.00133 -0.00024 -0.00157 -3.14048 D59 3.13049 0.00002 0.00031 -0.00061 -0.00030 3.13020 D60 -0.00734 0.00001 -0.00107 -0.00016 -0.00124 -0.00858 D61 0.00010 0.00001 0.00050 0.00068 0.00119 0.00129 D62 -3.14103 0.00001 -0.00174 0.00101 -0.00073 3.14143 D63 3.13792 0.00003 0.00189 0.00024 0.00213 3.14005 D64 -0.00321 0.00002 -0.00035 0.00056 0.00022 -0.00299 D65 0.00375 -0.00002 0.00170 -0.00002 0.00168 0.00544 D66 -3.14017 -0.00002 -0.00074 -0.00072 -0.00145 3.14156 D67 -3.13830 -0.00001 0.00394 -0.00034 0.00359 -3.13470 D68 0.00096 -0.00002 0.00150 -0.00104 0.00046 0.00142 D69 -0.00668 0.00000 -0.00447 -0.00065 -0.00512 -0.01179 D70 3.14036 -0.00003 -0.00651 -0.00064 -0.00714 3.13322 D71 3.13724 0.00001 -0.00204 0.00004 -0.00200 3.13525 D72 0.00110 -0.00003 -0.00408 0.00006 -0.00402 -0.00293 D73 -3.12765 -0.00003 0.00128 -0.00441 -0.00316 -3.13082 D74 -0.00701 -0.00002 -0.00333 -0.00183 -0.00517 -0.01217 D75 -0.02333 0.00006 -0.00158 0.00021 -0.00136 -0.02469 D76 3.09732 0.00007 -0.00619 0.00280 -0.00337 3.09395 D77 3.11952 0.00002 -0.00172 0.00487 0.00313 3.12265 D78 -0.01348 0.00005 -0.00355 0.00513 0.00157 -0.01190 D79 0.01780 -0.00003 0.00079 0.00013 0.00092 0.01872 D80 -3.11520 0.00000 -0.00104 0.00039 -0.00063 -3.11583 D81 0.01393 -0.00005 0.00148 -0.00047 0.00100 0.01493 D82 -3.13735 -0.00004 0.00095 0.00091 0.00186 -3.13550 D83 -3.10633 -0.00006 0.00627 -0.00314 0.00314 -3.10319 D84 0.02557 -0.00006 0.00574 -0.00175 0.00400 0.02956 D85 0.00128 0.00002 -0.00062 0.00041 -0.00021 0.00108 D86 3.13180 0.00002 -0.00110 0.00041 -0.00069 3.13111 D87 -3.13060 0.00001 -0.00008 -0.00098 -0.00107 -3.13166 D88 -0.00008 0.00001 -0.00057 -0.00099 -0.00155 -0.00163 D89 -0.00674 0.00002 -0.00018 -0.00007 -0.00024 -0.00697 D90 3.12745 0.00002 -0.00184 0.00027 -0.00156 3.12589 D91 -3.13727 0.00001 0.00028 -0.00005 0.00024 -3.13704 D92 -0.00309 0.00001 -0.00138 0.00029 -0.00108 -0.00417 D93 -0.00291 -0.00002 0.00013 -0.00022 -0.00010 -0.00301 D94 3.13011 -0.00005 0.00190 -0.00047 0.00144 3.13155 D95 -3.13710 -0.00002 0.00181 -0.00057 0.00124 -3.13586 D96 -0.00407 -0.00005 0.00358 -0.00081 0.00277 -0.00130 Item Value Threshold Converged? Maximum Force 0.001288 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.468529 0.001800 NO RMS Displacement 0.095545 0.001200 NO Predicted change in Energy=-1.427476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.198055 -0.026508 -0.094399 2 6 0 0.099797 -0.182491 1.732142 3 6 0 1.262051 -0.568603 2.418203 4 6 0 1.250421 -0.693342 3.807647 5 6 0 0.082573 -0.428288 4.525460 6 6 0 -1.076990 -0.042388 3.850111 7 6 0 -1.071330 0.078884 2.460049 8 1 0 -1.981400 0.364290 1.941587 9 1 0 -1.989630 0.157569 4.405326 10 1 0 0.074690 -0.524382 5.608204 11 1 0 2.153632 -0.998808 4.329245 12 1 0 2.159952 -0.779741 1.845516 13 6 0 0.755529 1.665948 -0.527493 14 6 0 1.027716 2.630912 0.451239 15 6 0 1.463741 3.906026 0.082916 16 6 0 1.633869 4.228893 -1.263073 17 6 0 1.364874 3.271629 -2.244861 18 6 0 0.922152 2.001441 -1.881234 19 1 0 0.708692 1.267765 -2.654466 20 1 0 1.495241 3.516343 -3.295688 21 1 0 1.972973 5.221301 -1.547905 22 1 0 1.672481 4.645250 0.851865 23 1 0 0.908972 2.387284 1.502513 24 6 0 -1.598646 0.017898 -0.632083 25 6 0 -2.124687 -1.137204 -1.216639 26 6 0 -3.452020 -1.170820 -1.652529 27 6 0 -4.256531 -0.038972 -1.521187 28 6 0 -3.733921 1.128696 -0.954706 29 6 0 -2.411410 1.158184 -0.513907 30 1 0 -2.005326 2.071211 -0.082278 31 1 0 -4.358094 2.014547 -0.866497 32 1 0 -5.286594 -0.058036 -1.867931 33 1 0 -3.852938 -2.076444 -2.100784 34 1 0 -1.473356 -1.999903 -1.344186 35 6 0 1.258940 -1.176167 -0.696829 36 1 0 1.211210 -2.183845 -0.296893 37 1 0 1.647560 -1.065042 -1.703955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.835820 0.000000 3 C 2.781928 1.403779 0.000000 4 C 4.096109 2.427473 1.395081 0.000000 5 C 4.638734 2.804164 2.418964 1.396201 0.000000 6 C 4.145497 2.426983 2.792557 2.417103 1.396281 7 C 2.854408 1.403461 2.421912 2.793364 2.419636 8 H 3.007986 2.161994 3.408434 3.878844 3.400671 9 H 5.006732 3.409876 3.879357 3.402822 2.156776 10 H 5.725625 3.891192 3.404099 2.157057 1.087029 11 H 4.933384 3.410214 2.152226 1.086814 2.157146 12 H 2.860012 2.147976 1.085714 2.164410 3.408977 13 C 1.833782 2.992100 3.731877 4.960304 5.510992 14 C 2.836889 3.227535 3.763078 4.729243 5.181822 15 C 4.135000 4.614787 5.051391 5.922273 6.358467 16 C 4.640668 5.548423 6.058548 7.077262 7.589662 17 C 4.106539 5.417372 6.041698 7.236501 7.821184 18 C 2.798156 4.301431 5.020539 6.303411 6.903202 19 H 2.913733 4.660078 5.423138 6.774830 7.404050 20 H 4.948004 6.395914 7.027782 8.260676 8.872773 21 H 5.727348 6.593062 7.053964 8.011681 8.507481 22 H 4.989456 5.153184 5.459499 6.116809 6.462499 23 H 2.980255 2.703929 3.114549 3.862705 4.212907 24 C 1.875956 2.917949 4.222774 5.322993 5.442962 25 C 2.808593 3.815117 5.000538 6.068923 6.192436 26 C 4.130407 5.004817 6.257474 7.221804 7.156273 27 C 4.677522 5.438965 6.801033 7.690982 7.452606 28 C 4.187488 4.861662 6.262354 7.130463 6.857262 29 C 2.896341 3.626060 5.007333 5.959278 5.842266 30 H 3.042279 3.578105 4.888433 5.777038 5.642523 31 H 5.051784 5.608269 7.003424 7.786895 7.400011 32 H 5.764355 6.479910 7.843238 8.680344 8.357063 33 H 4.963704 5.822585 6.989845 7.928859 7.881102 34 H 2.872259 3.904048 4.866893 5.972223 6.272450 35 C 1.676340 2.868956 3.173731 4.530287 5.405133 36 H 2.391984 3.059026 3.159642 4.366966 5.254607 37 H 2.402143 3.870560 4.169803 5.538379 6.454475 6 7 8 9 10 6 C 0.000000 7 C 1.395354 0.000000 8 H 2.150769 1.085581 0.000000 9 H 1.086811 2.152573 2.472410 0.000000 10 H 2.156288 3.404141 4.296664 2.484630 0.000000 11 H 3.403121 3.880167 4.965626 4.302280 2.486527 12 H 3.878129 3.399422 4.297538 4.964897 4.309449 13 C 5.043804 3.844684 3.909150 5.843271 6.550410 14 C 4.809226 3.867061 4.051357 5.554872 6.120329 15 C 6.019722 5.169561 5.278972 6.682808 7.217118 16 C 7.192861 6.196960 6.186693 7.863598 8.499359 17 C 7.354868 6.185862 6.097255 8.073107 8.817307 18 C 6.404851 5.149459 5.071966 7.169322 7.949192 19 H 6.871294 5.544383 5.401534 7.638988 8.478530 20 H 8.387097 7.178574 7.032178 9.095676 9.880523 21 H 8.133098 7.195549 7.169671 8.762680 9.371566 22 H 6.206692 5.564751 5.732797 6.795397 7.204221 23 H 3.919001 3.188602 3.555213 4.669030 5.102012 24 C 4.512851 3.137365 2.624932 5.054490 6.483464 25 C 5.288501 4.013286 3.499916 5.770717 7.196617 26 C 6.098620 4.913526 4.175758 6.371876 8.097765 27 C 6.241821 5.099964 4.162889 6.348309 8.356035 28 C 5.613999 4.455563 3.470470 5.719754 7.765950 29 C 4.718761 3.435858 2.616224 5.037657 6.818502 30 H 4.559911 3.362312 2.647675 4.878613 6.591294 31 H 6.102705 5.061177 4.032041 6.070429 8.247271 32 H 7.100494 6.043063 5.061136 7.090150 9.211593 33 H 6.874330 5.760553 5.079429 7.126865 8.789975 34 H 5.565042 4.353755 4.079684 6.162638 7.273881 35 C 5.236095 4.119610 4.453544 6.193872 6.448311 36 H 5.198013 4.234461 4.657954 6.151297 6.238243 37 H 6.270299 5.102926 5.338756 7.214378 7.498927 11 12 13 14 15 11 H 0.000000 12 H 2.493379 0.000000 13 C 5.713451 3.685780 0.000000 14 C 5.429686 3.854676 1.401127 0.000000 15 C 6.524160 5.054492 2.427367 1.397031 0.000000 16 C 7.672876 5.918319 2.807355 2.420708 1.394587 17 C 7.878936 5.811792 2.428758 2.791620 2.414700 18 C 7.006289 4.812046 1.404611 2.418224 2.789023 19 H 7.483143 5.152502 2.164430 3.406662 3.876052 20 H 8.885926 6.732768 3.410871 3.878406 3.401149 21 H 8.559397 6.896577 3.894091 3.405907 2.156117 22 H 6.646734 5.536741 3.408764 2.152622 1.086880 23 H 4.583144 3.422375 2.159813 1.085648 2.151651 24 C 6.303020 4.571847 2.875613 3.859949 5.000698 25 C 7.005712 5.278513 4.077772 5.188271 6.324542 26 C 8.199667 6.624461 5.197733 6.240756 7.276733 27 C 8.731497 7.283865 5.386551 6.240353 7.131456 28 C 8.192051 6.798611 4.541620 5.187149 5.983804 29 C 6.996310 5.497252 3.207415 3.863680 4.787863 30 H 6.795843 5.403134 2.825734 3.130056 3.927882 31 H 8.858816 7.592626 5.136690 5.578824 6.194581 32 H 9.728670 8.352341 6.424652 7.244274 8.067627 33 H 8.864844 7.308184 6.141556 7.245191 8.296117 34 H 6.807721 4.986374 4.367308 5.560877 6.748567 35 C 5.108165 2.726260 2.891318 3.983136 5.145739 36 H 4.867610 2.731581 3.883520 4.875987 6.106927 37 H 6.054750 3.597594 3.104527 4.323094 5.285661 16 17 18 19 20 16 C 0.000000 17 C 1.397361 0.000000 18 C 2.418719 1.393415 0.000000 19 H 3.400029 2.147981 1.087075 0.000000 20 H 2.158349 1.086793 2.150358 2.466967 0.000000 21 H 1.086736 2.157951 3.403356 4.295733 2.487942 22 H 2.155877 3.401642 3.875893 4.962927 4.302098 23 H 3.400803 3.877205 3.405699 4.309745 4.963992 24 C 5.346006 4.687246 3.442273 3.313007 5.376435 25 C 6.551633 5.715950 4.424478 3.984879 6.251546 26 C 7.427976 6.579413 5.408228 4.925658 7.010340 27 C 7.278606 6.563839 5.577785 5.257883 6.990852 28 C 6.206406 5.679294 4.826920 4.758712 6.206867 29 C 5.133691 4.660813 3.700446 3.785372 5.344263 30 H 4.392449 4.180433 3.436748 3.824601 4.966727 31 H 6.400329 6.019344 5.376882 5.424651 6.512902 32 H 8.163113 7.447871 6.541418 6.190303 7.797946 33 H 8.400243 7.473166 6.283218 5.683201 7.830075 34 H 6.961273 6.054405 4.694426 4.141959 6.561242 35 C 5.447557 4.710681 3.407849 3.179296 5.369317 36 H 6.498873 5.794858 4.484452 4.210022 6.447138 37 H 5.312279 4.379406 3.156099 2.688295 4.852412 21 22 23 24 25 21 H 0.000000 22 H 2.486167 0.000000 23 H 4.297534 2.470769 0.000000 24 C 6.377350 5.857881 4.056925 0.000000 25 C 7.571733 7.220386 5.386918 1.397385 0.000000 26 C 8.384551 8.146114 6.452336 2.426799 1.397477 27 C 8.153398 7.920006 6.458475 2.803229 2.417359 28 C 7.047691 6.697689 5.401705 2.428447 2.791514 29 C 6.066373 5.541041 4.074503 1.405277 2.417613 30 H 5.281855 4.585255 3.332356 2.164202 3.405136 31 H 7.129516 6.800088 5.787324 3.414104 3.878690 32 H 8.981933 8.828755 7.464886 3.890250 3.403887 33 H 9.354357 9.188556 7.455494 3.409572 2.156556 34 H 8.004028 7.673134 5.746876 2.143433 1.088461 35 C 6.493209 6.038077 4.202114 3.097706 3.423544 36 H 7.548609 6.940386 4.921831 3.585431 3.615189 37 H 6.296693 6.256218 4.769224 3.586018 3.804278 26 27 28 29 30 26 C 0.000000 27 C 1.394837 0.000000 28 C 2.419545 1.399096 0.000000 29 C 2.793490 2.419146 1.394349 0.000000 30 H 3.881929 3.404593 2.153487 1.088497 0.000000 31 H 3.403730 2.157747 1.087246 2.155749 2.480670 32 H 2.156467 1.087026 2.157106 3.402830 4.299880 33 H 1.087117 2.156413 3.405963 3.880593 4.969012 34 H 2.167386 3.409200 3.879430 3.397473 4.295273 35 C 4.806925 5.691503 5.505230 4.353634 4.645274 36 H 4.960814 5.999631 5.988319 4.933521 5.338320 37 H 5.100936 5.995375 5.859539 4.778513 5.080305 31 32 33 34 35 31 H 0.000000 32 H 2.482052 0.000000 33 H 4.302889 2.486678 0.000000 34 H 4.966457 4.311141 2.498140 0.000000 35 C 6.462237 6.742827 5.377070 2.926270 0.000000 36 H 6.997720 7.014890 5.376909 2.887482 1.085192 37 H 6.800962 7.008812 5.606772 3.277731 1.085208 36 37 36 H 0.000000 37 H 1.849850 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.060490 0.043543 0.984585 2 6 0 -1.737516 -0.093371 0.250369 3 6 0 -2.776649 0.630873 0.855572 4 6 0 -4.069867 0.574120 0.335363 5 6 0 -4.337077 -0.199560 -0.795741 6 6 0 -3.308318 -0.921554 -1.404002 7 6 0 -2.014349 -0.871678 -0.884226 8 1 0 -1.223673 -1.448398 -1.354026 9 1 0 -3.514564 -1.530497 -2.280248 10 1 0 -5.344720 -0.242178 -1.201291 11 1 0 -4.868950 1.133540 0.814611 12 1 0 -2.555137 1.220994 1.739577 13 6 0 0.805717 1.482898 0.249263 14 6 0 0.207156 2.289728 -0.727418 15 6 0 0.893717 3.386301 -1.254540 16 6 0 2.180948 3.688637 -0.811254 17 6 0 2.784268 2.888865 0.162906 18 6 0 2.105340 1.789696 0.684911 19 1 0 2.588203 1.170444 1.436644 20 1 0 3.787162 3.118588 0.512978 21 1 0 2.713704 4.541922 -1.222437 22 1 0 0.417859 4.004930 -2.010956 23 1 0 -0.798566 2.070041 -1.072224 24 6 0 0.875495 -1.391729 0.220951 25 6 0 1.112045 -2.508229 1.027275 26 6 0 1.814330 -3.608415 0.527946 27 6 0 2.300188 -3.588922 -0.779392 28 6 0 2.085284 -2.468130 -1.588781 29 6 0 1.378258 -1.374179 -1.091195 30 1 0 1.221027 -0.500083 -1.720529 31 1 0 2.477348 -2.448717 -2.602690 32 1 0 2.855359 -4.438731 -1.168280 33 1 0 1.987950 -4.474288 1.161935 34 1 0 0.757175 -2.492803 2.056147 35 6 0 -0.190836 0.211785 2.647360 36 1 0 -0.903423 -0.412968 3.176081 37 1 0 0.661797 0.572230 3.213729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3349593 0.3131005 0.2056414 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1562.4764216132 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.77D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999135 -0.001657 -0.005307 -0.041199 Ang= -4.77 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.54985174 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0080 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 15 -0.002620469 -0.000572991 -0.000272575 2 6 -0.000543433 0.000386897 -0.000030932 3 6 0.000111242 -0.000178026 0.000454688 4 6 0.000006086 -0.000049533 -0.000130919 5 6 -0.000157791 0.000086038 0.000126732 6 6 0.000196365 -0.000046421 0.000306118 7 6 0.000235419 -0.000139807 -0.000150294 8 1 0.000436922 -0.000259893 0.000690221 9 1 -0.000053778 0.000020419 -0.000081771 10 1 -0.000009311 -0.000017794 -0.000016648 11 1 0.000027976 0.000020945 -0.000008133 12 1 -0.000014890 -0.000031371 -0.000083801 13 6 -0.000504708 0.000634111 -0.000391423 14 6 0.000620560 -0.000155915 -0.000229948 15 6 0.000122452 0.000061491 0.000179830 16 6 -0.000032705 -0.000105949 -0.000095135 17 6 0.000131962 0.000236356 -0.000022176 18 6 0.000088678 -0.000295304 -0.000159806 19 1 -0.000143204 0.000224485 0.000206649 20 1 -0.000012668 0.000032797 0.000002090 21 1 0.000051787 -0.000015312 0.000011287 22 1 -0.000043161 0.000014742 -0.000003482 23 1 -0.000182892 -0.000027886 0.000009869 24 6 0.001466767 0.003010282 0.000936213 25 6 -0.000758009 -0.000562270 -0.000411943 26 6 0.000953503 -0.000550441 0.000055289 27 6 -0.000243485 0.001114320 0.000319031 28 6 -0.000999772 -0.000699739 -0.000699960 29 6 0.000534836 -0.000445854 0.000034378 30 1 -0.000648805 -0.000455891 -0.000670516 31 1 0.000149265 0.000068994 0.000207002 32 1 0.000018321 -0.000151166 0.000014076 33 1 -0.000020620 0.000087063 -0.000148942 34 1 -0.000468135 -0.000247448 0.000221178 35 6 0.002785340 -0.001620556 -0.000544654 36 1 -0.000547227 -0.000186705 0.000202805 37 1 0.000067584 0.000817333 0.000175603 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010282 RMS 0.000616872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002270170 RMS 0.000424183 Search for a local minimum. Step number 18 out of a maximum of 208 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 17 18 DE= 5.46D-06 DEPred=-1.43D-05 R=-3.82D-01 Trust test=-3.82D-01 RLast= 3.75D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00063 0.00389 0.00663 0.01400 0.01450 Eigenvalues --- 0.01510 0.01714 0.01760 0.01763 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01766 0.01768 0.01770 0.01773 0.01785 Eigenvalues --- 0.01852 0.01868 0.01886 0.01964 0.02203 Eigenvalues --- 0.03539 0.04062 0.06329 0.08446 0.09051 Eigenvalues --- 0.15565 0.15799 0.15944 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16009 0.16019 0.16036 0.16062 Eigenvalues --- 0.16076 0.16462 0.18045 0.19715 0.21985 Eigenvalues --- 0.22003 0.22008 0.22025 0.22033 0.22059 Eigenvalues --- 0.23080 0.23526 0.23571 0.23958 0.24201 Eigenvalues --- 0.26056 0.26456 0.26820 0.32538 0.34714 Eigenvalues --- 0.34804 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34825 0.34855 0.34935 0.35003 0.35190 Eigenvalues --- 0.37852 0.38291 0.38293 0.38430 0.38618 Eigenvalues --- 0.39139 0.41496 0.41713 0.41777 0.41787 Eigenvalues --- 0.41789 0.41799 0.41816 0.41876 0.41925 Eigenvalues --- 0.42045 0.42231 0.46015 0.48144 0.60853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.35079668D-04. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48161 0.51839 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03041697 RMS(Int)= 0.00034076 Iteration 2 RMS(Cart)= 0.00057676 RMS(Int)= 0.00003044 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00003044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46920 0.00107 0.00008 -0.00003 0.00005 3.46925 R2 3.46535 0.00070 0.00099 -0.00113 -0.00014 3.46521 R3 3.54504 0.00008 -0.00093 0.00024 -0.00069 3.54435 R4 3.16782 0.00220 0.00392 -0.00219 0.00173 3.16955 R5 2.65276 0.00045 0.00013 -0.00008 0.00005 2.65281 R6 2.65216 -0.00007 -0.00024 0.00002 -0.00022 2.65194 R7 2.63632 -0.00006 -0.00014 0.00020 0.00006 2.63638 R8 2.05170 0.00004 -0.00002 0.00013 0.00010 2.05181 R9 2.63844 -0.00009 0.00016 -0.00020 -0.00004 2.63840 R10 2.05378 0.00001 0.00001 -0.00001 0.00001 2.05379 R11 2.63859 -0.00027 -0.00016 0.00016 0.00000 2.63859 R12 2.05419 -0.00001 -0.00001 0.00002 0.00000 2.05419 R13 2.63684 0.00025 0.00028 -0.00028 -0.00000 2.63683 R14 2.05377 0.00001 0.00000 -0.00001 -0.00001 2.05377 R15 2.05145 -0.00076 -0.00012 -0.00009 -0.00021 2.05124 R16 2.64775 -0.00009 0.00027 -0.00026 0.00001 2.64775 R17 2.65433 0.00005 -0.00040 0.00021 -0.00019 2.65414 R18 2.64001 0.00000 0.00004 -0.00032 -0.00028 2.63973 R19 2.05158 0.00004 0.00017 -0.00013 0.00004 2.05161 R20 2.63539 0.00003 0.00002 0.00017 0.00019 2.63557 R21 2.05390 -0.00000 -0.00000 -0.00001 -0.00001 2.05389 R22 2.64063 -0.00006 -0.00002 -0.00013 -0.00015 2.64048 R23 2.05363 -0.00000 -0.00000 0.00001 0.00001 2.05364 R24 2.63317 0.00025 0.00012 0.00016 0.00029 2.63346 R25 2.05374 0.00000 -0.00001 0.00000 -0.00000 2.05374 R26 2.05427 -0.00027 -0.00038 0.00014 -0.00024 2.05404 R27 2.64067 0.00128 0.00173 -0.00092 0.00082 2.64149 R28 2.65559 -0.00016 -0.00078 0.00050 -0.00028 2.65531 R29 2.64085 -0.00052 -0.00096 0.00049 -0.00047 2.64038 R30 2.05689 -0.00011 -0.00011 0.00012 0.00001 2.05690 R31 2.63586 0.00032 0.00075 -0.00037 0.00038 2.63624 R32 2.05435 -0.00000 -0.00002 -0.00000 -0.00003 2.05433 R33 2.64391 -0.00085 -0.00106 0.00050 -0.00055 2.64336 R34 2.05418 -0.00002 -0.00005 0.00003 -0.00002 2.05416 R35 2.63494 0.00074 0.00087 -0.00048 0.00039 2.63532 R36 2.05460 -0.00001 -0.00001 0.00000 -0.00001 2.05459 R37 2.05696 -0.00089 -0.00071 0.00033 -0.00038 2.05658 R38 2.05072 0.00027 0.00072 -0.00007 0.00065 2.05136 R39 2.05075 -0.00005 0.00056 0.00003 0.00059 2.05133 A1 1.90675 0.00030 -0.00234 0.00158 -0.00075 1.90600 A2 1.80896 0.00082 -0.00020 -0.00116 -0.00137 1.80759 A3 1.91045 -0.00091 -0.00317 0.00287 -0.00030 1.91015 A4 1.77381 -0.00025 0.00351 -0.00203 0.00148 1.77529 A5 1.93445 -0.00037 -0.00094 -0.00104 -0.00195 1.93250 A6 2.11689 0.00053 0.00300 -0.00025 0.00276 2.11965 A7 2.05478 -0.00112 0.00016 -0.00058 -0.00042 2.05436 A8 2.14703 0.00184 0.00001 0.00038 0.00039 2.14741 A9 2.08132 -0.00072 -0.00017 0.00020 0.00003 2.08135 A10 2.09953 0.00043 0.00001 -0.00000 0.00000 2.09953 A11 2.07193 -0.00029 -0.00016 0.00006 -0.00011 2.07182 A12 2.11163 -0.00014 0.00016 -0.00008 0.00008 2.11171 A13 2.09675 0.00003 0.00020 -0.00026 -0.00006 2.09669 A14 2.09001 -0.00004 -0.00016 0.00022 0.00006 2.09007 A15 2.09642 0.00000 -0.00003 0.00003 0.00000 2.09642 A16 2.09259 -0.00022 -0.00021 0.00021 0.00001 2.09260 A17 2.09598 0.00012 0.00009 -0.00010 -0.00001 2.09597 A18 2.09460 0.00011 0.00012 -0.00012 0.00000 2.09461 A19 2.09728 0.00017 -0.00001 0.00003 0.00002 2.09730 A20 2.09570 0.00002 0.00030 -0.00035 -0.00005 2.09565 A21 2.09018 -0.00019 -0.00029 0.00032 0.00003 2.09021 A22 2.09889 0.00031 0.00018 -0.00019 -0.00000 2.09888 A23 2.09533 0.00024 0.00020 -0.00046 -0.00026 2.09507 A24 2.08889 -0.00054 -0.00038 0.00064 0.00027 2.08916 A25 2.12905 -0.00024 -0.00166 0.00025 -0.00141 2.12764 A26 2.07616 0.00033 0.00196 -0.00073 0.00122 2.07738 A27 2.07795 -0.00009 -0.00029 0.00045 0.00015 2.07810 A28 2.10026 0.00018 0.00040 -0.00030 0.00011 2.10037 A29 2.09511 -0.00017 -0.00005 -0.00036 -0.00041 2.09470 A30 2.08778 -0.00001 -0.00036 0.00065 0.00029 2.08807 A31 2.09884 -0.00009 -0.00027 0.00005 -0.00022 2.09862 A32 2.08771 0.00005 0.00009 0.00008 0.00017 2.08788 A33 2.09664 0.00004 0.00018 -0.00012 0.00005 2.09669 A34 2.08982 0.00003 -0.00008 0.00028 0.00020 2.09002 A35 2.09723 -0.00003 0.00003 -0.00019 -0.00016 2.09707 A36 2.09614 -0.00001 0.00005 -0.00010 -0.00004 2.09609 A37 2.09703 -0.00001 0.00021 -0.00028 -0.00007 2.09696 A38 2.09671 -0.00002 -0.00004 0.00003 -0.00001 2.09670 A39 2.08943 0.00003 -0.00017 0.00025 0.00008 2.08951 A40 2.10241 -0.00002 0.00005 -0.00023 -0.00017 2.10225 A41 2.09560 -0.00002 -0.00002 -0.00024 -0.00026 2.09534 A42 2.08517 0.00004 -0.00004 0.00047 0.00043 2.08560 A43 2.04978 -0.00121 -0.00252 0.00272 0.00020 2.04997 A44 2.15201 0.00227 0.00387 -0.00371 0.00015 2.15216 A45 2.08082 -0.00106 -0.00138 0.00081 -0.00057 2.08025 A46 2.10356 0.00050 0.00079 -0.00045 0.00034 2.10390 A47 2.07022 0.00014 0.00145 -0.00016 0.00129 2.07151 A48 2.10917 -0.00065 -0.00222 0.00058 -0.00164 2.10753 A49 2.09317 0.00013 0.00015 -0.00014 0.00001 2.09317 A50 2.09316 0.00001 -0.00005 0.00006 0.00001 2.09316 A51 2.09682 -0.00015 -0.00010 0.00009 -0.00001 2.09681 A52 2.09429 -0.00024 -0.00062 0.00044 -0.00018 2.09411 A53 2.09704 -0.00003 -0.00010 0.00004 -0.00006 2.09698 A54 2.09180 0.00026 0.00072 -0.00048 0.00024 2.09204 A55 2.09432 0.00022 0.00049 -0.00029 0.00020 2.09452 A56 2.09255 0.00013 0.00064 -0.00055 0.00008 2.09263 A57 2.09628 -0.00035 -0.00113 0.00085 -0.00028 2.09600 A58 2.09997 0.00044 0.00059 -0.00037 0.00022 2.10019 A59 2.09232 0.00025 0.00062 -0.00069 -0.00007 2.09225 A60 2.09087 -0.00069 -0.00122 0.00107 -0.00015 2.09072 A61 2.06752 -0.00028 -0.00619 0.00604 0.00008 2.06760 A62 2.08279 -0.00060 -0.00307 -0.00129 -0.00412 2.07867 A63 2.04077 0.00078 -0.00378 0.00152 -0.00199 2.03877 D1 -1.52792 0.00031 -0.00228 0.01029 0.00802 -1.51991 D2 1.60195 0.00037 -0.00265 0.01025 0.00760 1.60955 D3 2.87502 0.00011 -0.00527 0.01251 0.00724 2.88226 D4 -0.27830 0.00017 -0.00564 0.01246 0.00683 -0.27147 D5 0.59321 -0.00053 -0.00685 0.01181 0.00496 0.59816 D6 -2.56011 -0.00047 -0.00721 0.01176 0.00454 -2.55556 D7 -0.01081 -0.00038 -0.06773 0.08419 0.01646 0.00566 D8 3.12391 -0.00062 -0.06755 0.07849 0.01094 3.13484 D9 1.89313 0.00053 -0.06720 0.08254 0.01534 1.90846 D10 -1.25535 0.00028 -0.06703 0.07684 0.00981 -1.24554 D11 -2.11734 0.00079 -0.06171 0.08026 0.01855 -2.09879 D12 1.01737 0.00055 -0.06154 0.07456 0.01302 1.03039 D13 -1.82526 0.00053 0.04031 0.00044 0.04075 -1.78452 D14 1.35337 0.00056 0.04141 0.00589 0.04731 1.40067 D15 2.47961 0.00001 0.04166 -0.00017 0.04149 2.52109 D16 -0.62495 0.00005 0.04276 0.00529 0.04805 -0.57690 D17 0.32637 0.00038 0.03789 0.00313 0.04103 0.36740 D18 -2.77818 0.00041 0.03900 0.00859 0.04759 -2.73059 D19 0.74968 0.00065 0.00966 0.00340 0.01309 0.76278 D20 -2.85314 0.00062 -0.01991 0.01858 -0.00136 -2.85449 D21 2.85402 0.00020 0.00414 0.00657 0.01073 2.86476 D22 -0.74879 0.00017 -0.02543 0.02175 -0.00372 -0.75251 D23 -1.35344 -0.00007 0.01054 0.00259 0.01316 -1.34028 D24 1.32693 -0.00011 -0.01903 0.01777 -0.00129 1.32564 D25 3.13270 0.00002 -0.00017 -0.00028 -0.00045 3.13225 D26 -0.02341 0.00002 0.00021 -0.00257 -0.00236 -0.02578 D27 0.00237 -0.00006 0.00018 -0.00024 -0.00006 0.00232 D28 3.12944 -0.00005 0.00056 -0.00253 -0.00197 3.12747 D29 -3.12794 0.00001 0.00085 -0.00074 0.00011 -3.12783 D30 0.02746 0.00002 0.00054 -0.00093 -0.00039 0.02707 D31 0.00176 0.00006 0.00048 -0.00079 -0.00031 0.00145 D32 -3.12603 0.00008 0.00017 -0.00098 -0.00081 -3.12683 D33 -0.00532 0.00001 -0.00058 0.00076 0.00018 -0.00513 D34 3.13501 0.00002 0.00009 -0.00020 -0.00010 3.13491 D35 -3.13205 0.00001 -0.00096 0.00310 0.00214 -3.12991 D36 0.00827 0.00002 -0.00029 0.00215 0.00186 0.01013 D37 0.00411 0.00003 0.00030 -0.00024 0.00006 0.00417 D38 -3.14012 -0.00001 0.00029 -0.00013 0.00016 -3.13996 D39 -3.13621 0.00001 -0.00037 0.00072 0.00035 -3.13587 D40 0.00275 -0.00002 -0.00038 0.00083 0.00045 0.00319 D41 0.00003 -0.00002 0.00036 -0.00079 -0.00043 -0.00040 D42 3.13376 -0.00003 0.00011 -0.00013 -0.00003 3.13373 D43 -3.13893 0.00001 0.00037 -0.00091 -0.00053 -3.13947 D44 -0.00520 -0.00000 0.00012 -0.00025 -0.00013 -0.00533 D45 -0.00296 -0.00003 -0.00075 0.00131 0.00056 -0.00240 D46 3.12487 -0.00003 -0.00044 0.00149 0.00105 3.12592 D47 -3.13672 -0.00001 -0.00050 0.00066 0.00016 -3.13656 D48 -0.00888 -0.00002 -0.00019 0.00084 0.00064 -0.00824 D49 3.13018 -0.00024 0.00160 -0.00737 -0.00576 3.12442 D50 -0.00168 -0.00026 0.00178 -0.00672 -0.00493 -0.00661 D51 -0.00452 0.00000 0.00142 -0.00166 -0.00024 -0.00476 D52 -3.13638 -0.00002 0.00160 -0.00100 0.00059 -3.13579 D53 -3.12365 0.00023 -0.00307 0.00846 0.00539 -3.11826 D54 0.01450 0.00027 -0.00413 0.00949 0.00536 0.01986 D55 0.01126 -0.00001 -0.00291 0.00293 0.00002 0.01128 D56 -3.13377 0.00004 -0.00397 0.00395 -0.00002 -3.13378 D57 -0.00170 -0.00001 0.00033 0.00008 0.00041 -0.00129 D58 -3.14048 -0.00002 0.00082 -0.00077 0.00004 -3.14044 D59 3.13020 0.00001 0.00015 -0.00057 -0.00042 3.12978 D60 -0.00858 0.00000 0.00064 -0.00143 -0.00079 -0.00937 D61 0.00129 0.00002 -0.00061 0.00025 -0.00037 0.00092 D62 3.14143 0.00002 0.00038 -0.00045 -0.00007 3.14136 D63 3.14005 0.00003 -0.00110 0.00111 0.00001 3.14006 D64 -0.00299 0.00003 -0.00011 0.00042 0.00030 -0.00269 D65 0.00544 -0.00003 -0.00087 0.00102 0.00014 0.00558 D66 3.14156 -0.00003 0.00075 -0.00040 0.00035 -3.14128 D67 -3.13470 -0.00003 -0.00186 0.00171 -0.00015 -3.13485 D68 0.00142 -0.00002 -0.00024 0.00029 0.00005 0.00147 D69 -0.01179 0.00002 0.00265 -0.00262 0.00003 -0.01176 D70 3.13322 -0.00002 0.00370 -0.00364 0.00007 3.13329 D71 3.13525 0.00002 0.00103 -0.00121 -0.00017 3.13507 D72 -0.00293 -0.00002 0.00209 -0.00222 -0.00014 -0.00306 D73 -3.13082 0.00003 0.00164 0.00499 0.00664 -3.12418 D74 -0.01217 0.00015 0.00268 0.00337 0.00605 -0.00613 D75 -0.02469 0.00008 0.00071 -0.00033 0.00037 -0.02432 D76 3.09395 0.00019 0.00175 -0.00196 -0.00022 3.09373 D77 3.12265 -0.00004 -0.00162 -0.00609 -0.00771 3.11494 D78 -0.01190 0.00007 -0.00082 -0.00700 -0.00781 -0.01972 D79 0.01872 -0.00001 -0.00048 -0.00058 -0.00105 0.01767 D80 -3.11583 0.00011 0.00033 -0.00149 -0.00116 -3.11699 D81 0.01493 -0.00009 -0.00052 0.00086 0.00035 0.01528 D82 -3.13550 -0.00005 -0.00096 0.00075 -0.00021 -3.13571 D83 -3.10319 -0.00022 -0.00163 0.00254 0.00091 -3.10228 D84 0.02956 -0.00018 -0.00207 0.00243 0.00035 0.02992 D85 0.00108 0.00005 0.00011 -0.00050 -0.00039 0.00069 D86 3.13111 0.00007 0.00036 -0.00060 -0.00025 3.13086 D87 -3.13166 0.00001 0.00055 -0.00038 0.00017 -3.13149 D88 -0.00163 0.00003 0.00080 -0.00049 0.00031 -0.00132 D89 -0.00697 0.00001 0.00012 -0.00041 -0.00029 -0.00726 D90 3.12589 0.00001 0.00081 -0.00046 0.00035 3.12624 D91 -3.13704 0.00000 -0.00012 -0.00031 -0.00043 -3.13747 D92 -0.00417 -0.00000 0.00056 -0.00036 0.00021 -0.00396 D93 -0.00301 -0.00005 0.00005 0.00096 0.00101 -0.00200 D94 3.13155 -0.00016 -0.00075 0.00186 0.00111 3.13267 D95 -3.13586 -0.00005 -0.00064 0.00101 0.00037 -3.13549 D96 -0.00130 -0.00016 -0.00144 0.00192 0.00048 -0.00082 Item Value Threshold Converged? Maximum Force 0.002270 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.165004 0.001800 NO RMS Displacement 0.030450 0.001200 NO Predicted change in Energy=-6.807743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.196368 -0.023725 -0.097069 2 6 0 0.098763 -0.184359 1.729132 3 6 0 1.264595 -0.561007 2.414439 4 6 0 1.254229 -0.688321 3.803690 5 6 0 0.083974 -0.435478 4.521952 6 6 0 -1.079184 -0.059332 3.847280 7 6 0 -1.074597 0.064876 2.457475 8 1 0 -1.986855 0.343519 1.939414 9 1 0 -1.993621 0.131057 4.402894 10 1 0 0.077053 -0.533406 5.604540 11 1 0 2.160197 -0.986495 4.324732 12 1 0 2.163853 -0.764609 1.841048 13 6 0 0.751432 1.670819 -0.524758 14 6 0 1.040444 2.625761 0.458973 15 6 0 1.480704 3.901010 0.096765 16 6 0 1.637865 4.234118 -1.248406 17 6 0 1.352055 3.287039 -2.235191 18 6 0 0.905243 2.016474 -1.877351 19 1 0 0.678605 1.290485 -2.653904 20 1 0 1.472623 3.539850 -3.285270 21 1 0 1.980256 5.226729 -1.528578 22 1 0 1.702593 4.632419 0.869487 23 1 0 0.932091 2.373413 1.509332 24 6 0 -1.600904 0.017877 -0.631784 25 6 0 -2.139639 -1.153072 -1.172650 26 6 0 -3.465793 -1.188005 -1.611226 27 6 0 -4.257063 -0.042150 -1.527349 28 6 0 -3.722049 1.140172 -1.005307 29 6 0 -2.400603 1.171059 -0.560780 30 1 0 -1.985420 2.095056 -0.162980 31 1 0 -4.335605 2.036270 -0.953813 32 1 0 -5.286196 -0.062586 -1.876736 33 1 0 -3.876181 -2.105614 -2.025190 34 1 0 -1.499512 -2.028513 -1.265376 35 6 0 1.263016 -1.168064 -0.701988 36 1 0 1.211402 -2.180168 -0.312931 37 1 0 1.648110 -1.050012 -1.710014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.835848 0.000000 3 C 2.781628 1.403807 0.000000 4 C 4.095935 2.427524 1.395111 0.000000 5 C 4.638699 2.804126 2.418932 1.396182 0.000000 6 C 4.145623 2.426879 2.792491 2.417094 1.396282 7 C 2.854627 1.403344 2.421858 2.793390 2.419650 8 H 3.008088 2.161637 3.408187 3.878768 3.400686 9 H 5.006963 3.409775 3.879288 3.402786 2.156743 10 H 5.725588 3.891156 3.404080 2.157035 1.087031 11 H 4.933140 3.410289 2.152292 1.086817 2.157132 12 H 2.859406 2.147978 1.085770 2.164532 3.409027 13 C 1.833711 2.991268 3.726025 4.955180 5.509198 14 C 2.835740 3.224413 3.745608 4.713383 5.176274 15 C 4.134082 4.611358 5.032684 5.903774 6.351240 16 C 4.640336 5.545945 6.045576 7.064083 7.583979 17 C 4.107108 5.416383 6.036072 7.230570 7.818193 18 C 2.798986 4.301255 5.019164 6.301741 6.902002 19 H 2.914980 4.660728 5.427661 6.778462 7.404420 20 H 4.948992 6.395424 7.024741 8.257026 8.870416 21 H 5.727019 6.590339 7.039704 7.996751 8.500905 22 H 4.988249 5.149040 5.436027 6.092689 6.453217 23 H 2.977933 2.699064 3.088785 3.839540 4.205359 24 C 1.875590 2.916109 4.222045 5.322023 5.441078 25 C 2.808777 3.790671 4.980618 6.041382 6.155313 26 C 4.130331 4.987119 6.243050 7.200667 7.126220 27 C 4.677508 5.440415 6.804088 7.694924 7.456095 28 C 4.187308 4.881613 6.281345 7.157736 6.893408 29 C 2.895996 3.650710 5.028484 5.988630 5.881177 30 H 3.042001 3.622104 4.925480 5.828978 5.712668 31 H 5.051373 5.638529 7.032298 7.829654 7.458299 32 H 5.764307 6.481890 7.847003 8.685387 8.361876 33 H 4.963624 5.795372 6.965895 7.893394 7.831810 34 H 2.874043 3.862961 4.830621 5.922385 6.207927 35 C 1.677253 2.869409 3.175003 4.531156 5.405217 36 H 2.393144 3.064513 3.172232 4.378814 5.262236 37 H 2.400503 3.870085 4.171010 5.539576 6.454578 6 7 8 9 10 6 C 0.000000 7 C 1.395352 0.000000 8 H 2.150839 1.085469 0.000000 9 H 1.086808 2.152589 2.472634 0.000000 10 H 2.156292 3.404153 4.296727 2.484584 0.000000 11 H 3.403114 3.880196 4.965553 4.302237 2.486501 12 H 3.878101 3.399350 4.297208 4.964863 4.309531 13 C 5.045720 3.848006 3.915621 5.847046 6.548411 14 C 4.814890 3.876278 4.069996 5.566292 6.114353 15 C 6.025255 5.178651 5.298590 6.695239 7.209013 16 C 7.195977 6.202707 6.199803 7.871467 8.492838 17 C 7.355649 6.188060 6.102455 8.075763 8.813786 18 C 6.404555 5.149681 5.072545 7.169358 7.947735 19 H 6.868568 5.540941 5.394441 7.634361 8.478818 20 H 8.386841 7.179338 7.034333 9.096295 9.877639 21 H 8.136490 7.201768 7.184057 8.771541 9.363905 22 H 6.214343 5.576463 5.757728 6.812432 7.193668 23 H 3.928037 3.202360 3.581296 4.686219 5.094253 24 C 4.510007 3.134123 2.620317 5.051239 6.481604 25 C 5.246001 3.974358 3.456598 5.723373 7.157375 26 C 6.063422 4.882813 4.140032 6.330628 8.065206 27 C 6.243865 5.100820 4.161855 6.349878 8.360008 28 C 5.654303 4.489558 3.509550 5.766664 7.805391 29 C 4.763507 3.477326 2.665892 5.087760 6.859676 30 H 4.641641 3.437734 2.736411 4.970369 6.665350 31 H 6.168170 5.114436 4.093019 6.148906 8.311846 32 H 7.103753 6.044766 5.060985 7.093116 9.217136 33 H 6.818824 5.714384 5.028508 7.061657 8.735713 34 H 5.494870 4.292139 4.016804 6.085817 7.205321 35 C 5.235554 4.119076 4.452365 6.192998 6.448380 36 H 5.201161 4.235701 4.655201 6.152474 6.246202 37 H 6.269218 5.101380 5.336031 7.212821 7.499187 11 12 13 14 15 11 H 0.000000 12 H 2.493578 0.000000 13 C 5.706443 3.677401 0.000000 14 C 5.407988 3.829724 1.401131 0.000000 15 C 6.498086 5.027645 2.427319 1.396884 0.000000 16 C 7.654247 5.899887 2.807122 2.420510 1.394685 17 C 7.870754 5.804360 2.428682 2.791579 2.414857 18 C 7.004182 4.810926 1.404508 2.418248 2.789223 19 H 7.488732 5.160811 2.164075 3.406449 3.876131 20 H 8.881029 6.729435 3.410838 3.878362 3.401273 21 H 8.538019 6.876352 3.893862 3.405678 2.156113 22 H 6.612134 5.503145 3.408769 2.152590 1.086873 23 H 4.552329 3.387397 2.159583 1.085667 2.151714 24 C 6.302515 4.571715 2.877005 3.868789 5.010570 25 C 6.981228 5.268142 4.092972 5.201413 6.345238 26 C 8.180951 6.617429 5.209441 6.255933 7.299529 27 C 8.736124 7.286714 5.387437 6.255142 7.149001 28 C 8.217837 6.809829 4.530403 5.199272 5.992114 29 C 7.023116 5.509069 3.191611 3.872577 4.790568 30 H 6.842635 5.423124 2.793066 3.134378 3.917008 31 H 8.899191 7.609148 5.118163 5.589756 6.197614 32 H 9.734504 8.355715 6.425379 7.260105 8.086763 33 H 8.832429 7.295759 6.158535 7.261554 8.323367 34 H 6.762291 4.966645 4.393213 5.575573 6.774685 35 C 5.109385 2.727878 2.890050 3.973723 5.136235 36 H 4.881903 2.747834 3.884140 4.870525 6.100910 37 H 6.056767 3.599651 3.100288 4.311040 5.273054 16 17 18 19 20 16 C 0.000000 17 C 1.397281 0.000000 18 C 2.418730 1.393566 0.000000 19 H 3.400086 2.148275 1.086950 0.000000 20 H 2.158269 1.086791 2.150542 2.467536 0.000000 21 H 1.086740 2.157855 3.403386 4.295891 2.487814 22 H 2.155993 3.401758 3.876088 4.963000 4.302162 23 H 3.400803 3.877182 3.405547 4.309237 4.963966 24 C 5.352246 4.688102 3.438983 3.302221 5.375114 25 C 6.580053 5.747652 4.451285 4.013425 6.287696 26 C 7.455091 6.605074 5.426367 4.940255 7.038678 27 C 7.287966 6.561002 5.568648 5.235060 6.982142 28 C 6.193568 5.645192 4.789593 4.701726 6.159652 29 C 5.115113 4.622063 3.657418 3.725178 5.294893 30 H 4.345334 4.105316 3.361722 3.734845 4.877928 31 H 6.371787 5.962871 5.321636 5.346850 6.436766 32 H 8.173071 7.444116 6.531188 6.165521 7.787372 33 H 8.438027 7.513937 6.314704 5.716191 7.878374 34 H 7.004568 6.109588 4.745448 4.205704 6.627234 35 C 5.442670 4.712386 3.413321 3.193114 5.374173 36 H 6.496157 5.797001 4.489204 4.220126 6.451484 37 H 5.304265 4.378752 3.159618 2.703478 4.855828 21 22 23 24 25 21 H 0.000000 22 H 2.486165 0.000000 23 H 4.297553 2.471070 0.000000 24 C 6.384441 5.870341 4.068045 0.000000 25 C 7.602768 7.239129 5.391164 1.397817 0.000000 26 C 8.415170 8.169668 6.462427 2.427193 1.397230 27 C 8.164878 7.944427 6.479482 2.803715 2.417321 28 C 7.034916 6.718436 5.431879 2.428647 2.791236 29 C 6.047894 5.555438 4.103397 1.405129 2.417452 30 H 5.234388 4.594087 3.374311 2.163863 3.404931 31 H 7.099260 6.820869 5.824892 3.414119 3.878410 32 H 8.994409 8.855958 7.487766 3.890727 3.403780 33 H 9.397219 9.214281 7.461502 3.409938 2.156325 34 H 8.050876 7.692798 5.743575 2.144628 1.088465 35 C 6.487763 6.025643 4.188259 3.100552 3.435085 36 H 7.545268 6.931863 4.912612 3.583592 3.608811 37 H 6.288141 6.240739 4.753600 3.585953 3.827065 26 27 28 29 30 26 C 0.000000 27 C 1.395036 0.000000 28 C 2.419341 1.398804 0.000000 29 C 2.793429 2.419210 1.394554 0.000000 30 H 3.881676 3.404338 2.153416 1.088298 0.000000 31 H 3.403632 2.157532 1.087241 2.155760 2.480372 32 H 2.156602 1.087016 2.156982 3.402979 4.299710 33 H 1.087102 2.156571 3.405737 3.880517 4.968745 34 H 2.166178 3.408570 3.879159 3.397893 4.295952 35 C 4.815469 5.693872 5.501894 4.348970 4.635819 36 H 4.954403 5.995835 5.986901 4.933430 5.340383 37 H 5.116718 5.993348 5.842271 4.758779 5.048496 31 32 33 34 35 31 H 0.000000 32 H 2.482057 0.000000 33 H 4.302804 2.486793 0.000000 34 H 4.966181 4.310174 2.496361 0.000000 35 C 6.455675 6.744946 5.388990 2.947769 0.000000 36 H 6.997026 7.010593 5.368510 2.877361 1.085534 37 H 6.775089 7.006241 5.633066 3.326063 1.085518 36 37 36 H 0.000000 37 H 1.849273 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.061189 0.041076 0.983043 2 6 0 -1.736424 -0.096229 0.244750 3 6 0 -2.775129 0.634625 0.842761 4 6 0 -4.067059 0.578653 0.319196 5 6 0 -4.333323 -0.201020 -0.807985 6 6 0 -3.305010 -0.929802 -1.408861 7 6 0 -2.012299 -0.880338 -0.885932 8 1 0 -1.221718 -1.461374 -1.350283 9 1 0 -3.510624 -1.543398 -2.282002 10 1 0 -5.339889 -0.242944 -1.216279 11 1 0 -4.865894 1.143130 0.792905 12 1 0 -2.554640 1.227816 1.725033 13 6 0 0.804596 1.482020 0.250519 14 6 0 0.198045 2.299259 -0.712489 15 6 0 0.880322 3.401027 -1.233919 16 6 0 2.171676 3.697908 -0.798703 17 6 0 2.783051 2.887838 0.161714 18 6 0 2.108011 1.783471 0.678163 19 1 0 2.596597 1.156020 1.419142 20 1 0 3.789004 3.113615 0.505512 21 1 0 2.701229 4.555286 -1.205495 22 1 0 0.398318 4.027777 -1.979674 23 1 0 -0.810985 2.083610 -1.050167 24 6 0 0.874890 -1.393964 0.219987 25 6 0 1.066065 -2.531437 1.009608 26 6 0 1.772402 -3.629993 0.513104 27 6 0 2.308635 -3.588730 -0.774094 28 6 0 2.139429 -2.447908 -1.565641 29 6 0 1.427426 -1.355421 -1.071371 30 1 0 1.305056 -0.466426 -1.687087 31 1 0 2.570165 -2.411692 -2.563263 32 1 0 2.867325 -4.437476 -1.160229 33 1 0 1.910446 -4.511667 1.133898 34 1 0 0.673387 -2.534838 2.024768 35 6 0 -0.196279 0.212348 2.646050 36 1 0 -0.902031 -0.419959 3.175659 37 1 0 0.657940 0.572546 3.210779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3348316 0.3139288 0.2052182 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1562.4851768743 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.77D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.001153 0.002042 -0.000237 Ang= -0.27 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.54995007 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0080 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 15 -0.002537990 -0.000695661 -0.000080548 2 6 -0.000331714 0.000310976 -0.000027502 3 6 0.000084911 -0.000358911 0.000484763 4 6 0.000043619 -0.000039450 -0.000155577 5 6 -0.000173483 0.000097483 0.000127379 6 6 0.000160881 -0.000019392 0.000311130 7 6 0.000250949 -0.000079672 -0.000238574 8 1 0.000295128 -0.000130041 0.000504832 9 1 -0.000057160 0.000021143 -0.000084738 10 1 -0.000017021 -0.000029612 -0.000017876 11 1 0.000030383 0.000024280 -0.000006564 12 1 -0.000016686 0.000023876 -0.000065549 13 6 -0.000298305 0.000504582 -0.000308610 14 6 0.000643973 -0.000190367 -0.000152492 15 6 0.000058094 0.000103929 0.000106724 16 6 0.000002548 -0.000068059 -0.000066415 17 6 0.000088781 0.000173432 -0.000027388 18 6 0.000091668 -0.000229403 -0.000148500 19 1 -0.000144152 0.000196070 0.000116921 20 1 -0.000020442 0.000028644 0.000001047 21 1 0.000053285 -0.000016262 0.000002448 22 1 -0.000045066 0.000011672 -0.000006511 23 1 -0.000193227 0.000035682 -0.000028246 24 6 0.001397716 0.002984104 0.000485613 25 6 -0.000770240 -0.000593213 -0.000400517 26 6 0.000938819 -0.000586583 0.000176388 27 6 -0.000235291 0.001104735 0.000245351 28 6 -0.001024567 -0.000729842 -0.000584781 29 6 0.000540254 -0.000493011 0.000292520 30 1 -0.000637581 -0.000475222 -0.000548163 31 1 0.000151435 0.000078694 0.000200363 32 1 0.000020761 -0.000142075 -0.000010228 33 1 -0.000023748 0.000067187 -0.000131319 34 1 -0.000436251 -0.000155355 0.000108596 35 6 0.002606847 -0.001493283 -0.000594147 36 1 -0.000506573 -0.000019409 0.000272750 37 1 0.000009444 0.000778333 0.000247419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002984104 RMS 0.000588135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002121167 RMS 0.000362373 Search for a local minimum. Step number 19 out of a maximum of 208 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 17 18 19 DE= -9.83D-05 DEPred=-6.81D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.0182D+00 3.5818D-01 Trust test= 1.44D+00 RLast= 1.19D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00022 0.00351 0.00823 0.01383 0.01477 Eigenvalues --- 0.01557 0.01714 0.01759 0.01761 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01768 0.01770 0.01785 0.01794 Eigenvalues --- 0.01854 0.01867 0.01886 0.02033 0.02175 Eigenvalues --- 0.03409 0.04036 0.06324 0.08174 0.09062 Eigenvalues --- 0.15569 0.15827 0.15913 0.15980 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16013 0.16019 0.16033 0.16055 Eigenvalues --- 0.16074 0.16374 0.17325 0.19721 0.21925 Eigenvalues --- 0.21986 0.22003 0.22016 0.22029 0.22060 Eigenvalues --- 0.23088 0.23511 0.23563 0.23788 0.23969 Eigenvalues --- 0.24504 0.26591 0.26896 0.31440 0.34703 Eigenvalues --- 0.34803 0.34812 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34824 0.34842 0.34970 0.35002 0.35167 Eigenvalues --- 0.37252 0.38290 0.38294 0.38431 0.38596 Eigenvalues --- 0.39038 0.40498 0.41702 0.41729 0.41788 Eigenvalues --- 0.41789 0.41791 0.41799 0.41865 0.41940 Eigenvalues --- 0.42003 0.42132 0.42862 0.46050 0.51820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.44050047D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.71754 -1.28246 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12711498 RMS(Int)= 0.03120174 Iteration 2 RMS(Cart)= 0.11365205 RMS(Int)= 0.00531894 Iteration 3 RMS(Cart)= 0.00889529 RMS(Int)= 0.00016254 Iteration 4 RMS(Cart)= 0.00004201 RMS(Int)= 0.00016060 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46925 0.00083 -0.00010 0.00350 0.00339 3.47264 R2 3.46521 0.00070 -0.00272 0.00241 -0.00031 3.46490 R3 3.54435 0.00015 0.00093 -0.00098 -0.00006 3.54429 R4 3.16955 0.00187 -0.00624 0.00142 -0.00482 3.16473 R5 2.65281 0.00043 -0.00023 0.00070 0.00047 2.65328 R6 2.65194 -0.00011 0.00016 -0.00039 -0.00022 2.65171 R7 2.63638 -0.00006 0.00046 -0.00002 0.00045 2.63683 R8 2.05181 0.00002 0.00027 0.00021 0.00048 2.05229 R9 2.63840 0.00001 -0.00047 0.00000 -0.00047 2.63794 R10 2.05379 0.00002 -0.00002 0.00005 0.00003 2.05382 R11 2.63859 -0.00021 0.00039 -0.00033 0.00006 2.63865 R12 2.05419 -0.00002 0.00004 -0.00005 -0.00001 2.05419 R13 2.63683 0.00023 -0.00069 0.00000 -0.00069 2.63614 R14 2.05377 0.00001 -0.00002 -0.00001 -0.00003 2.05374 R15 2.05124 -0.00052 -0.00012 -0.00067 -0.00079 2.05045 R16 2.64775 -0.00003 -0.00064 -0.00049 -0.00110 2.64665 R17 2.65414 0.00013 0.00061 0.00021 0.00084 2.65498 R18 2.63973 0.00006 -0.00066 -0.00090 -0.00156 2.63816 R19 2.05161 -0.00002 -0.00035 -0.00017 -0.00051 2.05110 R20 2.63557 0.00002 0.00033 0.00063 0.00093 2.63651 R21 2.05389 -0.00001 -0.00001 -0.00009 -0.00010 2.05379 R22 2.64048 -0.00005 -0.00026 -0.00071 -0.00101 2.63947 R23 2.05364 0.00000 0.00003 0.00004 0.00007 2.05371 R24 2.63346 0.00019 0.00027 0.00100 0.00127 2.63472 R25 2.05374 0.00000 0.00001 0.00003 0.00004 2.05378 R26 2.05404 -0.00018 0.00046 -0.00044 0.00002 2.05406 R27 2.64149 0.00125 -0.00266 0.00180 -0.00086 2.64063 R28 2.65531 -0.00022 0.00137 -0.00080 0.00057 2.65588 R29 2.64038 -0.00055 0.00143 -0.00095 0.00048 2.64086 R30 2.05690 -0.00014 0.00030 -0.00025 0.00005 2.05695 R31 2.63624 0.00034 -0.00110 0.00072 -0.00038 2.63586 R32 2.05433 0.00000 0.00000 -0.00003 -0.00003 2.05430 R33 2.64336 -0.00080 0.00151 -0.00126 0.00025 2.64361 R34 2.05416 -0.00001 0.00008 -0.00005 0.00003 2.05419 R35 2.63532 0.00075 -0.00138 0.00110 -0.00028 2.63504 R36 2.05459 -0.00001 0.00001 -0.00002 -0.00001 2.05458 R37 2.05658 -0.00085 0.00099 -0.00084 0.00015 2.05673 R38 2.05136 0.00014 -0.00049 -0.00005 -0.00054 2.05082 R39 2.05133 -0.00014 -0.00021 -0.00063 -0.00084 2.05050 A1 1.90600 0.00040 0.00428 0.00694 0.01122 1.91722 A2 1.80759 0.00042 -0.00225 -0.00287 -0.00509 1.80251 A3 1.91015 -0.00068 0.00724 0.00070 0.00795 1.91810 A4 1.77529 -0.00007 -0.00572 -0.00063 -0.00635 1.76893 A5 1.93250 -0.00058 -0.00157 -0.00791 -0.00957 1.92293 A6 2.11965 0.00062 -0.00190 0.00479 0.00283 2.12247 A7 2.05436 -0.00054 -0.00124 -0.00009 -0.00133 2.05303 A8 2.14741 0.00109 0.00075 0.00163 0.00239 2.14980 A9 2.08135 -0.00055 0.00049 -0.00151 -0.00102 2.08033 A10 2.09953 0.00031 -0.00001 0.00100 0.00098 2.10051 A11 2.07182 -0.00022 0.00019 -0.00088 -0.00070 2.07113 A12 2.11171 -0.00008 -0.00024 -0.00010 -0.00035 2.11136 A13 2.09669 0.00003 -0.00061 -0.00012 -0.00073 2.09596 A14 2.09007 -0.00004 0.00052 -0.00003 0.00048 2.09055 A15 2.09642 0.00000 0.00009 0.00015 0.00023 2.09666 A16 2.09260 -0.00017 0.00053 -0.00054 -0.00001 2.09259 A17 2.09597 0.00010 -0.00023 0.00015 -0.00008 2.09589 A18 2.09461 0.00008 -0.00029 0.00039 0.00010 2.09470 A19 2.09730 0.00012 0.00007 0.00038 0.00045 2.09775 A20 2.09565 0.00005 -0.00084 0.00025 -0.00059 2.09506 A21 2.09021 -0.00017 0.00077 -0.00062 0.00015 2.09037 A22 2.09888 0.00026 -0.00046 0.00080 0.00034 2.09922 A23 2.09507 0.00017 -0.00100 0.00054 -0.00046 2.09460 A24 2.08916 -0.00043 0.00147 -0.00133 0.00014 2.08930 A25 2.12764 -0.00001 0.00128 -0.00075 0.00025 2.12789 A26 2.07738 0.00014 -0.00240 0.00013 -0.00256 2.07482 A27 2.07810 -0.00013 0.00103 0.00033 0.00121 2.07932 A28 2.10037 0.00014 -0.00078 0.00033 -0.00038 2.09998 A29 2.09470 -0.00010 -0.00071 -0.00100 -0.00173 2.09296 A30 2.08807 -0.00004 0.00147 0.00069 0.00213 2.09021 A31 2.09862 -0.00005 0.00023 -0.00046 -0.00023 2.09839 A32 2.08788 0.00002 0.00011 0.00028 0.00039 2.08827 A33 2.09669 0.00002 -0.00033 0.00018 -0.00016 2.09653 A34 2.09002 0.00001 0.00061 0.00059 0.00117 2.09119 A35 2.09707 -0.00001 -0.00039 -0.00025 -0.00063 2.09644 A36 2.09609 -0.00001 -0.00021 -0.00034 -0.00055 2.09554 A37 2.09696 0.00001 -0.00066 -0.00034 -0.00101 2.09595 A38 2.09670 -0.00002 0.00007 -0.00014 -0.00007 2.09663 A39 2.08951 0.00002 0.00057 0.00047 0.00103 2.09055 A40 2.10225 0.00001 -0.00047 -0.00049 -0.00091 2.10133 A41 2.09534 0.00001 -0.00046 -0.00017 -0.00067 2.09467 A42 2.08560 -0.00002 0.00095 0.00067 0.00158 2.08718 A43 2.04997 -0.00113 0.00663 0.00049 0.00710 2.05707 A44 2.15216 0.00212 -0.00926 0.00177 -0.00751 2.14465 A45 2.08025 -0.00098 0.00227 -0.00202 0.00025 2.08049 A46 2.10390 0.00049 -0.00127 0.00125 -0.00002 2.10387 A47 2.07151 0.00013 -0.00100 0.00088 -0.00013 2.07139 A48 2.10753 -0.00062 0.00220 -0.00210 0.00010 2.10764 A49 2.09317 0.00012 -0.00036 0.00008 -0.00028 2.09289 A50 2.09316 0.00001 0.00014 0.00041 0.00054 2.09371 A51 2.09681 -0.00013 0.00022 -0.00048 -0.00026 2.09655 A52 2.09411 -0.00023 0.00118 -0.00067 0.00051 2.09463 A53 2.09698 -0.00003 0.00012 -0.00041 -0.00029 2.09668 A54 2.09204 0.00026 -0.00131 0.00109 -0.00021 2.09183 A55 2.09452 0.00022 -0.00082 0.00041 -0.00042 2.09411 A56 2.09263 0.00013 -0.00141 0.00121 -0.00020 2.09243 A57 2.09600 -0.00035 0.00223 -0.00161 0.00063 2.09662 A58 2.10019 0.00039 -0.00102 0.00101 -0.00001 2.10018 A59 2.09225 0.00024 -0.00168 0.00077 -0.00091 2.09134 A60 2.09072 -0.00063 0.00271 -0.00178 0.00093 2.09165 A61 2.06760 -0.00037 0.01548 0.00771 0.02198 2.08958 A62 2.07867 -0.00055 -0.00066 -0.00615 -0.00803 2.07064 A63 2.03877 0.00082 0.00536 0.01115 0.01519 2.05396 D1 -1.51991 0.00025 0.02168 -0.00860 0.01303 -1.50687 D2 1.60955 0.00031 0.02176 -0.00458 0.01713 1.62669 D3 2.88226 -0.00000 0.02751 -0.00915 0.01836 2.90062 D4 -0.27147 0.00005 0.02759 -0.00513 0.02246 -0.24901 D5 0.59816 -0.00063 0.02685 -0.01355 0.01335 0.61152 D6 -2.55556 -0.00057 0.02693 -0.00953 0.01746 -2.53811 D7 0.00566 -0.00023 0.20047 0.19309 0.39354 0.39920 D8 3.13484 -0.00043 0.18899 0.16475 0.35376 -2.79458 D9 1.90846 0.00034 0.19693 0.19198 0.38884 2.29730 D10 -1.24554 0.00015 0.18544 0.16364 0.34906 -0.89648 D11 -2.09879 0.00071 0.18977 0.19271 0.38250 -1.71629 D12 1.03039 0.00051 0.17828 0.16438 0.34272 1.37311 D13 -1.78452 0.00038 -0.01823 0.00534 -0.01287 -1.79739 D14 1.40067 0.00028 -0.00784 -0.00084 -0.00867 1.39200 D15 2.52109 -0.00016 -0.02009 -0.00099 -0.02109 2.50000 D16 -0.57690 -0.00027 -0.00970 -0.00717 -0.01689 -0.59379 D17 0.36740 0.00027 -0.01168 0.00705 -0.00463 0.36277 D18 -2.73059 0.00016 -0.00130 0.00087 -0.00043 -2.73102 D19 0.76278 0.00045 0.00229 0.00798 0.01015 0.77292 D20 -2.85449 0.00045 0.04653 0.03984 0.08655 -2.76794 D21 2.86476 0.00014 0.01124 0.01206 0.02313 2.88789 D22 -0.75251 0.00014 0.05548 0.04392 0.09953 -0.65298 D23 -1.34028 -0.00000 0.00025 0.00767 0.00777 -1.33251 D24 1.32564 -0.00000 0.04449 0.03954 0.08417 1.40980 D25 3.13225 0.00001 -0.00049 -0.00063 -0.00112 3.13113 D26 -0.02578 0.00004 -0.00524 0.00020 -0.00505 -0.03083 D27 0.00232 -0.00005 -0.00057 -0.00451 -0.00508 -0.00276 D28 3.12747 -0.00002 -0.00532 -0.00369 -0.00901 3.11846 D29 -3.12783 0.00000 -0.00188 -0.00139 -0.00328 -3.13111 D30 0.02707 -0.00002 -0.00211 -0.00203 -0.00415 0.02292 D31 0.00145 0.00006 -0.00181 0.00270 0.00088 0.00233 D32 -3.12683 0.00004 -0.00204 0.00206 0.00001 -3.12682 D33 -0.00513 0.00001 0.00179 0.00347 0.00526 0.00012 D34 3.13491 0.00003 -0.00044 0.00195 0.00151 3.13642 D35 -3.12991 -0.00001 0.00665 0.00263 0.00928 -3.12063 D36 0.01013 0.00000 0.00443 0.00111 0.00554 0.01567 D37 0.00417 0.00001 -0.00062 -0.00056 -0.00119 0.00298 D38 -3.13996 -0.00001 -0.00040 -0.00159 -0.00199 3.14124 D39 -3.13587 -0.00000 0.00161 0.00096 0.00257 -3.13330 D40 0.00319 -0.00003 0.00184 -0.00006 0.00177 0.00496 D41 -0.00040 -0.00001 -0.00176 -0.00126 -0.00301 -0.00342 D42 3.13373 -0.00002 -0.00032 -0.00069 -0.00101 3.13272 D43 -3.13947 0.00002 -0.00199 -0.00023 -0.00222 3.14150 D44 -0.00533 0.00001 -0.00055 0.00033 -0.00021 -0.00554 D45 -0.00240 -0.00003 0.00298 0.00017 0.00315 0.00075 D46 3.12592 -0.00001 0.00319 0.00082 0.00402 3.12994 D47 -3.13656 -0.00002 0.00156 -0.00039 0.00116 -3.13540 D48 -0.00824 0.00001 0.00177 0.00026 0.00202 -0.00621 D49 3.12442 -0.00018 -0.01549 -0.02684 -0.04238 3.08204 D50 -0.00661 -0.00024 -0.01427 -0.02959 -0.04390 -0.05051 D51 -0.00476 0.00001 -0.00399 0.00151 -0.00247 -0.00723 D52 -3.13579 -0.00005 -0.00277 -0.00124 -0.00399 -3.13978 D53 -3.11826 0.00018 0.01839 0.03014 0.04851 -3.06975 D54 0.01986 0.00024 0.02093 0.03571 0.05663 0.07649 D55 0.01128 -0.00000 0.00723 0.00262 0.00985 0.02113 D56 -3.13378 0.00005 0.00978 0.00819 0.01797 -3.11581 D57 -0.00129 -0.00003 0.00002 -0.00478 -0.00478 -0.00607 D58 -3.14044 -0.00003 -0.00193 -0.00507 -0.00701 3.13574 D59 3.12978 0.00003 -0.00121 -0.00206 -0.00328 3.12650 D60 -0.00937 0.00003 -0.00316 -0.00234 -0.00551 -0.01488 D61 0.00092 0.00004 0.00079 0.00391 0.00470 0.00562 D62 3.14136 0.00003 -0.00108 0.00199 0.00092 -3.14091 D63 3.14006 0.00005 0.00275 0.00420 0.00694 -3.13619 D64 -0.00269 0.00003 0.00088 0.00227 0.00316 0.00047 D65 0.00558 -0.00004 0.00245 0.00022 0.00267 0.00825 D66 -3.14128 -0.00004 -0.00116 -0.00267 -0.00383 3.13808 D67 -3.13485 -0.00002 0.00431 0.00214 0.00645 -3.12840 D68 0.00147 -0.00002 0.00070 -0.00075 -0.00005 0.00142 D69 -0.01176 0.00002 -0.00650 -0.00349 -0.00998 -0.02174 D70 3.13329 -0.00004 -0.00903 -0.00903 -0.01807 3.11522 D71 3.13507 0.00002 -0.00290 -0.00061 -0.00350 3.13157 D72 -0.00306 -0.00003 -0.00544 -0.00615 -0.01159 -0.01465 D73 -3.12418 -0.00010 0.00922 -0.00307 0.00619 -3.11799 D74 -0.00613 -0.00001 0.00547 -0.00129 0.00421 -0.00191 D75 -0.02432 0.00009 -0.00100 0.00294 0.00193 -0.02239 D76 3.09373 0.00017 -0.00475 0.00472 -0.00004 3.09369 D77 3.11494 0.00008 -0.01140 0.00414 -0.00723 3.10772 D78 -0.01972 0.00013 -0.01361 0.00476 -0.00882 -0.02854 D79 0.01767 -0.00003 -0.00093 -0.00220 -0.00313 0.01454 D80 -3.11699 0.00002 -0.00313 -0.00158 -0.00472 -3.12171 D81 0.01528 -0.00008 0.00198 -0.00170 0.00029 0.01557 D82 -3.13571 -0.00006 0.00197 -0.00188 0.00008 -3.13562 D83 -3.10228 -0.00018 0.00584 -0.00356 0.00230 -3.09998 D84 0.02992 -0.00015 0.00583 -0.00374 0.00210 0.03202 D85 0.00069 0.00003 -0.00104 -0.00029 -0.00134 -0.00065 D86 3.13086 0.00005 -0.00138 0.00098 -0.00040 3.13046 D87 -3.13149 -0.00000 -0.00103 -0.00011 -0.00114 -3.13263 D88 -0.00132 0.00002 -0.00136 0.00116 -0.00020 -0.00152 D89 -0.00726 0.00004 -0.00088 0.00103 0.00015 -0.00711 D90 3.12624 0.00004 -0.00130 0.00224 0.00094 3.12719 D91 -3.13747 0.00002 -0.00056 -0.00023 -0.00079 -3.13826 D92 -0.00396 0.00002 -0.00098 0.00098 0.00001 -0.00396 D93 -0.00200 -0.00005 0.00189 0.00021 0.00211 0.00011 D94 3.13267 -0.00009 0.00407 -0.00040 0.00369 3.13636 D95 -3.13549 -0.00005 0.00233 -0.00102 0.00131 -3.13418 D96 -0.00082 -0.00010 0.00451 -0.00162 0.00290 0.00207 Item Value Threshold Converged? Maximum Force 0.002121 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 1.323838 0.001800 NO RMS Displacement 0.235236 0.001200 NO Predicted change in Energy=-2.873567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.212936 -0.013709 -0.059338 2 6 0 0.061969 -0.168266 1.765560 3 6 0 1.218260 -0.502256 2.488618 4 6 0 1.170950 -0.622117 3.878003 5 6 0 -0.029445 -0.410189 4.558277 6 6 0 -1.184457 -0.081366 3.845879 7 6 0 -1.141282 0.039945 2.456847 8 1 0 -2.045884 0.285112 1.910110 9 1 0 -2.122074 0.076013 4.372395 10 1 0 -0.066298 -0.503904 5.640631 11 1 0 2.070496 -0.885799 4.427997 12 1 0 2.139815 -0.682882 1.943126 13 6 0 0.745981 1.684844 -0.498284 14 6 0 1.422560 2.506993 0.411575 15 6 0 1.875782 3.768020 0.019946 16 6 0 1.664444 4.216595 -1.284140 17 6 0 0.991009 3.402755 -2.197951 18 6 0 0.522623 2.149667 -1.805169 19 1 0 -0.021940 1.533333 -2.515849 20 1 0 0.820736 3.748452 -3.214153 21 1 0 2.018590 5.198324 -1.587243 22 1 0 2.394762 4.399225 0.736479 23 1 0 1.603460 2.159941 1.423954 24 6 0 -1.570556 -0.002509 -0.639646 25 6 0 -2.080989 -1.174437 -1.204151 26 6 0 -3.393857 -1.219771 -1.680894 27 6 0 -4.198766 -0.082729 -1.611459 28 6 0 -3.692084 1.100944 -1.064455 29 6 0 -2.384862 1.141469 -0.580831 30 1 0 -1.991387 2.064946 -0.160200 31 1 0 -4.316860 1.989802 -1.023615 32 1 0 -5.217104 -0.111066 -1.990692 33 1 0 -3.783042 -2.138135 -2.113215 34 1 0 -1.428551 -2.041813 -1.286570 35 6 0 1.316848 -1.132886 -0.636791 36 1 0 1.288832 -2.154323 -0.271215 37 1 0 1.781634 -0.955136 -1.601036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837644 0.000000 3 C 2.782344 1.404056 0.000000 4 C 4.097634 2.428628 1.395348 0.000000 5 C 4.640940 2.804666 2.418416 1.395935 0.000000 6 C 4.148253 2.426696 2.791480 2.416896 1.396313 7 C 2.857967 1.403226 2.421246 2.793641 2.419672 8 H 3.011692 2.160900 3.407237 3.878619 3.400332 9 H 5.010048 3.409590 3.878253 3.402325 2.156396 10 H 5.727819 3.891693 3.403716 2.156760 1.087028 11 H 4.934294 3.411394 2.152813 1.086833 2.157066 12 H 2.858412 2.147977 1.086025 2.164750 3.408676 13 C 1.833546 3.004476 3.732028 4.965335 5.528043 14 C 2.835294 3.292643 3.662162 4.676618 5.273843 15 C 4.131927 4.672412 4.976137 5.886824 6.456297 16 C 4.637078 5.576343 6.058081 7.092559 7.642659 17 C 4.105032 5.415231 6.104481 7.290349 7.824736 18 C 2.797146 4.281953 5.094429 6.356222 6.881213 19 H 2.912550 4.607922 5.543140 6.852028 7.336252 20 H 4.947336 6.380748 7.123772 8.338057 8.855946 21 H 5.723650 6.623439 7.053353 8.029006 8.568389 22 H 4.986751 5.230957 5.336541 6.048204 6.604044 23 H 2.976318 2.813083 2.892953 3.734871 4.369889 24 C 1.875560 2.911637 4.220578 5.320613 5.436877 25 C 2.814245 3.797872 4.997341 6.058750 6.164291 26 C 4.134365 4.992638 6.258696 7.217755 7.134560 27 C 4.677280 5.437410 6.806673 7.697985 7.453597 28 C 4.183526 4.869578 6.269455 7.144643 6.878486 29 C 2.890492 3.634273 5.010573 5.969525 5.862258 30 H 3.031504 3.593335 4.889642 5.790317 5.677988 31 H 5.046081 5.622357 7.013108 7.807947 7.436357 32 H 5.764108 6.479299 7.850552 8.689649 8.360041 33 H 4.969853 5.805979 6.990422 7.920546 7.847554 34 H 2.883363 3.879089 4.860853 5.953634 6.227515 35 C 1.674703 2.876891 3.189920 4.545936 5.415120 36 H 2.405135 3.098075 3.217294 4.424654 5.301307 37 H 2.392474 3.861397 4.153042 5.523016 6.443145 6 7 8 9 10 6 C 0.000000 7 C 1.394987 0.000000 8 H 2.150247 1.085050 0.000000 9 H 1.086791 2.152342 2.472322 0.000000 10 H 2.156375 3.404092 4.296288 2.484138 0.000000 11 H 3.403042 3.880458 4.965418 4.301840 2.486406 12 H 3.877251 3.398822 4.296298 4.963967 4.309352 13 C 5.071275 3.873016 3.943871 5.876869 6.567852 14 C 5.028975 4.103992 4.383204 5.844844 6.214920 15 C 6.230618 5.379564 5.575199 6.968327 7.322097 16 C 7.273638 6.269888 6.279039 7.967342 8.557513 17 C 7.307505 6.125545 5.984863 7.995496 8.821749 18 C 6.310782 5.038282 4.886420 7.032550 7.926424 19 H 6.665604 5.311388 5.024293 7.347261 8.407167 20 H 8.278427 7.054274 6.816913 8.927634 9.862888 21 H 8.225172 7.276560 7.272626 8.882593 9.439509 22 H 6.523410 5.870826 6.166253 7.232694 7.358546 23 H 4.319914 3.618682 4.131470 5.188031 5.259707 24 C 4.502802 3.126396 2.609582 5.042906 6.477351 25 C 5.244175 3.969972 3.439496 5.715171 7.166563 26 C 6.059919 4.876667 4.120317 6.319715 8.074022 27 C 6.234468 5.090615 4.143869 6.335957 8.357481 28 C 5.638921 4.475699 3.496226 5.751065 7.789739 29 C 4.746794 3.462273 2.655756 5.073333 6.840291 30 H 4.615892 3.416467 2.730745 4.951500 6.629827 31 H 6.149280 5.099005 4.082896 6.131606 8.288427 32 H 7.094271 6.034546 5.042802 7.078354 9.215326 33 H 6.818632 5.710377 5.007693 7.051554 8.752544 34 H 5.499542 4.292950 4.001805 6.081945 7.225442 35 C 5.239899 4.121715 4.450325 6.195124 6.458695 36 H 5.231134 4.261759 4.672189 6.178333 6.285713 37 H 6.263390 5.099024 5.340062 7.209999 7.487336 11 12 13 14 15 11 H 0.000000 12 H 2.494107 0.000000 13 C 5.712337 3.675511 0.000000 14 C 5.297406 3.610458 1.400547 0.000000 15 C 6.413023 4.855807 2.425827 1.396056 0.000000 16 C 7.669930 5.886094 2.805514 2.420061 1.395179 17 C 7.966190 5.929646 2.429018 2.792535 2.415639 18 C 7.103684 4.968738 1.404955 2.418992 2.789471 19 H 7.645095 5.428374 2.164076 3.406524 3.876265 20 H 9.024447 6.926342 3.411746 3.879344 3.401896 21 H 8.555838 6.860524 3.892288 3.404965 2.156205 22 H 6.454761 5.229609 3.407489 2.152041 1.086821 23 H 4.303362 2.939193 2.157773 1.085395 2.152050 24 C 6.302259 4.571703 2.869405 4.044924 5.150650 25 C 7.002802 5.287926 4.082340 5.332763 6.448437 26 C 8.203002 6.636512 5.193612 6.439338 7.452517 27 C 8.742059 7.291972 5.367866 6.511423 7.374949 28 C 8.204969 6.799899 4.511974 5.505926 6.268201 29 C 7.003456 5.492842 3.178718 4.164852 5.041110 30 H 6.801276 5.389004 2.784234 3.489608 4.229410 31 H 8.876231 7.591669 5.099149 5.938703 6.526859 32 H 9.742121 8.362186 6.403980 7.530622 8.330607 33 H 8.866776 7.324746 6.142900 7.419574 8.453126 34 H 6.799705 5.001086 4.386109 5.630646 6.810269 35 C 5.126511 2.745131 2.878311 3.789322 4.976202 36 H 4.929782 2.791526 3.883999 4.712956 5.958476 37 H 6.036348 3.572604 3.042719 4.020681 4.994462 16 17 18 19 20 16 C 0.000000 17 C 1.396747 0.000000 18 C 2.418144 1.394235 0.000000 19 H 3.400131 2.149852 1.086960 0.000000 20 H 2.157765 1.086814 2.151795 2.470725 0.000000 21 H 1.086776 2.157071 3.402898 4.296304 2.486728 22 H 2.156298 3.402111 3.876260 4.963005 4.302156 23 H 3.401077 3.877871 3.405224 4.307738 4.964681 24 C 5.355505 4.537152 3.220513 2.877005 5.139656 25 C 6.564899 5.601384 4.264937 3.645854 6.057636 26 C 7.436255 6.392350 5.167917 4.432443 6.693050 27 C 7.277949 6.279039 5.226148 4.568966 6.514750 28 C 6.200640 5.339897 4.405932 3.970323 5.656504 29 C 5.133023 4.373213 3.311938 3.079164 4.899653 30 H 4.388386 3.851862 3.005553 3.116153 4.479827 31 H 6.387681 5.616847 4.904791 4.569624 5.855441 32 H 8.159875 7.136565 6.171694 5.474447 7.269680 33 H 8.411009 7.314383 6.084315 5.271402 7.553724 34 H 6.980995 6.027288 4.652368 4.033776 6.504001 35 C 5.399706 4.807850 3.573660 3.525894 5.542236 36 H 6.461865 5.889153 4.632971 4.511686 6.612318 37 H 5.182756 4.469073 3.356573 3.206593 5.064505 21 22 23 24 25 21 H 0.000000 22 H 2.485910 0.000000 23 H 4.297838 2.472484 0.000000 24 C 6.389723 6.082165 4.359932 0.000000 25 C 7.587186 7.407031 5.621403 1.397363 0.000000 26 C 8.396147 8.421693 6.784962 2.427004 1.397483 27 C 8.157549 8.311157 6.921641 2.803274 2.417168 28 C 7.047952 7.153440 5.946128 2.428777 2.791505 29 C 6.071353 5.932376 4.578554 1.405432 2.417496 30 H 5.285302 5.048880 3.929566 2.163640 3.404624 31 H 7.123918 7.345006 6.408566 3.414516 3.878675 32 H 8.983744 9.258547 7.958478 3.890299 3.403619 33 H 9.367988 9.435205 7.745930 3.409898 2.156872 34 H 8.024510 7.758700 5.847629 2.144163 1.088490 35 C 6.440498 5.801036 3.895064 3.100783 3.445130 36 H 7.505058 6.722167 4.646016 3.597519 3.631286 37 H 6.158036 5.874444 4.345804 3.615100 3.889148 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.419640 1.398936 0.000000 29 C 2.793504 2.418905 1.394405 0.000000 30 H 3.881855 3.404582 2.153915 1.088377 0.000000 31 H 3.403720 2.157520 1.087235 2.156002 2.481724 32 H 2.156255 1.087030 2.156982 3.402668 4.300114 33 H 1.087088 2.156219 3.405849 3.880581 4.968922 34 H 2.166488 3.408468 3.879413 3.397923 4.295459 35 C 4.825809 5.698666 5.501117 4.344937 4.625763 36 H 4.978770 6.016767 6.002959 4.945112 5.345502 37 H 5.182867 6.043706 5.871710 4.774543 5.043074 31 32 33 34 35 31 H 0.000000 32 H 2.481799 0.000000 33 H 4.302564 2.486072 0.000000 34 H 4.966427 4.310071 2.497248 0.000000 35 C 6.452866 6.750533 5.403632 2.964048 0.000000 36 H 7.011680 7.032689 5.396029 2.903063 1.085249 37 H 6.796890 7.060215 5.712043 3.403681 1.085076 36 37 36 H 0.000000 37 H 1.857237 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.090901 0.050907 0.970864 2 6 0 -1.737901 -0.238512 0.208918 3 6 0 -2.839275 0.432071 0.764494 4 6 0 -4.114054 0.263422 0.222745 5 6 0 -4.301669 -0.575234 -0.877297 6 6 0 -3.211912 -1.248451 -1.433083 7 6 0 -1.935759 -1.082162 -0.894780 8 1 0 -1.096285 -1.617539 -1.326042 9 1 0 -3.356689 -1.908364 -2.284358 10 1 0 -5.294852 -0.706824 -1.299082 11 1 0 -4.960835 0.783241 0.663150 12 1 0 -2.680013 1.065782 1.631959 13 6 0 0.684843 1.538204 0.230553 14 6 0 -0.074721 2.540122 -0.386501 15 6 0 0.543274 3.692119 -0.876355 16 6 0 1.922672 3.857736 -0.748459 17 6 0 2.687496 2.863590 -0.133952 18 6 0 2.075500 1.704561 0.341450 19 1 0 2.681784 0.925336 0.796104 20 1 0 3.762824 2.985878 -0.034561 21 1 0 2.401793 4.755534 -1.129881 22 1 0 -0.055938 4.460234 -1.358147 23 1 0 -1.150204 2.425490 -0.477481 24 6 0 0.966268 -1.317334 0.244205 25 6 0 1.254374 -2.419602 1.053292 26 6 0 2.060189 -3.457900 0.578362 27 6 0 2.598450 -3.388651 -0.706568 28 6 0 2.330946 -2.281336 -1.518551 29 6 0 1.519091 -1.250726 -1.046217 30 1 0 1.316452 -0.388002 -1.678047 31 1 0 2.762495 -2.223160 -2.514775 32 1 0 3.234158 -4.189403 -1.075765 33 1 0 2.273698 -4.313612 1.213917 34 1 0 0.858840 -2.441067 2.067147 35 6 0 -0.255194 0.248255 2.625764 36 1 0 -0.900298 -0.420847 3.186038 37 1 0 0.530891 0.762676 3.168748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3386589 0.3150150 0.2025506 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1563.0971474831 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.74D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999331 -0.001021 0.000652 -0.036539 Ang= -4.19 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.55007883 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0080 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 15 -0.002721780 -0.000998231 -0.000190772 2 6 -0.000159076 0.000337432 0.000236541 3 6 -0.000087974 -0.000507850 0.000327054 4 6 0.000051860 -0.000082978 -0.000158971 5 6 -0.000148263 0.000117080 0.000233001 6 6 0.000153331 0.000100702 0.000424890 7 6 0.000433490 0.000111490 -0.000216134 8 1 0.000091760 -0.000142612 0.000474438 9 1 -0.000088385 0.000027712 -0.000086621 10 1 -0.000033372 -0.000063663 -0.000017341 11 1 0.000041632 0.000033483 0.000003582 12 1 -0.000025723 -0.000051649 -0.000006520 13 6 -0.001078487 0.000832431 -0.001859853 14 6 0.000878001 -0.000469144 -0.000383994 15 6 0.000024902 -0.000142556 0.000712942 16 6 -0.000264011 -0.000102121 -0.000566642 17 6 0.000080204 0.000902175 0.000123765 18 6 0.000935540 -0.000460967 0.000047866 19 1 0.000446936 0.000315915 0.000326799 20 1 0.000026058 -0.000021588 -0.000022297 21 1 0.000128662 -0.000027456 -0.000012578 22 1 -0.000000998 -0.000009642 -0.000009326 23 1 -0.000184781 -0.000027046 0.000405192 24 6 0.001712854 0.003557433 0.000370063 25 6 -0.000459134 -0.000701536 -0.000556314 26 6 0.000989762 -0.000653497 0.000356435 27 6 -0.000398499 0.001178457 0.000201802 28 6 -0.001171439 -0.000813778 -0.000576280 29 6 -0.000167030 -0.000816305 0.000936838 30 1 -0.000946377 -0.000615275 -0.000672565 31 1 0.000146072 0.000091970 0.000235814 32 1 0.000029204 -0.000128365 -0.000030767 33 1 0.000025286 0.000054506 -0.000114389 34 1 -0.000423745 -0.000157486 0.000045855 35 6 0.003300227 -0.000943533 -0.000312753 36 1 -0.000497285 0.000175637 0.000353352 37 1 -0.000639419 0.000100854 -0.000022113 ------------------------------------------------------------------- Cartesian Forces: Max 0.003557433 RMS 0.000725130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004286880 RMS 0.000630910 Search for a local minimum. Step number 20 out of a maximum of 208 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 19 20 DE= -1.29D-04 DEPred=-2.87D-04 R= 4.48D-01 Trust test= 4.48D-01 RLast= 9.26D-01 DXMaxT set to 1.20D+00 ITU= 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00096 0.00353 0.00843 0.01370 0.01476 Eigenvalues --- 0.01570 0.01712 0.01759 0.01761 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01768 0.01769 0.01773 0.01785 0.01794 Eigenvalues --- 0.01854 0.01866 0.01886 0.02030 0.02166 Eigenvalues --- 0.03311 0.03969 0.06433 0.07836 0.09127 Eigenvalues --- 0.15008 0.15574 0.15829 0.15976 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16010 0.16019 0.16031 0.16052 Eigenvalues --- 0.16073 0.16150 0.16827 0.19816 0.21740 Eigenvalues --- 0.21985 0.22003 0.22014 0.22030 0.22060 Eigenvalues --- 0.22862 0.23144 0.23556 0.23583 0.23988 Eigenvalues --- 0.24280 0.26551 0.27597 0.31056 0.34692 Eigenvalues --- 0.34799 0.34810 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34824 0.34842 0.34969 0.35028 0.35137 Eigenvalues --- 0.36514 0.38288 0.38303 0.38430 0.38556 Eigenvalues --- 0.38832 0.39416 0.41624 0.41732 0.41785 Eigenvalues --- 0.41790 0.41793 0.41800 0.41866 0.41943 Eigenvalues --- 0.41996 0.42117 0.42432 0.46032 0.51072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.40345134D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35260 -1.49842 0.30442 2.25807 -1.18962 RFO-DIIS coefs: -0.11208 0.67506 -0.29091 0.13192 0.36896 Iteration 1 RMS(Cart)= 0.15480467 RMS(Int)= 0.06421139 Iteration 2 RMS(Cart)= 0.12993360 RMS(Int)= 0.02993758 Iteration 3 RMS(Cart)= 0.10924394 RMS(Int)= 0.00492246 Iteration 4 RMS(Cart)= 0.00816274 RMS(Int)= 0.00028796 Iteration 5 RMS(Cart)= 0.00003579 RMS(Int)= 0.00028718 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47264 0.00120 -0.00102 0.00049 -0.00053 3.47211 R2 3.46490 0.00132 0.00564 0.00039 0.00603 3.47093 R3 3.54429 0.00058 -0.00096 -0.00038 -0.00134 3.54295 R4 3.16473 0.00187 0.01917 -0.00099 0.01818 3.18291 R5 2.65328 0.00035 0.00064 -0.00003 0.00061 2.65389 R6 2.65171 0.00002 -0.00079 0.00007 -0.00072 2.65100 R7 2.63683 0.00003 -0.00140 0.00036 -0.00105 2.63578 R8 2.05229 -0.00001 -0.00071 0.00009 -0.00062 2.05167 R9 2.63794 0.00005 0.00096 0.00015 0.00110 2.63904 R10 2.05382 0.00003 0.00000 0.00003 0.00003 2.05385 R11 2.63865 -0.00018 -0.00117 0.00021 -0.00096 2.63769 R12 2.05419 -0.00001 -0.00010 0.00005 -0.00006 2.05413 R13 2.63614 0.00036 0.00172 0.00029 0.00201 2.63815 R14 2.05374 0.00004 0.00002 0.00006 0.00008 2.05382 R15 2.05045 -0.00035 0.00009 -0.00040 -0.00032 2.05013 R16 2.64665 0.00020 0.00186 0.00017 0.00201 2.64866 R17 2.65498 -0.00025 -0.00181 -0.00013 -0.00196 2.65302 R18 2.63816 -0.00023 0.00160 -0.00003 0.00157 2.63973 R19 2.05110 0.00036 0.00089 0.00041 0.00130 2.05240 R20 2.63651 0.00034 -0.00127 0.00046 -0.00079 2.63571 R21 2.05379 -0.00001 0.00001 0.00005 0.00007 2.05386 R22 2.63947 -0.00028 0.00065 0.00021 0.00089 2.64036 R23 2.05371 0.00002 -0.00009 0.00005 -0.00005 2.05366 R24 2.63472 0.00070 -0.00100 0.00064 -0.00037 2.63436 R25 2.05378 0.00001 -0.00008 0.00003 -0.00005 2.05373 R26 2.05406 -0.00062 -0.00178 -0.00021 -0.00199 2.05207 R27 2.64063 0.00134 0.00842 -0.00025 0.00815 2.64878 R28 2.65588 0.00020 -0.00393 0.00082 -0.00312 2.65276 R29 2.64086 -0.00060 -0.00462 0.00051 -0.00411 2.63675 R30 2.05695 -0.00013 -0.00089 0.00027 -0.00062 2.05633 R31 2.63586 0.00036 0.00317 0.00013 0.00331 2.63917 R32 2.05430 -0.00001 -0.00005 0.00002 -0.00003 2.05427 R33 2.64361 -0.00088 -0.00503 0.00046 -0.00456 2.63905 R34 2.05419 -0.00001 -0.00019 0.00002 -0.00017 2.05402 R35 2.63504 0.00094 0.00412 -0.00004 0.00408 2.63912 R36 2.05458 0.00000 -0.00008 0.00004 -0.00005 2.05453 R37 2.05673 -0.00112 -0.00366 0.00015 -0.00352 2.05322 R38 2.05082 -0.00003 0.00255 0.00010 0.00265 2.05348 R39 2.05050 -0.00024 0.00181 -0.00000 0.00181 2.05230 A1 1.91722 -0.00015 -0.01904 0.00086 -0.01815 1.89907 A2 1.80251 -0.00012 0.00778 -0.00108 0.00663 1.80913 A3 1.91810 -0.00014 -0.01905 -0.00080 -0.01978 1.89832 A4 1.76893 0.00160 0.01691 0.00245 0.01934 1.78828 A5 1.92293 -0.00111 0.00228 -0.00013 0.00227 1.92520 A6 2.12247 0.00005 0.00952 -0.00097 0.00855 2.13103 A7 2.05303 -0.00048 0.00179 -0.00044 0.00136 2.05439 A8 2.14980 0.00110 -0.00098 0.00061 -0.00037 2.14943 A9 2.08033 -0.00062 -0.00087 -0.00017 -0.00103 2.07930 A10 2.10051 0.00036 -0.00037 0.00017 -0.00021 2.10031 A11 2.07113 -0.00019 -0.00033 -0.00015 -0.00047 2.07066 A12 2.11136 -0.00017 0.00082 -0.00006 0.00077 2.11213 A13 2.09596 0.00008 0.00160 0.00001 0.00161 2.09757 A14 2.09055 -0.00006 -0.00125 0.00005 -0.00120 2.08935 A15 2.09666 -0.00002 -0.00034 -0.00006 -0.00040 2.09626 A16 2.09259 -0.00024 -0.00103 -0.00018 -0.00121 2.09138 A17 2.09589 0.00014 0.00057 0.00009 0.00065 2.09654 A18 2.09470 0.00010 0.00047 0.00009 0.00056 2.09526 A19 2.09775 0.00012 -0.00049 0.00007 -0.00042 2.09733 A20 2.09506 0.00006 0.00195 -0.00004 0.00191 2.09697 A21 2.09037 -0.00018 -0.00148 -0.00004 -0.00152 2.08885 A22 2.09922 0.00030 0.00114 0.00010 0.00123 2.10045 A23 2.09460 0.00022 0.00228 -0.00030 0.00198 2.09658 A24 2.08930 -0.00051 -0.00342 0.00019 -0.00323 2.08606 A25 2.12789 -0.00260 -0.00605 -0.00294 -0.00880 2.11908 A26 2.07482 0.00285 0.00984 0.00248 0.01250 2.08733 A27 2.07932 -0.00026 -0.00299 0.00016 -0.00275 2.07657 A28 2.09998 0.00039 0.00226 0.00027 0.00249 2.10247 A29 2.09296 -0.00022 0.00143 -0.00024 0.00121 2.09417 A30 2.09021 -0.00017 -0.00370 -0.00003 -0.00370 2.08651 A31 2.09839 -0.00015 -0.00069 -0.00030 -0.00099 2.09739 A32 2.08827 0.00008 -0.00004 0.00014 0.00011 2.08837 A33 2.09653 0.00008 0.00072 0.00016 0.00088 2.09741 A34 2.09119 -0.00004 -0.00160 0.00010 -0.00148 2.08971 A35 2.09644 -0.00001 0.00085 -0.00016 0.00068 2.09712 A36 2.09554 0.00005 0.00075 0.00007 0.00080 2.09635 A37 2.09595 0.00004 0.00183 0.00003 0.00186 2.09780 A38 2.09663 -0.00001 -0.00021 -0.00003 -0.00024 2.09639 A39 2.09055 -0.00003 -0.00157 0.00002 -0.00155 2.08899 A40 2.10133 0.00003 0.00135 -0.00022 0.00109 2.10242 A41 2.09467 0.00003 0.00110 -0.00037 0.00076 2.09542 A42 2.08718 -0.00006 -0.00247 0.00059 -0.00185 2.08532 A43 2.05707 -0.00289 -0.02041 0.00003 -0.02026 2.03681 A44 2.14465 0.00429 0.02830 -0.00055 0.02787 2.17251 A45 2.08049 -0.00138 -0.00764 0.00033 -0.00725 2.07324 A46 2.10387 0.00074 0.00452 -0.00035 0.00415 2.10802 A47 2.07139 0.00001 0.00546 -0.00072 0.00475 2.07614 A48 2.10764 -0.00075 -0.00986 0.00106 -0.00879 2.09885 A49 2.09289 0.00020 0.00084 0.00011 0.00095 2.09384 A50 2.09371 -0.00008 -0.00052 -0.00008 -0.00060 2.09311 A51 2.09655 -0.00012 -0.00031 -0.00004 -0.00035 2.09619 A52 2.09463 -0.00035 -0.00374 0.00020 -0.00352 2.09111 A53 2.09668 0.00004 -0.00009 -0.00003 -0.00013 2.09656 A54 2.09183 0.00031 0.00383 -0.00018 0.00364 2.09547 A55 2.09411 0.00030 0.00293 -0.00025 0.00269 2.09680 A56 2.09243 0.00011 0.00312 0.00006 0.00318 2.09561 A57 2.09662 -0.00041 -0.00605 0.00018 -0.00586 2.09076 A58 2.10018 0.00049 0.00310 -0.00006 0.00302 2.10320 A59 2.09134 0.00044 0.00486 0.00001 0.00488 2.09622 A60 2.09165 -0.00093 -0.00798 0.00004 -0.00793 2.08372 A61 2.08958 -0.00067 -0.04486 0.00048 -0.04225 2.04732 A62 2.07064 -0.00023 -0.00564 -0.00006 -0.00357 2.06707 A63 2.05396 0.00068 -0.02639 0.00058 -0.02332 2.03064 D1 -1.50687 0.00076 -0.01995 0.00098 -0.01892 -1.52580 D2 1.62669 0.00079 -0.02514 0.00161 -0.02348 1.60321 D3 2.90062 -0.00093 -0.03532 -0.00160 -0.03692 2.86369 D4 -0.24901 -0.00089 -0.04051 -0.00097 -0.04148 -0.29049 D5 0.61152 -0.00081 -0.04036 0.00085 -0.03955 0.57196 D6 -2.53811 -0.00078 -0.04555 0.00148 -0.04411 -2.58222 D7 0.39920 -0.00053 -0.59317 0.00259 -0.59060 -0.19140 D8 -2.79458 -0.00101 -0.55626 -0.00419 -0.56051 2.92809 D9 2.29730 0.00001 -0.58370 0.00278 -0.58088 1.71642 D10 -0.89648 -0.00047 -0.54680 -0.00400 -0.55079 -1.44727 D11 -1.71629 0.00046 -0.55931 0.00312 -0.55616 -2.27245 D12 1.37311 -0.00001 -0.52240 -0.00367 -0.52607 0.84705 D13 -1.79739 0.00010 0.11450 -0.00199 0.11251 -1.68488 D14 1.39200 -0.00036 0.10051 0.00250 0.10300 1.49500 D15 2.50000 -0.00025 0.12651 -0.00342 0.12310 2.62310 D16 -0.59379 -0.00072 0.11251 0.00108 0.11359 -0.48020 D17 0.36277 -0.00017 0.10211 -0.00473 0.09739 0.46016 D18 -2.73102 -0.00063 0.08812 -0.00024 0.08788 -2.64314 D19 0.77292 0.00033 0.02448 -0.00103 0.02382 0.79675 D20 -2.76794 -0.00009 -0.13795 0.00187 -0.13648 -2.90442 D21 2.88789 -0.00067 -0.00948 -0.00056 -0.00964 2.87825 D22 -0.65298 -0.00109 -0.17190 0.00233 -0.16994 -0.82292 D23 -1.33251 0.00059 0.02385 0.00200 0.02623 -1.30628 D24 1.40980 0.00017 -0.13857 0.00490 -0.13407 1.27574 D25 3.13113 -0.00002 -0.00012 0.00036 0.00023 3.13136 D26 -0.03083 -0.00002 0.00809 -0.00169 0.00640 -0.02443 D27 -0.00276 -0.00007 0.00485 -0.00025 0.00460 0.00183 D28 3.11846 -0.00006 0.01306 -0.00230 0.01076 3.12922 D29 -3.13111 0.00007 0.00627 0.00043 0.00670 -3.12442 D30 0.02292 0.00004 0.00611 0.00199 0.00810 0.03102 D31 0.00233 0.00011 0.00102 0.00107 0.00209 0.00442 D32 -3.12682 0.00007 0.00086 0.00263 0.00349 -3.12333 D33 0.00012 -0.00001 -0.00626 -0.00092 -0.00718 -0.00706 D34 3.13642 0.00002 -0.00037 -0.00061 -0.00097 3.13544 D35 -3.12063 -0.00001 -0.01466 0.00118 -0.01348 -3.13411 D36 0.01567 0.00002 -0.00876 0.00149 -0.00727 0.00839 D37 0.00298 0.00004 0.00177 0.00127 0.00304 0.00602 D38 3.14124 -0.00001 0.00238 0.00057 0.00294 -3.13900 D39 -3.13330 0.00001 -0.00415 0.00096 -0.00319 -3.13649 D40 0.00496 -0.00004 -0.00354 0.00025 -0.00329 0.00167 D41 -0.00342 0.00000 0.00410 -0.00045 0.00365 0.00023 D42 3.13272 -0.00004 0.00123 -0.00114 0.00009 3.13281 D43 3.14150 0.00006 0.00349 0.00026 0.00375 -3.13794 D44 -0.00554 0.00001 0.00062 -0.00044 0.00018 -0.00536 D45 0.00075 -0.00008 -0.00549 -0.00073 -0.00622 -0.00547 D46 3.12994 -0.00004 -0.00529 -0.00228 -0.00757 3.12236 D47 -3.13540 -0.00004 -0.00265 -0.00004 -0.00268 -3.13809 D48 -0.00621 0.00001 -0.00245 -0.00159 -0.00404 -0.01025 D49 3.08204 -0.00013 0.04436 -0.00449 0.03992 3.12196 D50 -0.05051 -0.00033 0.04496 -0.00452 0.04048 -0.01002 D51 -0.00723 0.00025 0.00734 0.00224 0.00956 0.00233 D52 -3.13978 0.00005 0.00793 0.00222 0.01013 -3.12966 D53 -3.06975 0.00025 -0.05461 0.00379 -0.05080 -3.12055 D54 0.07649 0.00024 -0.06390 0.00175 -0.06213 0.01436 D55 0.02113 -0.00029 -0.01875 -0.00290 -0.02164 -0.00051 D56 -3.11581 -0.00030 -0.02804 -0.00493 -0.03298 3.13439 D57 -0.00607 -0.00011 0.00458 -0.00005 0.00454 -0.00152 D58 3.13574 -0.00008 0.00872 0.00003 0.00875 -3.13869 D59 3.12650 0.00009 0.00402 -0.00003 0.00400 3.13051 D60 -0.01488 0.00011 0.00815 0.00006 0.00822 -0.00666 D61 0.00562 -0.00001 -0.00523 -0.00152 -0.00675 -0.00113 D62 -3.14091 0.00008 0.00139 0.00042 0.00181 -3.13910 D63 -3.13619 -0.00003 -0.00939 -0.00160 -0.01098 3.13601 D64 0.00047 0.00006 -0.00277 0.00034 -0.00243 -0.00196 D65 0.00825 -0.00003 -0.00616 0.00086 -0.00531 0.00295 D66 3.13808 0.00011 0.00473 0.00315 0.00788 -3.13722 D67 -3.12840 -0.00012 -0.01278 -0.00108 -0.01386 3.14092 D68 0.00142 0.00002 -0.00188 0.00121 -0.00067 0.00075 D69 -0.02174 0.00017 0.01826 0.00136 0.01962 -0.00213 D70 3.11522 0.00018 0.02750 0.00339 0.03090 -3.13707 D71 3.13157 0.00003 0.00740 -0.00092 0.00648 3.13805 D72 -0.01465 0.00004 0.01664 0.00111 0.01776 0.00311 D73 -3.11799 -0.00043 -0.01123 0.00366 -0.00757 -3.12557 D74 -0.00191 -0.00032 -0.00515 0.00320 -0.00194 -0.00385 D75 -0.02239 0.00018 0.00308 -0.00068 0.00240 -0.01999 D76 3.09369 0.00029 0.00917 -0.00114 0.00803 3.10172 D77 3.10772 0.00033 0.01309 -0.00356 0.00951 3.11722 D78 -0.02854 0.00031 0.01548 -0.00056 0.01491 -0.01362 D79 0.01454 -0.00010 -0.00087 0.00099 0.00013 0.01466 D80 -3.12171 -0.00012 0.00153 0.00400 0.00553 -3.11618 D81 0.01557 -0.00011 -0.00328 -0.00019 -0.00347 0.01210 D82 -3.13562 -0.00007 -0.00246 -0.00131 -0.00377 -3.13939 D83 -3.09998 -0.00024 -0.00969 0.00030 -0.00938 -3.10935 D84 0.03202 -0.00019 -0.00887 -0.00082 -0.00968 0.02234 D85 -0.00065 -0.00001 0.00130 0.00077 0.00206 0.00141 D86 3.13046 0.00005 0.00209 -0.00017 0.00192 3.13238 D87 -3.13263 -0.00005 0.00048 0.00189 0.00237 -3.13026 D88 -0.00152 0.00001 0.00127 0.00095 0.00222 0.00070 D89 -0.00711 0.00009 0.00092 -0.00046 0.00046 -0.00666 D90 3.12719 0.00011 0.00285 -0.00078 0.00206 3.12924 D91 -3.13826 0.00003 0.00015 0.00048 0.00062 -3.13763 D92 -0.00396 0.00004 0.00208 0.00015 0.00223 -0.00173 D93 0.00011 -0.00004 -0.00117 -0.00042 -0.00161 -0.00150 D94 3.13636 -0.00002 -0.00351 -0.00342 -0.00693 3.12942 D95 -3.13418 -0.00006 -0.00313 -0.00010 -0.00324 -3.13742 D96 0.00207 -0.00004 -0.00547 -0.00310 -0.00857 -0.00650 Item Value Threshold Converged? Maximum Force 0.004287 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 2.044564 0.001800 NO RMS Displacement 0.364877 0.001200 NO Predicted change in Energy=-1.577424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.173081 -0.006491 -0.132791 2 6 0 0.111615 -0.188732 1.694478 3 6 0 1.285121 -0.595542 2.349969 4 6 0 1.303457 -0.739577 3.737185 5 6 0 0.155572 -0.471723 4.486107 6 6 0 -1.014431 -0.065789 3.842222 7 6 0 -1.039069 0.072381 2.453244 8 1 0 -1.959043 0.371151 1.961966 9 1 0 -1.913068 0.136142 4.419182 10 1 0 0.171628 -0.581964 5.567379 11 1 0 2.215592 -1.060524 4.233420 12 1 0 2.167626 -0.806740 1.753882 13 6 0 0.742438 1.691697 -0.539720 14 6 0 0.835625 2.686221 0.443511 15 6 0 1.293402 3.964787 0.116403 16 6 0 1.664261 4.262420 -1.194792 17 6 0 1.577423 3.275874 -2.180388 18 6 0 1.118810 1.999850 -1.856676 19 1 0 1.059997 1.240741 -2.630944 20 1 0 1.868614 3.499830 -3.203209 21 1 0 2.022561 5.256536 -1.448524 22 1 0 1.363003 4.725244 0.889783 23 1 0 0.559341 2.462528 1.469771 24 6 0 -1.632941 0.041420 -0.633834 25 6 0 -2.199968 -1.166752 -1.062198 26 6 0 -3.532246 -1.224317 -1.472814 27 6 0 -4.312681 -0.066140 -1.473581 28 6 0 -3.755081 1.147071 -1.064336 29 6 0 -2.423215 1.201537 -0.647731 30 1 0 -1.998496 2.153942 -0.342684 31 1 0 -4.355482 2.053408 -1.074200 32 1 0 -5.348325 -0.106426 -1.801086 33 1 0 -3.958421 -2.169175 -1.800446 34 1 0 -1.579156 -2.060068 -1.088169 35 6 0 1.244661 -1.147140 -0.755350 36 1 0 1.165952 -2.163098 -0.377926 37 1 0 1.574090 -1.039494 -1.784599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837363 0.000000 3 C 2.783471 1.404379 0.000000 4 C 4.097790 2.428286 1.394794 0.000000 5 C 4.642302 2.806280 2.419565 1.396520 0.000000 6 C 4.149028 2.428148 2.792024 2.416118 1.395807 7 C 2.857115 1.402847 2.420464 2.791990 2.419865 8 H 3.012735 2.161630 3.407293 3.876729 3.399018 9 H 5.009274 3.410117 3.878842 3.402652 2.157140 10 H 5.729146 3.893276 3.404670 2.157658 1.086997 11 H 4.934231 3.410714 2.151597 1.086851 2.157364 12 H 2.859745 2.147707 1.085698 2.164438 3.409641 13 C 1.836737 2.987573 3.725087 4.951541 5.503066 14 C 2.832276 3.217836 3.821857 4.775274 5.174713 15 C 4.133796 4.597681 5.077941 5.936430 6.330212 16 C 4.644897 5.529136 6.025684 7.033815 7.547242 17 C 4.115672 5.400618 5.966359 7.156576 7.778708 18 C 2.809197 4.291273 4.945663 6.231359 6.875128 19 H 2.929671 4.653181 5.313390 6.673380 7.375834 20 H 4.959495 6.378078 6.924617 8.152365 8.822319 21 H 5.731596 6.571235 7.015639 7.960029 8.456858 22 H 4.985066 5.134264 5.518058 6.162427 6.434275 23 H 2.968747 2.698173 3.263939 3.993539 4.227427 24 C 1.874848 2.918472 4.221834 5.323363 5.447557 25 C 2.800243 3.728163 4.910704 5.957394 6.067563 26 C 4.124101 4.937802 6.181913 7.124822 7.048059 27 C 4.682237 5.442979 6.799647 7.690684 7.459736 28 C 4.198683 4.934243 6.332283 7.225154 6.980051 29 C 2.909510 3.720773 5.095827 6.073178 5.983831 30 H 3.070387 3.753761 5.058872 5.993387 5.903503 31 H 5.063331 5.713819 7.110434 7.935603 7.592293 32 H 5.768805 6.483570 7.840478 8.678682 8.363917 33 H 4.952533 5.718552 6.870008 7.771517 7.702404 34 H 2.863610 3.755493 4.708473 5.773838 6.050180 35 C 1.684323 2.864261 3.154188 4.511368 5.395847 36 H 2.386805 3.050345 3.148468 4.356543 5.247898 37 H 2.399665 3.868669 4.168363 5.536542 6.454169 6 7 8 9 10 6 C 0.000000 7 C 1.396051 0.000000 8 H 2.149087 1.084883 0.000000 9 H 1.086834 2.152406 2.468857 0.000000 10 H 2.156233 3.404672 4.295020 2.485959 0.000000 11 H 3.402291 3.878829 4.963545 4.302599 2.487219 12 H 3.877584 3.397772 4.296525 4.964365 4.310139 13 C 5.037536 3.841066 3.911557 5.836281 6.541562 14 C 4.748421 3.792844 3.933882 5.464812 6.113587 15 C 5.954273 5.104123 5.186398 6.591956 7.186408 16 C 7.161026 6.178397 6.183481 7.831995 8.451211 17 C 7.359094 6.211196 6.172772 8.099122 8.768528 18 C 6.426120 5.191049 5.167965 7.214713 7.917040 19 H 6.921860 5.623176 5.564675 7.730687 8.445351 20 H 8.406170 7.224783 7.149729 9.149664 9.821610 21 H 8.095830 7.174458 7.166004 8.725685 9.313267 22 H 6.109262 5.464750 5.580654 6.652004 7.173962 23 H 3.807581 3.038904 3.310344 4.497099 5.119536 24 C 4.519859 3.143834 2.636899 5.061660 6.488460 25 C 5.164393 3.904033 3.401288 5.641398 7.065249 26 C 5.994263 4.828177 4.100999 6.260048 7.980954 27 C 6.255895 5.114263 4.187340 6.365824 8.363625 28 C 5.749479 4.572204 3.603651 5.872303 7.898623 29 C 4.873445 3.578673 2.777681 5.202780 6.967186 30 H 4.838288 3.615331 2.913986 5.172444 6.864654 31 H 6.310692 5.231245 4.217963 6.310193 8.458752 32 H 7.115561 6.058133 5.086832 7.109961 9.219018 33 H 6.703061 5.625040 4.960495 6.941306 8.594265 34 H 5.348348 4.169010 3.918988 5.938498 7.038918 35 C 5.235502 4.122830 4.466848 6.196277 6.437991 36 H 5.192536 4.227885 4.654364 6.146472 6.231800 37 H 6.269741 5.101390 5.339447 7.213133 7.498521 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 C 5.703312 3.678853 0.000000 14 C 5.505072 3.961322 1.401608 0.000000 15 C 6.561556 5.119871 2.429197 1.396886 0.000000 16 C 7.622545 5.885953 2.808468 2.419727 1.394759 17 C 7.768433 5.700400 2.428705 2.789768 2.414647 18 C 6.903484 4.691811 1.403918 2.417056 2.790072 19 H 7.331487 4.964445 2.162734 3.404707 3.875929 20 H 8.730445 6.573333 3.410541 3.876544 3.401011 21 H 8.498647 6.858554 3.895217 3.405163 2.156220 22 H 6.736611 5.656583 3.410423 2.152882 1.086855 23 H 4.774183 3.654506 2.160037 1.086085 2.151100 24 C 6.302035 4.567808 2.893907 3.774846 4.951682 25 C 6.895797 5.209202 4.135392 5.131022 6.318658 26 C 8.100961 6.563115 5.258015 6.167893 7.262182 27 C 8.727944 7.277320 5.432892 6.144574 7.085520 28 C 8.281825 6.843843 4.560649 5.071210 5.900920 29 C 7.103596 5.556684 3.205196 3.743680 4.693900 30 H 7.002290 5.524292 2.786613 2.988924 3.785039 31 H 9.002578 7.663513 5.138608 5.445319 6.081185 32 H 9.723086 8.343725 6.474695 7.146911 8.022723 33 H 8.703739 7.212345 6.212394 7.182834 8.299485 34 H 6.611998 4.866874 4.445935 5.541162 6.782439 35 C 5.083112 2.695177 2.890973 4.037231 5.185956 36 H 4.856123 2.718026 3.881364 4.929480 6.149112 37 H 6.052150 3.595456 3.114607 4.403494 5.360544 16 17 18 19 20 16 C 0.000000 17 C 1.397217 0.000000 18 C 2.419676 1.394042 0.000000 19 H 3.399738 2.147673 1.085908 0.000000 20 H 2.158019 1.086789 2.150651 2.466746 0.000000 21 H 1.086750 2.157961 3.404315 4.295493 2.487697 22 H 2.156481 3.401852 3.876911 4.962770 4.302309 23 H 3.400052 3.875782 3.404751 4.308049 4.962553 24 C 5.385449 4.812480 3.592064 3.560721 5.551863 25 C 6.665265 5.937673 4.655411 4.345613 6.550899 26 C 7.562094 6.845517 5.672294 5.339144 7.381133 27 C 7.384984 6.808962 5.823759 5.649168 7.342763 28 C 6.252335 5.849186 5.010972 5.064386 6.460356 29 C 5.135732 4.759939 3.826851 4.008420 5.498402 30 H 4.311329 4.174097 3.468935 3.927397 4.994853 31 H 6.413391 6.157714 5.530191 5.693091 6.735295 32 H 8.284369 7.716853 6.801714 6.600766 8.188727 33 H 8.564274 7.774220 6.569795 6.123869 8.249831 34 H 7.106686 6.295174 4.934831 4.498958 6.875536 35 C 5.443576 4.658812 3.336511 3.042027 5.289203 36 H 6.496374 5.744615 4.418038 4.083312 6.367473 37 H 5.335382 4.333482 3.074100 2.485974 4.764942 21 22 23 24 25 21 H 0.000000 22 H 2.486960 0.000000 23 H 4.296969 2.470251 0.000000 24 C 6.420581 5.765006 3.884974 0.000000 25 C 7.696599 7.156857 5.215010 1.401676 0.000000 26 C 8.535685 8.058697 6.244415 2.431735 1.395308 27 C 8.274467 7.794629 6.228490 2.810294 2.417466 28 C 7.100454 6.543446 5.173622 2.431311 2.787859 29 C 6.070355 5.395916 3.869051 1.403780 2.414625 30 H 5.197872 4.407975 3.150040 2.163597 3.403719 31 H 7.146998 6.610372 5.549293 3.413832 3.875025 32 H 9.122260 8.696421 7.224856 3.897231 3.403292 33 H 9.541341 9.115256 7.249633 3.414026 2.154535 34 H 8.163022 7.655655 5.618729 2.150713 1.088161 35 C 6.487889 6.099620 4.295409 3.115771 3.458324 36 H 7.545259 7.006794 5.017806 3.572000 3.576359 37 H 6.320924 6.358387 4.887208 3.574588 3.844680 26 27 28 29 30 26 C 0.000000 27 C 1.396587 0.000000 28 C 2.416607 1.396524 0.000000 29 C 2.792038 2.420561 1.396565 0.000000 30 H 3.878430 3.400462 2.149456 1.086516 0.000000 31 H 3.402953 2.157271 1.087210 2.154348 2.469940 32 H 2.157680 1.086940 2.156961 3.405475 4.296225 33 H 1.087072 2.157568 3.403042 3.879086 4.965453 34 H 2.158933 3.405357 3.875688 3.397718 4.299940 35 C 4.831102 5.706879 5.509654 4.356739 4.646020 36 H 4.914585 5.967672 5.970338 4.927035 5.352738 37 H 5.119183 5.974799 5.805162 4.721561 5.004051 31 32 33 34 35 31 H 0.000000 32 H 2.485756 0.000000 33 H 4.302941 2.487321 0.000000 34 H 4.962748 4.304834 2.485989 0.000000 35 C 6.458078 6.756042 5.404520 2.986327 0.000000 36 H 6.982116 6.977899 5.318157 2.837372 1.086652 37 H 6.725365 6.985035 5.646690 3.386672 1.086032 36 37 36 H 0.000000 37 H 1.846020 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.033111 0.043106 0.974150 2 6 0 -1.714585 0.147727 0.240939 3 6 0 -2.642154 1.005510 0.854213 4 6 0 -3.930476 1.136347 0.335986 5 6 0 -4.305083 0.420565 -0.803134 6 6 0 -3.388620 -0.433145 -1.419211 7 6 0 -2.100517 -0.572605 -0.899306 8 1 0 -1.402371 -1.252607 -1.375919 9 1 0 -3.677190 -0.998904 -2.301170 10 1 0 -5.308602 0.525095 -1.207591 11 1 0 -4.641937 1.798735 0.822103 12 1 0 -2.338677 1.550216 1.742997 13 6 0 1.015033 1.362130 0.242594 14 6 0 0.588305 2.102270 -0.868532 15 6 0 1.391566 3.116867 -1.394513 16 6 0 2.627588 3.403646 -0.815410 17 6 0 3.059118 2.672717 0.294427 18 6 0 2.260118 1.658295 0.819689 19 1 0 2.605007 1.100379 1.685124 20 1 0 4.019301 2.893663 0.753060 21 1 0 3.251278 4.194585 -1.223396 22 1 0 1.046540 3.684404 -2.254811 23 1 0 -0.376895 1.894418 -1.321044 24 6 0 0.685297 -1.512787 0.213793 25 6 0 0.594063 -2.685999 0.975334 26 6 0 1.117922 -3.888588 0.499692 27 6 0 1.754890 -3.929231 -0.742514 28 6 0 1.866565 -2.763886 -1.503946 29 6 0 1.336090 -1.562454 -1.029026 30 1 0 1.439874 -0.660761 -1.626265 31 1 0 2.371713 -2.788321 -2.466367 32 1 0 2.171448 -4.862849 -1.111668 33 1 0 1.037638 -4.790628 1.101028 34 1 0 0.123458 -2.642539 1.955506 35 6 0 -0.155030 0.250631 2.641187 36 1 0 -0.937060 -0.300698 3.156239 37 1 0 0.752595 0.441157 3.206327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3279443 0.3163734 0.2050529 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.4926607376 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.80D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.994367 0.004613 0.004910 0.105775 Ang= 12.17 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.54981709 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0080 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 15 0.000195875 0.000033048 -0.000080228 2 6 0.000041083 -0.000097382 -0.000029263 3 6 0.000075495 -0.000064850 0.000078090 4 6 -0.000014005 0.000008332 -0.000049507 5 6 0.000019361 -0.000018607 -0.000060521 6 6 -0.000034330 -0.000015489 -0.000082134 7 6 0.000001247 -0.000034111 -0.000038555 8 1 -0.000170878 0.000239573 -0.000232499 9 1 0.000004253 0.000003041 -0.000020356 10 1 0.000000764 0.000013890 -0.000003800 11 1 -0.000000503 -0.000003355 -0.000013397 12 1 0.000003863 0.000077592 -0.000037559 13 6 0.000230465 -0.000191949 0.000660189 14 6 -0.000162958 0.000026003 0.000212106 15 6 0.000061294 0.000088677 -0.000334323 16 6 0.000028968 0.000026952 0.000222097 17 6 -0.000003768 -0.000340746 0.000063063 18 6 -0.000267181 0.000264805 -0.000083239 19 1 -0.000162903 -0.000126292 -0.000295557 20 1 -0.000047993 -0.000008490 -0.000001612 21 1 -0.000035320 -0.000004651 -0.000027517 22 1 -0.000004387 -0.000000383 -0.000014461 23 1 -0.000003680 0.000081544 -0.000201337 24 6 -0.000325068 -0.000359229 -0.000091515 25 6 -0.000088523 0.000005324 0.000084504 26 6 -0.000016088 0.000080459 0.000092357 27 6 0.000115626 -0.000085784 -0.000010979 28 6 0.000056018 0.000010089 0.000065629 29 6 0.000232900 -0.000054698 -0.000021306 30 1 0.000230179 0.000138800 0.000190063 31 1 -0.000003905 -0.000009051 0.000002725 32 1 0.000004738 0.000008646 -0.000011384 33 1 -0.000007691 -0.000000500 0.000002435 34 1 0.000062619 0.000091262 -0.000108763 35 6 -0.000164153 -0.000105423 0.000129583 36 1 -0.000103166 0.000070522 -0.000114801 37 1 0.000251754 0.000252432 0.000161775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660189 RMS 0.000140543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001022677 RMS 0.000195718 Search for a local minimum. Step number 21 out of a maximum of 208 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 13 14 15 16 17 18 19 20 21 DE= 2.62D-04 DEPred=-1.58D-04 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.43D+00 DXMaxT set to 6.00D-01 ITU= -1 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00056 0.00351 0.00695 0.01433 0.01443 Eigenvalues --- 0.01539 0.01717 0.01752 0.01761 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01768 0.01769 0.01771 0.01786 0.01824 Eigenvalues --- 0.01861 0.01887 0.01931 0.01985 0.02169 Eigenvalues --- 0.02731 0.03885 0.06550 0.08046 0.09128 Eigenvalues --- 0.15484 0.15641 0.15855 0.15991 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16010 0.16024 0.16041 0.16084 Eigenvalues --- 0.16087 0.16269 0.17655 0.19379 0.21944 Eigenvalues --- 0.21999 0.22008 0.22026 0.22047 0.22062 Eigenvalues --- 0.23121 0.23476 0.23551 0.23749 0.24099 Eigenvalues --- 0.24889 0.26457 0.28416 0.31808 0.34709 Eigenvalues --- 0.34804 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34833 0.34887 0.34926 0.35051 0.35603 Eigenvalues --- 0.37392 0.38283 0.38377 0.38417 0.38955 Eigenvalues --- 0.39043 0.40962 0.41646 0.41776 0.41784 Eigenvalues --- 0.41789 0.41800 0.41856 0.41918 0.41996 Eigenvalues --- 0.42079 0.42635 0.44126 0.46209 0.52659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.61538266D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.43782 0.56218 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.14093687 RMS(Int)= 0.01766390 Iteration 2 RMS(Cart)= 0.06232516 RMS(Int)= 0.00158283 Iteration 3 RMS(Cart)= 0.00270524 RMS(Int)= 0.00012942 Iteration 4 RMS(Cart)= 0.00000430 RMS(Int)= 0.00012940 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47211 -0.00050 0.00030 0.00259 0.00288 3.47500 R2 3.47093 -0.00033 -0.00339 0.00309 -0.00030 3.47063 R3 3.54295 -0.00031 0.00076 0.00025 0.00100 3.54395 R4 3.18291 -0.00022 -0.01022 0.00256 -0.00765 3.17525 R5 2.65389 -0.00006 -0.00034 0.00039 0.00005 2.65394 R6 2.65100 -0.00012 0.00040 -0.00029 0.00011 2.65111 R7 2.63578 -0.00009 0.00059 -0.00047 0.00012 2.63590 R8 2.05167 0.00001 0.00035 -0.00004 0.00030 2.05198 R9 2.63904 0.00007 -0.00062 0.00017 -0.00045 2.63859 R10 2.05385 -0.00001 -0.00002 0.00003 0.00001 2.05386 R11 2.63769 0.00008 0.00054 -0.00042 0.00012 2.63781 R12 2.05413 -0.00001 0.00003 -0.00005 -0.00002 2.05411 R13 2.63815 -0.00013 -0.00113 0.00048 -0.00065 2.63751 R14 2.05382 -0.00001 -0.00005 0.00002 -0.00002 2.05379 R15 2.05013 0.00032 0.00018 -0.00054 -0.00037 2.04977 R16 2.64866 0.00003 -0.00113 0.00043 -0.00069 2.64796 R17 2.65302 0.00011 0.00110 -0.00043 0.00068 2.65370 R18 2.63973 0.00014 -0.00088 -0.00004 -0.00093 2.63881 R19 2.05240 -0.00021 -0.00073 0.00028 -0.00045 2.05195 R20 2.63571 -0.00017 0.00045 -0.00000 0.00044 2.63615 R21 2.05386 -0.00001 -0.00004 -0.00006 -0.00009 2.05377 R22 2.64036 0.00002 -0.00050 -0.00027 -0.00077 2.63959 R23 2.05366 -0.00001 0.00003 0.00001 0.00004 2.05370 R24 2.63436 -0.00034 0.00021 0.00028 0.00049 2.63485 R25 2.05373 -0.00001 0.00003 -0.00001 0.00002 2.05375 R26 2.05207 0.00031 0.00112 -0.00060 0.00052 2.05259 R27 2.64878 -0.00019 -0.00458 0.00198 -0.00260 2.64618 R28 2.65276 -0.00032 0.00176 -0.00083 0.00092 2.65368 R29 2.63675 -0.00007 0.00231 -0.00108 0.00124 2.63799 R30 2.05633 -0.00004 0.00035 -0.00032 0.00003 2.05635 R31 2.63917 -0.00003 -0.00186 0.00068 -0.00118 2.63799 R32 2.05427 0.00000 0.00002 -0.00002 -0.00000 2.05426 R33 2.63905 0.00006 0.00256 -0.00139 0.00117 2.64022 R34 2.05402 -0.00000 0.00010 -0.00006 0.00004 2.05406 R35 2.63912 -0.00011 -0.00229 0.00119 -0.00110 2.63802 R36 2.05453 -0.00001 0.00003 -0.00003 -0.00000 2.05453 R37 2.05322 0.00026 0.00198 -0.00104 0.00094 2.05416 R38 2.05348 -0.00010 -0.00149 -0.00036 -0.00185 2.05162 R39 2.05230 -0.00005 -0.00102 -0.00089 -0.00191 2.05039 A1 1.89907 0.00034 0.01020 0.00020 0.01048 1.90954 A2 1.80913 -0.00043 -0.00372 0.00178 -0.00202 1.80711 A3 1.89832 0.00010 0.01112 -0.00405 0.00712 1.90545 A4 1.78828 -0.00036 -0.01087 0.00429 -0.00659 1.78169 A5 1.92520 -0.00013 -0.00127 -0.00406 -0.00516 1.92004 A6 2.13103 0.00047 -0.00481 0.00235 -0.00244 2.12859 A7 2.05439 0.00045 -0.00076 -0.00052 -0.00128 2.05311 A8 2.14943 -0.00075 0.00021 0.00195 0.00216 2.15159 A9 2.07930 0.00030 0.00058 -0.00143 -0.00085 2.07845 A10 2.10031 -0.00018 0.00012 0.00074 0.00085 2.10116 A11 2.07066 0.00004 0.00026 -0.00100 -0.00074 2.06992 A12 2.11213 0.00014 -0.00043 0.00029 -0.00014 2.11199 A13 2.09757 -0.00003 -0.00091 0.00042 -0.00048 2.09709 A14 2.08935 0.00000 0.00067 -0.00043 0.00024 2.08960 A15 2.09626 0.00003 0.00022 0.00001 0.00024 2.09650 A16 2.09138 0.00009 0.00068 -0.00076 -0.00008 2.09130 A17 2.09654 -0.00004 -0.00037 0.00030 -0.00007 2.09648 A18 2.09526 -0.00005 -0.00031 0.00046 0.00015 2.09541 A19 2.09733 -0.00005 0.00023 0.00010 0.00034 2.09767 A20 2.09697 0.00004 -0.00108 0.00080 -0.00028 2.09669 A21 2.08885 0.00001 0.00085 -0.00091 -0.00005 2.08880 A22 2.10045 -0.00013 -0.00069 0.00092 0.00023 2.10069 A23 2.09658 -0.00005 -0.00111 0.00141 0.00029 2.09688 A24 2.08606 0.00018 0.00182 -0.00233 -0.00052 2.08555 A25 2.11908 0.00086 0.00495 -0.00507 -0.00011 2.11897 A26 2.08733 -0.00090 -0.00703 0.00558 -0.00145 2.08588 A27 2.07657 0.00004 0.00155 -0.00060 0.00097 2.07754 A28 2.10247 -0.00018 -0.00140 0.00078 -0.00061 2.10186 A29 2.09417 0.00011 -0.00068 -0.00010 -0.00079 2.09338 A30 2.08651 0.00007 0.00208 -0.00065 0.00142 2.08793 A31 2.09739 0.00008 0.00056 -0.00046 0.00010 2.09749 A32 2.08837 -0.00003 -0.00006 0.00023 0.00017 2.08854 A33 2.09741 -0.00005 -0.00049 0.00023 -0.00026 2.09715 A34 2.08971 0.00000 0.00083 -0.00015 0.00069 2.09040 A35 2.09712 0.00002 -0.00038 0.00011 -0.00027 2.09685 A36 2.09635 -0.00002 -0.00045 0.00004 -0.00041 2.09594 A37 2.09780 0.00003 -0.00104 0.00048 -0.00054 2.09726 A38 2.09639 0.00000 0.00014 -0.00015 -0.00001 2.09638 A39 2.08899 -0.00003 0.00087 -0.00033 0.00054 2.08954 A40 2.10242 0.00002 -0.00061 -0.00005 -0.00064 2.10178 A41 2.09542 0.00005 -0.00043 0.00046 0.00003 2.09545 A42 2.08532 -0.00007 0.00104 -0.00040 0.00063 2.08596 A43 2.03681 0.00069 0.01139 -0.00773 0.00365 2.04046 A44 2.17251 -0.00102 -0.01567 0.01099 -0.00469 2.16782 A45 2.07324 0.00033 0.00408 -0.00272 0.00135 2.07459 A46 2.10802 -0.00018 -0.00233 0.00165 -0.00068 2.10734 A47 2.07614 0.00003 -0.00267 -0.00059 -0.00326 2.07288 A48 2.09885 0.00015 0.00494 -0.00105 0.00389 2.10274 A49 2.09384 -0.00004 -0.00054 0.00029 -0.00024 2.09360 A50 2.09311 0.00003 0.00034 0.00008 0.00041 2.09352 A51 2.09619 0.00001 0.00020 -0.00037 -0.00017 2.09602 A52 2.09111 0.00007 0.00198 -0.00119 0.00079 2.09190 A53 2.09656 -0.00003 0.00007 -0.00018 -0.00011 2.09644 A54 2.09547 -0.00004 -0.00205 0.00137 -0.00068 2.09479 A55 2.09680 -0.00007 -0.00151 0.00071 -0.00081 2.09599 A56 2.09561 0.00003 -0.00179 0.00162 -0.00017 2.09544 A57 2.09076 0.00004 0.00330 -0.00232 0.00097 2.09174 A58 2.10320 -0.00011 -0.00170 0.00130 -0.00040 2.10280 A59 2.09622 -0.00012 -0.00274 0.00239 -0.00035 2.09587 A60 2.08372 0.00024 0.00446 -0.00371 0.00075 2.08447 A61 2.04732 0.00001 0.02375 -0.00395 0.02077 2.06810 A62 2.06707 -0.00004 0.00201 -0.00045 0.00253 2.06960 A63 2.03064 0.00008 0.01311 0.00493 0.01912 2.04976 D1 -1.52580 -0.00023 0.01064 -0.01645 -0.00576 -1.53156 D2 1.60321 -0.00024 0.01320 -0.01639 -0.00314 1.60007 D3 2.86369 0.00023 0.02076 -0.02210 -0.00135 2.86234 D4 -0.29049 0.00022 0.02332 -0.02205 0.00127 -0.28922 D5 0.57196 -0.00013 0.02224 -0.02364 -0.00145 0.57051 D6 -2.58222 -0.00014 0.02480 -0.02359 0.00117 -2.58105 D7 -0.19140 0.00030 0.33203 -0.02853 0.30347 0.11207 D8 2.92809 0.00049 0.31511 -0.03279 0.28229 -3.07280 D9 1.71642 -0.00022 0.32656 -0.02461 0.30199 2.01841 D10 -1.44727 -0.00002 0.30965 -0.02886 0.28080 -1.16647 D11 -2.27245 0.00004 0.31266 -0.02128 0.29139 -1.98106 D12 0.84705 0.00024 0.29575 -0.02554 0.27020 1.11725 D13 -1.68488 -0.00005 -0.06325 -0.03702 -0.10030 -1.78518 D14 1.49500 -0.00010 -0.05791 -0.05366 -0.11157 1.38343 D15 2.62310 -0.00014 -0.06921 -0.03938 -0.10861 2.51449 D16 -0.48020 -0.00019 -0.06386 -0.05603 -0.11988 -0.60008 D17 0.46016 0.00003 -0.05475 -0.03933 -0.09406 0.36609 D18 -2.64314 -0.00002 -0.04940 -0.05597 -0.10534 -2.74848 D19 0.79675 -0.00009 -0.01339 0.00152 -0.01172 0.78503 D20 -2.90442 0.00004 0.07672 0.00405 0.08065 -2.82377 D21 2.87825 0.00031 0.00542 -0.00315 0.00240 2.88065 D22 -0.82292 0.00043 0.09554 -0.00062 0.09477 -0.72815 D23 -1.30628 0.00006 -0.01475 0.00098 -0.01362 -1.31990 D24 1.27574 0.00018 0.07537 0.00352 0.07874 1.35448 D25 3.13136 0.00003 -0.00013 0.00102 0.00089 3.13225 D26 -0.02443 0.00004 -0.00360 0.00276 -0.00084 -0.02527 D27 0.00183 0.00004 -0.00258 0.00094 -0.00164 0.00019 D28 3.12922 0.00005 -0.00605 0.00268 -0.00337 3.12585 D29 -3.12442 -0.00003 -0.00377 0.00138 -0.00238 -3.12680 D30 0.03102 -0.00009 -0.00455 0.00144 -0.00311 0.02791 D31 0.00442 -0.00004 -0.00118 0.00145 0.00027 0.00469 D32 -3.12333 -0.00010 -0.00196 0.00151 -0.00046 -3.12379 D33 -0.00706 -0.00001 0.00404 -0.00237 0.00167 -0.00540 D34 3.13544 -0.00001 0.00055 -0.00058 -0.00004 3.13541 D35 -3.13411 -0.00002 0.00758 -0.00414 0.00344 -3.13067 D36 0.00839 -0.00002 0.00409 -0.00235 0.00174 0.01014 D37 0.00602 -0.00002 -0.00171 0.00140 -0.00031 0.00571 D38 -3.13900 0.00001 -0.00165 0.00133 -0.00033 -3.13933 D39 -3.13649 -0.00002 0.00179 -0.00040 0.00140 -3.13509 D40 0.00167 0.00001 0.00185 -0.00047 0.00138 0.00306 D41 0.00023 0.00002 -0.00205 0.00099 -0.00106 -0.00083 D42 3.13281 0.00004 -0.00005 -0.00009 -0.00014 3.13267 D43 -3.13794 -0.00001 -0.00211 0.00106 -0.00104 -3.13898 D44 -0.00536 0.00001 -0.00010 -0.00002 -0.00012 -0.00548 D45 -0.00547 0.00001 0.00350 -0.00242 0.00108 -0.00439 D46 3.12236 0.00006 0.00426 -0.00245 0.00181 3.12417 D47 -3.13809 -0.00000 0.00151 -0.00135 0.00016 -3.13793 D48 -0.01025 0.00005 0.00227 -0.00139 0.00089 -0.00937 D49 3.12196 0.00007 -0.02244 -0.00216 -0.02452 3.09745 D50 -0.01002 0.00006 -0.02276 -0.00561 -0.02829 -0.03831 D51 0.00233 -0.00011 -0.00538 0.00199 -0.00340 -0.00107 D52 -3.12966 -0.00012 -0.00569 -0.00145 -0.00717 -3.13683 D53 -3.12055 -0.00008 0.02856 0.00126 0.02989 -3.09066 D54 0.01436 -0.00002 0.03493 0.00253 0.03752 0.05188 D55 -0.00051 0.00013 0.01217 -0.00296 0.00920 0.00869 D56 3.13439 0.00018 0.01854 -0.00169 0.01683 -3.13196 D57 -0.00152 0.00002 -0.00255 -0.00097 -0.00350 -0.00502 D58 -3.13869 0.00001 -0.00492 -0.00034 -0.00525 3.13924 D59 3.13051 0.00004 -0.00225 0.00246 0.00025 3.13075 D60 -0.00666 0.00002 -0.00462 0.00309 -0.00151 -0.00817 D61 -0.00113 0.00005 0.00379 0.00087 0.00466 0.00353 D62 -3.13910 -0.00003 -0.00102 0.00117 0.00014 -3.13896 D63 3.13601 0.00006 0.00618 0.00024 0.00642 -3.14075 D64 -0.00196 -0.00001 0.00136 0.00054 0.00191 -0.00005 D65 0.00295 -0.00003 0.00298 -0.00184 0.00113 0.00408 D66 -3.13722 -0.00009 -0.00443 0.00017 -0.00426 -3.14149 D67 3.14092 0.00005 0.00779 -0.00214 0.00564 -3.13662 D68 0.00075 -0.00002 0.00038 -0.00013 0.00025 0.00100 D69 -0.00213 -0.00006 -0.01103 0.00291 -0.00812 -0.01024 D70 -3.13707 -0.00011 -0.01737 0.00164 -0.01570 3.13041 D71 3.13805 0.00001 -0.00364 0.00090 -0.00275 3.13530 D72 0.00311 -0.00005 -0.00998 -0.00036 -0.01033 -0.00723 D73 -3.12557 -0.00003 0.00426 -0.01328 -0.00913 -3.13470 D74 -0.00385 -0.00008 0.00109 -0.01311 -0.01211 -0.01597 D75 -0.01999 -0.00001 -0.00135 0.00270 0.00137 -0.01862 D76 3.10172 -0.00007 -0.00452 0.00288 -0.00161 3.10011 D77 3.11722 0.00007 -0.00535 0.01606 0.01063 3.12785 D78 -0.01362 -0.00000 -0.00838 0.01842 0.00996 -0.00366 D79 0.01466 0.00001 -0.00007 -0.00082 -0.00089 0.01377 D80 -3.11618 -0.00006 -0.00311 0.00155 -0.00156 -3.11774 D81 0.01210 0.00001 0.00195 -0.00289 -0.00096 0.01114 D82 -3.13939 -0.00001 0.00212 -0.00260 -0.00048 -3.13987 D83 -3.10935 0.00007 0.00527 -0.00308 0.00215 -3.10720 D84 0.02234 0.00004 0.00544 -0.00279 0.00263 0.02497 D85 0.00141 -0.00001 -0.00116 0.00120 0.00005 0.00146 D86 3.13238 -0.00001 -0.00108 0.00145 0.00038 3.13276 D87 -3.13026 0.00001 -0.00133 0.00091 -0.00044 -3.13070 D88 0.00070 0.00001 -0.00125 0.00116 -0.00010 0.00060 D89 -0.00666 0.00001 -0.00026 0.00067 0.00042 -0.00624 D90 3.12924 0.00002 -0.00116 0.00111 -0.00006 3.12918 D91 -3.13763 0.00001 -0.00035 0.00043 0.00008 -3.13755 D92 -0.00173 0.00002 -0.00125 0.00087 -0.00040 -0.00213 D93 -0.00150 -0.00001 0.00090 -0.00087 0.00002 -0.00148 D94 3.12942 0.00006 0.00390 -0.00318 0.00067 3.13010 D95 -3.13742 -0.00002 0.00182 -0.00132 0.00050 -3.13692 D96 -0.00650 0.00005 0.00482 -0.00363 0.00116 -0.00534 Item Value Threshold Converged? Maximum Force 0.001023 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 1.057135 0.001800 NO RMS Displacement 0.195117 0.001200 NO Predicted change in Energy=-1.826657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.186408 -0.004749 -0.098630 2 6 0 0.080050 -0.166342 1.730054 3 6 0 1.240451 -0.556778 2.418079 4 6 0 1.227376 -0.686371 3.806842 5 6 0 0.059492 -0.421969 4.524997 6 6 0 -1.098351 -0.033802 3.848850 7 6 0 -1.090726 0.091309 2.458781 8 1 0 -2.001119 0.377874 1.943401 9 1 0 -2.012427 0.165194 4.402064 10 1 0 0.050528 -0.521103 5.607416 11 1 0 2.129985 -0.994793 4.327830 12 1 0 2.138071 -0.768578 1.844922 13 6 0 0.743179 1.691388 -0.530080 14 6 0 1.145920 2.600923 0.456846 15 6 0 1.615344 3.867348 0.102255 16 6 0 1.692863 4.235718 -1.240987 17 6 0 1.295102 3.334585 -2.231351 18 6 0 0.817478 2.072770 -1.879531 19 1 0 0.501199 1.384185 -2.657743 20 1 0 1.353247 3.615712 -3.279548 21 1 0 2.060599 5.220600 -1.516391 22 1 0 1.922415 4.563818 0.878003 23 1 0 1.098821 2.319823 1.504616 24 6 0 -1.608266 0.020999 -0.642258 25 6 0 -2.122899 -1.162505 -1.185682 26 6 0 -3.446590 -1.230010 -1.623853 27 6 0 -4.268572 -0.105245 -1.534614 28 6 0 -3.762690 1.085949 -1.008158 29 6 0 -2.440345 1.149580 -0.565305 30 1 0 -2.054669 2.084808 -0.167562 31 1 0 -4.396540 1.967207 -0.947804 32 1 0 -5.297243 -0.152480 -1.882588 33 1 0 -3.833236 -2.155875 -2.042182 34 1 0 -1.465452 -2.024407 -1.280627 35 6 0 1.278700 -1.136318 -0.690037 36 1 0 1.226331 -2.153040 -0.312918 37 1 0 1.687815 -0.992335 -1.684604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.838889 0.000000 3 C 2.783805 1.404404 0.000000 4 C 4.098894 2.428957 1.394857 0.000000 5 C 4.644148 2.806683 2.419078 1.396283 0.000000 6 C 4.151391 2.428063 2.791166 2.415909 1.395869 7 C 2.860184 1.402905 2.419930 2.792070 2.419857 8 H 3.016880 2.161701 3.406857 3.876624 3.398604 9 H 5.011986 3.409987 3.877971 3.402319 2.157018 10 H 5.730973 3.893669 3.404271 2.157395 1.086986 11 H 4.934697 3.411306 2.151808 1.086856 2.157300 12 H 2.858290 2.147402 1.085859 2.164544 3.409314 13 C 1.836579 2.999850 3.740744 4.969614 5.521549 14 C 2.831739 3.227212 3.718393 4.694189 5.183441 15 C 4.132233 4.612755 5.007641 5.883097 6.354491 16 C 4.642838 5.550349 6.046607 7.065706 7.590027 17 C 4.114469 5.424534 6.063241 7.254822 7.828580 18 C 2.808193 4.311210 5.055975 6.333697 6.914929 19 H 2.928701 4.672715 5.484323 6.826814 7.419505 20 H 4.958577 6.404770 7.062956 8.291000 8.881869 21 H 5.729477 6.594021 7.037811 7.995209 8.505373 22 H 4.983908 5.147301 5.390492 6.051913 6.452063 23 H 2.967580 2.696244 3.021474 3.788663 4.209552 24 C 1.875380 2.917768 4.220744 5.323131 5.447767 25 C 2.802673 3.787722 4.966500 6.031280 6.158171 26 C 4.126286 4.981694 6.225657 7.185676 7.124177 27 C 4.681772 5.438042 6.795366 7.685980 7.453277 28 C 4.196694 4.881873 6.282442 7.157241 6.891930 29 C 2.906904 3.654136 5.035920 5.994877 5.884736 30 H 3.064870 3.636708 4.951901 5.852105 5.724833 31 H 5.060940 5.635850 7.033870 7.827934 7.450902 32 H 5.768427 6.478167 7.835855 8.673252 8.356098 33 H 4.956034 5.788075 6.942142 7.872758 7.828640 34 H 2.864398 3.860723 4.812096 5.909653 6.212771 35 C 1.680272 2.869575 3.161917 4.519625 5.403086 36 H 2.396354 3.071590 3.163321 4.373047 5.269112 37 H 2.396845 3.863557 4.149922 5.519203 6.444835 6 7 8 9 10 6 C 0.000000 7 C 1.395709 0.000000 8 H 2.148302 1.084690 0.000000 9 H 1.086821 2.152055 2.467870 0.000000 10 H 2.156372 3.404617 4.294465 2.485893 0.000000 11 H 3.402217 3.878911 4.963441 4.302402 2.487140 12 H 3.876861 3.397258 4.296155 4.963622 4.309923 13 C 5.053962 3.854445 3.921045 5.852236 6.560772 14 C 4.846052 3.912607 4.129849 5.610052 6.121708 15 C 6.051452 5.209078 5.352107 6.734613 7.212069 16 C 7.205977 6.213917 6.218423 7.883042 8.498543 17 C 7.351428 6.181290 6.085702 8.061450 8.823920 18 C 6.397062 5.136962 5.043012 7.148821 7.960576 19 H 6.848723 5.512220 5.333365 7.592439 8.493885 20 H 8.375162 7.163996 7.001040 9.068682 9.888804 21 H 8.146994 7.214046 7.205533 8.784917 9.367826 22 H 6.252125 5.619716 5.835351 6.873854 7.192199 23 H 3.982781 3.266622 3.684199 4.766287 5.099289 24 C 4.520295 3.144715 2.639569 5.062541 6.488752 25 C 5.260245 3.989929 3.489807 5.744379 7.161100 26 C 6.074176 4.895291 4.171328 6.349417 8.063723 27 C 6.247967 5.107302 4.179872 6.356687 8.356803 28 C 5.651820 4.488693 3.509445 5.760357 7.803145 29 C 4.762993 3.476564 2.661212 5.082015 6.862806 30 H 4.640540 3.435243 2.715263 4.956629 6.676301 31 H 6.155483 5.104137 4.077141 6.127995 8.302952 32 H 7.105924 6.049933 5.077784 7.098435 9.210575 33 H 6.832792 5.729735 5.065709 7.087384 8.733410 34 H 5.514418 4.312754 4.056137 6.114451 7.211328 35 C 5.240936 4.127506 4.470458 6.201205 6.445526 36 H 5.216860 4.253019 4.681126 6.172100 6.252686 37 H 6.269021 5.105117 5.352395 7.216592 7.488413 11 12 13 14 15 11 H 0.000000 12 H 2.493205 0.000000 13 C 5.721720 3.692938 0.000000 14 C 5.374205 3.776858 1.401241 0.000000 15 C 6.462256 4.980154 2.428028 1.396397 0.000000 16 C 7.652519 5.896102 2.807295 2.419573 1.394993 17 C 7.903379 5.844874 2.428794 2.790505 2.414976 18 C 7.047266 4.867112 1.404277 2.417742 2.790085 19 H 7.557163 5.252403 2.163303 3.405405 3.876211 20 H 8.929293 6.789561 3.410980 3.877295 3.401266 21 H 8.531755 6.868382 3.894065 3.404850 2.156283 22 H 6.545422 5.423641 3.409421 2.152504 1.086807 23 H 4.474429 3.276289 2.159027 1.085844 2.151335 24 C 6.301439 4.565582 2.886534 3.930596 5.073496 25 C 6.965196 5.243625 4.097429 5.248473 6.397864 26 C 8.159415 6.590429 5.223511 6.332180 7.388212 27 C 8.723593 7.273675 5.417991 6.372283 7.285691 28 C 8.217413 6.811631 4.571430 5.341895 6.155684 29 C 7.030577 5.518189 3.229492 4.001561 4.927526 30 H 6.870503 5.456278 2.848535 3.301520 4.088917 31 H 8.899510 7.614787 5.164038 5.752695 6.391863 32 H 9.718153 8.340132 6.458779 7.387052 8.239082 33 H 8.802566 7.258835 6.166966 7.325590 8.400289 34 H 6.741073 4.932701 4.387312 5.588538 6.790909 35 C 5.091533 2.701809 2.882411 3.911515 5.077177 36 H 4.867717 2.721081 3.880749 4.816551 6.047211 37 H 6.028672 3.565159 3.070445 4.217934 5.178285 16 17 18 19 20 16 C 0.000000 17 C 1.396810 0.000000 18 C 2.419170 1.394302 0.000000 19 H 3.399780 2.148523 1.086184 0.000000 20 H 2.157656 1.086798 2.151224 2.468266 0.000000 21 H 1.086770 2.157361 3.403829 4.295637 2.486913 22 H 2.156493 3.401856 3.876881 4.963006 4.302103 23 H 3.400275 3.876302 3.404797 4.307877 4.963092 24 C 5.387001 4.683440 3.409523 3.220295 5.352366 25 C 6.610893 5.744560 4.426539 3.941888 6.268909 26 C 7.512306 6.609707 5.399630 4.846440 7.018602 27 C 7.380303 6.578171 5.543521 5.121575 6.963847 28 C 6.303833 5.668670 4.765610 4.581574 6.142615 29 C 5.202326 4.637189 3.632200 3.617460 5.276387 30 H 4.452263 4.128212 3.343682 3.636528 4.862306 31 H 6.504838 5.992662 5.297664 5.220311 6.419863 32 H 8.278255 7.465941 6.507039 6.048482 7.770443 33 H 8.487175 7.515370 6.287848 5.630122 7.857601 34 H 7.011825 6.102731 4.728353 4.169252 6.614506 35 C 5.416073 4.729154 3.453386 3.290792 5.412293 36 H 6.472649 5.813703 4.525363 4.305343 6.488104 37 H 5.246843 4.378972 3.192234 2.828941 4.887727 21 22 23 24 25 21 H 0.000000 22 H 2.486680 0.000000 23 H 4.297209 2.471126 0.000000 24 C 6.423436 5.950975 4.149937 0.000000 25 C 7.639048 7.308497 5.453786 1.400299 0.000000 26 C 8.482396 8.285767 6.561203 2.430635 1.395962 27 C 8.271842 8.120911 6.627728 2.808819 2.417326 28 C 7.159911 6.926297 5.609881 2.430955 2.788544 29 C 6.142985 5.724844 4.263770 1.404269 2.414824 30 H 5.346771 4.801655 3.577137 2.164237 3.403860 31 H 7.252758 7.071432 6.028075 3.414023 3.875710 32 H 9.118220 9.054711 7.648206 3.895775 3.403276 33 H 9.456539 9.317150 7.545650 3.413072 2.155373 34 H 8.060940 7.716349 5.762413 2.147463 1.088176 35 C 6.457913 5.946820 4.098021 3.110666 3.437619 36 H 7.517640 6.857040 4.829719 3.587457 3.600030 37 H 6.226381 6.123139 4.635562 3.602428 3.847002 26 27 28 29 30 26 C 0.000000 27 C 1.395964 0.000000 28 C 2.417161 1.397146 0.000000 29 C 2.792043 2.420033 1.395982 0.000000 30 H 3.878949 3.400960 2.149804 1.087013 0.000000 31 H 3.403181 2.157725 1.087209 2.154419 2.471228 32 H 2.157065 1.086959 2.157125 3.404770 4.296633 33 H 1.087070 2.156902 3.403470 3.879091 4.965974 34 H 2.161893 3.406637 3.876320 3.396512 4.297876 35 C 4.817588 5.705142 5.518631 4.367171 4.664760 36 H 4.940316 5.989988 5.988717 4.941205 5.361477 37 H 5.140262 6.023950 5.872380 4.783548 5.077048 31 32 33 34 35 31 H 0.000000 32 H 2.485590 0.000000 33 H 4.302880 2.486439 0.000000 34 H 4.963369 4.306866 2.490713 0.000000 35 C 6.473535 6.755231 5.385135 2.944124 0.000000 36 H 6.999727 7.001651 5.346922 2.863337 1.085672 37 H 6.805964 7.038153 5.653644 3.342374 1.085021 36 37 36 H 0.000000 37 H 1.855189 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.047520 0.041791 0.967276 2 6 0 -1.720169 -0.177592 0.235409 3 6 0 -2.791931 0.492754 0.847220 4 6 0 -4.083250 0.375724 0.332998 5 6 0 -4.318876 -0.405400 -0.800110 6 6 0 -3.259284 -1.075332 -1.414039 7 6 0 -1.966766 -0.965326 -0.898966 8 1 0 -1.154487 -1.503737 -1.375273 9 1 0 -3.438350 -1.691349 -2.291329 10 1 0 -5.325064 -0.494504 -1.201589 11 1 0 -4.905695 0.894562 0.818434 12 1 0 -2.594584 1.088326 1.733469 13 6 0 0.751048 1.523049 0.231619 14 6 0 0.052207 2.375590 -0.633408 15 6 0 0.662817 3.524872 -1.139599 16 6 0 1.974638 3.837228 -0.782435 17 6 0 2.677992 2.993815 0.080713 18 6 0 2.073686 1.840878 0.580340 19 1 0 2.633890 1.187034 1.242500 20 1 0 3.700215 3.231852 0.362721 21 1 0 2.448439 4.733124 -1.174802 22 1 0 0.110008 4.176245 -1.811361 23 1 0 -0.972685 2.146348 -0.909276 24 6 0 0.948667 -1.356652 0.212945 25 6 0 1.187648 -2.473403 1.023249 26 6 0 1.927180 -3.556651 0.545364 27 6 0 2.448665 -3.527762 -0.749215 28 6 0 2.229962 -2.412946 -1.562462 29 6 0 1.485294 -1.333215 -1.084535 30 1 0 1.330826 -0.466772 -1.722511 31 1 0 2.644348 -2.382040 -2.567127 32 1 0 3.031835 -4.366255 -1.121132 33 1 0 2.103588 -4.417762 1.184964 34 1 0 0.804337 -2.473118 2.041679 35 6 0 -0.193552 0.233495 2.630176 36 1 0 -0.857067 -0.433381 3.172124 37 1 0 0.637413 0.665811 3.177780 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3312834 0.3160366 0.2033541 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.5820407081 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.78D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.995758 -0.003825 -0.008684 -0.091519 Ang= -10.56 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.55016466 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0080 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 15 -0.000378507 0.000250575 -0.000210471 2 6 -0.000180773 0.000122627 -0.000040795 3 6 0.000113615 -0.000257507 -0.000136235 4 6 0.000041432 0.000010733 0.000087542 5 6 0.000036163 0.000006303 0.000035016 6 6 -0.000037077 -0.000009250 -0.000088100 7 6 0.000060913 0.000111813 0.000134462 8 1 -0.000098077 0.000060702 -0.000040862 9 1 -0.000009385 -0.000000703 -0.000012193 10 1 -0.000017118 -0.000018267 0.000006069 11 1 0.000010460 0.000007409 -0.000007713 12 1 -0.000007693 0.000080068 -0.000013004 13 6 0.000076199 -0.000161921 0.000748171 14 6 0.000060456 0.000145500 0.000285531 15 6 -0.000004043 -0.000057522 -0.000108808 16 6 0.000046564 0.000076714 0.000000373 17 6 0.000125726 -0.000118121 -0.000051977 18 6 -0.000510362 -0.000041374 0.000204075 19 1 -0.000236000 -0.000191564 -0.000275241 20 1 -0.000049090 -0.000016023 -0.000010299 21 1 -0.000017220 0.000005056 -0.000018031 22 1 -0.000004930 0.000011087 0.000008447 23 1 -0.000010173 0.000088448 -0.000163512 24 6 0.000036010 -0.000170670 -0.000155915 25 6 0.000043666 -0.000013367 -0.000175070 26 6 0.000016276 0.000005933 0.000017179 27 6 -0.000013651 -0.000025793 -0.000004463 28 6 0.000006671 0.000062394 0.000045425 29 6 0.000352167 -0.000076203 -0.000203308 30 1 0.000248782 0.000173575 0.000045538 31 1 -0.000015282 -0.000007936 0.000019143 32 1 -0.000006980 0.000012303 0.000011981 33 1 0.000008620 -0.000006431 -0.000032616 34 1 -0.000007306 -0.000089572 0.000132643 35 6 0.000590519 0.000038534 0.000330260 36 1 -0.000256594 -0.000117042 -0.000243561 37 1 -0.000013976 0.000109491 -0.000119683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748171 RMS 0.000157475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001332692 RMS 0.000199269 Search for a local minimum. Step number 22 out of a maximum of 208 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 18 19 21 22 DE= -3.48D-04 DEPred=-1.83D-04 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-01 DXNew= 1.0091D+00 2.3178D+00 Trust test= 1.90D+00 RLast= 7.73D-01 DXMaxT set to 1.01D+00 ITU= 1 -1 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00002 0.00598 0.00740 0.01427 0.01491 Eigenvalues --- 0.01514 0.01727 0.01753 0.01761 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01768 0.01770 0.01774 0.01797 0.01823 Eigenvalues --- 0.01878 0.01889 0.01923 0.01979 0.02450 Eigenvalues --- 0.02725 0.03786 0.06649 0.07805 0.09221 Eigenvalues --- 0.14975 0.15698 0.15806 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16009 0.16023 0.16048 0.16079 Eigenvalues --- 0.16100 0.16181 0.18198 0.19465 0.21880 Eigenvalues --- 0.22000 0.22010 0.22029 0.22050 0.22062 Eigenvalues --- 0.22920 0.23336 0.23551 0.23647 0.24019 Eigenvalues --- 0.24604 0.26587 0.28058 0.33322 0.34726 Eigenvalues --- 0.34803 0.34812 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34816 Eigenvalues --- 0.34833 0.34885 0.34945 0.35079 0.35699 Eigenvalues --- 0.37875 0.38283 0.38397 0.38437 0.38927 Eigenvalues --- 0.39582 0.40719 0.41639 0.41778 0.41785 Eigenvalues --- 0.41790 0.41800 0.41859 0.41944 0.42030 Eigenvalues --- 0.42238 0.42371 0.44257 0.47917 0.52466 Eigenvalue 1 is 1.78D-05 Eigenvector: D7 D9 D11 D8 D10 1 -0.40344 -0.40120 -0.38962 -0.37083 -0.36860 D12 D16 D14 D22 D15 1 -0.35701 0.12952 0.11872 -0.11752 0.11673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.34659529D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11844 0.88030 0.40410 -1.71397 0.97901 RFO-DIIS coefs: 0.33211 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11024681 RMS(Int)= 0.00451549 Iteration 2 RMS(Cart)= 0.00779772 RMS(Int)= 0.00014555 Iteration 3 RMS(Cart)= 0.00003621 RMS(Int)= 0.00014437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47500 -0.00008 -0.00119 -0.00039 -0.00158 3.47341 R2 3.47063 -0.00054 0.00094 -0.00089 0.00005 3.47068 R3 3.54395 -0.00055 -0.00060 -0.00062 -0.00122 3.54273 R4 3.17525 0.00020 0.00503 -0.00031 0.00472 3.17997 R5 2.65394 0.00009 0.00017 -0.00021 -0.00005 2.65389 R6 2.65111 0.00004 -0.00005 0.00005 -0.00001 2.65110 R7 2.63590 0.00007 -0.00009 -0.00006 -0.00015 2.63575 R8 2.05198 -0.00001 -0.00023 0.00005 -0.00017 2.05180 R9 2.63859 0.00005 0.00035 -0.00014 0.00022 2.63881 R10 2.05386 0.00000 0.00000 -0.00001 -0.00001 2.05385 R11 2.63781 0.00010 -0.00018 0.00012 -0.00006 2.63775 R12 2.05411 0.00001 0.00000 0.00000 0.00000 2.05411 R13 2.63751 -0.00005 0.00047 -0.00016 0.00032 2.63782 R14 2.05379 0.00000 0.00002 -0.00000 0.00002 2.05381 R15 2.04977 0.00012 0.00020 0.00025 0.00045 2.05021 R16 2.64796 0.00014 0.00033 0.00016 0.00048 2.64845 R17 2.65370 -0.00007 -0.00026 -0.00031 -0.00057 2.65313 R18 2.63881 0.00008 0.00058 -0.00009 0.00049 2.63930 R19 2.05195 -0.00018 0.00025 0.00000 0.00025 2.05220 R20 2.63615 0.00010 -0.00024 -0.00003 -0.00027 2.63589 R21 2.05377 0.00001 0.00005 -0.00001 0.00004 2.05381 R22 2.63959 0.00005 0.00046 -0.00014 0.00032 2.63991 R23 2.05370 0.00000 -0.00002 -0.00001 -0.00003 2.05367 R24 2.63485 -0.00009 -0.00022 -0.00014 -0.00036 2.63449 R25 2.05375 0.00000 0.00000 -0.00003 -0.00002 2.05373 R26 2.05259 0.00039 -0.00038 0.00015 -0.00023 2.05236 R27 2.64618 0.00000 0.00198 -0.00052 0.00145 2.64764 R28 2.65368 -0.00034 -0.00071 0.00002 -0.00069 2.65299 R29 2.63799 0.00001 -0.00089 0.00007 -0.00082 2.63717 R30 2.05635 0.00005 -0.00009 0.00005 -0.00004 2.05632 R31 2.63799 0.00011 0.00087 -0.00020 0.00067 2.63866 R32 2.05426 0.00001 0.00001 -0.00002 -0.00000 2.05426 R33 2.64022 0.00010 -0.00088 0.00011 -0.00077 2.63945 R34 2.05406 0.00000 -0.00003 -0.00000 -0.00003 2.05403 R35 2.63802 -0.00002 0.00090 -0.00025 0.00066 2.63868 R36 2.05453 0.00000 0.00000 -0.00001 -0.00000 2.05452 R37 2.05416 0.00025 -0.00072 0.00035 -0.00037 2.05379 R38 2.05162 0.00004 0.00103 -0.00004 0.00098 2.05261 R39 2.05039 0.00012 0.00093 0.00009 0.00102 2.05141 A1 1.90954 0.00010 -0.00521 -0.00068 -0.00588 1.90367 A2 1.80711 0.00031 0.00139 -0.00080 0.00055 1.80767 A3 1.90545 -0.00012 -0.00469 0.00030 -0.00438 1.90107 A4 1.78169 -0.00056 0.00353 0.00080 0.00433 1.78602 A5 1.92004 0.00022 0.00265 -0.00029 0.00246 1.92250 A6 2.12859 0.00006 0.00158 0.00053 0.00215 2.13073 A7 2.05311 -0.00023 0.00125 -0.00075 0.00050 2.05361 A8 2.15159 0.00016 -0.00144 0.00038 -0.00106 2.15053 A9 2.07845 0.00007 0.00019 0.00035 0.00054 2.07899 A10 2.10116 -0.00004 -0.00036 -0.00014 -0.00049 2.10067 A11 2.06992 -0.00001 0.00041 -0.00010 0.00031 2.07023 A12 2.11199 0.00005 -0.00002 0.00022 0.00020 2.11219 A13 2.09709 -0.00004 0.00034 -0.00006 0.00027 2.09736 A14 2.08960 0.00001 -0.00020 0.00002 -0.00018 2.08941 A15 2.09650 0.00003 -0.00014 0.00005 -0.00009 2.09641 A16 2.09130 0.00002 -0.00007 0.00012 0.00004 2.09134 A17 2.09648 -0.00000 0.00010 -0.00002 0.00007 2.09655 A18 2.09541 -0.00002 -0.00002 -0.00010 -0.00012 2.09529 A19 2.09767 0.00003 -0.00015 0.00002 -0.00013 2.09753 A20 2.09669 -0.00000 0.00026 -0.00004 0.00023 2.09692 A21 2.08880 -0.00003 -0.00012 0.00002 -0.00010 2.08870 A22 2.10069 -0.00005 0.00005 -0.00029 -0.00024 2.10045 A23 2.09688 0.00004 0.00002 0.00006 0.00008 2.09695 A24 2.08555 0.00001 -0.00008 0.00024 0.00016 2.08571 A25 2.11897 0.00117 0.00100 -0.00153 -0.00047 2.11850 A26 2.08588 -0.00133 -0.00011 0.00142 0.00137 2.08725 A27 2.07754 0.00017 -0.00075 0.00023 -0.00048 2.07706 A28 2.10186 -0.00024 0.00050 -0.00024 0.00024 2.10210 A29 2.09338 0.00015 0.00050 -0.00004 0.00047 2.09385 A30 2.08793 0.00009 -0.00101 0.00028 -0.00072 2.08721 A31 2.09749 0.00009 -0.00006 0.00003 -0.00003 2.09746 A32 2.08854 -0.00004 -0.00016 0.00007 -0.00008 2.08846 A33 2.09715 -0.00004 0.00021 -0.00010 0.00011 2.09726 A34 2.09040 0.00000 -0.00045 0.00004 -0.00040 2.09000 A35 2.09685 0.00002 0.00021 -0.00004 0.00017 2.09702 A36 2.09594 -0.00002 0.00023 -0.00000 0.00023 2.09616 A37 2.09726 -0.00003 0.00030 0.00004 0.00035 2.09760 A38 2.09638 0.00005 -0.00004 0.00012 0.00009 2.09647 A39 2.08954 -0.00002 -0.00027 -0.00016 -0.00043 2.08911 A40 2.10178 0.00001 0.00046 -0.00010 0.00036 2.10213 A41 2.09545 0.00000 0.00003 0.00008 0.00012 2.09557 A42 2.08596 -0.00001 -0.00051 0.00002 -0.00048 2.08548 A43 2.04046 0.00060 -0.00221 -0.00013 -0.00235 2.03812 A44 2.16782 -0.00091 0.00336 -0.00043 0.00291 2.17074 A45 2.07459 0.00031 -0.00122 0.00054 -0.00068 2.07391 A46 2.10734 -0.00021 0.00065 -0.00038 0.00027 2.10761 A47 2.07288 0.00010 0.00206 -0.00023 0.00183 2.07470 A48 2.10274 0.00010 -0.00265 0.00060 -0.00205 2.10069 A49 2.09360 -0.00002 0.00018 0.00003 0.00021 2.09382 A50 2.09352 0.00000 -0.00018 -0.00008 -0.00027 2.09325 A51 2.09602 0.00002 -0.00000 0.00005 0.00005 2.09608 A52 2.09190 0.00005 -0.00065 0.00021 -0.00045 2.09145 A53 2.09644 -0.00001 0.00000 0.00006 0.00006 2.09650 A54 2.09479 -0.00004 0.00065 -0.00026 0.00039 2.09519 A55 2.09599 -0.00007 0.00059 -0.00020 0.00040 2.09639 A56 2.09544 0.00003 0.00036 -0.00017 0.00020 2.09564 A57 2.09174 0.00004 -0.00096 0.00037 -0.00059 2.09115 A58 2.10280 -0.00006 0.00044 -0.00020 0.00024 2.10304 A59 2.09587 -0.00013 0.00042 -0.00032 0.00010 2.09597 A60 2.08447 0.00019 -0.00086 0.00053 -0.00034 2.08414 A61 2.06810 0.00001 -0.01348 0.00009 -0.01230 2.05580 A62 2.06960 -0.00018 -0.00202 -0.00023 -0.00117 2.06843 A63 2.04976 0.00006 -0.01052 -0.00122 -0.01049 2.03928 D1 -1.53156 -0.00032 -0.00162 -0.00015 -0.00173 -1.53328 D2 1.60007 -0.00031 -0.00196 -0.00178 -0.00370 1.59637 D3 2.86234 0.00014 -0.00423 -0.00043 -0.00466 2.85767 D4 -0.28922 0.00014 -0.00457 -0.00206 -0.00664 -0.29586 D5 0.57051 -0.00007 -0.00417 -0.00073 -0.00494 0.56557 D6 -2.58105 -0.00006 -0.00452 -0.00236 -0.00692 -2.58796 D7 0.11207 0.00014 -0.17323 -0.00143 -0.17466 -0.06259 D8 -3.07280 0.00027 -0.16325 0.00188 -0.16140 3.04899 D9 2.01841 0.00027 -0.17201 -0.00220 -0.17418 1.84423 D10 -1.16647 0.00040 -0.16204 0.00111 -0.16092 -1.32738 D11 -1.98106 0.00009 -0.16594 -0.00119 -0.16714 -2.14820 D12 1.11725 0.00022 -0.15597 0.00212 -0.15388 0.96337 D13 -1.78518 0.00006 0.05549 -0.00107 0.05442 -1.73075 D14 1.38343 0.00013 0.05924 -0.00022 0.05900 1.44243 D15 2.51449 0.00005 0.05939 -0.00035 0.05906 2.57355 D16 -0.60008 0.00012 0.06314 0.00051 0.06363 -0.53645 D17 0.36609 0.00021 0.05141 -0.00101 0.05042 0.41652 D18 -2.74848 0.00029 0.05517 -0.00016 0.05500 -2.69348 D19 0.78503 0.00029 0.00341 0.00394 0.00752 0.79255 D20 -2.82377 0.00006 -0.04703 0.00053 -0.04669 -2.87046 D21 2.88065 0.00047 -0.00421 0.00312 -0.00090 2.87975 D22 -0.72815 0.00023 -0.05465 -0.00029 -0.05511 -0.78327 D23 -1.31990 -0.00008 0.00460 0.00438 0.00916 -1.31074 D24 1.35448 -0.00031 -0.04584 0.00097 -0.04505 1.30943 D25 3.13225 0.00001 -0.00075 0.00029 -0.00046 3.13179 D26 -0.02527 0.00005 0.00193 -0.00121 0.00072 -0.02456 D27 0.00019 0.00000 -0.00042 0.00185 0.00144 0.00163 D28 3.12585 0.00004 0.00227 0.00035 0.00262 3.12847 D29 -3.12680 -0.00003 0.00117 0.00054 0.00172 -3.12508 D30 0.02791 -0.00002 0.00191 -0.00011 0.00180 0.02971 D31 0.00469 -0.00002 0.00083 -0.00112 -0.00029 0.00440 D32 -3.12379 -0.00001 0.00157 -0.00178 -0.00020 -3.12399 D33 -0.00540 0.00002 0.00005 -0.00150 -0.00145 -0.00685 D34 3.13541 0.00001 0.00084 -0.00099 -0.00016 3.13525 D35 -3.13067 -0.00002 -0.00270 0.00004 -0.00266 -3.13333 D36 0.01014 -0.00003 -0.00192 0.00055 -0.00136 0.00877 D37 0.00571 -0.00002 -0.00010 0.00039 0.00030 0.00601 D38 -3.13933 -0.00002 -0.00054 0.00089 0.00035 -3.13898 D39 -3.13509 -0.00001 -0.00089 -0.00012 -0.00100 -3.13609 D40 0.00306 -0.00001 -0.00133 0.00038 -0.00095 0.00210 D41 -0.00083 -0.00000 0.00052 0.00035 0.00086 0.00003 D42 3.13267 0.00001 -0.00018 0.00042 0.00024 3.13290 D43 -3.13898 -0.00000 0.00096 -0.00015 0.00081 -3.13817 D44 -0.00548 0.00001 0.00026 -0.00008 0.00018 -0.00530 D45 -0.00439 0.00002 -0.00089 0.00003 -0.00086 -0.00526 D46 3.12417 0.00001 -0.00162 0.00068 -0.00094 3.12322 D47 -3.13793 0.00001 -0.00019 -0.00005 -0.00024 -3.13817 D48 -0.00937 0.00001 -0.00093 0.00061 -0.00032 -0.00969 D49 3.09745 -0.00001 0.01308 0.00140 0.01451 3.11196 D50 -0.03831 0.00001 0.01481 0.00112 0.01596 -0.02235 D51 -0.00107 -0.00010 0.00321 -0.00192 0.00128 0.00022 D52 -3.13683 -0.00008 0.00495 -0.00220 0.00273 -3.13409 D53 -3.09066 -0.00003 -0.01578 -0.00206 -0.01782 -3.10848 D54 0.05188 -0.00001 -0.01985 -0.00145 -0.02129 0.03059 D55 0.00869 0.00013 -0.00600 0.00112 -0.00488 0.00381 D56 -3.13196 0.00014 -0.01007 0.00173 -0.00834 -3.14031 D57 -0.00502 0.00003 0.00082 0.00150 0.00233 -0.00269 D58 3.13924 0.00002 0.00227 0.00100 0.00327 -3.14068 D59 3.13075 -0.00000 -0.00090 0.00178 0.00089 3.13164 D60 -0.00817 -0.00001 0.00054 0.00128 0.00183 -0.00634 D61 0.00353 0.00003 -0.00212 -0.00025 -0.00238 0.00115 D62 -3.13896 -0.00001 0.00057 -0.00079 -0.00022 -3.13918 D63 -3.14075 0.00004 -0.00357 0.00025 -0.00332 3.13912 D64 -0.00005 -0.00001 -0.00088 -0.00029 -0.00116 -0.00121 D65 0.00408 -0.00001 -0.00066 -0.00054 -0.00121 0.00287 D66 -3.14149 -0.00007 0.00223 -0.00051 0.00172 -3.13977 D67 -3.13662 0.00004 -0.00336 -0.00001 -0.00337 -3.13999 D68 0.00100 -0.00003 -0.00047 0.00003 -0.00044 0.00057 D69 -0.01024 -0.00007 0.00477 0.00010 0.00487 -0.00538 D70 3.13041 -0.00009 0.00881 -0.00051 0.00832 3.13873 D71 3.13530 -0.00001 0.00189 0.00007 0.00195 3.13725 D72 -0.00723 -0.00002 0.00594 -0.00054 0.00540 -0.00183 D73 -3.13470 0.00004 0.00290 0.00053 0.00348 -3.13122 D74 -0.01597 0.00012 0.00617 -0.00028 0.00593 -0.01004 D75 -0.01862 -0.00005 -0.00047 -0.00029 -0.00077 -0.01939 D76 3.10011 0.00002 0.00279 -0.00110 0.00168 3.10179 D77 3.12785 -0.00001 -0.00323 -0.00054 -0.00375 3.12411 D78 -0.00366 -0.00001 -0.00264 -0.00118 -0.00380 -0.00746 D79 0.01377 0.00006 0.00060 0.00033 0.00094 0.01471 D80 -3.11774 0.00007 0.00120 -0.00031 0.00089 -3.11685 D81 0.01114 0.00001 0.00018 0.00000 0.00019 0.01133 D82 -3.13987 0.00002 0.00012 -0.00007 0.00005 -3.13982 D83 -3.10720 -0.00007 -0.00319 0.00083 -0.00234 -3.10955 D84 0.02497 -0.00006 -0.00325 0.00076 -0.00248 0.02249 D85 0.00146 0.00002 -0.00001 0.00025 0.00024 0.00170 D86 3.13276 0.00001 0.00005 0.00023 0.00028 3.13304 D87 -3.13070 0.00001 0.00006 0.00032 0.00038 -3.13032 D88 0.00060 0.00000 0.00011 0.00031 0.00042 0.00102 D89 -0.00624 -0.00000 0.00014 -0.00021 -0.00007 -0.00631 D90 3.12918 -0.00001 0.00049 0.00005 0.00055 3.12973 D91 -3.13755 0.00000 0.00009 -0.00020 -0.00011 -3.13766 D92 -0.00213 -0.00001 0.00044 0.00007 0.00051 -0.00162 D93 -0.00148 -0.00004 -0.00046 -0.00008 -0.00053 -0.00201 D94 3.13010 -0.00004 -0.00104 0.00055 -0.00048 3.12962 D95 -3.13692 -0.00003 -0.00081 -0.00034 -0.00115 -3.13807 D96 -0.00534 -0.00003 -0.00139 0.00029 -0.00110 -0.00644 Item Value Threshold Converged? Maximum Force 0.001333 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.609180 0.001800 NO RMS Displacement 0.111735 0.001200 NO Predicted change in Energy=-1.943099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.179345 -0.005740 -0.119419 2 6 0 0.097758 -0.178074 1.708716 3 6 0 1.263859 -0.583590 2.378079 4 6 0 1.268318 -0.721107 3.766055 5 6 0 0.113440 -0.448134 4.502037 6 6 0 -1.049447 -0.043658 3.844422 7 6 0 -1.060060 0.088206 2.454829 8 1 0 -1.974706 0.386715 1.953447 9 1 0 -1.953521 0.162338 4.411355 10 1 0 0.118462 -0.553212 5.583922 11 1 0 2.174928 -1.041304 4.272791 12 1 0 2.151713 -0.799480 1.791568 13 6 0 0.743457 1.691312 -0.537645 14 6 0 0.967260 2.652068 0.457871 15 6 0 1.430004 3.925955 0.120638 16 6 0 1.676806 4.251966 -1.212935 17 6 0 1.458070 3.299574 -2.211260 18 6 0 0.991633 2.028871 -1.877647 19 1 0 0.822937 1.298032 -2.663111 20 1 0 1.649997 3.546567 -3.252058 21 1 0 2.039006 5.242596 -1.474659 22 1 0 1.600051 4.660944 0.902989 23 1 0 0.787104 2.405503 1.500032 24 6 0 -1.621681 0.031680 -0.638580 25 6 0 -2.164975 -1.166900 -1.119447 26 6 0 -3.494062 -1.229880 -1.540232 27 6 0 -4.294198 -0.086363 -1.497199 28 6 0 -3.760047 1.118386 -1.034452 29 6 0 -2.431550 1.178049 -0.608694 30 1 0 -2.024374 2.123948 -0.261340 31 1 0 -4.376340 2.013700 -1.009668 32 1 0 -5.327411 -0.130688 -1.831793 33 1 0 -3.902324 -2.167279 -1.909450 34 1 0 -1.527221 -2.046621 -1.178127 35 6 0 1.261215 -1.142465 -0.726977 36 1 0 1.193284 -2.158618 -0.349309 37 1 0 1.625516 -1.020211 -1.742251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.838051 0.000000 3 C 2.783446 1.404379 0.000000 4 C 4.098112 2.428526 1.394779 0.000000 5 C 4.643050 2.806389 2.419300 1.396398 0.000000 6 C 4.150109 2.428042 2.791607 2.416011 1.395838 7 C 2.858619 1.402902 2.420290 2.792069 2.419881 8 H 3.015084 2.161941 3.407360 3.876857 3.398916 9 H 5.010517 3.409969 3.878422 3.402519 2.157134 10 H 5.729881 3.893377 3.404452 2.157545 1.086988 11 H 4.934192 3.410906 2.151623 1.086853 2.157346 12 H 2.858693 2.147496 1.085766 2.164516 3.409494 13 C 1.836606 2.992937 3.734627 4.961560 5.511130 14 C 2.831611 3.214086 3.774209 4.734240 5.166773 15 C 4.132796 4.597818 5.045755 5.908502 6.329507 16 C 4.643945 5.536667 6.037259 7.049018 7.562801 17 C 4.115342 5.413935 6.014874 7.206259 7.805236 18 C 2.809060 4.304837 5.001026 6.284131 6.899793 19 H 2.929915 4.670936 5.398935 6.753478 7.408902 20 H 4.959348 6.394660 6.993264 8.222690 8.856898 21 H 5.730624 6.579208 7.027722 7.976515 8.474261 22 H 4.984142 5.130515 5.458393 6.105217 6.423850 23 H 2.967505 2.682092 3.151656 3.891287 4.196320 24 C 1.874733 2.917236 4.219612 5.321616 5.446724 25 C 2.800747 3.754496 4.932528 5.987851 6.108099 26 C 4.124457 4.956120 6.197472 7.148132 7.080551 27 C 4.681599 5.438344 6.793895 7.684161 7.453119 28 C 4.197589 4.907997 6.307275 7.191179 6.936180 29 C 2.908181 3.688747 5.067566 6.036078 5.936414 30 H 3.067914 3.699172 5.010965 5.929255 5.820276 31 H 5.062109 5.675477 7.073513 7.883455 7.523140 32 H 5.768206 6.478419 7.834091 8.671110 8.355898 33 H 4.953432 5.748802 6.897856 7.812702 7.758156 34 H 2.863289 3.803405 4.751546 5.832406 6.124638 35 C 1.682769 2.866405 3.154951 4.512752 5.398339 36 H 2.390774 3.059117 3.150292 4.359850 5.256175 37 H 2.398780 3.866835 4.159153 5.527973 6.450177 6 7 8 9 10 6 C 0.000000 7 C 1.395876 0.000000 8 H 2.148746 1.084927 0.000000 9 H 1.086829 2.152153 2.468219 0.000000 10 H 2.156274 3.404638 4.294783 2.485968 0.000000 11 H 3.402263 3.878909 4.963673 4.302563 2.487238 12 H 3.877229 3.397557 4.296579 4.964003 4.310071 13 C 5.042533 3.844154 3.911001 5.839868 6.549969 14 C 4.775225 3.830307 4.002966 5.509968 6.104972 15 C 5.980976 5.135872 5.241895 6.635006 7.185441 16 C 7.173681 6.187069 6.188674 7.844550 8.468497 17 C 7.357726 6.198891 6.132983 8.083331 8.797919 18 C 6.418992 5.171651 5.115968 7.190927 7.943840 19 H 6.903183 5.585934 5.474478 7.684178 8.481565 20 H 8.398616 7.202307 7.086637 9.119554 9.860443 21 H 8.110218 7.184206 7.172264 8.740392 9.332923 22 H 6.148590 5.513106 5.670219 6.721158 7.161960 23 H 3.855836 3.113441 3.450896 4.584606 5.087164 24 C 4.520004 3.144485 2.639940 5.062512 6.487660 25 C 5.210189 3.946083 3.448565 5.692219 7.108154 26 C 6.031398 4.860270 4.138552 6.303406 8.016344 27 C 6.250052 5.109662 4.184592 6.360160 8.356542 28 C 5.700974 4.530593 3.556730 5.816732 7.851111 29 C 4.820064 3.529010 2.720199 5.144033 6.917248 30 H 4.744078 3.528699 2.815267 5.068236 6.776874 31 H 6.234030 5.167976 4.146683 6.219734 8.382584 32 H 7.108303 6.052547 5.082950 7.102528 9.210260 33 H 6.764297 5.675615 5.016032 7.012669 8.655782 34 H 5.428271 4.239586 3.991005 6.025242 7.117854 35 C 5.238723 4.126349 4.471493 6.199959 6.440540 36 H 5.204832 4.241340 4.670927 6.160612 6.239856 37 H 6.270566 5.104545 5.347824 7.216287 7.494139 11 12 13 14 15 11 H 0.000000 12 H 2.493088 0.000000 13 C 5.714595 3.689507 0.000000 14 C 5.445463 3.885211 1.401497 0.000000 15 C 6.516821 5.063853 2.428644 1.396655 0.000000 16 C 7.639373 5.896582 2.807865 2.419653 1.394851 17 C 7.835817 5.771136 2.428614 2.790058 2.414723 18 C 6.975245 4.775824 1.403974 2.417357 2.790025 19 H 7.443595 5.099938 2.163005 3.405110 3.876050 20 H 8.828786 6.676676 3.410546 3.876834 3.401090 21 H 8.516986 6.869325 3.894619 3.405018 2.156246 22 H 6.648435 5.559689 3.409970 2.152704 1.086829 23 H 4.636240 3.495578 2.159653 1.085979 2.151238 24 C 6.299770 4.564532 2.891098 3.843339 5.005454 25 C 6.922915 5.219463 4.119083 5.184915 6.356009 26 C 8.121837 6.569696 5.243578 6.242222 7.320351 27 C 8.720911 7.271471 5.427600 6.245338 7.175136 28 C 8.249546 6.827408 4.566903 5.189088 6.012761 29 C 7.069233 5.538788 3.217010 3.855152 4.795259 30 H 6.943436 5.495504 2.815032 3.121866 3.914826 31 H 8.953018 7.640443 5.151607 5.578104 6.216746 32 H 9.714950 8.337465 6.469153 7.253218 8.119790 33 H 8.741906 7.226325 6.193049 7.248667 8.347603 34 H 6.665514 4.889683 4.420219 5.565663 6.789966 35 C 5.083579 2.693268 2.886904 3.986071 5.141578 36 H 4.855494 2.710940 3.880692 4.883168 6.107284 37 H 6.040118 3.579592 3.095393 4.331221 5.288964 16 17 18 19 20 16 C 0.000000 17 C 1.396979 0.000000 18 C 2.419392 1.394111 0.000000 19 H 3.399680 2.147960 1.086065 0.000000 20 H 2.157854 1.086786 2.150779 2.467143 0.000000 21 H 1.086755 2.157639 3.404030 4.295443 2.487367 22 H 2.156452 3.401769 3.876844 4.962877 4.302179 23 H 3.400174 3.875984 3.404762 4.308078 4.962759 24 C 5.387088 4.757869 3.514751 3.417387 5.467045 25 C 6.643201 5.853879 4.555435 4.169701 6.427971 26 C 7.542919 6.744615 5.554707 5.127151 7.225382 27 C 7.386121 6.712900 5.706046 5.427796 7.184091 28 C 6.277782 5.776780 4.911051 4.867087 6.331068 29 C 5.166494 4.711499 3.748643 3.850546 5.408908 30 H 4.374097 4.160733 3.423125 3.815471 4.946640 31 H 6.456913 6.094065 5.437715 5.502593 6.610199 32 H 8.285511 7.612715 6.678032 6.368603 8.013962 33 H 8.533377 7.662335 6.446666 5.908001 8.079536 34 H 7.066767 6.209760 4.841858 4.349152 6.758673 35 C 5.432196 4.687596 3.384389 3.145907 5.339870 36 H 6.486542 5.773112 4.462235 4.176034 6.417450 37 H 5.298930 4.348396 3.117217 2.620375 4.809946 21 22 23 24 25 21 H 0.000000 22 H 2.486806 0.000000 23 H 4.297109 2.470701 0.000000 24 C 6.422874 5.846886 4.001368 0.000000 25 C 7.673413 7.226993 5.323392 1.401069 0.000000 26 C 8.515403 8.162176 6.386517 2.431115 1.395528 27 C 8.276943 7.939773 6.404094 2.809538 2.417405 28 C 7.129649 6.710740 5.362542 2.431101 2.788191 29 C 6.103795 5.538009 4.038948 1.403902 2.414687 30 H 5.263949 4.574764 3.329582 2.163806 3.403792 31 H 7.197128 6.810536 5.754412 3.413833 3.875358 32 H 9.124901 8.855986 7.410845 3.896480 3.403259 33 H 9.507612 9.209266 7.384148 3.413483 2.154819 34 H 8.120258 7.687802 5.687710 2.149271 1.088155 35 C 6.475569 6.037480 4.215735 3.114084 3.448682 36 H 7.533898 6.945512 4.941279 3.578423 3.585320 37 H 6.282144 6.266855 4.790704 3.587318 3.844115 26 27 28 29 30 26 C 0.000000 27 C 1.396317 0.000000 28 C 2.416799 1.396736 0.000000 29 C 2.791920 2.420255 1.396329 0.000000 30 H 3.878622 3.400724 2.149748 1.086818 0.000000 31 H 3.403046 2.157475 1.087206 2.154368 2.470606 32 H 2.157406 1.086944 2.156982 3.405110 4.296482 33 H 1.087068 2.157250 3.403155 3.878964 4.965642 34 H 2.160242 3.405962 3.876006 3.397140 4.298989 35 C 4.825110 5.707119 5.515347 4.362945 4.656326 36 H 4.924638 5.976985 5.978600 4.933563 5.357372 37 H 5.127850 5.997927 5.837710 4.751534 5.039894 31 32 33 34 35 31 H 0.000000 32 H 2.485724 0.000000 33 H 4.302892 2.486887 0.000000 34 H 4.963069 4.305754 2.488072 0.000000 35 C 6.467095 6.756797 5.395426 2.965874 0.000000 36 H 6.990351 6.987826 5.329103 2.846161 1.086192 37 H 6.764877 7.010168 5.648073 3.363258 1.085561 36 37 36 H 0.000000 37 H 1.850157 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.036760 0.041313 0.971921 2 6 0 -1.722657 -0.005958 0.241203 3 6 0 -2.723315 0.760705 0.860228 4 6 0 -4.019679 0.775379 0.345802 5 6 0 -4.330332 0.032884 -0.795304 6 6 0 -3.341254 -0.730983 -1.417071 7 6 0 -2.044420 -0.754025 -0.901163 8 1 0 -1.288456 -1.365002 -1.383130 9 1 0 -3.579264 -1.317214 -2.300746 10 1 0 -5.340288 0.046794 -1.196973 11 1 0 -4.787394 1.367750 0.836678 12 1 0 -2.468386 1.326749 1.751010 13 6 0 0.895444 1.444288 0.239952 14 6 0 0.341369 2.239741 -0.772199 15 6 0 1.053827 3.323553 -1.290273 16 6 0 2.324591 3.625644 -0.800877 17 6 0 2.883456 2.838930 0.209222 18 6 0 2.176265 1.753676 0.724636 19 1 0 2.622618 1.148034 1.507901 20 1 0 3.872418 3.069887 0.596155 21 1 0 2.877675 4.470423 -1.202728 22 1 0 0.611628 3.932469 -2.074416 23 1 0 -0.651073 2.018754 -1.153739 24 6 0 0.814463 -1.445528 0.210773 25 6 0 0.879928 -2.605073 0.994460 26 6 0 1.505736 -3.756408 0.514574 27 6 0 2.087434 -3.756525 -0.754807 28 6 0 2.042510 -2.602115 -1.539786 29 6 0 1.411059 -1.452835 -1.060038 30 1 0 1.392585 -0.557485 -1.675815 31 1 0 2.503810 -2.594452 -2.524246 32 1 0 2.582460 -4.649395 -1.127875 33 1 0 1.547360 -4.649208 1.133358 34 1 0 0.450694 -2.588454 1.994242 35 6 0 -0.169343 0.239607 2.637698 36 1 0 -0.897044 -0.371302 3.164058 37 1 0 0.711565 0.542199 3.195267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3291952 0.3163254 0.2044348 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.5557875479 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.79D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998827 0.001236 0.004132 0.048223 Ang= 5.55 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.54996675 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0080 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 15 0.000102389 0.000137066 -0.000106570 2 6 0.000010097 -0.000001376 -0.000074762 3 6 0.000084864 -0.000157299 -0.000016576 4 6 0.000024360 0.000006958 0.000030339 5 6 0.000020088 -0.000015008 -0.000008184 6 6 -0.000060787 -0.000008866 -0.000081566 7 6 -0.000021987 0.000046837 -0.000013018 8 1 -0.000044033 0.000113704 -0.000138861 9 1 0.000004378 -0.000000272 -0.000007161 10 1 -0.000004165 0.000003610 0.000004580 11 1 0.000001458 -0.000000447 -0.000006077 12 1 -0.000000274 0.000100796 -0.000027087 13 6 0.000131976 -0.000240218 0.001029775 14 6 -0.000122992 0.000092952 0.000234615 15 6 0.000057517 0.000072892 -0.000303206 16 6 0.000056974 0.000118393 0.000212065 17 6 0.000063634 -0.000345927 -0.000035782 18 6 -0.000471273 0.000187768 -0.000102945 19 1 -0.000159030 -0.000203221 -0.000317944 20 1 -0.000037742 -0.000004318 -0.000007523 21 1 -0.000030912 0.000003630 -0.000023325 22 1 -0.000011899 0.000010820 -0.000000178 23 1 0.000031482 0.000111120 -0.000234903 24 6 -0.000267793 -0.000431638 -0.000175080 25 6 -0.000044748 0.000017439 0.000010739 26 6 -0.000050152 0.000022862 0.000025611 27 6 0.000045009 -0.000087399 -0.000018982 28 6 0.000075698 0.000086242 0.000095754 29 6 0.000327363 0.000016841 -0.000071391 30 1 0.000239795 0.000146242 0.000117584 31 1 -0.000008988 -0.000005563 -0.000013861 32 1 -0.000000531 0.000012856 -0.000009911 33 1 -0.000010550 -0.000009324 -0.000006130 34 1 0.000048368 0.000025318 -0.000034093 35 6 0.000020707 -0.000007513 0.000257712 36 1 -0.000189595 -0.000067014 -0.000218376 37 1 0.000191292 0.000251057 0.000034715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029775 RMS 0.000162804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001377951 RMS 0.000216908 Search for a local minimum. Step number 23 out of a maximum of 208 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 16 17 18 19 21 22 23 DE= 1.98D-04 DEPred=-1.94D-04 R=-1.02D+00 Trust test=-1.02D+00 RLast= 4.40D-01 DXMaxT set to 5.05D-01 ITU= -1 1 -1 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00001 0.00540 0.00708 0.01396 0.01477 Eigenvalues --- 0.01531 0.01719 0.01728 0.01761 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01767 Eigenvalues --- 0.01769 0.01774 0.01789 0.01795 0.01826 Eigenvalues --- 0.01880 0.01894 0.01927 0.01975 0.02306 Eigenvalues --- 0.02539 0.03825 0.06660 0.07994 0.09244 Eigenvalues --- 0.15361 0.15725 0.15818 0.15949 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16009 0.16031 0.16043 0.16065 Eigenvalues --- 0.16102 0.16196 0.18540 0.19126 0.21929 Eigenvalues --- 0.21993 0.22001 0.22013 0.22046 0.22061 Eigenvalues --- 0.23231 0.23495 0.23565 0.23907 0.24156 Eigenvalues --- 0.24421 0.26640 0.31565 0.33771 0.34730 Eigenvalues --- 0.34804 0.34812 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34817 Eigenvalues --- 0.34832 0.34884 0.34942 0.35190 0.36043 Eigenvalues --- 0.37972 0.38297 0.38372 0.38456 0.39418 Eigenvalues --- 0.39629 0.41024 0.41583 0.41766 0.41785 Eigenvalues --- 0.41791 0.41806 0.41851 0.41961 0.42014 Eigenvalues --- 0.42159 0.42417 0.46157 0.49149 0.53284 Eigenvalue 1 is 7.20D-06 Eigenvector: D7 D9 D11 D8 D10 1 -0.40461 -0.40262 -0.39068 -0.37111 -0.36913 D12 D16 D22 D14 D15 1 -0.35718 0.12617 -0.11818 0.11538 0.11423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.31247350D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.47020 0.00000 0.00000 0.52980 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11875721 RMS(Int)= 0.00563661 Iteration 2 RMS(Cart)= 0.01001028 RMS(Int)= 0.00014713 Iteration 3 RMS(Cart)= 0.00006464 RMS(Int)= 0.00014389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47341 -0.00034 -0.00041 0.00237 0.00196 3.47537 R2 3.47068 -0.00043 -0.00306 0.00168 -0.00139 3.46930 R3 3.54273 -0.00032 0.00083 -0.00242 -0.00159 3.54114 R4 3.17997 -0.00013 -0.00808 0.00597 -0.00211 3.17787 R5 2.65389 0.00002 -0.00032 0.00049 0.00017 2.65406 R6 2.65110 -0.00009 0.00032 -0.00038 -0.00006 2.65105 R7 2.63575 0.00002 0.00057 -0.00011 0.00046 2.63621 R8 2.05180 -0.00001 0.00026 -0.00015 0.00010 2.05191 R9 2.63881 0.00008 -0.00046 0.00023 -0.00023 2.63858 R10 2.05385 -0.00000 -0.00002 0.00003 0.00001 2.05386 R11 2.63775 0.00009 0.00048 -0.00028 0.00019 2.63794 R12 2.05411 0.00000 0.00004 -0.00003 0.00001 2.05412 R13 2.63782 -0.00009 -0.00089 0.00034 -0.00055 2.63727 R14 2.05381 -0.00001 -0.00004 0.00006 0.00002 2.05383 R15 2.05021 0.00013 0.00012 -0.00018 -0.00005 2.05016 R16 2.64845 0.00009 -0.00095 0.00112 0.00017 2.64861 R17 2.65313 0.00018 0.00098 -0.00045 0.00054 2.65366 R18 2.63930 0.00019 -0.00060 0.00003 -0.00057 2.63872 R19 2.05220 -0.00026 -0.00058 -0.00025 -0.00084 2.05136 R20 2.63589 -0.00008 0.00033 0.00016 0.00049 2.63637 R21 2.05381 0.00001 -0.00001 -0.00000 -0.00001 2.05380 R22 2.63991 0.00011 -0.00023 -0.00038 -0.00062 2.63929 R23 2.05367 -0.00000 0.00002 0.00002 0.00004 2.05371 R24 2.63449 -0.00025 0.00012 0.00037 0.00050 2.63499 R25 2.05373 -0.00000 0.00003 -0.00000 0.00003 2.05375 R26 2.05236 0.00039 0.00090 0.00007 0.00096 2.05333 R27 2.64764 -0.00010 -0.00371 0.00302 -0.00070 2.64694 R28 2.65299 -0.00030 0.00153 -0.00165 -0.00012 2.65287 R29 2.63717 0.00002 0.00196 -0.00163 0.00033 2.63750 R30 2.05632 0.00001 0.00033 -0.00035 -0.00002 2.05630 R31 2.63866 0.00005 -0.00148 0.00139 -0.00009 2.63857 R32 2.05426 0.00001 0.00002 0.00002 0.00004 2.05430 R33 2.63945 0.00014 0.00220 -0.00191 0.00030 2.63975 R34 2.05403 0.00000 0.00009 -0.00009 -0.00000 2.05403 R35 2.63868 -0.00009 -0.00193 0.00166 -0.00027 2.63841 R36 2.05452 -0.00000 0.00003 -0.00004 -0.00001 2.05451 R37 2.05379 0.00025 0.00156 -0.00064 0.00092 2.05471 R38 2.05261 -0.00000 -0.00094 0.00054 -0.00040 2.05220 R39 2.05141 0.00006 -0.00049 0.00020 -0.00029 2.05113 A1 1.90367 0.00029 0.00718 -0.00063 0.00662 1.91029 A2 1.80767 -0.00007 -0.00273 0.00023 -0.00257 1.80510 A3 1.90107 0.00000 0.00902 -0.00434 0.00474 1.90580 A4 1.78602 -0.00053 -0.00905 0.00742 -0.00163 1.78439 A5 1.92250 0.00003 0.00023 -0.00790 -0.00752 1.91498 A6 2.13073 0.00029 -0.00438 0.00567 0.00130 2.13204 A7 2.05361 0.00026 -0.00031 -0.00045 -0.00075 2.05286 A8 2.15053 -0.00046 -0.00039 0.00159 0.00120 2.15174 A9 2.07899 0.00019 0.00071 -0.00117 -0.00045 2.07853 A10 2.10067 -0.00012 -0.00008 0.00049 0.00041 2.10108 A11 2.07023 0.00002 0.00048 -0.00132 -0.00084 2.06939 A12 2.11219 0.00011 -0.00044 0.00090 0.00046 2.11265 A13 2.09736 -0.00003 -0.00074 0.00042 -0.00032 2.09704 A14 2.08941 0.00001 0.00060 -0.00043 0.00018 2.08959 A15 2.09641 0.00002 0.00013 0.00001 0.00014 2.09655 A16 2.09134 0.00005 0.00066 -0.00077 -0.00011 2.09123 A17 2.09655 -0.00002 -0.00035 0.00059 0.00024 2.09679 A18 2.09529 -0.00003 -0.00031 0.00018 -0.00013 2.09516 A19 2.09753 -0.00003 0.00011 0.00019 0.00031 2.09784 A20 2.09692 0.00002 -0.00099 0.00084 -0.00014 2.09677 A21 2.08870 0.00001 0.00088 -0.00105 -0.00017 2.08854 A22 2.10045 -0.00006 -0.00065 0.00082 0.00017 2.10062 A23 2.09695 -0.00007 -0.00125 0.00117 -0.00007 2.09688 A24 2.08571 0.00013 0.00190 -0.00201 -0.00011 2.08560 A25 2.11850 0.00133 0.00497 -0.00308 0.00189 2.12039 A26 2.08725 -0.00138 -0.00658 0.00372 -0.00287 2.08438 A27 2.07706 0.00005 0.00120 -0.00076 0.00045 2.07750 A28 2.10210 -0.00020 -0.00112 0.00031 -0.00080 2.10130 A29 2.09385 0.00015 -0.00047 0.00031 -0.00017 2.09368 A30 2.08721 0.00005 0.00159 -0.00060 0.00099 2.08820 A31 2.09746 0.00011 0.00049 0.00009 0.00058 2.09804 A32 2.08846 -0.00005 -0.00010 0.00007 -0.00003 2.08843 A33 2.09726 -0.00006 -0.00039 -0.00016 -0.00054 2.09671 A34 2.09000 -0.00001 0.00063 -0.00036 0.00027 2.09027 A35 2.09702 0.00002 -0.00031 0.00018 -0.00012 2.09690 A36 2.09616 -0.00002 -0.00033 0.00017 -0.00015 2.09601 A37 2.09760 0.00000 -0.00088 0.00036 -0.00051 2.09709 A38 2.09647 0.00002 0.00008 0.00026 0.00035 2.09682 A39 2.08911 -0.00002 0.00076 -0.00061 0.00015 2.08926 A40 2.10213 0.00004 -0.00042 0.00036 -0.00005 2.10208 A41 2.09557 0.00002 -0.00048 0.00054 0.00006 2.09563 A42 2.08548 -0.00006 0.00090 -0.00091 -0.00001 2.08547 A43 2.03812 0.00084 0.01004 -0.00548 0.00459 2.04271 A44 2.17074 -0.00120 -0.01382 0.00826 -0.00554 2.16520 A45 2.07391 0.00035 0.00349 -0.00243 0.00106 2.07498 A46 2.10761 -0.00020 -0.00198 0.00113 -0.00085 2.10676 A47 2.07470 0.00006 -0.00176 0.00139 -0.00037 2.07434 A48 2.10069 0.00014 0.00368 -0.00244 0.00125 2.10194 A49 2.09382 -0.00005 -0.00049 0.00053 0.00004 2.09386 A50 2.09325 0.00003 0.00024 -0.00006 0.00018 2.09343 A51 2.09608 0.00002 0.00025 -0.00047 -0.00022 2.09586 A52 2.09145 0.00007 0.00168 -0.00115 0.00054 2.09199 A53 2.09650 -0.00003 0.00010 -0.00024 -0.00015 2.09635 A54 2.09519 -0.00005 -0.00178 0.00139 -0.00039 2.09480 A55 2.09639 -0.00007 -0.00121 0.00058 -0.00063 2.09576 A56 2.09564 0.00002 -0.00170 0.00167 -0.00003 2.09561 A57 2.09115 0.00005 0.00290 -0.00225 0.00065 2.09180 A58 2.10304 -0.00010 -0.00151 0.00138 -0.00014 2.10290 A59 2.09597 -0.00012 -0.00245 0.00155 -0.00089 2.09508 A60 2.08414 0.00022 0.00398 -0.00296 0.00102 2.08516 A61 2.05580 0.00006 0.01790 -0.00895 0.01003 2.06582 A62 2.06843 -0.00015 0.00117 -0.00639 -0.00414 2.06429 A63 2.03928 0.00006 0.00778 -0.00016 0.00884 2.04812 D1 -1.53328 -0.00028 0.01399 -0.03045 -0.01643 -1.54971 D2 1.59637 -0.00028 0.01606 -0.03244 -0.01634 1.58003 D3 2.85767 0.00024 0.02275 -0.03863 -0.01589 2.84178 D4 -0.29586 0.00024 0.02482 -0.04062 -0.01581 -0.31167 D5 0.56557 -0.00007 0.02434 -0.04304 -0.01873 0.54684 D6 -2.58796 -0.00007 0.02641 -0.04503 -0.01864 -2.60661 D7 -0.06259 0.00022 0.24465 -0.04577 0.19887 0.13628 D8 3.04899 0.00039 0.23291 -0.05033 0.18255 -3.05165 D9 1.84423 0.00001 0.24004 -0.04245 0.19761 2.04184 D10 -1.32738 0.00019 0.22829 -0.04701 0.18129 -1.14609 D11 -2.14820 0.00002 0.22883 -0.03529 0.19355 -1.95465 D12 0.96337 0.00020 0.21708 -0.03985 0.17724 1.14061 D13 -1.73075 -0.00001 -0.03530 0.00350 -0.03183 -1.76259 D14 1.44243 0.00003 -0.02672 -0.00980 -0.03651 1.40592 D15 2.57355 -0.00011 -0.03897 0.00145 -0.03755 2.53600 D16 -0.53645 -0.00007 -0.03038 -0.01185 -0.04223 -0.57868 D17 0.41652 0.00013 -0.02848 0.00170 -0.02676 0.38976 D18 -2.69348 0.00017 -0.01989 -0.01160 -0.03144 -2.72492 D19 0.79255 0.00011 -0.01040 0.02176 0.01155 0.80410 D20 -2.87046 0.00009 0.05431 -0.00937 0.04480 -2.82566 D21 2.87975 0.00048 0.00431 0.01355 0.01802 2.89777 D22 -0.78327 0.00046 0.06903 -0.01757 0.05127 -0.73200 D23 -1.31074 -0.00002 -0.01153 0.02112 0.00975 -1.30100 D24 1.30943 -0.00004 0.05318 -0.01001 0.04300 1.35243 D25 3.13179 0.00002 -0.00035 -0.00120 -0.00155 3.13024 D26 -0.02456 0.00005 -0.00332 0.00429 0.00097 -0.02359 D27 0.00163 0.00002 -0.00233 0.00068 -0.00165 -0.00001 D28 3.12847 0.00006 -0.00530 0.00618 0.00088 3.12935 D29 -3.12508 -0.00003 -0.00320 0.00349 0.00029 -3.12479 D30 0.02971 -0.00005 -0.00360 0.00463 0.00103 0.03074 D31 0.00440 -0.00003 -0.00110 0.00148 0.00038 0.00478 D32 -3.12399 -0.00005 -0.00150 0.00262 0.00112 -3.12287 D33 -0.00685 0.00000 0.00369 -0.00190 0.00179 -0.00506 D34 3.13525 0.00001 0.00062 0.00086 0.00148 3.13673 D35 -3.13333 -0.00003 0.00673 -0.00751 -0.00078 -3.13411 D36 0.00877 -0.00003 0.00365 -0.00475 -0.00109 0.00768 D37 0.00601 -0.00002 -0.00160 0.00095 -0.00065 0.00536 D38 -3.13898 -0.00000 -0.00157 0.00042 -0.00115 -3.14013 D39 -3.13609 -0.00002 0.00148 -0.00182 -0.00034 -3.13643 D40 0.00210 -0.00000 0.00152 -0.00236 -0.00084 0.00126 D41 0.00003 0.00001 -0.00183 0.00120 -0.00062 -0.00059 D42 3.13290 0.00002 -0.00010 -0.00049 -0.00058 3.13232 D43 -3.13817 -0.00001 -0.00186 0.00174 -0.00012 -3.13829 D44 -0.00530 0.00000 -0.00013 0.00005 -0.00008 -0.00538 D45 -0.00526 0.00002 0.00318 -0.00243 0.00075 -0.00450 D46 3.12322 0.00003 0.00356 -0.00354 0.00001 3.12324 D47 -3.13817 0.00001 0.00147 -0.00076 0.00071 -3.13746 D48 -0.00969 0.00002 0.00184 -0.00187 -0.00002 -0.00971 D49 3.11196 0.00004 -0.01585 -0.00299 -0.01879 3.09317 D50 -0.02235 0.00005 -0.01492 -0.00722 -0.02209 -0.04444 D51 0.00022 -0.00011 -0.00395 0.00147 -0.00248 -0.00226 D52 -3.13409 -0.00010 -0.00302 -0.00276 -0.00578 -3.13988 D53 -3.10848 -0.00005 0.02052 0.00314 0.02370 -3.08478 D54 0.03059 -0.00005 0.02432 -0.00140 0.02295 0.05354 D55 0.00381 0.00014 0.00918 -0.00135 0.00782 0.01163 D56 -3.14031 0.00015 0.01298 -0.00589 0.00707 -3.13324 D57 -0.00269 0.00002 -0.00179 -0.00123 -0.00300 -0.00569 D58 -3.14068 0.00001 -0.00358 0.00016 -0.00343 3.13908 D59 3.13164 0.00001 -0.00272 0.00299 0.00029 3.13193 D60 -0.00634 -0.00000 -0.00452 0.00437 -0.00014 -0.00648 D61 0.00115 0.00004 0.00237 0.00083 0.00319 0.00435 D62 -3.13918 -0.00002 -0.00092 0.00263 0.00171 -3.13747 D63 3.13912 0.00005 0.00417 -0.00056 0.00362 -3.14044 D64 -0.00121 -0.00001 0.00089 0.00124 0.00214 0.00092 D65 0.00287 -0.00001 0.00285 -0.00071 0.00214 0.00500 D66 -3.13977 -0.00008 -0.00283 0.00122 -0.00161 -3.14138 D67 -3.13999 0.00005 0.00614 -0.00251 0.00362 -3.13636 D68 0.00057 -0.00002 0.00045 -0.00058 -0.00012 0.00044 D69 -0.00538 -0.00009 -0.00867 0.00098 -0.00770 -0.01307 D70 3.13873 -0.00009 -0.01245 0.00549 -0.00695 3.13178 D71 3.13725 -0.00002 -0.00301 -0.00095 -0.00397 3.13329 D72 -0.00183 -0.00002 -0.00679 0.00357 -0.00322 -0.00505 D73 -3.13122 0.00003 0.00701 -0.01019 -0.00331 -3.13453 D74 -0.01004 0.00001 0.00430 -0.00565 -0.00146 -0.01150 D75 -0.01939 -0.00003 -0.00159 0.00255 0.00099 -0.01840 D76 3.10179 -0.00005 -0.00429 0.00709 0.00284 3.10462 D77 3.12411 0.00000 -0.00868 0.01358 0.00480 3.12890 D78 -0.00746 -0.00001 -0.01117 0.01685 0.00559 -0.00186 D79 0.01471 0.00003 -0.00009 0.00008 -0.00002 0.01469 D80 -3.11685 0.00001 -0.00258 0.00334 0.00077 -3.11608 D81 0.01133 0.00001 0.00224 -0.00314 -0.00092 0.01041 D82 -3.13982 -0.00000 0.00222 -0.00316 -0.00093 -3.14075 D83 -3.10955 0.00004 0.00507 -0.00779 -0.00277 -3.11232 D84 0.02249 0.00002 0.00505 -0.00781 -0.00279 0.01970 D85 0.00170 -0.00000 -0.00125 0.00109 -0.00015 0.00155 D86 3.13304 -0.00001 -0.00137 0.00139 0.00003 3.13307 D87 -3.13032 0.00001 -0.00123 0.00111 -0.00013 -3.13045 D88 0.00102 0.00000 -0.00135 0.00140 0.00005 0.00106 D89 -0.00631 0.00000 -0.00043 0.00152 0.00110 -0.00521 D90 3.12973 -0.00001 -0.00135 0.00137 0.00001 3.12974 D91 -3.13766 0.00001 -0.00032 0.00123 0.00093 -3.13673 D92 -0.00162 0.00000 -0.00124 0.00108 -0.00017 -0.00179 D93 -0.00201 -0.00001 0.00112 -0.00212 -0.00101 -0.00303 D94 3.12962 0.00000 0.00357 -0.00534 -0.00181 3.12780 D95 -3.13807 -0.00000 0.00206 -0.00199 0.00008 -3.13799 D96 -0.00644 0.00001 0.00451 -0.00520 -0.00072 -0.00716 Item Value Threshold Converged? Maximum Force 0.001378 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.685279 0.001800 NO RMS Displacement 0.121233 0.001200 NO Predicted change in Energy=-2.011813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.188565 0.000414 -0.099266 2 6 0 0.077207 -0.166118 1.728877 3 6 0 1.230913 -0.576299 2.416804 4 6 0 1.214848 -0.708406 3.805466 5 6 0 0.050681 -0.427285 4.523291 6 6 0 -1.100373 -0.019433 3.846992 7 6 0 -1.089868 0.108409 2.457315 8 1 0 -1.995661 0.409629 1.941745 9 1 0 -2.011845 0.192400 4.399772 10 1 0 0.038821 -0.528992 5.605450 11 1 0 2.112462 -1.030948 4.326537 12 1 0 2.126110 -0.797677 1.843548 13 6 0 0.741018 1.698399 -0.525963 14 6 0 1.165824 2.599493 0.459942 15 6 0 1.635834 3.865476 0.104727 16 6 0 1.692891 4.241949 -1.237413 17 6 0 1.272999 3.349513 -2.226293 18 6 0 0.792725 2.088791 -1.873873 19 1 0 0.460303 1.406499 -2.651443 20 1 0 1.315006 3.636373 -3.273709 21 1 0 2.062481 5.226116 -1.512922 22 1 0 1.960037 4.555585 0.879212 23 1 0 1.133807 2.312788 1.506442 24 6 0 -1.604144 0.017170 -0.644590 25 6 0 -2.122206 -1.175108 -1.166170 26 6 0 -3.445768 -1.246083 -1.603358 27 6 0 -4.264525 -0.117158 -1.534575 28 6 0 -3.755342 1.081610 -1.029599 29 6 0 -2.432322 1.149321 -0.588725 30 1 0 -2.042358 2.090781 -0.209498 31 1 0 -4.386609 1.965635 -0.984761 32 1 0 -5.293291 -0.167671 -1.881757 33 1 0 -3.835235 -2.178016 -2.005322 34 1 0 -1.469600 -2.042570 -1.241499 35 6 0 1.293449 -1.121119 -0.690328 36 1 0 1.235220 -2.143125 -0.327745 37 1 0 1.700196 -0.967257 -1.684812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.839088 0.000000 3 C 2.783827 1.404467 0.000000 4 C 4.099099 2.429099 1.395024 0.000000 5 C 4.644349 2.806717 2.419182 1.396277 0.000000 6 C 4.151471 2.427884 2.791135 2.415918 1.395940 7 C 2.860448 1.402873 2.420019 2.792206 2.419933 8 H 3.017288 2.161846 3.407126 3.876961 3.398870 9 H 5.011986 3.409743 3.877955 3.402381 2.157146 10 H 5.731185 3.893708 3.404524 2.157585 1.086992 11 H 4.934858 3.411455 2.151956 1.086857 2.157328 12 H 2.857544 2.147095 1.085821 2.165061 3.409636 13 C 1.835872 3.000229 3.751549 4.977801 5.521780 14 C 2.832484 3.231701 3.730845 4.705011 5.188037 15 C 4.132179 4.617460 5.023846 5.898568 6.361149 16 C 4.642090 5.553411 6.064836 7.082737 7.595018 17 C 4.112992 5.425215 6.080470 7.269952 7.830398 18 C 2.806342 4.310034 5.069972 6.344871 6.914114 19 H 2.926520 4.669807 5.496586 6.836215 7.416695 20 H 4.956426 6.404449 7.080651 8.306736 8.882851 21 H 5.728695 6.597482 7.057072 8.013881 8.511412 22 H 4.984488 5.153782 5.406667 6.068598 6.461729 23 H 2.969655 2.703859 3.030678 3.797327 4.216934 24 C 1.873890 2.914427 4.214485 5.317534 5.444536 25 C 2.803533 3.773165 4.943650 6.005906 6.136012 26 C 4.126067 4.968045 6.203359 7.160015 7.101508 27 C 4.680165 5.431681 6.784102 7.673926 7.444120 28 C 4.193914 4.884102 6.284035 7.161341 6.899069 29 C 2.903206 3.660518 5.042842 6.005157 5.897770 30 H 3.059217 3.652869 4.972432 5.879182 5.755064 31 H 5.057511 5.642150 7.041919 7.840478 7.466876 32 H 5.766826 6.471394 7.823672 8.659837 8.345662 33 H 4.956771 5.770544 6.912782 7.837624 7.796678 34 H 2.868447 3.838856 4.777646 5.870103 6.176828 35 C 1.681654 2.871206 3.155155 4.515381 5.404415 36 H 2.396340 3.078838 3.160302 4.375187 5.280131 37 H 2.394863 3.863831 4.146845 5.517764 6.446163 6 7 8 9 10 6 C 0.000000 7 C 1.395584 0.000000 8 H 2.148394 1.084899 0.000000 9 H 1.086839 2.151797 2.467660 0.000000 10 H 2.156290 3.404551 4.294514 2.485819 0.000000 11 H 3.402269 3.879052 4.963785 4.302540 2.487481 12 H 3.876809 3.397090 4.296071 4.963587 4.310553 13 C 5.046226 3.844497 3.903834 5.840303 6.561141 14 C 4.844226 3.909367 4.121436 5.604813 6.126483 15 C 6.048462 5.203814 5.339033 6.726400 7.219401 16 C 7.198116 6.203299 6.196704 7.867767 8.504269 17 C 7.339447 6.166367 6.058019 8.041287 8.826221 18 C 6.384099 5.121061 5.015339 7.128852 7.959989 19 H 6.833641 5.494313 5.303101 7.570018 8.491175 20 H 8.360823 7.146649 6.969459 9.044954 9.890317 21 H 8.139294 7.203542 7.183439 8.769172 9.374843 22 H 6.253369 5.618693 5.827991 6.870777 7.202869 23 H 3.988607 3.272335 3.688505 4.771009 5.106522 24 C 4.519893 3.145571 2.645078 5.063843 6.485416 25 C 5.245142 3.980299 3.490922 5.732536 7.137390 26 C 6.059032 4.886101 4.172763 6.337424 8.038874 27 C 6.243610 5.105341 4.184501 6.355066 8.346756 28 C 5.660591 4.495602 3.518085 5.771355 7.811119 29 C 4.776573 3.487698 2.672283 5.096822 6.876851 30 H 4.668560 3.456722 2.730623 4.984992 6.708810 31 H 6.171360 5.115240 4.086836 6.146305 8.320966 32 H 7.100781 6.047522 5.082008 7.096136 9.198925 33 H 6.810913 5.716634 5.065499 7.068865 8.697783 34 H 5.488365 4.295594 4.052537 6.092048 7.172653 35 C 5.247034 4.135166 4.482102 6.209623 6.446822 36 H 5.233879 4.269894 4.701672 6.192537 6.264151 37 H 6.272353 5.108692 5.357899 7.221233 7.490004 11 12 13 14 15 11 H 0.000000 12 H 2.493960 0.000000 13 C 5.733842 3.709913 0.000000 14 C 5.387651 3.791738 1.401585 0.000000 15 C 6.482733 5.000886 2.427898 1.396352 0.000000 16 C 7.677045 5.922654 2.807467 2.420015 1.395108 17 C 7.926709 5.872869 2.429054 2.791035 2.414854 18 C 7.065378 4.891710 1.404258 2.417998 2.789677 19 H 7.573835 5.276196 2.163717 3.406129 3.876199 20 H 8.954528 6.819458 3.411058 3.877825 3.401360 21 H 8.558775 6.896087 3.894245 3.405192 2.156422 22 H 6.566326 5.441961 3.409404 2.152407 1.086823 23 H 4.482328 3.282270 2.159265 1.085535 2.151204 24 C 6.294745 4.557368 2.887972 3.944757 5.086098 25 C 6.937076 5.220062 4.106696 5.263364 6.414478 26 C 8.130428 6.567196 5.230672 6.349209 7.407312 27 C 8.709398 7.260512 5.419318 6.391165 7.304993 28 C 8.220840 6.810152 4.566326 5.361025 6.172632 29 C 7.040485 5.521417 3.221103 4.018626 4.940472 30 H 6.898068 5.471226 2.828656 3.316531 4.096020 31 H 8.912201 7.619103 5.155043 5.772215 6.408292 32 H 9.702234 8.326003 6.460130 7.406817 8.259853 33 H 8.762609 7.228885 6.177150 7.342528 8.420730 34 H 6.697580 4.898613 4.403824 5.602599 6.808895 35 C 5.084078 2.686720 2.877825 3.896456 5.061173 36 H 4.865062 2.705259 3.878251 4.808086 6.037450 37 H 6.025806 3.558017 3.060829 4.196098 5.153824 16 17 18 19 20 16 C 0.000000 17 C 1.396652 0.000000 18 C 2.418981 1.394375 0.000000 19 H 3.399785 2.148612 1.086574 0.000000 20 H 2.157782 1.086800 2.151123 2.467807 0.000000 21 H 1.086778 2.157271 3.403729 4.295659 2.487242 22 H 2.156347 3.401586 3.876488 4.963010 4.302065 23 H 3.400438 3.876530 3.404855 4.308477 4.963321 24 C 5.391719 4.678060 3.398196 3.196816 5.341567 25 C 6.626051 5.755299 4.432911 3.942091 6.277459 26 C 7.527166 6.616216 5.399944 4.836534 7.020927 27 C 7.387891 6.569661 5.527849 5.088509 6.945844 28 C 6.301918 5.644437 4.734145 4.528531 6.105021 29 C 5.196395 4.609975 3.596545 3.562053 5.238037 30 H 4.431277 4.079640 3.287529 3.562955 4.801056 31 H 6.496596 5.957154 5.256538 5.155872 6.367029 32 H 8.286536 7.456906 6.490861 6.014505 7.750992 33 H 8.506810 7.529705 6.296105 5.631862 7.870255 34 H 7.035378 6.129129 4.752490 4.196253 6.643366 35 C 5.405678 4.727172 3.457605 3.305898 5.413692 36 H 6.465766 5.811624 4.527187 4.312760 6.487501 37 H 5.228389 4.371522 3.193537 2.847179 4.885323 21 22 23 24 25 21 H 0.000000 22 H 2.486445 0.000000 23 H 4.297264 2.471076 0.000000 24 C 6.428939 5.968465 4.170512 0.000000 25 C 7.655554 7.327287 5.468993 1.400700 0.000000 26 C 8.499315 8.309346 6.580952 2.430355 1.395704 27 C 8.281428 8.148992 6.655404 2.808513 2.417543 28 C 7.159441 6.955402 5.643676 2.430827 2.789008 29 C 6.138212 5.748938 4.296586 1.403839 2.415074 30 H 5.327189 4.824906 3.616872 2.163608 3.404060 31 H 7.245720 7.103672 6.066432 3.413846 3.876170 32 H 9.128876 9.085311 7.677249 3.895453 3.403348 33 H 9.478749 9.340615 7.562485 3.412946 2.155103 34 H 8.085980 7.732753 5.770446 2.148704 1.088145 35 C 6.446353 5.927290 4.079583 3.113494 3.449064 36 H 7.509641 6.845058 4.819718 3.581794 3.593372 37 H 6.206341 6.094549 4.611246 3.601364 3.863023 26 27 28 29 30 26 C 0.000000 27 C 1.396269 0.000000 28 C 2.417270 1.396894 0.000000 29 C 2.791866 2.419829 1.396187 0.000000 30 H 3.879055 3.401301 2.150652 1.087305 0.000000 31 H 3.403377 2.157597 1.087201 2.154635 2.472288 32 H 2.157271 1.086944 2.156888 3.404636 4.297164 33 H 1.087087 2.157088 3.403466 3.878928 4.966087 34 H 2.161151 3.406569 3.876857 3.397221 4.298566 35 C 4.827984 5.710672 5.518824 4.364240 4.655654 36 H 4.933916 5.983993 5.983078 4.935501 5.355601 37 H 5.154156 6.026868 5.864304 4.770640 5.053203 31 32 33 34 35 31 H 0.000000 32 H 2.485491 0.000000 33 H 4.302952 2.486500 0.000000 34 H 4.963926 4.306482 2.489578 0.000000 35 C 6.471306 6.761192 5.399041 2.964339 0.000000 36 H 6.994179 6.995629 5.340880 2.856766 1.085980 37 H 6.792725 7.041803 5.675356 3.376453 1.085410 36 37 36 H 0.000000 37 H 1.854858 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.046398 0.044767 0.965241 2 6 0 -1.723189 -0.129697 0.230271 3 6 0 -2.781130 0.552949 0.852591 4 6 0 -4.074259 0.471894 0.335541 5 6 0 -4.325193 -0.285361 -0.810402 6 6 0 -3.279219 -0.967189 -1.434660 7 6 0 -1.985261 -0.893148 -0.917122 8 1 0 -1.184077 -1.441395 -1.401410 9 1 0 -3.470279 -1.565105 -2.321910 10 1 0 -5.332635 -0.347254 -1.213864 11 1 0 -4.885817 1.000853 0.828322 12 1 0 -2.570840 1.131956 1.746760 13 6 0 0.794709 1.501734 0.230250 14 6 0 0.115602 2.389876 -0.615007 15 6 0 0.761302 3.522367 -1.115342 16 6 0 2.088083 3.783141 -0.771867 17 6 0 2.771664 2.904101 0.071129 18 6 0 2.132949 1.766530 0.563324 19 1 0 2.677875 1.085183 1.210986 20 1 0 3.805294 3.101431 0.342800 21 1 0 2.588404 4.666905 -1.158814 22 1 0 0.224000 4.201800 -1.771743 23 1 0 -0.919693 2.200625 -0.880968 24 6 0 0.907479 -1.384004 0.216779 25 6 0 1.089669 -2.517705 1.018957 26 6 0 1.795727 -3.622829 0.541284 27 6 0 2.339716 -3.600412 -0.744461 28 6 0 2.177028 -2.470055 -1.548911 29 6 0 1.466639 -1.367293 -1.070787 30 1 0 1.357035 -0.487641 -1.700415 31 1 0 2.608619 -2.444671 -2.546453 32 1 0 2.896789 -4.456660 -1.115885 33 1 0 1.929036 -4.496551 1.174212 34 1 0 0.685931 -2.516324 2.029428 35 6 0 -0.190295 0.251590 2.627912 36 1 0 -0.861699 -0.405029 3.173274 37 1 0 0.655910 0.661437 3.170201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3312090 0.3164373 0.2032196 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.6817169461 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.78D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999430 -0.002350 -0.002918 -0.033541 Ang= -3.87 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.55022974 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0080 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 15 0.000353022 -0.000106970 -0.000080457 2 6 0.000150282 0.000008656 -0.000026259 3 6 0.000036785 0.000037994 0.000017965 4 6 0.000010774 0.000019571 0.000013744 5 6 0.000019998 -0.000034438 -0.000005450 6 6 -0.000110781 -0.000027090 -0.000053915 7 6 -0.000083827 0.000066101 -0.000008570 8 1 -0.000014105 0.000073326 -0.000013271 9 1 0.000017062 0.000020789 0.000009916 10 1 0.000019072 0.000013279 0.000004829 11 1 -0.000001880 -0.000040988 -0.000008355 12 1 0.000003864 -0.000004442 -0.000025163 13 6 -0.000097117 0.000187670 0.000699905 14 6 -0.000129941 0.000096841 -0.000174423 15 6 0.000043157 -0.000032279 0.000003445 16 6 0.000089268 0.000014427 0.000014291 17 6 -0.000012765 -0.000077978 -0.000080162 18 6 -0.000185787 -0.000294694 -0.000034506 19 1 -0.000273776 -0.000004754 -0.000037111 20 1 -0.000040005 0.000019170 0.000001653 21 1 -0.000041880 0.000010876 0.000001595 22 1 -0.000018174 -0.000002969 0.000016889 23 1 0.000050362 -0.000045913 0.000028271 24 6 -0.000012759 -0.000199415 -0.000343247 25 6 -0.000000915 0.000083910 0.000171303 26 6 -0.000086640 0.000021472 -0.000014961 27 6 0.000013533 -0.000126399 -0.000031791 28 6 0.000087241 0.000117266 0.000007629 29 6 0.000200765 0.000214179 -0.000146099 30 1 0.000043844 -0.000038102 0.000036760 31 1 -0.000011392 -0.000003082 -0.000002463 32 1 -0.000009739 -0.000002906 0.000005405 33 1 -0.000005681 -0.000005945 0.000018818 34 1 0.000086915 0.000026231 -0.000094872 35 6 0.000077075 0.000087638 0.000368640 36 1 -0.000131466 -0.000101409 -0.000275055 37 1 -0.000034388 0.000030380 0.000035073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699905 RMS 0.000122269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959567 RMS 0.000148798 Search for a local minimum. Step number 24 out of a maximum of 208 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 18 19 22 23 24 DE= -2.63D-04 DEPred=-2.01D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-01 DXNew= 8.4853D-01 1.4466D+00 Trust test= 1.31D+00 RLast= 4.82D-01 DXMaxT set to 8.49D-01 ITU= 1 -1 1 -1 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 Eigenvalues --- -0.20125 0.00000 0.00190 0.00673 0.01387 Eigenvalues --- 0.01449 0.01527 0.01729 0.01737 0.01756 Eigenvalues --- 0.01762 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01767 0.01769 0.01772 0.01786 0.01818 Eigenvalues --- 0.01872 0.01882 0.01909 0.01961 0.02037 Eigenvalues --- 0.02357 0.02695 0.03567 0.06455 0.07891 Eigenvalues --- 0.09605 0.15450 0.15706 0.15820 0.15982 Eigenvalues --- 0.15991 0.15998 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16009 0.16019 0.16025 0.16039 Eigenvalues --- 0.16088 0.16212 0.16258 0.17030 0.19735 Eigenvalues --- 0.21952 0.22000 0.22004 0.22039 0.22059 Eigenvalues --- 0.22099 0.23207 0.23524 0.23569 0.23962 Eigenvalues --- 0.24340 0.25392 0.26397 0.29728 0.34019 Eigenvalues --- 0.34708 0.34798 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34818 0.34833 0.34888 0.34925 0.35089 Eigenvalues --- 0.36253 0.37793 0.38314 0.38394 0.38428 Eigenvalues --- 0.38809 0.39871 0.41300 0.41694 0.41776 Eigenvalues --- 0.41779 0.41790 0.41843 0.41860 0.41955 Eigenvalues --- 0.41970 0.42109 0.42948 0.45725 0.51072 Eigenvalue 2 is 3.97D-06 Eigenvector: D7 D9 D11 D8 D10 1 0.40875 0.40587 0.39573 0.38088 0.37800 D12 D22 D16 D20 D24 1 0.36786 0.10482 -0.09065 0.09020 0.08531 Use linear search instead of GDIIS. RFO step: Lambda=-2.01257263D-01 EMin=-2.01254891D-01 I= 1 Eig= -2.01D-01 Dot1= -4.15D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.15D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.35D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.29577763 RMS(Int)= 0.01580343 Iteration 2 RMS(Cart)= 0.09123797 RMS(Int)= 0.00139738 Iteration 3 RMS(Cart)= 0.00249624 RMS(Int)= 0.00073742 Iteration 4 RMS(Cart)= 0.00000682 RMS(Int)= 0.00073742 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47537 -0.00011 0.00000 -0.05895 -0.05895 3.41642 R2 3.46930 -0.00041 0.00000 -0.05309 -0.05309 3.41620 R3 3.54114 -0.00018 0.00000 -0.05116 -0.05116 3.48998 R4 3.17787 -0.00011 0.00000 -0.03461 -0.03461 3.14326 R5 2.65406 -0.00001 0.00000 0.00116 0.00124 2.65529 R6 2.65105 0.00008 0.00000 -0.01752 -0.01750 2.63354 R7 2.63621 -0.00001 0.00000 0.02038 0.02044 2.65665 R8 2.05191 0.00002 0.00000 -0.00675 -0.00675 2.04515 R9 2.63858 0.00003 0.00000 0.00800 0.00797 2.64655 R10 2.05386 0.00001 0.00000 -0.00171 -0.00171 2.05215 R11 2.63794 0.00009 0.00000 0.01021 0.01013 2.64808 R12 2.05412 0.00000 0.00000 0.00161 0.00161 2.05573 R13 2.63727 -0.00002 0.00000 -0.01577 -0.01583 2.62145 R14 2.05383 -0.00001 0.00000 0.00080 0.00080 2.05463 R15 2.05016 0.00004 0.00000 0.02093 0.02093 2.07109 R16 2.64861 -0.00016 0.00000 0.05335 0.05364 2.70225 R17 2.65366 -0.00007 0.00000 0.05208 0.05224 2.70591 R18 2.63872 -0.00000 0.00000 0.04147 0.04156 2.68028 R19 2.05136 0.00004 0.00000 -0.06556 -0.06556 1.98580 R20 2.63637 0.00009 0.00000 -0.02425 -0.02445 2.61192 R21 2.05380 0.00000 0.00000 0.00197 0.00197 2.05577 R22 2.63929 0.00010 0.00000 0.00700 0.00671 2.64600 R23 2.05371 -0.00000 0.00000 0.00132 0.00132 2.05503 R24 2.63499 -0.00004 0.00000 -0.03765 -0.03772 2.59727 R25 2.05375 0.00000 0.00000 0.00033 0.00033 2.05409 R26 2.05333 0.00011 0.00000 0.07529 0.07529 2.12862 R27 2.64694 -0.00016 0.00000 -0.02042 -0.02014 2.62680 R28 2.65287 -0.00006 0.00000 -0.03375 -0.03351 2.61936 R29 2.63750 0.00005 0.00000 0.01414 0.01418 2.65168 R30 2.05630 0.00004 0.00000 0.00039 0.00039 2.05668 R31 2.63857 -0.00001 0.00000 0.00682 0.00658 2.64515 R32 2.05430 0.00000 0.00000 0.00426 0.00426 2.05855 R33 2.63975 0.00014 0.00000 0.02536 0.02509 2.66484 R34 2.05403 0.00001 0.00000 -0.00001 -0.00001 2.05402 R35 2.63841 -0.00004 0.00000 -0.02403 -0.02406 2.61435 R36 2.05451 0.00000 0.00000 -0.00004 -0.00004 2.05447 R37 2.05471 -0.00000 0.00000 0.06625 0.06625 2.12096 R38 2.05220 0.00001 0.00000 -0.00115 -0.00115 2.05106 R39 2.05113 -0.00004 0.00000 0.03223 0.03223 2.08336 A1 1.91029 -0.00001 0.00000 0.07800 0.07936 1.98965 A2 1.80510 0.00035 0.00000 -0.09123 -0.09164 1.71346 A3 1.90580 -0.00012 0.00000 0.05087 0.05263 1.95843 A4 1.78439 -0.00063 0.00000 0.02061 0.02308 1.80747 A5 1.91498 0.00044 0.00000 -0.10724 -0.10756 1.80742 A6 2.13204 -0.00005 0.00000 0.05828 0.05846 2.19050 A7 2.05286 0.00007 0.00000 0.03859 0.03852 2.09138 A8 2.15174 -0.00016 0.00000 -0.06867 -0.06873 2.08301 A9 2.07853 0.00008 0.00000 0.03004 0.03017 2.10870 A10 2.10108 -0.00004 0.00000 -0.02117 -0.02125 2.07983 A11 2.06939 0.00000 0.00000 0.00327 0.00294 2.07234 A12 2.11265 0.00004 0.00000 0.01834 0.01800 2.13065 A13 2.09704 -0.00001 0.00000 -0.00701 -0.00695 2.09009 A14 2.08959 -0.00001 0.00000 0.00665 0.00662 2.09621 A15 2.09655 0.00001 0.00000 0.00036 0.00032 2.09687 A16 2.09123 0.00004 0.00000 0.00696 0.00688 2.09811 A17 2.09679 -0.00004 0.00000 0.00592 0.00595 2.10274 A18 2.09516 -0.00001 0.00000 -0.01287 -0.01283 2.08233 A19 2.09784 -0.00003 0.00000 0.00061 0.00050 2.09834 A20 2.09677 0.00000 0.00000 -0.00080 -0.00074 2.09603 A21 2.08854 0.00003 0.00000 0.00017 0.00022 2.08876 A22 2.10062 -0.00005 0.00000 -0.00934 -0.00936 2.09126 A23 2.09688 0.00002 0.00000 -0.03000 -0.02999 2.06689 A24 2.08560 0.00002 0.00000 0.03925 0.03925 2.12485 A25 2.12039 0.00075 0.00000 0.20371 0.20325 2.32364 A26 2.08438 -0.00096 0.00000 -0.17157 -0.17209 1.91229 A27 2.07750 0.00022 0.00000 -0.03053 -0.03027 2.04724 A28 2.10130 -0.00011 0.00000 -0.03288 -0.03254 2.06876 A29 2.09368 0.00004 0.00000 0.04002 0.03976 2.13344 A30 2.08820 0.00007 0.00000 -0.00706 -0.00737 2.08083 A31 2.09804 -0.00001 0.00000 0.04213 0.04207 2.14011 A32 2.08843 -0.00002 0.00000 -0.01453 -0.01452 2.07390 A33 2.09671 0.00002 0.00000 -0.02763 -0.02762 2.06909 A34 2.09027 0.00003 0.00000 -0.01626 -0.01673 2.07354 A35 2.09690 -0.00001 0.00000 0.01366 0.01389 2.11079 A36 2.09601 -0.00002 0.00000 0.00260 0.00283 2.09884 A37 2.09709 -0.00006 0.00000 0.00658 0.00624 2.10333 A38 2.09682 0.00003 0.00000 0.00604 0.00617 2.10299 A39 2.08926 0.00003 0.00000 -0.01268 -0.01254 2.07672 A40 2.10208 -0.00006 0.00000 0.03036 0.02951 2.13159 A41 2.09563 -0.00001 0.00000 0.01010 0.00923 2.10486 A42 2.08547 0.00007 0.00000 -0.04068 -0.04156 2.04391 A43 2.04271 0.00029 0.00000 0.19804 0.19780 2.24051 A44 2.16520 -0.00046 0.00000 -0.27717 -0.27743 1.88777 A45 2.07498 0.00017 0.00000 0.07917 0.07968 2.15466 A46 2.10676 -0.00006 0.00000 -0.05538 -0.05507 2.05168 A47 2.07434 -0.00001 0.00000 0.01641 0.01623 2.09057 A48 2.10194 0.00007 0.00000 0.03916 0.03898 2.14092 A49 2.09386 -0.00003 0.00000 -0.00475 -0.00495 2.08891 A50 2.09343 0.00001 0.00000 0.00150 0.00160 2.09503 A51 2.09586 0.00001 0.00000 0.00321 0.00331 2.09916 A52 2.09199 0.00003 0.00000 0.02539 0.02487 2.11687 A53 2.09635 -0.00001 0.00000 -0.00225 -0.00199 2.09436 A54 2.09480 -0.00001 0.00000 -0.02316 -0.02290 2.07190 A55 2.09576 -0.00004 0.00000 -0.02111 -0.02148 2.07427 A56 2.09561 0.00001 0.00000 -0.00813 -0.00802 2.08759 A57 2.09180 0.00003 0.00000 0.02914 0.02924 2.12104 A58 2.10290 -0.00007 0.00000 -0.02327 -0.02307 2.07982 A59 2.09508 -0.00003 0.00000 -0.04295 -0.04305 2.05203 A60 2.08516 0.00010 0.00000 0.06622 0.06612 2.15128 A61 2.06582 0.00012 0.00000 -0.00854 -0.00861 2.05722 A62 2.06429 -0.00013 0.00000 0.01245 0.01237 2.07666 A63 2.04812 -0.00006 0.00000 0.00617 0.00609 2.05421 D1 -1.54971 -0.00039 0.00000 0.01943 0.01734 -1.53237 D2 1.58003 -0.00039 0.00000 0.01641 0.01439 1.59442 D3 2.84178 0.00016 0.00000 0.00870 0.00909 2.85087 D4 -0.31167 0.00016 0.00000 0.00569 0.00614 -0.30553 D5 0.54684 0.00006 0.00000 -0.03322 -0.03161 0.51523 D6 -2.60661 0.00006 0.00000 -0.03623 -0.03456 -2.64117 D7 0.13628 0.00017 0.00000 -0.00297 -0.00424 0.13204 D8 -3.05165 0.00028 0.00000 0.03697 0.03562 -3.01602 D9 2.04184 0.00028 0.00000 -0.06817 -0.06823 1.97361 D10 -1.14609 0.00039 0.00000 -0.02823 -0.02837 -1.17446 D11 -1.95465 0.00006 0.00000 -0.04768 -0.04623 -2.00088 D12 1.14061 0.00017 0.00000 -0.00774 -0.00637 1.13424 D13 -1.76259 -0.00003 0.00000 -0.01527 -0.01516 -1.77775 D14 1.40592 0.00002 0.00000 -0.01897 -0.01827 1.38765 D15 2.53600 0.00009 0.00000 -0.07593 -0.07633 2.45967 D16 -0.57868 0.00014 0.00000 -0.07964 -0.07944 -0.65812 D17 0.38976 0.00009 0.00000 0.01233 0.01174 0.40149 D18 -2.72492 0.00014 0.00000 0.00863 0.00862 -2.71630 D19 0.80410 0.00023 0.00000 -0.02193 -0.02062 0.78348 D20 -2.82566 0.00007 0.00000 0.00161 0.00293 -2.82273 D21 2.89777 0.00041 0.00000 0.03957 0.03930 2.93707 D22 -0.73200 0.00024 0.00000 0.06310 0.06286 -0.66914 D23 -1.30100 -0.00011 0.00000 0.01414 0.01307 -1.28792 D24 1.35243 -0.00028 0.00000 0.03768 0.03663 1.38906 D25 3.13024 0.00003 0.00000 -0.00912 -0.00923 3.12101 D26 -0.02359 -0.00000 0.00000 0.03179 0.03149 0.00790 D27 -0.00001 0.00003 0.00000 -0.00554 -0.00555 -0.00556 D28 3.12935 0.00000 0.00000 0.03537 0.03517 -3.11866 D29 -3.12479 -0.00002 0.00000 -0.00363 -0.00373 -3.12852 D30 0.03074 -0.00004 0.00000 0.00313 0.00293 0.03367 D31 0.00478 -0.00003 0.00000 -0.00664 -0.00667 -0.00189 D32 -3.12287 -0.00005 0.00000 0.00012 -0.00000 -3.12287 D33 -0.00506 -0.00002 0.00000 0.01478 0.01471 0.00965 D34 3.13673 -0.00003 0.00000 0.02141 0.02141 -3.12504 D35 -3.13411 0.00001 0.00000 -0.02704 -0.02731 3.12176 D36 0.00768 -0.00000 0.00000 -0.02041 -0.02061 -0.01293 D37 0.00536 -0.00000 0.00000 -0.01172 -0.01180 -0.00644 D38 -3.14013 0.00001 0.00000 -0.01003 -0.01006 3.13299 D39 -3.13643 0.00001 0.00000 -0.01838 -0.01850 3.12825 D40 0.00126 0.00003 0.00000 -0.01669 -0.01677 -0.01550 D41 -0.00059 0.00001 0.00000 -0.00044 -0.00046 -0.00105 D42 3.13232 0.00003 0.00000 -0.00272 -0.00276 3.12956 D43 -3.13829 -0.00001 0.00000 -0.00217 -0.00222 -3.14051 D44 -0.00538 0.00001 0.00000 -0.00445 -0.00451 -0.00989 D45 -0.00450 0.00000 0.00000 0.00969 0.00972 0.00522 D46 3.12324 0.00002 0.00000 0.00242 0.00226 3.12550 D47 -3.13746 -0.00001 0.00000 0.01196 0.01201 -3.12545 D48 -0.00971 0.00001 0.00000 0.00470 0.00455 -0.00516 D49 3.09317 -0.00000 0.00000 0.02213 0.02549 3.11866 D50 -0.04444 0.00007 0.00000 -0.00029 0.00221 -0.04223 D51 -0.00226 -0.00008 0.00000 -0.01397 -0.01381 -0.01607 D52 -3.13988 -0.00002 0.00000 -0.03639 -0.03709 3.10622 D53 -3.08478 -0.00007 0.00000 0.00289 0.00752 -3.07726 D54 0.05354 0.00006 0.00000 -0.07509 -0.07231 -0.01877 D55 0.01163 0.00006 0.00000 0.04825 0.04739 0.05902 D56 -3.13324 0.00018 0.00000 -0.02973 -0.03243 3.11751 D57 -0.00569 0.00005 0.00000 -0.01548 -0.01440 -0.02010 D58 3.13908 0.00002 0.00000 -0.00473 -0.00439 3.13470 D59 3.13193 -0.00002 0.00000 0.00697 0.00827 3.14020 D60 -0.00648 -0.00004 0.00000 0.01773 0.01829 0.01181 D61 0.00435 0.00001 0.00000 0.01126 0.01106 0.01541 D62 -3.13747 -0.00005 0.00000 0.01824 0.01772 -3.11975 D63 -3.14044 0.00004 0.00000 0.00049 0.00110 -3.13934 D64 0.00092 -0.00003 0.00000 0.00746 0.00776 0.00868 D65 0.00500 -0.00004 0.00000 0.02301 0.02234 0.02734 D66 -3.14138 -0.00008 0.00000 0.00926 0.00899 -3.13239 D67 -3.13636 0.00002 0.00000 0.01604 0.01573 -3.12063 D68 0.00044 -0.00002 0.00000 0.00229 0.00238 0.00282 D69 -0.01307 0.00000 0.00000 -0.05324 -0.05263 -0.06570 D70 3.13178 -0.00012 0.00000 0.02419 0.02446 -3.12694 D71 3.13329 0.00005 0.00000 -0.03960 -0.03953 3.09376 D72 -0.00505 -0.00008 0.00000 0.03783 0.03757 0.03252 D73 -3.13453 0.00001 0.00000 0.00433 0.00377 -3.13076 D74 -0.01150 -0.00002 0.00000 0.01675 0.01613 0.00463 D75 -0.01840 -0.00005 0.00000 0.00195 0.00213 -0.01628 D76 3.10462 -0.00008 0.00000 0.01436 0.01449 3.11912 D77 3.12890 -0.00002 0.00000 0.00955 0.00923 3.13813 D78 -0.00186 -0.00004 0.00000 0.00973 0.00957 0.00770 D79 0.01469 0.00003 0.00000 0.00421 0.00421 0.01891 D80 -3.11608 0.00001 0.00000 0.00439 0.00455 -3.11152 D81 0.01041 0.00003 0.00000 -0.00069 -0.00090 0.00951 D82 -3.14075 0.00002 0.00000 -0.00500 -0.00502 3.13741 D83 -3.11232 0.00006 0.00000 -0.01304 -0.01337 -3.12569 D84 0.01970 0.00005 0.00000 -0.01735 -0.01749 0.00221 D85 0.00155 0.00001 0.00000 -0.00766 -0.00762 -0.00607 D86 3.13307 -0.00000 0.00000 -0.00961 -0.00944 3.12363 D87 -3.13045 0.00002 0.00000 -0.00334 -0.00348 -3.13394 D88 0.00106 0.00001 0.00000 -0.00529 -0.00530 -0.00423 D89 -0.00521 -0.00002 0.00000 0.01345 0.01360 0.00839 D90 3.12974 -0.00001 0.00000 -0.00512 -0.00481 3.12493 D91 -3.13673 -0.00001 0.00000 0.01528 0.01527 -3.12146 D92 -0.00179 0.00000 0.00000 -0.00330 -0.00313 -0.00492 D93 -0.00303 0.00000 0.00000 -0.01133 -0.01123 -0.01426 D94 3.12780 0.00002 0.00000 -0.01218 -0.01230 3.11550 D95 -3.13799 -0.00001 0.00000 0.00734 0.00769 -3.13030 D96 -0.00716 0.00001 0.00000 0.00649 0.00661 -0.00054 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 1.187072 0.001800 NO RMS Displacement 0.377409 0.001200 NO Predicted change in Energy=-3.656257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.330020 0.021711 -0.028166 2 6 0 0.087832 -0.285621 1.736875 3 6 0 1.183976 -0.639853 2.541457 4 6 0 0.984305 -0.851257 3.916895 5 6 0 -0.299113 -0.718147 4.461421 6 6 0 -1.380179 -0.368030 3.641445 7 6 0 -1.186097 -0.149771 2.285332 8 1 0 -2.016077 0.110485 1.618582 9 1 0 -2.377696 -0.276165 4.064131 10 1 0 -0.468442 -0.886839 5.522684 11 1 0 1.823448 -1.110488 4.555592 12 1 0 2.162120 -0.714988 2.084458 13 6 0 0.773469 1.729174 -0.423112 14 6 0 1.107669 2.863487 0.380912 15 6 0 1.439552 4.080000 -0.268429 16 6 0 1.474846 4.204531 -1.644523 17 6 0 1.153057 3.091749 -2.431120 18 6 0 0.777515 1.907200 -1.843901 19 1 0 0.545314 1.044928 -2.530473 20 1 0 1.180234 3.156611 -3.515818 21 1 0 1.752605 5.145387 -2.113825 22 1 0 1.688247 4.947757 0.338699 23 1 0 1.098396 2.828455 1.431127 24 6 0 -1.434041 -0.101778 -0.560677 25 6 0 -2.074073 -1.165299 -1.186376 26 6 0 -3.431759 -1.009300 -1.504724 27 6 0 -4.081898 0.191983 -1.198883 28 6 0 -3.400842 1.253169 -0.567513 29 6 0 -2.061626 1.096442 -0.257872 30 1 0 -1.442604 1.900387 0.221904 31 1 0 -3.928390 2.180079 -0.356590 32 1 0 -5.129069 0.324522 -1.458314 33 1 0 -3.972046 -1.815728 -1.999119 34 1 0 -1.517544 -2.072211 -1.415049 35 6 0 1.592013 -0.863438 -0.653136 36 1 0 1.662460 -1.910913 -0.377699 37 1 0 2.036668 -0.555147 -1.613695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.807894 0.000000 3 C 2.787449 1.405121 0.000000 4 C 4.093125 2.424066 1.405841 0.000000 5 C 4.593429 2.785669 2.427332 1.400496 0.000000 6 C 4.067275 2.406083 2.803347 2.429027 1.401302 7 C 2.771334 1.393612 2.433727 2.804412 2.417676 8 H 2.867722 2.144137 3.413949 3.899934 3.422912 9 H 4.916030 3.390433 3.890541 3.414010 2.161873 10 H 5.681104 3.873403 3.417484 2.165709 1.087846 11 H 4.952074 3.411441 2.164985 1.085953 2.160570 12 H 2.891799 2.146589 1.082248 2.182577 3.421641 13 C 1.807777 3.032332 3.816998 5.053586 5.567627 14 C 2.974521 3.577092 4.116694 5.130080 5.608716 15 C 4.214084 4.990696 5.498890 6.483941 6.958208 16 C 4.628091 5.789571 6.408986 7.531999 8.041284 17 C 3.984559 5.469325 6.217100 7.474829 8.008197 18 C 2.655600 4.255124 5.087637 6.390510 6.914380 19 H 2.711986 4.493319 5.382458 6.734745 7.260033 20 H 4.765940 6.374409 7.148688 8.446693 8.991027 21 H 5.711898 6.862595 7.447415 8.539298 9.045686 22 H 5.123017 5.648405 6.027256 6.850372 7.283468 23 H 3.255419 3.288189 3.642707 4.442110 4.869712 24 C 1.846816 2.761999 4.094725 5.143809 5.185502 25 C 2.920635 3.740731 4.978727 5.957825 5.937006 26 C 4.170633 4.839338 6.149234 6.994323 6.744859 27 C 4.567778 5.121858 6.512414 7.275023 6.868540 28 C 3.965693 4.455214 5.854041 6.615743 6.228723 29 C 2.632068 3.241802 4.624381 5.522672 5.354522 30 H 2.595026 3.068551 4.328057 5.207149 5.112514 31 H 4.785443 5.156773 6.518203 7.182357 6.692129 32 H 5.651431 6.147972 7.535432 8.224882 7.710960 33 H 5.076278 5.725511 6.970228 7.777843 7.512236 34 H 3.117923 3.962797 5.000381 6.014949 6.152314 35 C 1.663341 2.882463 3.228299 4.610276 5.454921 36 H 2.373310 3.097168 3.219630 4.475076 5.356075 37 H 2.399857 3.885477 4.242588 5.637604 6.510720 6 7 8 9 10 6 C 0.000000 7 C 1.387209 0.000000 8 H 2.173780 1.095972 0.000000 9 H 1.087263 2.144763 2.502194 0.000000 10 H 2.153947 3.396873 4.316461 2.479022 0.000000 11 H 3.413229 3.890298 4.985855 4.311292 2.497608 12 H 3.884904 3.401526 4.284365 4.972082 4.332526 13 C 5.055402 3.834840 3.817097 5.838370 6.613497 14 C 5.221414 4.238856 4.343804 5.964167 6.556438 15 C 6.559190 5.595238 5.590996 7.233162 7.864281 16 C 7.549897 6.440833 6.292504 8.216291 9.003736 17 C 7.433936 6.182557 5.944025 8.123875 9.039990 18 C 6.318333 5.013727 4.798033 7.044662 7.976567 19 H 6.617897 5.255194 4.964733 7.333354 8.343426 20 H 8.378856 7.084139 6.771806 9.049776 10.038034 21 H 8.563599 7.485135 7.313280 9.198899 9.981836 22 H 6.970005 6.167336 6.225698 7.596058 8.097377 23 H 4.609377 3.849468 4.137927 5.352998 5.744495 24 C 4.210893 2.857192 2.265610 4.723319 6.209346 25 C 4.942165 3.724588 3.082009 5.333908 6.904135 26 C 5.577030 4.488464 3.607370 5.714952 7.627627 27 C 5.571506 4.543371 3.494620 5.551827 7.707164 28 C 4.942337 3.874540 2.828836 4.983755 7.090071 29 C 4.220630 2.964369 2.120204 4.545729 6.315573 30 H 4.104007 2.920048 2.341651 4.513810 6.067610 31 H 5.382427 4.464092 3.441143 5.289665 7.479511 32 H 6.367209 5.457735 4.382217 6.199054 8.480753 33 H 6.374132 5.375262 4.541351 6.455633 8.349586 34 H 5.337719 4.183115 3.770361 5.829842 7.116029 35 C 5.246217 4.106314 4.373505 6.193230 6.510513 36 H 5.271780 4.278741 4.647884 6.222951 6.356413 37 H 6.271073 5.074737 5.226416 7.197371 7.570568 11 12 13 14 15 11 H 0.000000 12 H 2.525395 0.000000 13 C 5.826973 3.766986 0.000000 14 C 5.807991 4.101149 1.429969 0.000000 15 C 7.096458 5.389815 2.448261 1.418342 0.000000 16 C 8.173884 6.211226 2.848012 2.456747 1.382168 17 C 8.180609 5.991653 2.456175 2.821646 2.394985 18 C 7.152197 4.921891 1.431905 2.444029 2.764320 19 H 7.516100 5.197015 2.227379 3.478443 3.889494 20 H 9.152569 6.878697 3.430433 3.908413 3.386064 21 H 9.144512 7.220615 3.935446 3.441907 2.153726 22 H 7.382601 5.944655 3.431684 2.164032 1.087867 23 H 5.079690 3.756906 2.179954 1.050840 2.138047 24 C 6.148571 4.506123 2.871308 4.017422 5.082344 25 C 6.940020 5.370892 4.131470 5.367587 6.379761 26 C 8.022148 6.652844 5.133524 6.257836 7.152557 27 C 8.347666 7.112714 5.151638 6.046842 6.816805 28 C 7.689362 6.469401 4.203844 4.880503 5.613363 29 C 6.567630 5.158277 2.909539 3.684417 4.599998 30 H 6.205910 4.827353 2.314377 2.730703 3.646637 31 H 8.248696 7.171781 4.723898 5.135450 5.694933 32 H 9.303967 8.172715 6.155050 6.980401 7.659388 33 H 8.777775 7.450854 6.129440 7.305005 8.187813 34 H 6.909102 5.256285 4.547879 5.871826 6.921622 35 C 5.219717 2.800265 2.728472 3.897924 4.960728 36 H 5.000396 2.782466 3.747345 4.866022 5.996054 37 H 6.197900 3.703732 2.869021 4.065532 4.863217 16 17 18 19 20 16 C 0.000000 17 C 1.400202 0.000000 18 C 2.409098 1.374415 0.000000 19 H 3.410576 2.137451 1.126415 0.000000 20 H 2.164873 1.086975 2.125681 2.415209 0.000000 21 H 1.087476 2.162768 3.392568 4.294754 2.499685 22 H 2.128637 3.376846 3.852033 4.976999 4.280605 23 H 3.390417 3.871597 3.417233 4.379628 4.958493 24 C 5.308545 4.515556 3.251713 3.018755 5.117069 25 C 6.452891 5.485090 4.243129 3.681425 5.890307 26 C 7.160890 6.220719 5.132153 4.592290 6.532212 27 C 6.868518 6.109976 5.193449 4.889964 6.468945 28 C 5.800243 5.252752 4.417645 4.412338 5.770776 29 C 4.908121 4.363307 3.351647 3.458831 5.036683 30 H 4.159825 3.898119 3.032577 3.501316 4.735815 31 H 5.912032 5.563804 4.942883 5.101800 6.085423 32 H 7.661647 6.933181 6.127094 5.819548 7.215356 33 H 8.126370 7.108912 6.036771 5.373289 7.319189 34 H 6.957338 5.901779 4.613775 3.900783 6.247545 35 C 5.165354 4.358602 3.123741 2.874340 4.952302 36 H 6.248095 5.431635 4.184598 3.823538 5.979977 37 H 4.792821 3.840417 2.775178 2.371678 4.257781 21 22 23 24 25 21 H 0.000000 22 H 2.461315 0.000000 23 H 4.285189 2.456169 0.000000 24 C 6.332434 6.004612 4.355087 0.000000 25 C 7.438305 7.338281 5.732884 1.390042 0.000000 26 C 8.070242 8.068407 6.623434 2.388660 1.403207 27 C 7.708097 7.633880 6.379920 2.739480 2.423578 28 C 6.640667 6.353741 5.169065 2.388355 2.827065 29 C 5.864033 5.408334 3.979739 1.386104 2.444943 30 H 5.118106 4.370622 2.963142 2.149691 3.432264 31 H 6.644894 6.300006 5.374467 3.386783 3.913897 32 H 8.427803 8.430857 7.307521 3.826319 3.409768 33 H 9.013429 9.124091 7.684035 3.383520 2.164695 34 H 7.954614 7.914081 6.241826 2.149310 1.088350 35 C 6.185901 5.896014 4.268241 3.121807 3.716942 36 H 7.267298 6.896031 5.104079 3.590928 3.895071 37 H 5.729477 5.849375 4.647586 3.655162 4.177689 26 27 28 29 30 26 C 0.000000 27 C 1.399751 0.000000 28 C 2.449100 1.410171 0.000000 29 C 2.804648 2.405213 1.383453 0.000000 30 H 3.924826 3.450095 2.208340 1.122364 0.000000 31 H 3.425930 2.164613 1.087178 2.160745 2.567491 32 H 2.159190 1.086940 2.154688 3.383213 4.347011 33 H 1.089340 2.164105 3.434225 3.893890 5.014033 34 H 2.191356 3.427713 3.914497 3.416935 4.297298 35 C 5.097525 5.796984 5.423649 4.164907 4.196824 36 H 5.294729 6.172047 5.973648 4.788252 4.952470 37 H 5.488335 6.177955 5.825034 4.621906 4.637285 31 32 33 34 35 31 H 0.000000 32 H 2.469518 0.000000 33 H 4.320449 2.492357 0.000000 34 H 5.001448 4.334665 2.536040 0.000000 35 C 6.310767 6.872591 5.803213 3.422132 0.000000 36 H 6.927789 7.231166 5.863933 3.348811 1.085372 37 H 6.681593 7.221201 6.151606 3.869543 1.102467 36 37 36 H 0.000000 37 H 1.872383 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.005825 0.264389 0.975584 2 6 0 -1.588383 0.788231 0.275884 3 6 0 -2.183782 1.983943 0.711934 4 6 0 -3.402125 2.390763 0.140509 5 6 0 -4.008358 1.597474 -0.841613 6 6 0 -3.400558 0.406225 -1.260126 7 6 0 -2.193901 0.005513 -0.705367 8 1 0 -1.704198 -0.928594 -1.003343 9 1 0 -3.878443 -0.213825 -2.014650 10 1 0 -4.955085 1.896952 -1.285944 11 1 0 -3.867909 3.319946 0.455085 12 1 0 -1.673673 2.576516 1.460201 13 6 0 1.436192 0.931763 0.113460 14 6 0 1.591537 1.900006 -0.927300 15 6 0 2.902185 2.219322 -1.365403 16 6 0 4.032698 1.649494 -0.810764 17 6 0 3.879950 0.705739 0.212252 18 6 0 2.626840 0.329912 0.633541 19 1 0 2.570742 -0.422453 1.469970 20 1 0 4.750514 0.246756 0.673737 21 1 0 5.025830 1.929380 -1.154214 22 1 0 3.025588 2.950495 -2.161401 23 1 0 0.769311 2.366493 -1.386211 24 6 0 -0.052750 -1.501796 0.437888 25 6 0 -0.365533 -2.625804 1.193527 26 6 0 -0.317290 -3.873003 0.552311 27 6 0 0.048102 -3.945087 -0.796983 28 6 0 0.363890 -2.784551 -1.533199 29 6 0 0.317883 -1.557130 -0.896598 30 1 0 0.577994 -0.590412 -1.404044 31 1 0 0.659366 -2.873546 -2.575663 32 1 0 0.103370 -4.910039 -1.294226 33 1 0 -0.551013 -4.780811 1.107217 34 1 0 -0.629065 -2.514999 2.243660 35 6 0 0.195853 0.792997 2.539746 36 1 0 -0.640952 0.687432 3.222860 37 1 0 1.210310 0.810812 2.971017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3773246 0.3001911 0.2117368 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1581.1568782387 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.77D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.960544 0.027536 0.003541 0.276737 Ang= 32.30 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.51586634 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0079 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 15 0.012029582 -0.015544058 0.001203909 2 6 0.009800617 0.000565514 0.003520501 3 6 -0.007758763 0.003340980 0.009892867 4 6 -0.001936624 0.001393886 -0.007282125 5 6 -0.000744405 0.000540100 -0.002411124 6 6 0.000445104 -0.001806244 0.007980384 7 6 -0.008062431 -0.001104043 0.002180986 8 1 0.005385021 -0.004695625 0.016196214 9 1 0.000451707 0.000174965 0.000789163 10 1 0.001341553 -0.000029695 -0.000370138 11 1 0.000389764 -0.000740353 0.000014926 12 1 0.002294235 -0.001850620 -0.000393921 13 6 -0.000112885 0.030068231 -0.017731645 14 6 -0.003836136 -0.009127729 -0.048782426 15 6 -0.000063697 -0.006064988 0.018149434 16 6 -0.000557536 -0.004767949 -0.007493248 17 6 0.002279225 0.012359972 -0.005976579 18 6 -0.000150826 -0.024847822 -0.000142806 19 1 0.002031530 0.017682809 0.017754796 20 1 -0.000056202 0.001398242 -0.000119753 21 1 -0.000418921 -0.000250034 0.001300547 22 1 -0.000303300 -0.001164002 0.001926283 23 1 -0.000380165 -0.004032779 0.026338997 24 6 0.020313444 0.010932965 -0.004674430 25 6 -0.003367612 0.005243200 0.001624554 26 6 0.002046127 0.000032218 0.000346642 27 6 0.000995488 0.003764460 0.002340650 28 6 -0.011632595 -0.003443342 -0.006499167 29 6 -0.007092884 0.020403454 -0.000578046 30 1 -0.021344293 -0.012153683 -0.010153260 31 1 -0.000102016 -0.000074229 0.000484869 32 1 -0.000186655 -0.001287322 -0.000306903 33 1 0.000140213 0.001593425 0.000824219 34 1 -0.001609670 0.000100995 -0.000678053 35 6 0.012603174 -0.011056054 -0.009559733 36 1 0.001457764 -0.001571118 -0.001585100 37 1 -0.004286933 -0.003983727 0.011868514 ------------------------------------------------------------------- Cartesian Forces: Max 0.048782426 RMS 0.009513020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061601300 RMS 0.010534806 Search for a local minimum. Step number 25 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 22 23 25 24 ITU= 0 1 -1 1 -1 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00073 0.00011 0.00509 0.01243 0.01445 Eigenvalues --- 0.01466 0.01704 0.01717 0.01756 0.01760 Eigenvalues --- 0.01764 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01766 0.01767 Eigenvalues --- 0.01770 0.01771 0.01775 0.01801 0.01824 Eigenvalues --- 0.01864 0.01885 0.01911 0.01975 0.02169 Eigenvalues --- 0.02274 0.03398 0.06288 0.07321 0.09233 Eigenvalues --- 0.14433 0.14970 0.15636 0.15779 0.15967 Eigenvalues --- 0.15985 0.15993 0.15997 0.15998 0.16000 Eigenvalues --- 0.16001 0.16004 0.16016 0.16022 0.16043 Eigenvalues --- 0.16077 0.16176 0.16234 0.18393 0.19527 Eigenvalues --- 0.21861 0.21957 0.21995 0.22001 0.22060 Eigenvalues --- 0.22071 0.22968 0.23444 0.23540 0.23657 Eigenvalues --- 0.24016 0.24231 0.26324 0.31537 0.34698 Eigenvalues --- 0.34701 0.34797 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34819 0.34855 0.34915 0.35012 0.35159 Eigenvalues --- 0.36964 0.38239 0.38258 0.38394 0.38543 Eigenvalues --- 0.38707 0.40377 0.41449 0.41672 0.41765 Eigenvalues --- 0.41778 0.41789 0.41825 0.41865 0.41929 Eigenvalues --- 0.41978 0.42180 0.45445 0.47235 0.51600 RFO step: Lambda=-9.99935796D-04 EMin=-7.29432037D-04 Quartic linear search produced a step of -0.99308. Iteration 1 RMS(Cart)= 0.35765095 RMS(Int)= 0.04363204 Iteration 2 RMS(Cart)= 0.16034642 RMS(Int)= 0.00751483 Iteration 3 RMS(Cart)= 0.01454462 RMS(Int)= 0.00098515 Iteration 4 RMS(Cart)= 0.00019662 RMS(Int)= 0.00098314 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00098314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41642 0.02990 0.05854 0.00661 0.06515 3.48157 R2 3.41620 0.01347 0.05272 -0.00701 0.04571 3.46191 R3 3.48998 0.02416 0.05081 -0.01974 0.03107 3.52105 R4 3.14326 0.01598 0.03437 0.02109 0.05546 3.19872 R5 2.65529 0.00065 -0.00123 0.00133 0.00010 2.65539 R6 2.63354 0.01690 0.01738 -0.00050 0.01688 2.65042 R7 2.65665 -0.00859 -0.02030 0.00129 -0.01901 2.63764 R8 2.04515 0.00237 0.00671 -0.00023 0.00648 2.05163 R9 2.64655 -0.00692 -0.00792 -0.00009 -0.00801 2.63854 R10 2.05215 0.00049 0.00170 0.00010 0.00180 2.05395 R11 2.64808 -0.00660 -0.01006 0.00052 -0.00954 2.63854 R12 2.05573 -0.00057 -0.00160 -0.00003 -0.00163 2.05410 R13 2.62145 0.00740 0.01572 -0.00158 0.01415 2.63559 R14 2.05463 -0.00009 -0.00080 0.00017 -0.00062 2.05401 R15 2.07109 -0.01505 -0.02078 0.00316 -0.01762 2.05346 R16 2.70225 -0.02535 -0.05327 0.00269 -0.05038 2.65186 R17 2.70591 -0.01151 -0.05188 -0.00258 -0.05419 2.65172 R18 2.68028 -0.01543 -0.04127 -0.00301 -0.04437 2.63591 R19 1.98580 0.02646 0.06511 -0.00218 0.06293 2.04873 R20 2.61192 0.00655 0.02428 0.00315 0.02715 2.63907 R21 2.05577 0.00008 -0.00196 0.00007 -0.00189 2.05388 R22 2.64600 -0.00092 -0.00666 -0.00310 -0.00995 2.63605 R23 2.05503 -0.00088 -0.00131 0.00007 -0.00124 2.05380 R24 2.59727 0.01333 0.03746 0.00260 0.04015 2.63742 R25 2.05409 0.00020 -0.00033 0.00002 -0.00031 2.05378 R26 2.12862 -0.02478 -0.07477 0.00323 -0.07154 2.05708 R27 2.62680 0.00223 0.02000 0.00729 0.02727 2.65407 R28 2.61936 0.02751 0.03328 -0.00655 0.02676 2.64611 R29 2.65168 -0.00170 -0.01408 -0.00502 -0.01915 2.63253 R30 2.05668 -0.00076 -0.00039 -0.00046 -0.00085 2.05584 R31 2.64515 -0.00661 -0.00653 0.00464 -0.00192 2.64323 R32 2.05855 -0.00162 -0.00423 0.00006 -0.00417 2.05438 R33 2.66484 -0.01031 -0.02492 -0.00504 -0.02993 2.63491 R34 2.05402 0.00010 0.00001 -0.00025 -0.00024 2.05378 R35 2.61435 0.01087 0.02390 0.00406 0.02801 2.64235 R36 2.05447 0.00008 0.00004 -0.00013 -0.00009 2.05438 R37 2.12096 -0.02482 -0.06579 0.00222 -0.06357 2.05739 R38 2.05106 0.00121 0.00114 0.00371 0.00485 2.05590 R39 2.08336 -0.01318 -0.03201 0.00331 -0.02870 2.05466 A1 1.98965 -0.00608 -0.07881 0.00621 -0.07326 1.91639 A2 1.71346 0.03047 0.09100 -0.01489 0.07671 1.79017 A3 1.95843 -0.02076 -0.05226 0.00316 -0.04997 1.90846 A4 1.80747 -0.00934 -0.02292 0.01415 -0.00968 1.79779 A5 1.80742 0.01573 0.10682 -0.03118 0.07509 1.88251 A6 2.19050 -0.01131 -0.05805 0.02613 -0.03219 2.15831 A7 2.09138 -0.02874 -0.03826 -0.00248 -0.04073 2.05065 A8 2.08301 0.04502 0.06825 0.00298 0.07124 2.15425 A9 2.10870 -0.01628 -0.02996 -0.00058 -0.03055 2.07815 A10 2.07983 0.01086 0.02110 0.00018 0.02128 2.10111 A11 2.07234 -0.00440 -0.00292 -0.00431 -0.00720 2.06513 A12 2.13065 -0.00643 -0.01788 0.00410 -0.01376 2.11690 A13 2.09009 0.00323 0.00691 -0.00023 0.00665 2.09674 A14 2.09621 -0.00182 -0.00657 -0.00058 -0.00713 2.08908 A15 2.09687 -0.00140 -0.00031 0.00080 0.00050 2.09737 A16 2.09811 -0.00150 -0.00683 -0.00080 -0.00766 2.09045 A17 2.10274 -0.00055 -0.00591 0.00161 -0.00430 2.09844 A18 2.08233 0.00205 0.01274 -0.00082 0.01193 2.09426 A19 2.09834 0.00119 -0.00049 0.00131 0.00080 2.09914 A20 2.09603 -0.00145 0.00073 0.00115 0.00189 2.09793 A21 2.08876 0.00027 -0.00022 -0.00247 -0.00269 2.08607 A22 2.09126 0.00250 0.00930 0.00016 0.00944 2.10070 A23 2.06689 0.00836 0.02979 0.00239 0.03218 2.09907 A24 2.12485 -0.01086 -0.03898 -0.00253 -0.04151 2.08334 A25 2.32364 -0.03080 -0.20184 0.00442 -0.19827 2.12538 A26 1.91229 0.02648 0.17090 -0.00687 0.16203 2.07432 A27 2.04724 0.00432 0.03006 0.00216 0.03174 2.07898 A28 2.06876 0.01040 0.03231 -0.00334 0.02939 2.09815 A29 2.13344 -0.00824 -0.03948 -0.00002 -0.03972 2.09372 A30 2.08083 -0.00214 0.00732 0.00337 0.01048 2.09131 A31 2.14011 -0.00549 -0.04178 0.00182 -0.04004 2.10008 A32 2.07390 0.00042 0.01442 -0.00029 0.01415 2.08805 A33 2.06909 0.00508 0.02743 -0.00149 0.02596 2.09506 A34 2.07354 -0.00056 0.01662 0.00088 0.01731 2.09086 A35 2.11079 -0.00076 -0.01379 -0.00077 -0.01449 2.09629 A36 2.09884 0.00133 -0.00281 -0.00008 -0.00282 2.09602 A37 2.10333 -0.00475 -0.00620 -0.00182 -0.00779 2.09555 A38 2.10299 0.00103 -0.00613 0.00275 -0.00347 2.09952 A39 2.07672 0.00372 0.01245 -0.00099 0.01137 2.08809 A40 2.13159 -0.00384 -0.02930 0.00050 -0.02889 2.10270 A41 2.10486 -0.00153 -0.00916 0.00091 -0.00937 2.09548 A42 2.04391 0.00551 0.04127 0.00062 0.04083 2.08474 A43 2.24051 -0.03672 -0.19643 0.00821 -0.18824 2.05227 A44 1.88777 0.06160 0.27551 -0.00687 0.26865 2.15641 A45 2.15466 -0.02492 -0.07913 -0.00125 -0.08037 2.07429 A46 2.05168 0.01387 0.05469 -0.00132 0.05331 2.10500 A47 2.09057 -0.00533 -0.01612 0.01047 -0.00563 2.08494 A48 2.14092 -0.00853 -0.03871 -0.00901 -0.04769 2.09323 A49 2.08891 0.00502 0.00491 0.00206 0.00691 2.09581 A50 2.09503 -0.00171 -0.00159 -0.00052 -0.00207 2.09296 A51 2.09916 -0.00330 -0.00329 -0.00152 -0.00478 2.09438 A52 2.11687 -0.00301 -0.02470 -0.00118 -0.02588 2.09098 A53 2.09436 0.00016 0.00198 -0.00098 0.00099 2.09535 A54 2.07190 0.00285 0.02274 0.00220 0.02494 2.09683 A55 2.07427 0.00332 0.02133 -0.00048 0.02087 2.09514 A56 2.08759 -0.00159 0.00796 0.00348 0.01134 2.09893 A57 2.12104 -0.00173 -0.02903 -0.00279 -0.03193 2.08911 A58 2.07982 0.00571 0.02291 0.00214 0.02514 2.10496 A59 2.05203 0.00723 0.04275 -0.00223 0.04047 2.09250 A60 2.15128 -0.01294 -0.06566 0.00009 -0.06561 2.08567 A61 2.05722 0.00264 0.00855 -0.00878 -0.00408 2.05314 A62 2.07666 -0.00003 -0.01229 -0.04546 -0.06163 2.01503 A63 2.05421 -0.00215 -0.00604 -0.00322 -0.01402 2.04019 D1 -1.53237 0.00134 -0.01722 -0.13646 -0.15349 -1.68586 D2 1.59442 0.00161 -0.01429 -0.14232 -0.15654 1.43788 D3 2.85087 -0.00203 -0.00902 -0.14669 -0.15571 2.69516 D4 -0.30553 -0.00176 -0.00610 -0.15255 -0.15876 -0.46429 D5 0.51523 0.00271 0.03140 -0.17025 -0.13887 0.37636 D6 -2.64117 0.00299 0.03432 -0.17611 -0.14192 -2.78309 D7 0.13204 -0.01447 0.00421 0.35779 0.36164 0.49368 D8 -3.01602 -0.01532 -0.03538 0.29939 0.26527 -2.75076 D9 1.97361 0.01356 0.06776 0.35038 0.41717 2.39078 D10 -1.17446 0.01271 0.02817 0.29198 0.32080 -0.85366 D11 -2.00088 0.00387 0.04591 0.37152 0.41633 -1.58455 D12 1.13424 0.00302 0.00632 0.31312 0.31996 1.45420 D13 -1.77775 0.00440 0.01505 0.16916 0.18416 -1.59359 D14 1.38765 0.00622 0.01815 0.16493 0.18284 1.57049 D15 2.45967 0.00304 0.07580 0.16363 0.23920 2.69886 D16 -0.65812 0.00486 0.07889 0.15940 0.23788 -0.42025 D17 0.40149 -0.00273 -0.01166 0.17672 0.16562 0.56712 D18 -2.71630 -0.00091 -0.00856 0.17249 0.16430 -2.55200 D19 0.78348 0.00794 0.02048 0.14665 0.16590 0.94938 D20 -2.82273 0.00843 -0.00291 0.01442 0.01192 -2.81081 D21 2.93707 -0.00084 -0.03903 0.13577 0.09558 3.03265 D22 -0.66914 -0.00035 -0.06242 0.00353 -0.05840 -0.72754 D23 -1.28792 -0.00647 -0.01298 0.14330 0.13023 -1.15769 D24 1.38906 -0.00599 -0.03637 0.01106 -0.02375 1.36531 D25 3.12101 0.00080 0.00916 -0.00717 0.00216 3.12317 D26 0.00790 -0.00030 -0.03127 -0.00611 -0.03712 -0.02922 D27 -0.00556 -0.00001 0.00551 -0.00125 0.00418 -0.00138 D28 -3.11866 -0.00110 -0.03493 -0.00019 -0.03510 3.12942 D29 -3.12852 0.00025 0.00371 0.01166 0.01553 -3.11300 D30 0.03367 0.00040 -0.00291 0.01098 0.00815 0.04182 D31 -0.00189 0.00043 0.00662 0.00572 0.01237 0.01048 D32 -3.12287 0.00058 0.00000 0.00504 0.00498 -3.11789 D33 0.00965 -0.00037 -0.01461 -0.00328 -0.01784 -0.00818 D34 -3.12504 -0.00061 -0.02126 -0.00258 -0.02385 3.13429 D35 3.12176 0.00081 0.02712 -0.00453 0.02276 -3.13866 D36 -0.01293 0.00057 0.02047 -0.00383 0.01675 0.00382 D37 -0.00644 0.00045 0.01172 0.00339 0.01511 0.00867 D38 3.13299 0.00020 0.01000 -0.00162 0.00836 3.14134 D39 3.12825 0.00068 0.01837 0.00268 0.02112 -3.13381 D40 -0.01550 0.00044 0.01665 -0.00232 0.01437 -0.00114 D41 -0.00105 -0.00001 0.00046 0.00108 0.00148 0.00043 D42 3.12956 -0.00008 0.00274 -0.00055 0.00214 3.13171 D43 -3.14051 0.00023 0.00220 0.00603 0.00824 -3.13227 D44 -0.00989 0.00017 0.00448 0.00440 0.00890 -0.00099 D45 0.00522 -0.00043 -0.00965 -0.00562 -0.01528 -0.01007 D46 3.12550 -0.00034 -0.00224 -0.00485 -0.00708 3.11842 D47 -3.12545 -0.00035 -0.01193 -0.00401 -0.01597 -3.14142 D48 -0.00516 -0.00026 -0.00452 -0.00325 -0.00776 -0.01293 D49 3.11866 -0.00102 -0.02531 -0.06662 -0.08727 3.03139 D50 -0.04223 -0.00014 -0.00219 -0.06608 -0.06460 -0.10683 D51 -0.01607 -0.00017 0.01371 -0.00467 0.00898 -0.00709 D52 3.10622 0.00071 0.03683 -0.00413 0.03165 3.13788 D53 -3.07726 0.00007 -0.00747 0.04832 0.04699 -3.03027 D54 -0.01877 0.00223 0.07181 0.07817 0.15479 0.13603 D55 0.05902 -0.00079 -0.04706 0.00038 -0.04777 0.01125 D56 3.11751 0.00137 0.03221 0.03022 0.06004 -3.10563 D57 -0.02010 0.00061 0.01430 0.00212 0.01724 -0.00285 D58 3.13470 0.00019 0.00435 -0.00092 0.00337 3.13807 D59 3.14020 -0.00016 -0.00821 0.00163 -0.00483 3.13537 D60 0.01181 -0.00059 -0.01816 -0.00141 -0.01870 -0.00689 D61 0.01541 -0.00051 -0.01099 0.00485 -0.00667 0.00874 D62 -3.11975 -0.00073 -0.01760 -0.00074 -0.01880 -3.13855 D63 -3.13934 -0.00012 -0.00109 0.00789 0.00716 -3.13218 D64 0.00868 -0.00034 -0.00770 0.00230 -0.00496 0.00372 D65 0.02734 -0.00061 -0.02219 -0.00928 -0.03192 -0.00458 D66 -3.13239 -0.00032 -0.00893 -0.01352 -0.02192 3.12888 D67 -3.12063 -0.00039 -0.01562 -0.00372 -0.01984 -3.14048 D68 0.00282 -0.00010 -0.00236 -0.00797 -0.00984 -0.00702 D69 -0.06570 0.00137 0.05226 0.00681 0.06023 -0.00547 D70 -3.12694 -0.00042 -0.02429 -0.02206 -0.04467 3.11157 D71 3.09376 0.00111 0.03925 0.01095 0.05045 -3.13898 D72 0.03252 -0.00068 -0.03731 -0.01792 -0.05446 -0.02194 D73 -3.13076 0.00016 -0.00374 -0.00540 -0.00861 -3.13937 D74 0.00463 0.00049 -0.01602 0.01915 0.00383 0.00846 D75 -0.01628 -0.00092 -0.00211 -0.00062 -0.00289 -0.01917 D76 3.11912 -0.00059 -0.01439 0.02393 0.00955 3.12867 D77 3.13813 -0.00119 -0.00917 0.00963 0.00097 3.13910 D78 0.00770 -0.00141 -0.00950 0.01013 0.00100 0.00871 D79 0.01891 0.00081 -0.00419 0.00549 0.00135 0.02026 D80 -3.11152 0.00059 -0.00452 0.00599 0.00138 -3.11014 D81 0.00951 0.00047 0.00090 -0.00447 -0.00348 0.00603 D82 3.13741 0.00053 0.00499 -0.00280 0.00214 3.13955 D83 -3.12569 0.00011 0.01328 -0.02985 -0.01615 3.14135 D84 0.00221 0.00017 0.01737 -0.02818 -0.01052 -0.00832 D85 -0.00607 0.00044 0.00757 0.00480 0.01239 0.00632 D86 3.12363 0.00019 0.00938 0.00863 0.01794 3.14157 D87 -3.13394 0.00036 0.00346 0.00312 0.00674 -3.12719 D88 -0.00423 0.00012 0.00526 0.00695 0.01229 0.00805 D89 0.00839 -0.00050 -0.01350 0.00003 -0.01363 -0.00524 D90 3.12493 -0.00015 0.00477 0.00955 0.01441 3.13935 D91 -3.12146 -0.00023 -0.01517 -0.00373 -0.01902 -3.14048 D92 -0.00492 0.00012 0.00311 0.00579 0.00902 0.00411 D93 -0.01426 -0.00029 0.01115 -0.00508 0.00603 -0.00823 D94 3.11550 0.00009 0.01222 -0.00562 0.00671 3.12221 D95 -3.13030 -0.00065 -0.00763 -0.01489 -0.02249 3.13039 D96 -0.00054 -0.00027 -0.00657 -0.01543 -0.02181 -0.02236 Item Value Threshold Converged? Maximum Force 0.061601 0.000450 NO RMS Force 0.010535 0.000300 NO Maximum Displacement 1.838079 0.001800 NO RMS Displacement 0.482825 0.001200 NO Predicted change in Energy=-3.536621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.217826 0.049837 -0.082633 2 6 0 0.040143 -0.150163 1.740209 3 6 0 1.130852 -0.689570 2.442992 4 6 0 1.069788 -0.846987 3.828521 5 6 0 -0.074650 -0.459481 4.528258 6 6 0 -1.162293 0.076606 3.836034 7 6 0 -1.109526 0.225522 2.450316 8 1 0 -1.972558 0.624169 1.923954 9 1 0 -2.060161 0.372030 4.372674 10 1 0 -0.123997 -0.581572 5.607236 11 1 0 1.917392 -1.271744 4.360040 12 1 0 2.010192 -0.986930 1.879935 13 6 0 0.722898 1.767170 -0.472206 14 6 0 1.466632 2.541675 0.431271 15 6 0 1.946304 3.795354 0.051998 16 6 0 1.693789 4.288710 -1.229854 17 6 0 0.949241 3.527798 -2.131248 18 6 0 0.463172 2.274998 -1.754276 19 1 0 -0.140451 1.701914 -2.455828 20 1 0 0.737886 3.908971 -3.126836 21 1 0 2.071631 5.264786 -1.522588 22 1 0 2.518509 4.388701 0.760373 23 1 0 1.672380 2.164152 1.426514 24 6 0 -1.548904 -0.011434 -0.671397 25 6 0 -2.071577 -1.264485 -1.030864 26 6 0 -3.384276 -1.382508 -1.482027 27 6 0 -4.193997 -0.246903 -1.587906 28 6 0 -3.680991 1.004220 -1.247788 29 6 0 -2.362776 1.121147 -0.796340 30 1 0 -1.965528 2.104541 -0.550482 31 1 0 -4.303126 1.892006 -1.329260 32 1 0 -5.218036 -0.339469 -1.939955 33 1 0 -3.776777 -2.357712 -1.759119 34 1 0 -1.443986 -2.149357 -0.949228 35 6 0 1.430769 -0.988257 -0.645065 36 1 0 1.342303 -2.045349 -0.403534 37 1 0 1.844150 -0.739298 -1.619392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.842370 0.000000 3 C 2.785519 1.405172 0.000000 4 C 4.102104 2.430387 1.395780 0.000000 5 C 4.648146 2.807502 2.419610 1.396256 0.000000 6 C 4.154683 2.426882 2.790359 2.415629 1.396256 7 C 2.865059 1.402544 2.420070 2.792693 2.420339 8 H 3.025563 2.164328 3.409760 3.879116 3.399816 9 H 5.014259 3.407907 3.877271 3.402746 2.158210 10 H 5.734992 3.894477 3.405694 2.158563 1.086985 11 H 4.936846 3.412554 2.152359 1.086906 2.157847 12 H 2.852917 2.144947 1.085678 2.168164 3.411508 13 C 1.831966 3.006178 3.834107 5.044840 5.531610 14 C 2.834232 3.315748 3.821088 4.814751 5.307334 15 C 4.127307 4.695808 5.147461 6.048284 6.498060 16 C 4.632778 5.591012 6.212082 7.235463 7.669977 17 C 4.102195 5.416829 6.224374 7.394059 7.829161 18 C 2.793910 4.274552 5.181845 6.425138 6.872908 19 H 2.913722 4.590156 5.597663 6.888731 7.311184 20 H 4.942727 6.375856 7.233532 8.432454 8.851218 21 H 5.718896 6.640367 7.215625 8.184854 8.601541 22 H 4.982926 5.263427 5.526811 6.238971 6.665306 23 H 2.977177 2.849325 3.077370 3.898681 4.422260 24 C 1.863258 2.891394 4.164177 5.273041 5.423152 25 C 2.804987 3.657858 4.759596 5.801388 5.961509 26 C 4.121293 4.860877 6.022650 6.951790 6.923086 27 C 4.670983 5.386432 6.693139 7.576623 7.377105 28 C 4.179618 4.909945 6.296396 7.194844 6.964971 29 C 2.883850 3.718108 5.096803 6.086492 6.007100 30 H 3.034423 3.788624 5.133761 6.091004 5.995267 31 H 5.038518 5.697023 7.100882 7.935552 7.597368 32 H 5.757586 6.420895 7.722770 8.548077 8.264781 33 H 4.956182 5.629160 6.672724 7.549384 7.539239 34 H 2.889473 3.665036 4.501991 5.553568 5.893523 35 C 1.692690 2.885442 3.116930 4.490349 5.413793 36 H 2.399423 3.143722 3.159993 4.406884 5.370783 37 H 2.372613 3.858555 4.124831 5.503725 6.446215 6 7 8 9 10 6 C 0.000000 7 C 1.394695 0.000000 8 H 2.147651 1.086646 0.000000 9 H 1.086933 2.149565 2.463225 0.000000 10 H 2.156018 3.404235 4.293898 2.486409 0.000000 11 H 3.402513 3.879573 4.965956 4.303845 2.489801 12 H 3.875835 3.395294 4.296496 4.962690 4.314146 13 C 4.997288 3.778306 3.783321 5.758880 6.572172 14 C 4.957845 4.009701 4.211052 5.716667 6.251031 15 C 6.149097 5.275768 5.377556 6.814627 7.369145 16 C 7.180686 6.157250 6.067740 7.798772 8.588934 17 C 7.209560 6.011179 5.780366 7.830477 8.827394 18 C 6.223073 4.934808 4.710350 6.894056 7.918120 19 H 6.578245 5.214316 4.868330 7.216808 8.380190 20 H 8.171858 6.934360 6.606581 8.751095 9.858592 21 H 8.129595 7.162256 7.054747 8.704303 9.478137 22 H 6.449974 5.774999 5.974555 7.081425 7.428225 23 H 4.266029 3.541957 3.988053 5.081674 5.314547 24 C 4.524837 3.161375 2.705424 5.084396 6.463486 25 C 5.129524 3.906953 3.508243 5.645931 6.951533 26 C 5.945418 4.819084 4.197666 6.253735 7.844015 27 C 6.222139 5.103370 4.245788 6.361199 8.273269 28 C 5.748874 4.571080 3.622586 5.883566 7.884053 29 C 4.898073 3.593544 2.792715 5.231774 6.994082 30 H 4.898901 3.642559 2.883467 5.219963 6.965912 31 H 6.311954 5.221249 4.197899 6.312944 8.467507 32 H 7.069952 6.039334 5.137268 7.094202 9.108675 33 H 6.638310 5.613080 5.070684 6.927997 8.411936 34 H 5.285167 4.160386 4.028275 5.921123 6.869319 35 C 5.285655 4.184225 4.558772 6.262162 6.455537 36 H 5.361868 4.394631 4.850961 6.342921 6.357833 37 H 6.282203 5.120313 5.383456 7.237648 7.491504 11 12 13 14 15 11 H 0.000000 12 H 2.498130 0.000000 13 C 5.832017 3.843796 0.000000 14 C 5.493685 3.852939 1.403306 0.000000 15 C 6.650981 5.120125 2.425910 1.394863 0.000000 16 C 7.887684 6.132151 2.806212 2.421377 1.396534 17 C 8.130789 6.131718 2.429703 2.794035 2.415011 18 C 7.216578 5.122591 1.403228 2.419641 2.788151 19 H 7.715790 5.536604 2.164343 3.409288 3.876367 20 H 9.180651 7.117329 3.410952 3.880810 3.402670 21 H 8.795188 7.117928 3.893033 3.405719 2.157373 22 H 6.734952 5.514456 3.408210 2.150875 1.086865 23 H 4.524487 3.201410 2.159688 1.084143 2.150616 24 C 6.238506 4.486430 2.892091 4.102157 5.218372 25 C 6.706249 5.021018 4.160784 5.398482 6.551177 26 C 7.889848 6.368638 5.273432 6.526195 7.588054 27 C 8.589380 7.146015 5.429285 6.625402 7.532093 28 C 8.244370 6.792414 4.536282 5.628590 6.414539 29 C 7.115759 5.543400 3.169194 4.264890 5.141909 30 H 7.112636 5.592000 2.710642 3.596477 4.303982 31 H 9.004015 7.644945 5.100101 6.067259 6.677273 32 H 9.564174 8.201101 6.472010 7.655618 8.508372 33 H 8.428938 6.972142 6.238419 7.503008 8.596163 34 H 6.344872 4.613756 4.501346 5.690628 6.916364 35 C 5.036690 2.590628 2.850148 3.690556 4.861544 36 H 4.860127 2.603950 3.863118 4.664027 5.889494 37 H 6.003538 3.512005 2.975840 3.887482 4.833947 16 17 18 19 20 16 C 0.000000 17 C 1.394937 0.000000 18 C 2.417534 1.395663 0.000000 19 H 3.399847 2.150961 1.088559 0.000000 20 H 2.157891 1.086812 2.151570 2.468366 0.000000 21 H 1.086822 2.155773 3.402889 4.296313 2.488116 22 H 2.156656 3.400769 3.874998 4.963148 4.302459 23 H 3.401543 3.878160 3.404687 4.309593 4.964944 24 C 5.414625 4.571439 3.232468 2.846664 5.160248 25 C 6.712344 5.770803 4.413188 3.815665 6.249067 26 C 7.616630 6.581183 5.315481 4.580868 6.906329 27 C 7.440834 6.402850 5.298763 4.580657 6.630465 28 C 6.298925 5.346774 4.364114 3.805465 5.612030 29 C 5.164989 4.306205 3.199218 2.833711 4.776743 30 H 4.315408 3.608374 2.716019 2.668962 4.147532 31 H 6.458875 5.559349 4.800512 4.316614 5.719373 32 H 8.348510 7.282009 6.256680 5.496839 7.411541 33 H 8.624508 7.557311 6.280064 5.494437 7.843733 34 H 7.167502 6.273340 4.884698 4.336051 6.797491 35 C 5.315782 4.778636 3.579865 3.603417 5.533726 36 H 6.397394 5.848030 4.611158 4.522438 6.575380 37 H 5.045316 4.389870 3.318324 3.255423 5.010250 21 22 23 24 25 21 H 0.000000 22 H 2.485787 0.000000 23 H 4.297736 2.471497 0.000000 24 C 6.455331 6.160763 4.417134 0.000000 25 C 7.748507 7.499063 5.640166 1.404472 0.000000 26 C 8.599715 8.554419 6.827018 2.430135 1.393074 27 C 8.345124 8.488874 7.022413 2.809262 2.418768 28 C 7.163840 7.343107 6.095565 2.430961 2.790034 29 C 6.112377 6.076776 4.723497 1.400264 2.414755 30 H 5.218314 5.200223 4.140826 2.159987 3.404754 31 H 7.214607 7.558753 6.585971 3.411980 3.877149 32 H 9.204408 9.460523 8.067159 3.896072 3.403279 33 H 9.610531 9.565174 7.764587 3.413441 2.152488 34 H 8.225438 7.833920 5.827713 2.158451 1.087903 35 C 6.346756 5.663048 3.779881 3.135813 3.534342 36 H 7.431170 6.643429 4.601948 3.545086 3.557790 37 H 6.009172 5.693366 4.211540 3.597401 3.994384 26 27 28 29 30 26 C 0.000000 27 C 1.398735 0.000000 28 C 2.416480 1.394332 0.000000 29 C 2.789609 2.418989 1.398273 0.000000 30 H 3.878161 3.401707 2.154009 1.088722 0.000000 31 H 3.404419 2.157252 1.087131 2.154805 2.473061 32 H 2.158774 1.086813 2.155714 3.404962 4.299143 33 H 1.087133 2.158449 3.401943 3.876700 4.965191 34 H 2.153290 3.404380 3.877934 3.400550 4.304259 35 C 4.903121 5.751222 5.519359 4.343208 4.594472 36 H 4.893164 5.940351 5.936843 4.889642 5.308947 37 H 5.269633 6.058273 5.805611 4.672996 4.872744 31 32 33 34 35 31 H 0.000000 32 H 2.487869 0.000000 33 H 4.303711 2.486611 0.000000 34 H 4.965049 4.301243 2.478154 0.000000 35 C 6.453029 6.804725 5.498641 3.115266 0.000000 36 H 6.944825 6.950443 5.304730 2.841127 1.087937 37 H 6.693051 7.080755 5.850949 3.639949 1.087280 36 37 36 H 0.000000 37 H 1.853626 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.042788 0.084786 0.941880 2 6 0 -1.701578 0.289721 0.166805 3 6 0 -2.636677 1.094871 0.838990 4 6 0 -3.904107 1.309136 0.295012 5 6 0 -4.248611 0.731318 -0.928497 6 6 0 -3.324433 -0.070346 -1.601372 7 6 0 -2.060736 -0.295805 -1.056017 8 1 0 -1.360701 -0.939695 -1.581524 9 1 0 -3.588485 -0.531066 -2.549759 10 1 0 -5.235273 0.896943 -1.353469 11 1 0 -4.621059 1.928388 0.827808 12 1 0 -2.349948 1.532726 1.790181 13 6 0 1.139694 1.271136 0.199983 14 6 0 0.718895 2.501046 -0.328710 15 6 0 1.657876 3.435338 -0.765809 16 6 0 3.023503 3.156642 -0.678057 17 6 0 3.449472 1.933424 -0.160238 18 6 0 2.513249 0.993711 0.273699 19 1 0 2.855771 0.031348 0.649860 20 1 0 4.509898 1.703353 -0.099201 21 1 0 3.752141 3.888316 -1.017061 22 1 0 1.321437 4.383612 -1.176737 23 1 0 -0.339085 2.728231 -0.395276 24 6 0 0.523793 -1.553979 0.259850 25 6 0 0.222115 -2.706997 1.002871 26 6 0 0.617969 -3.964548 0.552845 27 6 0 1.329005 -4.088606 -0.645277 28 6 0 1.646828 -2.949362 -1.383704 29 6 0 1.249885 -1.687730 -0.929956 30 1 0 1.518463 -0.802555 -1.504106 31 1 0 2.201013 -3.037020 -2.314860 32 1 0 1.637641 -5.069897 -0.995953 33 1 0 0.380150 -4.849425 1.137903 34 1 0 -0.331010 -2.613316 1.934970 35 6 0 -0.150932 0.425598 2.596375 36 1 0 -0.891855 -0.120199 3.176672 37 1 0 0.791448 0.651060 3.089595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3330769 0.3186017 0.2009882 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1561.5813480349 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.78D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.991694 -0.004463 0.011634 0.128012 Ang= -14.78 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.987768 -0.030703 0.012763 -0.152347 Ang= -17.94 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.54923363 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0080 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 15 0.005479590 -0.001471669 0.002305594 2 6 0.002401620 -0.001147156 0.000072942 3 6 -0.001310490 0.000548868 0.000292524 4 6 -0.000120378 0.000028100 -0.000231769 5 6 0.000046993 -0.000283558 -0.000245008 6 6 -0.000544283 0.000074662 0.000169838 7 6 -0.001043955 0.000699789 -0.001107678 8 1 0.000749810 -0.000106332 -0.000018073 9 1 0.000152864 -0.000037146 0.000216949 10 1 0.000207028 0.000167166 0.000032298 11 1 -0.000054631 -0.000076726 0.000072544 12 1 0.000500499 0.000395204 0.000054593 13 6 0.000112664 0.000840698 -0.001418184 14 6 -0.001241830 -0.001152347 -0.001970183 15 6 0.000083905 0.000459120 0.000542424 16 6 -0.000033923 0.000125428 0.000306589 17 6 -0.000268488 -0.000074939 -0.000387749 18 6 -0.000426970 0.000796597 -0.001207305 19 1 0.002147641 0.000502971 0.000754964 20 1 0.000387389 0.000063910 -0.000069353 21 1 -0.000005366 0.000011515 0.000106642 22 1 0.000018715 -0.000077490 -0.000035471 23 1 0.000380519 -0.000902167 0.000946895 24 6 -0.000571553 -0.002014041 -0.001331782 25 6 0.000293175 0.001212885 0.001773980 26 6 -0.001311123 0.000325551 -0.000377309 27 6 0.000230933 -0.001212308 -0.000316529 28 6 0.000706508 0.000560688 0.000621197 29 6 -0.002583543 0.002646766 0.000725578 30 1 -0.001730130 -0.001734391 0.000458255 31 1 -0.000070336 -0.000060961 -0.000453719 32 1 0.000006094 0.000018230 -0.000167684 33 1 -0.000085605 0.000011972 0.000348445 34 1 0.000773713 0.000438341 -0.001104735 35 6 -0.004172652 0.001601523 0.000699263 36 1 0.000851091 -0.000034374 -0.000275930 37 1 0.000044505 -0.001144381 0.000216947 ------------------------------------------------------------------- Cartesian Forces: Max 0.005479590 RMS 0.001091921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005451292 RMS 0.001062362 Search for a local minimum. Step number 26 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 22 23 25 26 24 DE= 9.96D-04 DEPred=-3.54D-03 R=-2.82D-01 Trust test=-2.82D-01 RLast= 1.03D+00 DXMaxT set to 4.24D-01 ITU= -1 0 1 -1 1 -1 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68625. Iteration 1 RMS(Cart)= 0.15231316 RMS(Int)= 0.00898661 Iteration 2 RMS(Cart)= 0.02402677 RMS(Int)= 0.00022305 Iteration 3 RMS(Cart)= 0.00045329 RMS(Int)= 0.00009061 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00009061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48157 -0.00081 -0.00426 0.00000 -0.00426 3.47732 R2 3.46191 0.00139 0.00507 0.00000 0.00507 3.46698 R3 3.52105 0.00405 0.01379 0.00000 0.01379 3.53484 R4 3.19872 -0.00282 -0.01431 0.00000 -0.01431 3.18441 R5 2.65539 -0.00099 -0.00091 0.00000 -0.00091 2.65448 R6 2.65042 0.00012 0.00043 0.00000 0.00043 2.65085 R7 2.63764 -0.00023 -0.00098 0.00000 -0.00098 2.63666 R8 2.05163 0.00027 0.00019 0.00000 0.00019 2.05182 R9 2.63854 -0.00011 0.00003 0.00000 0.00003 2.63857 R10 2.05395 0.00002 -0.00006 0.00000 -0.00006 2.05389 R11 2.63854 0.00011 -0.00041 0.00000 -0.00041 2.63813 R12 2.05410 0.00000 0.00001 0.00000 0.00001 2.05411 R13 2.63559 0.00027 0.00115 0.00000 0.00115 2.63674 R14 2.05401 -0.00003 -0.00012 0.00000 -0.00012 2.05388 R15 2.05346 -0.00063 -0.00227 0.00000 -0.00227 2.05120 R16 2.65186 -0.00174 -0.00223 0.00000 -0.00224 2.64962 R17 2.65172 0.00085 0.00134 0.00000 0.00132 2.65304 R18 2.63591 -0.00006 0.00193 0.00000 0.00193 2.63784 R19 2.04873 0.00126 0.00181 0.00000 0.00181 2.05054 R20 2.63907 -0.00022 -0.00185 0.00000 -0.00183 2.63723 R21 2.05388 -0.00006 -0.00005 0.00000 -0.00005 2.05382 R22 2.63605 0.00040 0.00222 0.00000 0.00224 2.63829 R23 2.05380 -0.00002 -0.00006 0.00000 -0.00006 2.05374 R24 2.63742 0.00045 -0.00167 0.00000 -0.00167 2.63575 R25 2.05378 0.00001 -0.00002 0.00000 -0.00002 2.05376 R26 2.05708 -0.00194 -0.00257 0.00000 -0.00257 2.05450 R27 2.65407 -0.00121 -0.00489 0.00000 -0.00489 2.64917 R28 2.64611 0.00321 0.00464 0.00000 0.00464 2.65075 R29 2.63253 0.00080 0.00341 0.00000 0.00341 2.63594 R30 2.05584 0.00001 0.00031 0.00000 0.00031 2.05615 R31 2.64323 -0.00111 -0.00320 0.00000 -0.00320 2.64003 R32 2.05438 -0.00007 -0.00006 0.00000 -0.00006 2.05432 R33 2.63491 0.00049 0.00332 0.00000 0.00332 2.63823 R34 2.05378 0.00005 0.00017 0.00000 0.00017 2.05395 R35 2.64235 -0.00016 -0.00271 0.00000 -0.00270 2.63965 R36 2.05438 0.00002 0.00009 0.00000 0.00009 2.05447 R37 2.05739 -0.00209 -0.00184 0.00000 -0.00184 2.05555 R38 2.05590 -0.00010 -0.00254 0.00000 -0.00254 2.05336 R39 2.05466 -0.00044 -0.00243 0.00000 -0.00243 2.05224 A1 1.91639 -0.00095 -0.00418 0.00000 -0.00417 1.91221 A2 1.79017 -0.00145 0.01024 0.00000 0.01025 1.80043 A3 1.90846 0.00140 -0.00182 0.00000 -0.00181 1.90665 A4 1.79779 0.00270 -0.00919 0.00000 -0.00922 1.78856 A5 1.88251 -0.00064 0.02229 0.00000 0.02229 1.90480 A6 2.15831 -0.00114 -0.01803 0.00000 -0.01805 2.14026 A7 2.05065 0.00244 0.00151 0.00000 0.00151 2.05216 A8 2.15425 -0.00284 -0.00172 0.00000 -0.00172 2.15253 A9 2.07815 0.00040 0.00026 0.00000 0.00026 2.07841 A10 2.10111 -0.00015 -0.00002 0.00000 -0.00002 2.10109 A11 2.06513 0.00023 0.00292 0.00000 0.00292 2.06805 A12 2.11690 -0.00008 -0.00291 0.00000 -0.00291 2.11398 A13 2.09674 0.00013 0.00021 0.00000 0.00021 2.09695 A14 2.08908 0.00002 0.00036 0.00000 0.00036 2.08943 A15 2.09737 -0.00015 -0.00056 0.00000 -0.00056 2.09681 A16 2.09045 0.00017 0.00053 0.00000 0.00053 2.09099 A17 2.09844 -0.00021 -0.00113 0.00000 -0.00113 2.09731 A18 2.09426 0.00005 0.00062 0.00000 0.00062 2.09488 A19 2.09914 -0.00047 -0.00089 0.00000 -0.00089 2.09825 A20 2.09793 -0.00003 -0.00079 0.00000 -0.00079 2.09714 A21 2.08607 0.00050 0.00169 0.00000 0.00169 2.08776 A22 2.10070 -0.00007 -0.00005 0.00000 -0.00005 2.10065 A23 2.09907 -0.00036 -0.00150 0.00000 -0.00150 2.09757 A24 2.08334 0.00044 0.00155 0.00000 0.00155 2.08489 A25 2.12538 -0.00514 -0.00342 0.00000 -0.00330 2.12208 A26 2.07432 0.00545 0.00690 0.00000 0.00702 2.08134 A27 2.07898 -0.00034 -0.00101 0.00000 -0.00096 2.07802 A28 2.09815 0.00101 0.00216 0.00000 0.00213 2.10028 A29 2.09372 -0.00088 -0.00003 0.00000 -0.00001 2.09371 A30 2.09131 -0.00014 -0.00213 0.00000 -0.00212 2.08919 A31 2.10008 -0.00035 -0.00140 0.00000 -0.00140 2.09868 A32 2.08805 0.00014 0.00026 0.00000 0.00026 2.08831 A33 2.09506 0.00021 0.00114 0.00000 0.00114 2.09619 A34 2.09086 -0.00005 -0.00040 0.00000 -0.00039 2.09047 A35 2.09629 -0.00007 0.00042 0.00000 0.00041 2.09670 A36 2.09602 0.00012 -0.00001 0.00000 -0.00001 2.09601 A37 2.09555 -0.00009 0.00106 0.00000 0.00105 2.09660 A38 2.09952 -0.00019 -0.00186 0.00000 -0.00185 2.09767 A39 2.08809 0.00029 0.00081 0.00000 0.00081 2.08890 A40 2.10270 -0.00018 -0.00042 0.00000 -0.00044 2.10226 A41 2.09548 0.00016 0.00010 0.00000 0.00014 2.09563 A42 2.08474 0.00003 0.00050 0.00000 0.00054 2.08528 A43 2.05227 -0.00354 -0.00656 0.00000 -0.00656 2.04571 A44 2.15641 0.00493 0.00603 0.00000 0.00603 2.16244 A45 2.07429 -0.00138 0.00047 0.00000 0.00047 2.07476 A46 2.10500 0.00120 0.00121 0.00000 0.00122 2.10622 A47 2.08494 -0.00107 -0.00728 0.00000 -0.00725 2.07769 A48 2.09323 -0.00012 0.00598 0.00000 0.00600 2.09923 A49 2.09581 0.00001 -0.00134 0.00000 -0.00135 2.09446 A50 2.09296 -0.00000 0.00033 0.00000 0.00033 2.09329 A51 2.09438 -0.00000 0.00101 0.00000 0.00101 2.09540 A52 2.09098 -0.00011 0.00069 0.00000 0.00069 2.09167 A53 2.09535 0.00006 0.00069 0.00000 0.00069 2.09604 A54 2.09683 0.00005 -0.00140 0.00000 -0.00140 2.09544 A55 2.09514 0.00031 0.00042 0.00000 0.00042 2.09557 A56 2.09893 -0.00040 -0.00228 0.00000 -0.00228 2.09666 A57 2.08911 0.00009 0.00185 0.00000 0.00185 2.09096 A58 2.10496 -0.00002 -0.00141 0.00000 -0.00142 2.10354 A59 2.09250 0.00072 0.00177 0.00000 0.00177 2.09427 A60 2.08567 -0.00070 -0.00035 0.00000 -0.00035 2.08532 A61 2.05314 0.00077 0.00870 0.00000 0.00937 2.06251 A62 2.01503 0.00091 0.03380 0.00000 0.03447 2.04950 A63 2.04019 -0.00125 0.00544 0.00000 0.00622 2.04640 D1 -1.68586 0.00110 0.09343 0.00000 0.09342 -1.59244 D2 1.43788 0.00095 0.09755 0.00000 0.09754 1.53542 D3 2.69516 -0.00093 0.10062 0.00000 0.10062 2.79578 D4 -0.46429 -0.00107 0.10473 0.00000 0.10474 -0.35955 D5 0.37636 0.00059 0.11700 0.00000 0.11700 0.49336 D6 -2.78309 0.00045 0.12111 0.00000 0.12112 -2.66197 D7 0.49368 -0.00026 -0.24527 0.00000 -0.24526 0.24842 D8 -2.75076 -0.00059 -0.20649 0.00000 -0.20650 -2.95726 D9 2.39078 -0.00100 -0.23946 0.00000 -0.23946 2.15132 D10 -0.85366 -0.00132 -0.20068 0.00000 -0.20070 -1.05436 D11 -1.58455 -0.00103 -0.25398 0.00000 -0.25396 -1.83851 D12 1.45420 -0.00135 -0.21520 0.00000 -0.21520 1.23900 D13 -1.59359 -0.00103 -0.11598 0.00000 -0.11598 -1.70956 D14 1.57049 -0.00159 -0.11294 0.00000 -0.11293 1.45755 D15 2.69886 -0.00043 -0.11177 0.00000 -0.11180 2.58706 D16 -0.42025 -0.00099 -0.10873 0.00000 -0.10876 -0.52900 D17 0.56712 -0.00127 -0.12171 0.00000 -0.12169 0.44543 D18 -2.55200 -0.00183 -0.11867 0.00000 -0.11864 -2.67064 D19 0.94938 -0.00064 -0.09970 0.00000 -0.09958 0.84980 D20 -2.81081 -0.00041 -0.01020 0.00000 -0.01031 -2.82111 D21 3.03265 -0.00137 -0.09256 0.00000 -0.09248 2.94017 D22 -0.72754 -0.00114 -0.00306 0.00000 -0.00321 -0.73074 D23 -1.15769 0.00099 -0.09834 0.00000 -0.09820 -1.25589 D24 1.36531 0.00122 -0.00884 0.00000 -0.00892 1.35639 D25 3.12317 0.00001 0.00485 0.00000 0.00485 3.12802 D26 -0.02922 0.00019 0.00386 0.00000 0.00386 -0.02535 D27 -0.00138 0.00019 0.00094 0.00000 0.00094 -0.00044 D28 3.12942 0.00036 -0.00005 0.00000 -0.00005 3.12937 D29 -3.11300 -0.00004 -0.00809 0.00000 -0.00810 -3.12109 D30 0.04182 -0.00006 -0.00760 0.00000 -0.00760 0.03422 D31 0.01048 -0.00016 -0.00391 0.00000 -0.00391 0.00657 D32 -3.11789 -0.00019 -0.00342 0.00000 -0.00342 -3.12131 D33 -0.00818 -0.00009 0.00215 0.00000 0.00215 -0.00604 D34 3.13429 -0.00001 0.00167 0.00000 0.00167 3.13597 D35 -3.13866 -0.00027 0.00312 0.00000 0.00312 -3.13554 D36 0.00382 -0.00019 0.00265 0.00000 0.00265 0.00647 D37 0.00867 -0.00003 -0.00227 0.00000 -0.00227 0.00640 D38 3.14134 0.00016 0.00117 0.00000 0.00117 -3.14067 D39 -3.13381 -0.00012 -0.00180 0.00000 -0.00180 -3.13561 D40 -0.00114 0.00007 0.00165 0.00000 0.00165 0.00051 D41 0.00043 0.00006 -0.00070 0.00000 -0.00070 -0.00027 D42 3.13171 0.00012 0.00042 0.00000 0.00042 3.13213 D43 -3.13227 -0.00013 -0.00413 0.00000 -0.00413 -3.13640 D44 -0.00099 -0.00006 -0.00301 0.00000 -0.00301 -0.00400 D45 -0.01007 0.00005 0.00382 0.00000 0.00382 -0.00625 D46 3.11842 0.00006 0.00331 0.00000 0.00331 3.12173 D47 -3.14142 -0.00002 0.00272 0.00000 0.00272 -3.13870 D48 -0.01293 -0.00000 0.00221 0.00000 0.00221 -0.01072 D49 3.03139 0.00047 0.04240 0.00000 0.04245 3.07384 D50 -0.10683 0.00032 0.04281 0.00000 0.04286 -0.06397 D51 -0.00709 0.00046 0.00331 0.00000 0.00330 -0.00379 D52 3.13788 0.00031 0.00373 0.00000 0.00371 3.14159 D53 -3.03027 0.00029 -0.03740 0.00000 -0.03736 -3.06763 D54 0.13603 -0.00035 -0.05661 0.00000 -0.05657 0.07946 D55 0.01125 -0.00032 0.00026 0.00000 0.00026 0.01151 D56 -3.10563 -0.00097 -0.01894 0.00000 -0.01895 -3.12459 D57 -0.00285 -0.00023 -0.00195 0.00000 -0.00194 -0.00479 D58 3.13807 -0.00013 0.00070 0.00000 0.00070 3.13876 D59 3.13537 -0.00008 -0.00236 0.00000 -0.00234 3.13303 D60 -0.00689 0.00002 0.00028 0.00000 0.00029 -0.00660 D61 0.00874 -0.00014 -0.00301 0.00000 -0.00302 0.00572 D62 -3.13855 0.00013 0.00074 0.00000 0.00074 -3.13781 D63 -3.13218 -0.00024 -0.00567 0.00000 -0.00567 -3.13785 D64 0.00372 0.00003 -0.00192 0.00000 -0.00191 0.00180 D65 -0.00458 0.00028 0.00658 0.00000 0.00657 0.00199 D66 3.12888 0.00049 0.00888 0.00000 0.00888 3.13776 D67 -3.14048 0.00001 0.00282 0.00000 0.00282 -3.13766 D68 -0.00702 0.00022 0.00512 0.00000 0.00513 -0.00189 D69 -0.00547 -0.00005 -0.00522 0.00000 -0.00521 -0.01068 D70 3.11157 0.00059 0.01387 0.00000 0.01388 3.12545 D71 -3.13898 -0.00025 -0.00749 0.00000 -0.00750 3.13671 D72 -0.02194 0.00039 0.01159 0.00000 0.01160 -0.01034 D73 -3.13937 -0.00024 0.00332 0.00000 0.00334 -3.13604 D74 0.00846 -0.00090 -0.01370 0.00000 -0.01372 -0.00526 D75 -0.01917 0.00038 0.00053 0.00000 0.00053 -0.01864 D76 3.12867 -0.00028 -0.01650 0.00000 -0.01653 3.11214 D77 3.13910 0.00004 -0.00700 0.00000 -0.00700 3.13210 D78 0.00871 -0.00023 -0.00725 0.00000 -0.00725 0.00145 D79 0.02026 -0.00050 -0.00382 0.00000 -0.00383 0.01643 D80 -3.11014 -0.00077 -0.00408 0.00000 -0.00408 -3.11422 D81 0.00603 0.00000 0.00301 0.00000 0.00301 0.00904 D82 3.13955 -0.00011 0.00198 0.00000 0.00199 3.14154 D83 3.14135 0.00066 0.02026 0.00000 0.02023 -3.12160 D84 -0.00832 0.00055 0.01923 0.00000 0.01920 0.01089 D85 0.00632 -0.00025 -0.00327 0.00000 -0.00328 0.00304 D86 3.14157 -0.00017 -0.00583 0.00000 -0.00583 3.13574 D87 -3.12719 -0.00013 -0.00224 0.00000 -0.00225 -3.12944 D88 0.00805 -0.00005 -0.00480 0.00000 -0.00480 0.00325 D89 -0.00524 0.00014 0.00002 0.00000 0.00002 -0.00521 D90 3.13935 0.00010 -0.00659 0.00000 -0.00659 3.13275 D91 -3.14048 0.00006 0.00257 0.00000 0.00257 -3.13791 D92 0.00411 0.00002 -0.00404 0.00000 -0.00405 0.00006 D93 -0.00823 0.00024 0.00357 0.00000 0.00357 -0.00465 D94 3.12221 0.00052 0.00384 0.00000 0.00384 3.12605 D95 3.13039 0.00027 0.01016 0.00000 0.01016 3.14055 D96 -0.02236 0.00055 0.01043 0.00000 0.01043 -0.01193 Item Value Threshold Converged? Maximum Force 0.005451 0.000450 NO RMS Force 0.001062 0.000300 NO Maximum Displacement 0.777647 0.001800 NO RMS Displacement 0.167449 0.001200 NO Predicted change in Energy=-6.402687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.200285 0.017663 -0.093687 2 6 0 0.064548 -0.158182 1.732972 3 6 0 1.199612 -0.605057 2.429450 4 6 0 1.166652 -0.743861 3.817399 5 6 0 0.004651 -0.431889 4.525917 6 6 0 -1.127640 0.012382 3.840742 7 6 0 -1.100974 0.145522 2.452059 8 1 0 -1.994133 0.474205 1.930112 9 1 0 -2.037954 0.248406 4.385631 10 1 0 -0.021124 -0.539081 5.607301 11 1 0 2.049535 -1.095522 4.344792 12 1 0 2.092858 -0.848397 1.862169 13 6 0 0.733460 1.723372 -0.508669 14 6 0 1.256711 2.586503 0.464546 15 6 0 1.729196 3.850019 0.105678 16 6 0 1.689926 4.262832 -1.226854 17 6 0 1.169406 3.409858 -2.201866 18 6 0 0.687999 2.150278 -1.845342 19 1 0 0.271062 1.500532 -2.610843 20 1 0 1.132307 3.725887 -3.241044 21 1 0 2.061518 5.245597 -1.504722 22 1 0 2.130063 4.511085 0.869556 23 1 0 1.298805 2.271461 1.502050 24 6 0 -1.583537 0.003649 -0.656498 25 6 0 -2.097445 -1.212472 -1.127902 26 6 0 -3.416670 -1.303291 -1.571842 27 6 0 -4.237248 -0.172702 -1.559722 28 6 0 -3.732458 1.047299 -1.106010 29 6 0 -2.411887 1.135658 -0.659408 30 1 0 -2.024031 2.094130 -0.321624 31 1 0 -4.364462 1.931899 -1.102291 32 1 0 -5.263779 -0.240555 -1.910418 33 1 0 -3.802734 -2.252421 -1.935017 34 1 0 -1.448903 -2.085781 -1.152801 35 6 0 1.344511 -1.075213 -0.673330 36 1 0 1.277665 -2.109423 -0.346792 37 1 0 1.756453 -0.891303 -1.661191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840117 0.000000 3 C 2.784360 1.404688 0.000000 4 C 4.100046 2.429503 1.395261 0.000000 5 C 4.645547 2.806963 2.419316 1.396270 0.000000 6 C 4.152487 2.427570 2.790892 2.415828 1.396039 7 C 2.861896 1.402770 2.420036 2.792361 2.420061 8 H 3.019878 2.162625 3.407954 3.877641 3.399169 9 H 5.012709 3.409168 3.877741 3.402496 2.157479 10 H 5.732387 3.893950 3.404892 2.157892 1.086990 11 H 4.935484 3.411800 2.152083 1.086872 2.157490 12 H 2.856093 2.146422 1.085776 2.166035 3.410225 13 C 1.834647 3.002107 3.777754 4.998976 5.524796 14 C 2.833125 3.250147 3.748355 4.726633 5.212780 15 C 4.130891 4.635171 5.052532 5.932711 6.391189 16 C 4.639457 5.563074 6.107808 7.126379 7.614127 17 C 4.109818 5.425364 6.129400 7.313340 7.834458 18 C 2.802535 4.303721 5.111504 6.377443 6.908508 19 H 2.922325 4.654322 5.540782 6.867436 7.398552 20 H 4.952317 6.400542 7.135553 8.354726 8.881689 21 H 5.725949 6.608432 7.102869 8.062218 8.534234 22 H 4.984247 5.178213 5.428989 6.101835 6.505332 23 H 2.971991 2.734937 3.023949 3.804007 4.257547 24 C 1.870554 2.907222 4.199943 5.304532 5.437780 25 C 2.803997 3.737693 4.888179 5.943898 6.082252 26 C 4.124587 4.934769 6.148815 7.096739 7.046093 27 C 4.677307 5.417334 6.757210 7.644723 7.422661 28 C 4.189441 4.891857 6.289283 7.172830 6.919002 29 C 2.897135 3.678347 5.061033 6.031611 5.931648 30 H 3.051434 3.695461 5.024529 5.946945 5.830520 31 H 5.051583 5.658912 7.061747 7.871230 7.506888 32 H 5.763956 6.455397 7.793763 8.626219 8.319818 33 H 4.956606 5.726767 6.840018 7.749893 7.717136 34 H 2.875069 3.786009 4.694646 5.774493 6.090650 35 C 1.685116 2.875681 3.141542 4.506448 5.407518 36 H 2.397771 3.099099 3.158596 4.383785 5.308293 37 H 2.388503 3.862688 4.138279 5.512218 6.446718 6 7 8 9 10 6 C 0.000000 7 C 1.395305 0.000000 8 H 2.148161 1.085447 0.000000 9 H 1.086869 2.151097 2.466269 0.000000 10 H 2.156205 3.404454 4.294326 2.486004 0.000000 11 H 3.402346 3.879218 4.964471 4.302950 2.488210 12 H 3.876506 3.396528 4.296206 4.963310 4.311683 13 C 5.030761 3.823699 3.866243 5.814675 6.564540 14 C 4.869284 3.932846 4.144596 5.629958 6.152241 15 C 6.069569 5.219067 5.346761 6.743963 7.252287 16 C 7.189265 6.186741 6.155682 7.843003 8.525945 17 C 7.302902 6.121237 5.974888 7.979791 8.831454 18 C 6.340244 5.068247 4.925150 7.062079 7.954709 19 H 6.767119 5.417704 5.177328 7.473288 8.472502 20 H 8.309584 7.086465 6.862137 8.961563 9.890075 21 H 8.132112 7.188062 7.142308 8.744933 9.401105 22 H 6.299119 5.657036 5.867723 6.921386 7.251069 23 H 4.057161 3.343811 3.775819 4.851985 5.147276 24 C 4.520296 3.148987 2.660932 5.068478 6.478493 25 C 5.208475 3.956416 3.493852 5.704100 7.080080 26 C 6.022185 4.863464 4.176934 6.308732 7.978335 27 C 6.234495 5.102144 4.198690 6.353067 8.323230 28 C 5.685638 4.516389 3.545172 5.802388 7.833208 29 C 4.812732 3.518535 2.705116 5.136094 6.913186 30 H 4.739459 3.513178 2.774052 5.056198 6.789520 31 H 6.212498 5.145377 4.115677 6.193874 8.365940 32 H 7.088544 6.042285 5.094226 7.091210 9.170095 33 H 6.756097 5.682964 5.064064 7.022762 8.609453 34 H 5.425953 4.253796 4.044150 6.039010 7.080241 35 C 5.260346 4.151945 4.508342 6.227851 6.449707 36 H 5.274750 4.310019 4.750167 6.240875 6.293175 37 H 6.277412 5.114560 5.369261 7.229144 7.490983 11 12 13 14 15 11 H 0.000000 12 H 2.495268 0.000000 13 C 5.764920 3.752710 0.000000 14 C 5.407605 3.801451 1.402118 0.000000 15 C 6.521586 5.029177 2.427249 1.395887 0.000000 16 C 7.738509 5.985740 2.807040 2.420452 1.395564 17 C 7.995737 5.958346 2.429239 2.792005 2.414926 18 C 7.120868 4.971048 1.403926 2.418534 2.789209 19 H 7.634351 5.370684 2.163932 3.407177 3.876303 20 H 9.035055 6.920226 3.411015 3.878798 3.401799 21 H 8.627094 6.962305 3.893832 3.405365 2.156726 22 H 6.596802 5.450753 3.409010 2.151928 1.086836 23 H 4.470051 3.239401 2.159400 1.085098 2.151031 24 C 6.278558 4.537130 2.889252 3.999361 5.133193 25 C 6.867423 5.160593 4.125125 5.312106 6.464806 26 C 8.057860 6.508015 5.245436 6.412321 7.473326 27 C 8.674015 7.227458 5.422892 6.472594 7.386088 28 C 8.230090 6.807207 4.556130 5.452303 6.257243 29 C 7.065725 5.530601 3.203332 4.102053 5.010157 30 H 6.967299 5.511460 2.788585 3.409364 4.165626 31 H 8.942894 7.629879 5.136602 5.872059 6.501618 32 H 9.661428 8.289873 6.464425 7.493298 8.348601 33 H 8.661609 7.151777 6.198262 7.400748 8.485662 34 H 6.591147 4.813028 4.437033 5.636169 6.849657 35 C 5.067447 2.653342 2.869246 3.835445 5.001274 36 H 4.861557 2.670999 3.874620 4.765547 5.993627 37 H 6.016597 3.539644 3.035019 4.106536 5.059911 16 17 18 19 20 16 C 0.000000 17 C 1.396121 0.000000 18 C 2.418527 1.394778 0.000000 19 H 3.399838 2.149374 1.087197 0.000000 20 H 2.157826 1.086804 2.151265 2.468016 0.000000 21 H 1.086792 2.156805 3.403465 4.295898 2.487521 22 H 2.156452 3.401352 3.876033 4.963113 4.302219 23 H 3.400802 3.877072 3.404821 4.308883 4.963872 24 C 5.401992 4.644257 3.343837 3.082153 5.283063 25 C 6.658298 5.761220 4.425100 3.894783 6.267700 26 C 7.561618 6.606270 5.371242 4.747664 6.983700 27 C 7.410544 6.517592 5.453061 4.922340 6.845288 28 C 6.305276 5.550753 4.615584 4.300944 5.949718 29 C 5.189035 4.514069 3.470617 3.337581 5.092685 30 H 4.395018 3.932492 3.111266 3.295502 4.598708 31 H 6.488789 5.832421 5.111475 4.893863 6.164992 32 H 8.312748 7.402455 6.414357 5.844352 7.642850 33 H 8.550984 7.540212 6.289553 5.580073 7.861330 34 H 7.082558 6.177227 4.794805 4.236249 6.693197 35 C 5.377772 4.741619 3.494054 3.397163 5.448739 36 H 6.445938 5.823701 4.553945 4.378465 6.515265 37 H 5.172831 4.374579 3.229043 2.971380 4.919750 21 22 23 24 25 21 H 0.000000 22 H 2.486243 0.000000 23 H 4.297428 2.471225 0.000000 24 C 6.440802 6.036278 4.255608 0.000000 25 C 7.690619 7.390587 5.530729 1.401882 0.000000 26 C 8.538324 8.398431 6.668086 2.430292 1.394877 27 C 8.308757 8.269336 6.782055 2.808754 2.417922 28 C 7.166228 7.090122 5.797772 2.430870 2.789321 29 C 6.133310 5.861787 4.441980 1.402717 2.414969 30 H 5.293691 4.951472 3.794531 2.162472 3.404276 31 H 7.241254 7.260802 6.242635 3.413272 3.876479 32 H 9.160918 9.218202 7.811701 3.895656 3.403326 33 H 9.528634 9.423838 7.635748 3.413107 2.154283 34 H 8.136092 7.772874 5.795144 2.151780 1.088069 35 C 6.415446 5.848446 3.991817 3.120527 3.474556 36 H 7.486758 6.785073 4.755083 3.570360 3.578550 37 H 6.146469 5.977463 4.496511 3.600817 3.903855 26 27 28 29 30 26 C 0.000000 27 C 1.397042 0.000000 28 C 2.417022 1.396091 0.000000 29 C 2.791164 2.419570 1.396843 0.000000 30 H 3.878783 3.401433 2.151706 1.087749 0.000000 31 H 3.403710 2.157492 1.087179 2.154691 2.472525 32 H 2.157743 1.086903 2.156522 3.404744 4.297789 33 H 1.087101 2.157517 3.402991 3.878236 4.965816 34 H 2.158701 3.405924 3.877241 3.398300 4.300381 35 C 4.850586 5.723308 5.519772 4.358746 4.638481 36 H 4.918066 5.969619 5.970146 4.923522 5.345249 37 H 5.190272 6.037478 5.847611 4.742067 4.999931 31 32 33 34 35 31 H 0.000000 32 H 2.486241 0.000000 33 H 4.303197 2.486537 0.000000 34 H 4.964351 4.304895 2.485991 0.000000 35 C 6.466769 6.774699 5.428794 3.009037 0.000000 36 H 6.981165 6.980551 5.324787 2.843305 1.086594 37 H 6.763759 7.054733 5.729938 3.458258 1.085997 36 37 36 H 0.000000 37 H 1.854913 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.046544 0.053900 0.958196 2 6 0 -1.725966 -0.035576 0.211490 3 6 0 -2.760912 0.665211 0.852531 4 6 0 -4.053597 0.650810 0.327640 5 6 0 -4.326369 -0.056079 -0.845167 6 6 0 -3.303156 -0.755395 -1.487753 7 6 0 -2.010707 -0.749445 -0.961999 8 1 0 -1.228681 -1.312587 -1.461500 9 1 0 -3.510984 -1.314772 -2.396152 10 1 0 -5.333141 -0.066816 -1.254852 11 1 0 -4.847317 1.192546 0.835403 12 1 0 -2.532289 1.205012 1.766454 13 6 0 0.878838 1.456912 0.222565 14 6 0 0.232617 2.451225 -0.525550 15 6 0 0.948164 3.549610 -1.005175 16 6 0 2.312782 3.670223 -0.738962 17 6 0 2.964001 2.683952 0.004233 18 6 0 2.253944 1.580516 0.477154 19 1 0 2.774708 0.811204 1.041920 20 1 0 4.027249 2.769323 0.212454 21 1 0 2.867354 4.527936 -1.110302 22 1 0 0.436604 4.312487 -1.586155 23 1 0 -0.829784 2.370351 -0.730982 24 6 0 0.823976 -1.431815 0.227566 25 6 0 0.880557 -2.591835 1.012695 26 6 0 1.517907 -3.739667 0.541577 27 6 0 2.117677 -3.737729 -0.720168 28 6 0 2.080378 -2.583984 -1.505377 29 6 0 1.439401 -1.436329 -1.032929 30 1 0 1.428663 -0.538209 -1.646496 31 1 0 2.552737 -2.574758 -2.484535 32 1 0 2.619428 -4.629595 -1.086469 33 1 0 1.554694 -4.632572 1.160573 34 1 0 0.428160 -2.582520 2.002212 35 6 0 -0.189650 0.296981 2.619536 36 1 0 -0.871287 -0.341706 3.174635 37 1 0 0.682757 0.670671 3.147410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3314302 0.3175373 0.2024523 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.8751855998 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.77D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999562 -0.002526 0.003060 0.029319 Ang= -3.39 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.995058 0.002053 -0.008338 -0.098921 Ang= 11.40 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.55032370 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0080 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 15 0.001974278 -0.000652052 0.000485367 2 6 0.000848843 -0.000318758 -0.000047171 3 6 -0.000343359 0.000163285 0.000137940 4 6 -0.000050313 0.000033795 -0.000028493 5 6 0.000042660 -0.000119377 -0.000073773 6 6 -0.000249997 0.000002907 -0.000003793 7 6 -0.000418946 0.000261232 -0.000326340 8 1 0.000244769 0.000036852 -0.000019291 9 1 0.000061821 0.000005437 0.000073452 10 1 0.000073443 0.000063758 0.000012568 11 1 -0.000017120 -0.000052195 0.000016894 12 1 0.000122529 0.000106576 -0.000032877 13 6 0.000114599 0.000399407 0.000337526 14 6 -0.000277467 -0.000245089 -0.000802668 15 6 0.000035779 0.000086924 0.000182267 16 6 0.000029106 0.000025185 0.000069018 17 6 -0.000011946 -0.000102931 -0.000207547 18 6 -0.000599290 -0.000159652 -0.000351205 19 1 0.000138302 0.000167319 0.000318524 20 1 0.000088175 0.000042741 0.000006377 21 1 -0.000048246 0.000017632 0.000033660 22 1 -0.000014528 -0.000019197 0.000005900 23 1 0.000098292 -0.000262051 0.000332378 24 6 -0.000211670 -0.000802946 -0.000871335 25 6 0.000062673 0.000368882 0.000746999 26 6 -0.000475260 0.000088666 -0.000090473 27 6 0.000105918 -0.000439631 -0.000136965 28 6 0.000276092 0.000267963 0.000240497 29 6 -0.000348608 0.000979389 0.000085162 30 1 -0.000306041 -0.000464460 0.000048481 31 1 -0.000029403 -0.000007815 -0.000156875 32 1 -0.000003127 0.000012972 -0.000056020 33 1 -0.000032140 -0.000010213 0.000116248 34 1 0.000304032 0.000217047 -0.000464643 35 6 -0.001302981 0.000668394 0.000566243 36 1 0.000176914 -0.000067522 -0.000284305 37 1 -0.000057784 -0.000292474 0.000138273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974278 RMS 0.000372866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001148386 RMS 0.000220052 Search for a local minimum. Step number 27 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 22 24 27 ITU= 0 -1 0 1 -1 1 -1 0 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00222 0.00374 0.01290 0.01371 Eigenvalues --- 0.01439 0.01620 0.01729 0.01754 0.01762 Eigenvalues --- 0.01762 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01768 0.01769 0.01782 0.01797 0.01830 Eigenvalues --- 0.01875 0.01893 0.01930 0.01978 0.02067 Eigenvalues --- 0.02377 0.03270 0.06375 0.07537 0.09173 Eigenvalues --- 0.13477 0.15337 0.15765 0.15847 0.15988 Eigenvalues --- 0.15991 0.15998 0.16000 0.16001 0.16002 Eigenvalues --- 0.16008 0.16011 0.16022 0.16024 0.16064 Eigenvalues --- 0.16096 0.16222 0.16309 0.18989 0.20190 Eigenvalues --- 0.21820 0.21996 0.22004 0.22019 0.22061 Eigenvalues --- 0.22102 0.22960 0.23316 0.23545 0.23641 Eigenvalues --- 0.24026 0.24496 0.26583 0.32610 0.34607 Eigenvalues --- 0.34707 0.34798 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34819 0.34853 0.34892 0.34998 0.35177 Eigenvalues --- 0.36603 0.38221 0.38316 0.38378 0.38470 Eigenvalues --- 0.38850 0.40212 0.41599 0.41674 0.41770 Eigenvalues --- 0.41785 0.41790 0.41857 0.41877 0.41921 Eigenvalues --- 0.41986 0.42167 0.45272 0.46590 0.51152 RFO step: Lambda=-3.87604588D-04 EMin= 6.33937266D-05 Quartic linear search produced a step of -0.07558. Iteration 1 RMS(Cart)= 0.15651005 RMS(Int)= 0.01782747 Iteration 2 RMS(Cart)= 0.06273125 RMS(Int)= 0.00158388 Iteration 3 RMS(Cart)= 0.00271371 RMS(Int)= 0.00010364 Iteration 4 RMS(Cart)= 0.00000423 RMS(Int)= 0.00010362 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47732 -0.00033 -0.00015 0.00891 0.00876 3.48608 R2 3.46698 -0.00016 0.00018 0.00278 0.00296 3.46994 R3 3.53484 0.00079 0.00048 0.00231 0.00279 3.53762 R4 3.18441 -0.00115 -0.00049 -0.00181 -0.00230 3.18210 R5 2.65448 -0.00029 -0.00003 0.00021 0.00018 2.65466 R6 2.65085 0.00010 0.00001 0.00111 0.00112 2.65197 R7 2.63666 -0.00005 -0.00003 -0.00079 -0.00082 2.63585 R8 2.05182 0.00009 0.00001 0.00059 0.00060 2.05242 R9 2.63857 -0.00002 0.00000 -0.00087 -0.00087 2.63770 R10 2.05389 0.00001 -0.00000 0.00014 0.00014 2.05403 R11 2.63813 0.00010 -0.00001 -0.00052 -0.00054 2.63759 R12 2.05411 0.00000 0.00000 -0.00012 -0.00012 2.05399 R13 2.63674 0.00005 0.00004 0.00048 0.00051 2.63726 R14 2.05388 -0.00001 -0.00000 0.00001 0.00000 2.05389 R15 2.05120 -0.00018 -0.00008 -0.00226 -0.00233 2.04886 R16 2.64962 -0.00065 -0.00008 -0.00302 -0.00309 2.64653 R17 2.65304 0.00007 0.00005 -0.00218 -0.00213 2.65091 R18 2.63784 -0.00004 0.00007 -0.00320 -0.00312 2.63472 R19 2.05054 0.00040 0.00006 0.00296 0.00302 2.05356 R20 2.63723 0.00007 -0.00007 0.00223 0.00216 2.63939 R21 2.05382 -0.00001 -0.00000 -0.00017 -0.00018 2.05365 R22 2.63829 0.00022 0.00008 -0.00140 -0.00134 2.63695 R23 2.05374 -0.00001 -0.00000 -0.00001 -0.00001 2.05373 R24 2.63575 0.00009 -0.00006 0.00329 0.00323 2.63897 R25 2.05376 0.00000 -0.00000 0.00003 0.00003 2.05379 R26 2.05450 -0.00038 -0.00009 -0.00334 -0.00343 2.05108 R27 2.64917 -0.00053 -0.00017 0.00054 0.00038 2.64956 R28 2.65075 0.00074 0.00016 0.00234 0.00251 2.65326 R29 2.63594 0.00029 0.00012 -0.00043 -0.00032 2.63562 R30 2.05615 0.00002 0.00001 -0.00040 -0.00039 2.05576 R31 2.64003 -0.00028 -0.00011 -0.00065 -0.00078 2.63925 R32 2.05432 -0.00002 -0.00000 -0.00020 -0.00020 2.05412 R33 2.63823 0.00030 0.00011 -0.00159 -0.00150 2.63673 R34 2.05395 0.00002 0.00001 -0.00002 -0.00002 2.05393 R35 2.63965 -0.00011 -0.00009 0.00170 0.00161 2.64126 R36 2.05447 0.00001 0.00000 -0.00003 -0.00002 2.05445 R37 2.05555 -0.00050 -0.00006 -0.00354 -0.00361 2.05194 R38 2.05336 -0.00003 -0.00009 -0.00141 -0.00150 2.05187 R39 2.05224 -0.00020 -0.00008 -0.00373 -0.00381 2.04843 A1 1.91221 -0.00029 -0.00015 0.00831 0.00817 1.92038 A2 1.80043 0.00018 0.00035 0.00382 0.00417 1.80459 A3 1.90665 0.00012 -0.00006 0.00300 0.00296 1.90960 A4 1.78856 -0.00031 -0.00032 -0.00078 -0.00115 1.78741 A5 1.90480 0.00060 0.00077 -0.01064 -0.00989 1.89491 A6 2.14026 -0.00037 -0.00062 -0.00179 -0.00245 2.13781 A7 2.05216 0.00086 0.00005 -0.00322 -0.00318 2.04899 A8 2.15253 -0.00103 -0.00006 0.00699 0.00693 2.15945 A9 2.07841 0.00017 0.00001 -0.00381 -0.00379 2.07463 A10 2.10109 -0.00009 -0.00000 0.00261 0.00259 2.10368 A11 2.06805 0.00005 0.00010 -0.00277 -0.00270 2.06535 A12 2.11398 0.00004 -0.00010 0.00031 0.00017 2.11415 A13 2.09695 0.00004 0.00001 0.00031 0.00032 2.09727 A14 2.08943 0.00000 0.00001 -0.00039 -0.00038 2.08905 A15 2.09681 -0.00004 -0.00002 0.00008 0.00005 2.09686 A16 2.09099 0.00008 0.00002 -0.00119 -0.00117 2.08981 A17 2.09731 -0.00009 -0.00004 0.00038 0.00034 2.09764 A18 2.09488 0.00001 0.00002 0.00082 0.00084 2.09572 A19 2.09825 -0.00016 -0.00003 0.00044 0.00040 2.09865 A20 2.09714 -0.00001 -0.00003 0.00036 0.00033 2.09747 A21 2.08776 0.00017 0.00006 -0.00081 -0.00075 2.08702 A22 2.10065 -0.00004 -0.00000 0.00165 0.00165 2.10230 A23 2.09757 -0.00011 -0.00005 0.00252 0.00247 2.10003 A24 2.08489 0.00016 0.00005 -0.00420 -0.00415 2.08074 A25 2.12208 -0.00040 -0.00013 -0.01270 -0.01287 2.10921 A26 2.08134 0.00018 0.00023 0.00963 0.00980 2.09114 A27 2.07802 0.00023 -0.00004 0.00194 0.00185 2.07986 A28 2.10028 0.00011 0.00008 0.00106 0.00112 2.10140 A29 2.09371 -0.00017 -0.00000 -0.00248 -0.00251 2.09120 A30 2.08919 0.00005 -0.00007 0.00146 0.00136 2.09055 A31 2.09868 -0.00012 -0.00005 -0.00148 -0.00154 2.09714 A32 2.08831 0.00004 0.00001 0.00088 0.00089 2.08920 A33 2.09619 0.00008 0.00004 0.00060 0.00065 2.09684 A34 2.09047 0.00004 -0.00001 0.00098 0.00093 2.09140 A35 2.09670 -0.00005 0.00001 -0.00073 -0.00070 2.09601 A36 2.09601 0.00000 0.00000 -0.00025 -0.00024 2.09577 A37 2.09660 -0.00011 0.00004 -0.00104 -0.00104 2.09556 A38 2.09767 -0.00002 -0.00006 0.00022 0.00016 2.09783 A39 2.08890 0.00013 0.00003 0.00079 0.00082 2.08972 A40 2.10226 -0.00016 -0.00001 -0.00169 -0.00175 2.10051 A41 2.09563 -0.00000 0.00000 0.00033 0.00031 2.09593 A42 2.08528 0.00016 0.00001 0.00143 0.00142 2.08670 A43 2.04571 -0.00028 -0.00023 -0.01055 -0.01093 2.03478 A44 2.16244 0.00036 0.00021 0.01590 0.01596 2.17840 A45 2.07476 -0.00008 0.00002 -0.00471 -0.00476 2.06999 A46 2.10622 0.00019 0.00004 0.00298 0.00305 2.10927 A47 2.07769 -0.00027 -0.00025 -0.00395 -0.00422 2.07347 A48 2.09923 0.00008 0.00020 0.00099 0.00117 2.10040 A49 2.09446 -0.00005 -0.00005 0.00056 0.00052 2.09498 A50 2.09329 0.00003 0.00001 0.00038 0.00039 2.09368 A51 2.09540 0.00002 0.00003 -0.00095 -0.00092 2.09448 A52 2.09167 0.00004 0.00002 -0.00114 -0.00114 2.09054 A53 2.09604 -0.00002 0.00002 -0.00020 -0.00017 2.09587 A54 2.09544 -0.00002 -0.00005 0.00135 0.00131 2.09674 A55 2.09557 0.00002 0.00001 0.00044 0.00045 2.09602 A56 2.09666 -0.00009 -0.00008 0.00117 0.00108 2.09774 A57 2.09096 0.00008 0.00006 -0.00163 -0.00157 2.08939 A58 2.10354 -0.00011 -0.00005 0.00195 0.00193 2.10548 A59 2.09427 0.00012 0.00006 0.00280 0.00284 2.09711 A60 2.08532 -0.00001 -0.00001 -0.00479 -0.00482 2.08050 A61 2.06251 0.00031 0.00025 0.01601 0.01554 2.07805 A62 2.04950 0.00011 0.00112 -0.00428 -0.00389 2.04562 A63 2.04640 -0.00039 0.00013 0.02129 0.02061 2.06701 D1 -1.59244 -0.00032 0.00323 -0.05703 -0.05380 -1.64624 D2 1.53542 -0.00037 0.00337 -0.06008 -0.05671 1.47871 D3 2.79578 0.00006 0.00348 -0.06093 -0.05746 2.73832 D4 -0.35955 0.00000 0.00362 -0.06398 -0.06037 -0.41991 D5 0.49336 0.00031 0.00404 -0.06320 -0.05915 0.43421 D6 -2.66197 0.00026 0.00418 -0.06625 -0.06206 -2.72403 D7 0.24842 0.00023 -0.00848 0.30527 0.29677 0.54519 D8 -2.95726 0.00033 -0.00713 0.28459 0.27746 -2.67979 D9 2.15132 0.00019 -0.00827 0.31215 0.30386 2.45517 D10 -1.05436 0.00029 -0.00693 0.29148 0.28455 -0.76981 D11 -1.83851 -0.00011 -0.00878 0.30307 0.29430 -1.54421 D12 1.23900 -0.00001 -0.00744 0.28239 0.27499 1.51399 D13 -1.70956 -0.00028 -0.00401 -0.12522 -0.12919 -1.83875 D14 1.45755 -0.00032 -0.00390 -0.15507 -0.15901 1.29854 D15 2.58706 0.00009 -0.00386 -0.13526 -0.13909 2.44797 D16 -0.52900 0.00004 -0.00375 -0.16512 -0.16891 -0.69792 D17 0.44543 -0.00020 -0.00421 -0.11882 -0.12299 0.32244 D18 -2.67064 -0.00024 -0.00410 -0.14868 -0.15281 -2.82345 D19 0.84980 0.00002 -0.00345 0.01709 0.01353 0.86332 D20 -2.82111 -0.00003 -0.00034 0.08777 0.08754 -2.73358 D21 2.94017 0.00010 -0.00320 0.02260 0.01928 2.95945 D22 -0.73074 0.00005 -0.00009 0.09329 0.09329 -0.63746 D23 -1.25589 -0.00006 -0.00341 0.01021 0.00671 -1.24918 D24 1.35639 -0.00012 -0.00030 0.08090 0.08072 1.43710 D25 3.12802 0.00002 0.00017 -0.00333 -0.00315 3.12486 D26 -0.02535 0.00004 0.00013 0.01091 0.01105 -0.01431 D27 -0.00044 0.00008 0.00003 -0.00051 -0.00048 -0.00092 D28 3.12937 0.00010 -0.00000 0.01374 0.01372 -3.14009 D29 -3.12109 -0.00002 -0.00028 0.00298 0.00270 -3.11839 D30 0.03422 -0.00004 -0.00026 0.00551 0.00526 0.03948 D31 0.00657 -0.00007 -0.00014 -0.00010 -0.00024 0.00633 D32 -3.12131 -0.00009 -0.00012 0.00243 0.00231 -3.11899 D33 -0.00604 -0.00004 0.00007 0.00129 0.00137 -0.00467 D34 3.13597 -0.00003 0.00006 0.00469 0.00475 3.14072 D35 -3.13554 -0.00006 0.00011 -0.01331 -0.01321 3.13444 D36 0.00647 -0.00005 0.00009 -0.00992 -0.00983 -0.00336 D37 0.00640 -0.00001 -0.00008 -0.00146 -0.00154 0.00485 D38 -3.14067 0.00005 0.00004 -0.00081 -0.00077 -3.14144 D39 -3.13561 -0.00002 -0.00006 -0.00487 -0.00494 -3.14055 D40 0.00051 0.00004 0.00006 -0.00422 -0.00416 -0.00365 D41 -0.00027 0.00002 -0.00002 0.00084 0.00082 0.00055 D42 3.13213 0.00006 0.00001 -0.00044 -0.00042 3.13171 D43 -3.13640 -0.00004 -0.00014 0.00019 0.00005 -3.13635 D44 -0.00400 -0.00001 -0.00010 -0.00109 -0.00119 -0.00519 D45 -0.00625 0.00002 0.00013 -0.00007 0.00006 -0.00619 D46 3.12173 0.00004 0.00011 -0.00254 -0.00242 3.11931 D47 -3.13870 -0.00001 0.00009 0.00119 0.00129 -3.13741 D48 -0.01072 0.00001 0.00008 -0.00127 -0.00119 -0.01191 D49 3.07384 0.00010 0.00146 -0.02487 -0.02330 3.05054 D50 -0.06397 0.00013 0.00148 -0.03799 -0.03641 -0.10038 D51 -0.00379 -0.00000 0.00012 -0.00451 -0.00440 -0.00819 D52 3.14159 0.00003 0.00013 -0.01763 -0.01752 3.12407 D53 -3.06763 -0.00004 -0.00130 0.03970 0.03854 -3.02909 D54 0.07946 -0.00007 -0.00196 0.02567 0.02383 0.10328 D55 0.01151 0.00004 0.00001 0.01900 0.01900 0.03051 D56 -3.12459 0.00001 -0.00065 0.00497 0.00429 -3.12030 D57 -0.00479 -0.00002 -0.00007 -0.00898 -0.00904 -0.01384 D58 3.13876 -0.00001 0.00002 -0.00706 -0.00705 3.13171 D59 3.13303 -0.00005 -0.00008 0.00409 0.00406 3.13708 D60 -0.00660 -0.00004 0.00001 0.00601 0.00605 -0.00055 D61 0.00572 -0.00000 -0.00010 0.00807 0.00795 0.01367 D62 -3.13781 -0.00001 0.00003 0.00712 0.00714 -3.13067 D63 -3.13785 -0.00001 -0.00020 0.00614 0.00595 -3.13190 D64 0.00180 -0.00002 -0.00007 0.00520 0.00514 0.00695 D65 0.00199 0.00004 0.00023 0.00640 0.00662 0.00862 D66 3.13776 0.00003 0.00031 -0.00010 0.00023 3.13798 D67 -3.13766 0.00005 0.00010 0.00735 0.00743 -3.13023 D68 -0.00189 0.00003 0.00018 0.00084 0.00103 -0.00086 D69 -0.01068 -0.00006 -0.00018 -0.02005 -0.02019 -0.03087 D70 3.12545 -0.00003 0.00048 -0.00610 -0.00557 3.11989 D71 3.13671 -0.00004 -0.00026 -0.01357 -0.01382 3.12289 D72 -0.01034 -0.00001 0.00040 0.00037 0.00080 -0.00954 D73 -3.13604 -0.00004 0.00011 -0.02321 -0.02284 3.12431 D74 -0.00526 -0.00027 -0.00047 -0.02189 -0.02214 -0.02740 D75 -0.01864 0.00001 0.00002 0.00541 0.00538 -0.01326 D76 3.11214 -0.00022 -0.00057 0.00673 0.00607 3.11821 D77 3.13210 -0.00002 -0.00024 0.02907 0.02901 -3.12208 D78 0.00145 -0.00007 -0.00025 0.03360 0.03349 0.03494 D79 0.01643 -0.00007 -0.00013 -0.00117 -0.00129 0.01514 D80 -3.11422 -0.00011 -0.00014 0.00335 0.00319 -3.11103 D81 0.00904 0.00005 0.00010 -0.00449 -0.00434 0.00470 D82 3.14154 -0.00001 0.00007 -0.00544 -0.00537 3.13617 D83 -3.12160 0.00029 0.00070 -0.00580 -0.00501 -3.12662 D84 0.01089 0.00023 0.00067 -0.00674 -0.00604 0.00485 D85 0.00304 -0.00006 -0.00011 -0.00066 -0.00079 0.00225 D86 3.13574 -0.00007 -0.00020 -0.00090 -0.00113 3.13460 D87 -3.12944 0.00001 -0.00008 0.00028 0.00023 -3.12921 D88 0.00325 -0.00001 -0.00017 0.00004 -0.00011 0.00314 D89 -0.00521 0.00000 0.00000 0.00488 0.00485 -0.00036 D90 3.13275 -0.00002 -0.00023 -0.00089 -0.00110 3.13165 D91 -3.13791 0.00002 0.00009 0.00513 0.00520 -3.13271 D92 0.00006 -0.00000 -0.00014 -0.00063 -0.00076 -0.00070 D93 -0.00465 0.00006 0.00012 -0.00398 -0.00383 -0.00849 D94 3.12605 0.00011 0.00013 -0.00844 -0.00823 3.11783 D95 3.14055 0.00009 0.00035 0.00175 0.00209 -3.14054 D96 -0.01193 0.00013 0.00036 -0.00270 -0.00230 -0.01423 Item Value Threshold Converged? Maximum Force 0.001148 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.996433 0.001800 NO RMS Displacement 0.206399 0.001200 NO Predicted change in Energy=-3.263855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.202323 0.032755 -0.059055 2 6 0 0.024046 -0.122722 1.770469 3 6 0 1.125275 -0.619449 2.487389 4 6 0 1.068876 -0.745169 3.875396 5 6 0 -0.084558 -0.371901 4.567163 6 6 0 -1.184158 0.122487 3.863897 7 6 0 -1.133386 0.243498 2.474503 8 1 0 -2.004469 0.609862 1.942991 9 1 0 -2.089191 0.406619 4.394436 10 1 0 -0.128833 -0.469585 5.648786 11 1 0 1.928663 -1.131887 4.416385 12 1 0 2.017066 -0.898910 1.934030 13 6 0 0.737905 1.733785 -0.496465 14 6 0 1.547341 2.477323 0.371476 15 6 0 2.037812 3.723812 -0.015297 16 6 0 1.738293 4.233909 -1.280555 17 6 0 0.932600 3.499922 -2.151935 18 6 0 0.418827 2.263316 -1.755684 19 1 0 -0.223485 1.708678 -2.432344 20 1 0 0.692991 3.892651 -3.136582 21 1 0 2.129551 5.201109 -1.584761 22 1 0 2.657353 4.295212 0.670767 23 1 0 1.787663 2.084480 1.355769 24 6 0 -1.566281 -0.002245 -0.671678 25 6 0 -1.994073 -1.187606 -1.286298 26 6 0 -3.300467 -1.318111 -1.756957 27 6 0 -4.200421 -0.258374 -1.624255 28 6 0 -3.787053 0.930565 -1.022248 29 6 0 -2.476750 1.060010 -0.553321 30 1 0 -2.164006 1.999357 -0.107372 31 1 0 -4.479325 1.763033 -0.923809 32 1 0 -5.216793 -0.356842 -1.996588 33 1 0 -3.615224 -2.241843 -2.235708 34 1 0 -1.284917 -2.004746 -1.399528 35 6 0 1.369204 -1.053136 -0.601954 36 1 0 1.312245 -2.090333 -0.285819 37 1 0 1.857606 -0.826437 -1.542744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.844752 0.000000 3 C 2.785963 1.404784 0.000000 4 C 4.103168 2.431015 1.394830 0.000000 5 C 4.652735 2.809873 2.418767 1.395809 0.000000 6 C 4.161722 2.429470 2.789036 2.414357 1.395751 7 C 2.871836 1.403363 2.417931 2.791043 2.420327 8 H 3.034991 2.163635 3.406299 3.875017 3.396498 9 H 5.022389 3.410451 3.875878 3.401383 2.157425 10 H 5.739464 3.896797 3.404361 2.157629 1.086927 11 H 4.936213 3.412749 2.151523 1.086946 2.157167 12 H 2.851961 2.145075 1.086092 2.166011 3.409978 13 C 1.836213 3.015825 3.819837 5.036658 5.545331 14 C 2.823180 3.322326 3.774285 4.784437 5.327754 15 C 4.122479 4.694682 5.095103 6.004009 6.502174 16 C 4.636912 5.588168 6.174810 7.198831 7.663685 17 C 4.115179 5.416112 6.207227 7.373472 7.821247 18 C 2.810841 4.275837 5.178134 6.417368 6.868490 19 H 2.936415 4.591180 5.607415 6.890512 7.303507 20 H 4.960920 6.375724 7.223224 8.415373 8.839608 21 H 5.723099 6.635804 7.174251 8.142270 8.591093 22 H 4.972760 5.259448 5.459054 6.180481 6.669477 23 H 2.953744 2.855532 3.005088 3.856435 4.455566 24 C 1.872029 2.916802 4.195846 5.307719 5.456886 25 C 2.796349 3.814526 4.928880 6.018347 6.210848 26 C 4.120346 4.992401 6.171693 7.151421 7.157645 27 C 4.681748 5.421132 6.737880 7.632079 7.435515 28 C 4.201062 4.840780 6.233062 7.097539 6.829818 29 C 2.911526 3.612870 5.004107 5.953459 5.830292 30 H 3.077234 3.580094 4.940678 5.817766 5.638994 31 H 5.065519 5.576338 6.980260 7.752805 7.350013 32 H 5.768243 6.458476 7.771540 8.610495 8.332040 33 H 4.948261 5.812436 6.885648 7.843879 7.889319 34 H 2.856599 3.912067 4.778723 5.911996 6.301464 35 C 1.683897 2.881581 3.129158 4.497967 5.412696 36 H 2.406419 3.123983 3.144701 4.380001 5.334370 37 H 2.383172 3.851563 4.101357 5.475851 6.427253 6 7 8 9 10 6 C 0.000000 7 C 1.395578 0.000000 8 H 2.144837 1.084211 0.000000 9 H 1.086871 2.150887 2.461314 0.000000 10 H 2.156406 3.404950 4.291402 2.486791 0.000000 11 H 3.401227 3.877980 4.961945 4.302399 2.488121 12 H 3.874980 3.394488 4.295255 4.961789 4.311451 13 C 5.030245 3.814359 3.838589 5.802996 6.585604 14 C 5.020293 4.074186 4.309574 5.804859 6.272466 15 C 6.196675 5.326179 5.465493 6.890695 7.372976 16 C 7.204851 6.186305 6.126437 7.842404 8.580488 17 C 7.216506 6.022999 5.809237 7.845681 8.816738 18 C 6.223536 4.937966 4.720855 6.896481 7.911691 19 H 6.563653 5.201136 4.850037 7.195911 8.370092 20 H 8.169732 6.938028 6.622315 8.752667 9.843129 21 H 8.152358 7.190430 7.114401 8.748469 9.464738 22 H 6.508833 5.834341 6.077247 7.177503 7.432819 23 H 4.355668 3.629504 4.110911 5.203721 5.350346 24 C 4.553352 3.185317 2.720878 5.109414 6.498687 25 C 5.375576 4.114908 3.695850 5.900961 7.217345 26 C 6.176414 5.004010 4.368788 6.502424 8.100882 27 C 6.273971 5.143773 4.278000 6.412811 8.337839 28 C 5.594861 4.443116 3.474636 5.700677 7.736000 29 C 4.696973 3.411603 2.580166 5.005739 6.805770 30 H 4.500413 3.288054 2.481962 4.775844 6.585663 31 H 6.039175 5.005279 3.958946 5.986344 8.192091 32 H 7.130019 6.084840 5.174342 7.156112 9.184322 33 H 6.978920 5.875589 5.309264 7.300818 8.801197 34 H 5.677932 4.481705 4.304226 6.327049 7.305612 35 C 5.276890 4.172385 4.541363 6.249423 6.454176 36 H 5.324354 4.364316 4.822784 6.301534 6.318470 37 H 6.275711 5.121432 5.397122 7.235174 7.469364 11 12 13 14 15 11 H 0.000000 12 H 2.494831 0.000000 13 C 5.810858 3.804555 0.000000 14 C 5.434436 3.749822 1.400485 0.000000 15 C 6.574917 5.016958 2.425178 1.394234 0.000000 16 C 7.828354 6.062763 2.804673 2.418938 1.396706 17 C 8.098680 6.100893 2.428524 2.791275 2.415956 18 C 7.204266 5.115470 1.402800 2.417469 2.789822 19 H 7.720469 5.557410 2.161603 3.404122 3.875093 20 H 9.155336 7.100939 3.410709 3.878084 3.402861 21 H 8.727024 7.043066 3.891453 3.403651 2.157322 22 H 6.634308 5.383744 3.406995 2.150911 1.086744 23 H 4.442102 3.047561 2.157718 1.086698 2.151698 24 C 6.275278 4.520409 2.890290 4.114739 5.225306 25 C 6.921818 5.151999 4.077017 5.359248 6.480245 26 C 8.092504 6.486545 5.216451 6.514353 7.546628 27 C 8.649741 7.192275 5.443131 6.671114 7.573778 28 C 8.154866 6.765675 4.625674 5.726316 6.537984 29 C 6.993572 5.497150 3.284998 4.365471 5.269400 30 H 6.857041 5.481663 2.939900 3.772512 4.542851 31 H 8.829526 7.579991 5.234784 6.205536 6.866085 32 H 9.632468 8.250594 6.486872 7.706732 8.556082 33 H 8.730237 7.135326 6.146570 7.464585 8.513289 34 H 6.701777 4.820640 4.345566 5.589909 6.765574 35 C 5.050042 2.621970 2.859474 3.666530 4.859057 36 H 4.838317 2.616102 3.872739 4.620691 5.865484 37 H 5.967376 3.481184 2.983817 3.830841 4.803159 16 17 18 19 20 16 C 0.000000 17 C 1.395414 0.000000 18 C 2.418672 1.396485 0.000000 19 H 3.398820 2.150283 1.085383 0.000000 20 H 2.157301 1.086820 2.153318 2.470954 0.000000 21 H 1.086785 2.156018 3.403883 4.295608 2.486748 22 H 2.157796 3.402191 3.876501 4.961721 4.303100 23 H 3.401865 3.877962 3.403943 4.305315 4.964776 24 C 5.407027 4.549807 3.201326 2.798268 5.133252 25 C 6.582052 5.593538 4.236895 3.582857 6.037622 26 C 7.512721 6.425598 5.163310 4.368686 6.708436 27 C 7.454331 6.383662 5.264375 4.509803 6.592695 28 C 6.442689 5.491166 4.472536 3.910607 5.771928 29 C 5.326264 4.486914 3.358271 3.004779 4.974369 30 H 4.647312 4.002611 3.075326 3.042303 4.574178 31 H 6.700094 5.814981 4.993414 4.515618 6.015355 32 H 8.364263 7.260426 6.219603 5.421197 7.367721 33 H 8.456230 7.325134 6.066338 5.210488 7.550120 34 H 6.933596 5.982045 4.609332 3.997858 6.458232 35 C 5.343179 4.829430 3.637742 3.676221 5.598429 36 H 6.416155 5.905715 4.681128 4.625854 6.656307 37 H 5.068538 4.465886 3.414968 3.398402 5.115314 21 22 23 24 25 21 H 0.000000 22 H 2.487293 0.000000 23 H 4.298486 2.472433 0.000000 24 C 6.447309 6.173279 4.440034 0.000000 25 C 7.609799 7.451655 5.655846 1.402086 0.000000 26 C 8.486164 8.538082 6.867005 2.432434 1.394710 27 C 8.359190 8.545837 7.087077 2.812774 2.417780 28 C 7.318481 7.464416 6.169598 2.434104 2.787678 29 C 6.279377 6.190632 4.783239 1.404047 2.412885 30 H 5.555945 5.396476 4.214702 2.163822 3.402275 31 H 7.478934 7.738654 6.676446 3.415494 3.874809 32 H 9.221127 9.526728 8.140070 3.899661 3.403028 33 H 9.424634 9.514510 7.797882 3.414698 2.154281 34 H 7.976042 7.714731 5.809834 2.149172 1.087861 35 C 6.376489 5.646589 3.721883 3.118702 3.434828 36 H 7.451199 6.595419 4.511085 3.576998 3.570381 37 H 6.033824 5.636534 4.108492 3.627816 3.877066 26 27 28 29 30 26 C 0.000000 27 C 1.396628 0.000000 28 C 2.415183 1.395300 0.000000 29 C 2.789751 2.419934 1.397692 0.000000 30 H 3.875341 3.397833 2.147928 1.085841 0.000000 31 H 3.402542 2.157428 1.087167 2.154485 2.466398 32 H 2.157259 1.086894 2.156596 3.405631 4.294218 33 H 1.086994 2.156497 3.400910 3.876698 4.962220 34 H 2.159089 3.405948 3.875445 3.395477 4.298290 35 C 4.817683 5.718170 5.540641 4.388520 4.695305 36 H 4.902824 5.961290 5.972520 4.934846 5.370449 37 H 5.185879 6.085148 5.934656 4.829522 5.120426 31 32 33 34 35 31 H 0.000000 32 H 2.487686 0.000000 33 H 4.301951 2.485041 0.000000 34 H 4.962530 4.304848 2.487116 0.000000 35 C 6.499206 6.767952 5.378355 2.930195 0.000000 36 H 6.985538 6.968505 5.301413 2.827176 1.085801 37 H 6.873509 7.104478 5.695212 3.359221 1.083981 36 37 36 H 0.000000 37 H 1.864058 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.064247 0.061825 0.937098 2 6 0 -1.702453 -0.327701 0.183665 3 6 0 -2.847793 0.138608 0.850126 4 6 0 -4.118627 -0.101478 0.327738 5 6 0 -4.263571 -0.804960 -0.869085 6 6 0 -3.131751 -1.272661 -1.538683 7 6 0 -1.859111 -1.039769 -1.015437 8 1 0 -0.992587 -1.428546 -1.538411 9 1 0 -3.236806 -1.829192 -2.466328 10 1 0 -5.253701 -0.992118 -1.276548 11 1 0 -4.995602 0.264874 0.855142 12 1 0 -2.716486 0.689895 1.776644 13 6 0 0.622401 1.593284 0.192232 14 6 0 -0.223524 2.614197 -0.258883 15 6 0 0.307410 3.817049 -0.722721 16 6 0 1.689389 4.019321 -0.725412 17 6 0 2.539817 3.007653 -0.277662 18 6 0 2.010663 1.792461 0.162197 19 1 0 2.680720 1.003878 0.489637 20 1 0 3.616272 3.157373 -0.280311 21 1 0 2.101562 4.961186 -1.077697 22 1 0 -0.359086 4.598090 -1.078769 23 1 0 -1.299924 2.464981 -0.255608 24 6 0 1.059629 -1.263337 0.240435 25 6 0 1.430231 -2.294993 1.114613 26 6 0 2.248075 -3.339032 0.682955 27 6 0 2.713834 -3.363708 -0.633492 28 6 0 2.360344 -2.339756 -1.512940 29 6 0 1.542493 -1.293253 -1.077630 30 1 0 1.294581 -0.492366 -1.767680 31 1 0 2.726653 -2.347411 -2.536508 32 1 0 3.356525 -4.173496 -0.968945 33 1 0 2.530586 -4.128747 1.374397 34 1 0 1.075965 -2.263391 2.142688 35 6 0 -0.253827 0.308736 2.591971 36 1 0 -0.805554 -0.422758 3.174619 37 1 0 0.498825 0.906411 3.093283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3303133 0.3168359 0.2008166 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1559.3594502880 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.80D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.996531 0.003345 -0.005349 -0.082986 Ang= 9.55 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.55019501 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0080 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 15 0.002821989 0.000540289 -0.000185719 2 6 0.000097313 -0.000162440 0.000370300 3 6 0.000233712 0.001181858 -0.000792032 4 6 0.000095004 0.000014428 0.000408043 5 6 0.000132090 -0.000204603 0.000053119 6 6 -0.000355532 0.000013606 -0.000556700 7 6 0.000080223 -0.000259467 0.000155230 8 1 -0.000209524 -0.000043418 -0.000282830 9 1 0.000085072 0.000086208 0.000102426 10 1 0.000051421 0.000089362 0.000052785 11 1 -0.000084915 -0.000176205 -0.000005506 12 1 -0.000129982 -0.000399909 0.000107657 13 6 -0.002254653 -0.000169801 -0.000363227 14 6 -0.000057246 -0.000180378 0.001738900 15 6 0.000288222 0.000474327 -0.000109901 16 6 0.000116122 -0.000127501 0.000029927 17 6 -0.000909712 0.000165460 0.000527511 18 6 0.001907791 0.000224336 -0.000722306 19 1 -0.000055811 -0.000322451 -0.000204947 20 1 0.000005232 0.000020439 0.000022596 21 1 0.000028222 0.000041110 0.000028152 22 1 0.000037768 0.000027445 -0.000048080 23 1 0.000442461 -0.000269485 -0.000659166 24 6 -0.001422610 -0.002492992 -0.000119398 25 6 0.000753818 0.000414819 0.000931873 26 6 -0.001088062 0.000333977 -0.000507229 27 6 0.000072327 -0.001289398 -0.000412365 28 6 0.001594222 0.001260353 0.000400526 29 6 -0.000937274 -0.000144741 -0.000625403 30 1 0.000438742 0.000821078 0.000519219 31 1 -0.000071113 -0.000034166 -0.000114671 32 1 -0.000073915 0.000060967 0.000122576 33 1 0.000018931 -0.000153238 0.000171073 34 1 0.000444809 0.000188592 -0.000291376 35 6 -0.002367277 0.001823007 0.001868354 36 1 0.000419307 -0.000193624 -0.000612691 37 1 -0.000147170 -0.001157843 -0.000996721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002821989 RMS 0.000749248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001846616 RMS 0.000424267 Search for a local minimum. Step number 28 out of a maximum of 208 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 27 28 DE= 1.29D-04 DEPred=-3.26D-04 R=-3.94D-01 Trust test=-3.94D-01 RLast= 8.27D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 0 1 -1 1 -1 0 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00121 0.00204 0.00342 0.01129 0.01385 Eigenvalues --- 0.01452 0.01604 0.01712 0.01735 0.01757 Eigenvalues --- 0.01763 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01767 Eigenvalues --- 0.01768 0.01769 0.01776 0.01783 0.01805 Eigenvalues --- 0.01857 0.01875 0.01931 0.01954 0.02077 Eigenvalues --- 0.02340 0.03257 0.06064 0.06925 0.09016 Eigenvalues --- 0.13121 0.15270 0.15629 0.15800 0.15973 Eigenvalues --- 0.15991 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16004 0.16008 0.16023 0.16024 0.16061 Eigenvalues --- 0.16088 0.16156 0.16292 0.18489 0.20172 Eigenvalues --- 0.21834 0.21952 0.21999 0.22004 0.22063 Eigenvalues --- 0.22094 0.22942 0.23333 0.23531 0.23721 Eigenvalues --- 0.24004 0.24158 0.26705 0.31294 0.34563 Eigenvalues --- 0.34698 0.34796 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34819 0.34860 0.34900 0.35023 0.35118 Eigenvalues --- 0.36427 0.38104 0.38299 0.38356 0.38402 Eigenvalues --- 0.38822 0.40010 0.41465 0.41684 0.41760 Eigenvalues --- 0.41781 0.41789 0.41827 0.41873 0.41932 Eigenvalues --- 0.42002 0.42258 0.45222 0.46837 0.50742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 RFO step: Lambda=-6.41937643D-04. DidBck=T Rises=T En-DIIS coefs: 0.44696 0.55304 Iteration 1 RMS(Cart)= 0.11355878 RMS(Int)= 0.00419617 Iteration 2 RMS(Cart)= 0.00713030 RMS(Int)= 0.00002986 Iteration 3 RMS(Cart)= 0.00002669 RMS(Int)= 0.00002630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48608 -0.00039 -0.00484 0.00000 -0.00484 3.48123 R2 3.46994 -0.00030 -0.00164 0.00000 -0.00164 3.46830 R3 3.53762 0.00025 -0.00154 0.00000 -0.00154 3.53608 R4 3.18210 -0.00184 0.00127 0.00000 0.00127 3.18338 R5 2.65466 -0.00036 -0.00010 0.00000 -0.00010 2.65456 R6 2.65197 -0.00019 -0.00062 0.00000 -0.00062 2.65135 R7 2.63585 0.00037 0.00045 0.00000 0.00045 2.63630 R8 2.05242 -0.00006 -0.00033 0.00000 -0.00033 2.05209 R9 2.63770 0.00005 0.00048 0.00000 0.00048 2.63818 R10 2.05403 -0.00001 -0.00008 0.00000 -0.00008 2.05395 R11 2.63759 0.00033 0.00030 0.00000 0.00030 2.63789 R12 2.05399 0.00004 0.00007 0.00000 0.00007 2.05406 R13 2.63726 -0.00030 -0.00028 0.00000 -0.00028 2.63698 R14 2.05389 0.00000 -0.00000 0.00000 -0.00000 2.05389 R15 2.04886 0.00029 0.00129 0.00000 0.00129 2.05015 R16 2.64653 0.00089 0.00171 0.00000 0.00170 2.64824 R17 2.65091 0.00011 0.00118 0.00000 0.00118 2.65208 R18 2.63472 0.00042 0.00173 0.00000 0.00172 2.63645 R19 2.05356 -0.00040 -0.00167 0.00000 -0.00167 2.05189 R20 2.63939 -0.00007 -0.00119 0.00000 -0.00119 2.63820 R21 2.05365 0.00001 0.00010 0.00000 0.00010 2.05374 R22 2.63695 0.00019 0.00074 0.00000 0.00074 2.63769 R23 2.05373 0.00004 0.00001 0.00000 0.00001 2.05373 R24 2.63897 -0.00017 -0.00178 0.00000 -0.00178 2.63719 R25 2.05379 -0.00001 -0.00002 0.00000 -0.00002 2.05378 R26 2.05108 0.00033 0.00190 0.00000 0.00190 2.05297 R27 2.64956 -0.00089 -0.00021 0.00000 -0.00022 2.64934 R28 2.65326 0.00013 -0.00139 0.00000 -0.00139 2.65187 R29 2.63562 0.00076 0.00018 0.00000 0.00018 2.63580 R30 2.05576 0.00018 0.00022 0.00000 0.00022 2.05598 R31 2.63925 -0.00029 0.00043 0.00000 0.00044 2.63968 R32 2.05412 0.00005 0.00011 0.00000 0.00011 2.05423 R33 2.63673 0.00122 0.00083 0.00000 0.00083 2.63757 R34 2.05393 0.00002 0.00001 0.00000 0.00001 2.05394 R35 2.64126 -0.00109 -0.00089 0.00000 -0.00089 2.64037 R36 2.05445 0.00001 0.00001 0.00000 0.00001 2.05446 R37 2.05194 0.00105 0.00199 0.00000 0.00199 2.05394 R38 2.05187 -0.00002 0.00083 0.00000 0.00083 2.05269 R39 2.04843 0.00056 0.00211 0.00000 0.00211 2.05053 A1 1.92038 -0.00116 -0.00452 0.00000 -0.00452 1.91586 A2 1.80459 0.00013 -0.00230 0.00000 -0.00230 1.80229 A3 1.90960 0.00052 -0.00163 0.00000 -0.00164 1.90796 A4 1.78741 0.00049 0.00063 0.00000 0.00065 1.78806 A5 1.89491 0.00102 0.00547 0.00000 0.00548 1.90038 A6 2.13781 -0.00118 0.00135 0.00000 0.00136 2.13917 A7 2.04899 0.00023 0.00176 0.00000 0.00176 2.05075 A8 2.15945 -0.00061 -0.00383 0.00000 -0.00383 2.15562 A9 2.07463 0.00038 0.00209 0.00000 0.00209 2.07672 A10 2.10368 -0.00022 -0.00143 0.00000 -0.00143 2.10225 A11 2.06535 0.00025 0.00150 0.00000 0.00150 2.06685 A12 2.11415 -0.00003 -0.00009 0.00000 -0.00008 2.11407 A13 2.09727 -0.00009 -0.00018 0.00000 -0.00018 2.09709 A14 2.08905 0.00007 0.00021 0.00000 0.00021 2.08926 A15 2.09686 0.00003 -0.00003 0.00000 -0.00003 2.09683 A16 2.08981 0.00004 0.00065 0.00000 0.00065 2.09046 A17 2.09764 -0.00004 -0.00019 0.00000 -0.00019 2.09746 A18 2.09572 -0.00000 -0.00047 0.00000 -0.00047 2.09525 A19 2.09865 -0.00007 -0.00022 0.00000 -0.00022 2.09843 A20 2.09747 -0.00007 -0.00018 0.00000 -0.00018 2.09728 A21 2.08702 0.00014 0.00041 0.00000 0.00041 2.08743 A22 2.10230 -0.00004 -0.00091 0.00000 -0.00091 2.10139 A23 2.10003 -0.00013 -0.00136 0.00000 -0.00136 2.09867 A24 2.08074 0.00017 0.00229 0.00000 0.00230 2.08304 A25 2.10921 -0.00183 0.00712 0.00000 0.00713 2.11634 A26 2.09114 0.00185 -0.00542 0.00000 -0.00540 2.08574 A27 2.07986 -0.00003 -0.00102 0.00000 -0.00101 2.07886 A28 2.10140 -0.00008 -0.00062 0.00000 -0.00062 2.10078 A29 2.09120 -0.00008 0.00139 0.00000 0.00140 2.09260 A30 2.09055 0.00015 -0.00075 0.00000 -0.00074 2.08980 A31 2.09714 -0.00017 0.00085 0.00000 0.00085 2.09799 A32 2.08920 0.00014 -0.00049 0.00000 -0.00049 2.08871 A33 2.09684 0.00003 -0.00036 0.00000 -0.00036 2.09648 A34 2.09140 0.00015 -0.00052 0.00000 -0.00051 2.09089 A35 2.09601 -0.00012 0.00039 0.00000 0.00038 2.09639 A36 2.09577 -0.00003 0.00013 0.00000 0.00013 2.09590 A37 2.09556 0.00022 0.00057 0.00000 0.00058 2.09615 A38 2.09783 -0.00013 -0.00009 0.00000 -0.00009 2.09774 A39 2.08972 -0.00009 -0.00046 0.00000 -0.00046 2.08926 A40 2.10051 -0.00009 0.00097 0.00000 0.00098 2.10149 A41 2.09593 -0.00006 -0.00017 0.00000 -0.00016 2.09577 A42 2.08670 0.00015 -0.00079 0.00000 -0.00078 2.08592 A43 2.03478 0.00034 0.00604 0.00000 0.00608 2.04086 A44 2.17840 -0.00112 -0.00883 0.00000 -0.00879 2.16961 A45 2.06999 0.00078 0.00263 0.00000 0.00265 2.07265 A46 2.10927 -0.00028 -0.00169 0.00000 -0.00170 2.10757 A47 2.07347 -0.00016 0.00233 0.00000 0.00234 2.07580 A48 2.10040 0.00043 -0.00065 0.00000 -0.00064 2.09976 A49 2.09498 -0.00029 -0.00029 0.00000 -0.00029 2.09470 A50 2.09368 0.00004 -0.00022 0.00000 -0.00022 2.09346 A51 2.09448 0.00025 0.00051 0.00000 0.00051 2.09499 A52 2.09054 0.00011 0.00063 0.00000 0.00063 2.09117 A53 2.09587 0.00006 0.00009 0.00000 0.00009 2.09596 A54 2.09674 -0.00017 -0.00072 0.00000 -0.00072 2.09602 A55 2.09602 -0.00003 -0.00025 0.00000 -0.00025 2.09577 A56 2.09774 -0.00011 -0.00060 0.00000 -0.00060 2.09714 A57 2.08939 0.00014 0.00087 0.00000 0.00087 2.09026 A58 2.10548 -0.00029 -0.00107 0.00000 -0.00108 2.10440 A59 2.09711 -0.00003 -0.00157 0.00000 -0.00156 2.09554 A60 2.08050 0.00032 0.00267 0.00000 0.00267 2.08317 A61 2.07805 0.00042 -0.00860 0.00000 -0.00841 2.06964 A62 2.04562 0.00060 0.00215 0.00000 0.00233 2.04795 A63 2.06701 -0.00115 -0.01140 0.00000 -0.01119 2.05582 D1 -1.64624 -0.00000 0.02976 0.00000 0.02975 -1.61649 D2 1.47871 -0.00004 0.03136 0.00000 0.03136 1.51007 D3 2.73832 -0.00018 0.03178 0.00000 0.03178 2.77010 D4 -0.41991 -0.00022 0.03338 0.00000 0.03339 -0.38653 D5 0.43421 0.00086 0.03271 0.00000 0.03271 0.46692 D6 -2.72403 0.00082 0.03432 0.00000 0.03432 -2.68971 D7 0.54519 0.00013 -0.16413 0.00000 -0.16412 0.38107 D8 -2.67979 0.00002 -0.15345 0.00000 -0.15345 -2.83324 D9 2.45517 0.00008 -0.16805 0.00000 -0.16804 2.28713 D10 -0.76981 -0.00002 -0.15737 0.00000 -0.15737 -0.92718 D11 -1.54421 -0.00044 -0.16276 0.00000 -0.16276 -1.70697 D12 1.51399 -0.00054 -0.15208 0.00000 -0.15209 1.36190 D13 -1.83875 -0.00028 0.07145 0.00000 0.07144 -1.76731 D14 1.29854 -0.00001 0.08794 0.00000 0.08795 1.38649 D15 2.44797 0.00076 0.07692 0.00000 0.07691 2.52489 D16 -0.69792 0.00103 0.09342 0.00000 0.09343 -0.60449 D17 0.32244 -0.00028 0.06802 0.00000 0.06801 0.39045 D18 -2.82345 -0.00001 0.08451 0.00000 0.08452 -2.73893 D19 0.86332 0.00010 -0.00748 0.00000 -0.00745 0.85587 D20 -2.73358 -0.00050 -0.04841 0.00000 -0.04844 -2.78202 D21 2.95945 -0.00039 -0.01066 0.00000 -0.01063 2.94882 D22 -0.63746 -0.00098 -0.05159 0.00000 -0.05162 -0.68907 D23 -1.24918 0.00036 -0.00371 0.00000 -0.00368 -1.25286 D24 1.43710 -0.00024 -0.04464 0.00000 -0.04467 1.39243 D25 3.12486 0.00002 0.00174 0.00000 0.00174 3.12660 D26 -0.01431 -0.00025 -0.00611 0.00000 -0.00611 -0.02042 D27 -0.00092 0.00006 0.00026 0.00000 0.00026 -0.00065 D28 -3.14009 -0.00020 -0.00759 0.00000 -0.00758 3.13551 D29 -3.11839 0.00004 -0.00150 0.00000 -0.00150 -3.11988 D30 0.03948 0.00006 -0.00291 0.00000 -0.00291 0.03657 D31 0.00633 0.00001 0.00013 0.00000 0.00013 0.00646 D32 -3.11899 0.00003 -0.00128 0.00000 -0.00128 -3.12027 D33 -0.00467 -0.00010 -0.00076 0.00000 -0.00076 -0.00543 D34 3.14072 -0.00017 -0.00263 0.00000 -0.00263 3.13809 D35 3.13444 0.00017 0.00731 0.00000 0.00731 -3.14144 D36 -0.00336 0.00010 0.00544 0.00000 0.00544 0.00208 D37 0.00485 0.00007 0.00085 0.00000 0.00085 0.00571 D38 -3.14144 0.00007 0.00043 0.00000 0.00043 -3.14101 D39 -3.14055 0.00014 0.00273 0.00000 0.00273 -3.13782 D40 -0.00365 0.00014 0.00230 0.00000 0.00230 -0.00135 D41 0.00055 0.00000 -0.00045 0.00000 -0.00045 0.00010 D42 3.13171 0.00003 0.00023 0.00000 0.00023 3.13194 D43 -3.13635 -0.00000 -0.00003 0.00000 -0.00003 -3.13638 D44 -0.00519 0.00003 0.00066 0.00000 0.00066 -0.00453 D45 -0.00619 -0.00004 -0.00003 0.00000 -0.00003 -0.00622 D46 3.11931 -0.00006 0.00134 0.00000 0.00133 3.12065 D47 -3.13741 -0.00007 -0.00071 0.00000 -0.00071 -3.13812 D48 -0.01191 -0.00009 0.00066 0.00000 0.00066 -0.01125 D49 3.05054 0.00026 0.01289 0.00000 0.01286 3.06340 D50 -0.10038 0.00049 0.02014 0.00000 0.02011 -0.08027 D51 -0.00819 0.00027 0.00244 0.00000 0.00244 -0.00575 D52 3.12407 0.00051 0.00969 0.00000 0.00969 3.13376 D53 -3.02909 -0.00039 -0.02131 0.00000 -0.02134 -3.05044 D54 0.10328 -0.00003 -0.01318 0.00000 -0.01321 0.09008 D55 0.03051 -0.00058 -0.01051 0.00000 -0.01051 0.02000 D56 -3.12030 -0.00023 -0.00237 0.00000 -0.00237 -3.12266 D57 -0.01384 0.00012 0.00500 0.00000 0.00500 -0.00884 D58 3.13171 0.00006 0.00390 0.00000 0.00390 3.13562 D59 3.13708 -0.00012 -0.00224 0.00000 -0.00225 3.13483 D60 -0.00055 -0.00018 -0.00334 0.00000 -0.00335 -0.00390 D61 0.01367 -0.00020 -0.00440 0.00000 -0.00439 0.00928 D62 -3.13067 -0.00011 -0.00395 0.00000 -0.00395 -3.13462 D63 -3.13190 -0.00014 -0.00329 0.00000 -0.00329 -3.13519 D64 0.00695 -0.00005 -0.00284 0.00000 -0.00285 0.00410 D65 0.00862 -0.00011 -0.00366 0.00000 -0.00366 0.00495 D66 3.13798 0.00012 -0.00013 0.00000 -0.00013 3.13785 D67 -3.13023 -0.00019 -0.00411 0.00000 -0.00411 -3.13433 D68 -0.00086 0.00004 -0.00057 0.00000 -0.00058 -0.00144 D69 -0.03087 0.00050 0.01117 0.00000 0.01116 -0.01971 D70 3.11989 0.00015 0.00308 0.00000 0.00306 3.12295 D71 3.12289 0.00027 0.00764 0.00000 0.00764 3.13053 D72 -0.00954 -0.00008 -0.00044 0.00000 -0.00045 -0.00999 D73 3.12431 0.00013 0.01263 0.00000 0.01257 3.13688 D74 -0.02740 -0.00001 0.01225 0.00000 0.01219 -0.01521 D75 -0.01326 -0.00012 -0.00297 0.00000 -0.00296 -0.01623 D76 3.11821 -0.00026 -0.00336 0.00000 -0.00334 3.11488 D77 -3.12208 -0.00031 -0.01604 0.00000 -0.01609 -3.13816 D78 0.03494 -0.00019 -0.01852 0.00000 -0.01856 0.01638 D79 0.01514 -0.00003 0.00072 0.00000 0.00071 0.01585 D80 -3.11103 0.00009 -0.00176 0.00000 -0.00176 -3.11279 D81 0.00470 0.00011 0.00240 0.00000 0.00239 0.00709 D82 3.13617 0.00012 0.00297 0.00000 0.00297 3.13914 D83 -3.12662 0.00026 0.00277 0.00000 0.00275 -3.12387 D84 0.00485 0.00027 0.00334 0.00000 0.00333 0.00818 D85 0.00225 0.00004 0.00044 0.00000 0.00044 0.00269 D86 3.13460 0.00001 0.00063 0.00000 0.00063 3.13524 D87 -3.12921 0.00003 -0.00013 0.00000 -0.00013 -3.12934 D88 0.00314 -0.00000 0.00006 0.00000 0.00006 0.00320 D89 -0.00036 -0.00019 -0.00268 0.00000 -0.00268 -0.00304 D90 3.13165 -0.00007 0.00061 0.00000 0.00061 3.13226 D91 -3.13271 -0.00015 -0.00288 0.00000 -0.00287 -3.13558 D92 -0.00070 -0.00003 0.00042 0.00000 0.00042 -0.00028 D93 -0.00849 0.00019 0.00212 0.00000 0.00211 -0.00637 D94 3.11783 0.00007 0.00455 0.00000 0.00453 3.12235 D95 -3.14054 0.00007 -0.00116 0.00000 -0.00115 3.14149 D96 -0.01423 -0.00005 0.00127 0.00000 0.00126 -0.01297 Item Value Threshold Converged? Maximum Force 0.001847 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.539791 0.001800 NO RMS Displacement 0.114547 0.001200 NO Predicted change in Energy=-2.699834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.201438 0.023866 -0.078748 2 6 0 0.046560 -0.142264 1.749386 3 6 0 1.166891 -0.611116 2.455292 4 6 0 1.123358 -0.743479 3.843383 5 6 0 -0.035276 -0.403838 4.544245 6 6 0 -1.153343 0.062519 3.850699 7 6 0 -1.115814 0.189654 2.461582 8 1 0 -1.999374 0.534897 1.935154 9 1 0 -2.061662 0.320239 4.389051 10 1 0 -0.069389 -0.506321 5.625827 11 1 0 1.996170 -1.110539 4.377076 12 1 0 2.059725 -0.870770 1.894359 13 6 0 0.735368 1.727487 -0.504295 14 6 0 1.390063 2.539463 0.431629 15 6 0 1.870611 3.795855 0.061508 16 6 0 1.712097 4.250389 -1.248949 17 6 0 1.060679 3.448303 -2.187345 18 6 0 0.564102 2.198307 -1.815245 19 1 0 0.043347 1.589288 -2.548828 20 1 0 0.930691 3.797283 -3.208361 21 1 0 2.092757 5.226646 -1.537271 22 1 0 2.371707 4.418577 0.797879 23 1 0 1.523070 2.190925 1.451345 24 6 0 -1.575711 0.000082 -0.664084 25 6 0 -2.051676 -1.204779 -1.200077 26 6 0 -3.365621 -1.313132 -1.655360 27 6 0 -4.221577 -0.211299 -1.588121 28 6 0 -3.757095 0.997545 -1.067503 29 6 0 -2.440642 1.103900 -0.611577 30 1 0 -2.085853 2.055792 -0.225092 31 1 0 -4.415912 1.861088 -1.020574 32 1 0 -5.243925 -0.292714 -1.948014 33 1 0 -3.720243 -2.253043 -2.070686 34 1 0 -1.376107 -2.055093 -1.265385 35 6 0 1.356127 -1.065975 -0.641529 36 1 0 1.293843 -2.101510 -0.319498 37 1 0 1.802864 -0.863147 -1.609372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.842189 0.000000 3 C 2.785078 1.404730 0.000000 4 C 4.101448 2.430181 1.395068 0.000000 5 C 4.648766 2.808265 2.419069 1.396064 0.000000 6 C 4.156619 2.428420 2.790060 2.415171 1.395911 7 C 2.866342 1.403035 2.419094 2.791774 2.420182 8 H 3.026636 2.163077 3.407216 3.876472 3.397978 9 H 5.017040 3.409742 3.876907 3.401999 2.157455 10 H 5.735557 3.895225 3.404653 2.157775 1.086962 11 H 4.935819 3.412227 2.151833 1.086905 2.157347 12 H 2.854252 2.145826 1.085917 2.166029 3.410124 13 C 1.835347 3.008239 3.796634 5.015827 5.533913 14 C 2.828701 3.276147 3.751155 4.742247 5.254352 15 C 4.127191 4.656701 5.064268 5.955378 6.431543 16 C 4.638422 5.573098 6.136195 7.156618 7.633887 17 C 4.112329 5.423878 6.168002 7.344703 7.832906 18 C 2.806268 4.295662 5.147203 6.402105 6.897356 19 H 2.928623 4.633889 5.580802 6.889746 7.368203 20 H 4.956306 6.393823 7.180999 8.389443 8.870480 21 H 5.724797 6.619232 7.132830 8.095281 8.556618 22 H 4.979159 5.207009 5.431060 6.122115 6.563879 23 H 2.963789 2.777171 2.997701 3.806881 4.327501 24 C 1.871213 2.911505 4.198325 5.306139 5.446354 25 C 2.800619 3.772382 4.906458 5.977469 6.140408 26 C 4.122763 4.960464 6.159054 7.121209 7.095993 27 C 4.679376 5.418552 6.748676 7.638899 7.427523 28 C 4.194719 4.868452 6.264465 7.139103 6.878047 29 C 2.903612 3.648732 5.035997 5.996797 5.885708 30 H 3.062979 3.643789 4.987705 5.889605 5.744669 31 H 5.057898 5.621366 7.025747 7.818271 7.435527 32 H 5.765966 6.456210 7.783897 8.618919 8.324170 33 H 4.952950 5.765166 6.860356 7.792013 7.794604 34 H 2.866850 3.843403 4.732372 5.836709 6.186782 35 C 1.684572 2.878312 3.135762 4.502513 5.409868 36 H 2.401777 3.110408 3.152276 4.382111 5.320211 37 H 2.386245 3.858177 4.121828 5.496234 6.438689 6 7 8 9 10 6 C 0.000000 7 C 1.395428 0.000000 8 H 2.146677 1.084895 0.000000 9 H 1.086870 2.151004 2.464055 0.000000 10 H 2.156296 3.404677 4.293022 2.486356 0.000000 11 H 3.401848 3.878668 4.963347 4.302705 2.488171 12 H 3.875835 3.395628 4.295794 4.962642 4.311589 13 C 5.030439 3.819454 3.853829 5.809351 6.573882 14 C 4.928915 3.990205 4.215111 5.700926 6.195683 15 C 6.118829 5.261537 5.396404 6.802228 7.296161 16 C 7.194124 6.185038 6.141532 7.840560 8.547662 17 C 7.267971 6.080168 5.903123 7.923559 8.829596 18 C 6.293976 5.014784 4.837751 6.993931 7.942661 19 H 6.687080 5.329807 5.038903 7.360416 8.439743 20 H 8.253605 7.025057 6.759008 8.874947 9.877451 21 H 8.138526 7.187284 7.128519 8.743760 9.426121 22 H 6.381295 5.728394 5.956737 7.024789 7.315917 23 H 4.177343 3.462568 3.922259 4.997988 5.218942 24 C 4.534926 3.165001 2.687295 5.086533 6.487559 25 C 5.284259 4.028403 3.585929 5.793456 7.142147 26 C 6.091246 4.926379 4.263054 6.395554 8.033166 27 C 6.250584 5.119240 4.231839 6.377644 8.328790 28 C 5.642917 4.481461 3.509926 5.753887 7.788546 29 C 4.759572 3.469196 2.646568 5.075828 6.864463 30 H 4.631931 3.411988 2.643343 4.929812 6.698044 31 H 6.132578 5.080330 4.041629 6.097602 8.286828 32 H 7.105219 6.059581 5.127480 7.117648 9.175212 33 H 6.856647 5.769859 5.175012 7.148487 8.695750 34 H 5.541501 4.358547 4.164128 6.171291 7.182967 35 C 5.267926 4.161297 4.523435 6.237756 6.451748 36 H 5.297385 4.334776 4.783239 6.268550 6.304753 37 H 6.277610 5.118568 5.382862 7.232983 7.482028 11 12 13 14 15 11 H 0.000000 12 H 2.495078 0.000000 13 C 5.785482 3.776030 0.000000 14 C 5.408922 3.770639 1.401387 0.000000 15 C 6.535488 5.017220 2.426325 1.395147 0.000000 16 C 7.776401 6.018929 2.805984 2.419776 1.396075 17 C 8.046727 6.026010 2.428928 2.791686 2.415393 18 C 7.165482 5.041555 1.403422 2.418067 2.789503 19 H 7.685749 5.464392 2.162894 3.405820 3.875782 20 H 9.097298 7.007367 3.410892 3.878488 3.402278 21 H 8.668838 6.996832 3.892770 3.404600 2.156990 22 H 6.597182 5.410803 3.408112 2.151472 1.086795 23 H 4.436597 3.139783 2.158652 1.085813 2.151332 24 C 6.277349 4.529945 2.889731 4.055226 5.177983 25 C 6.891922 5.156618 4.104865 5.341104 6.479373 26 C 8.073422 6.498505 5.233395 6.466417 7.514486 27 C 8.663290 7.212303 5.431839 6.567845 7.476182 28 C 8.196800 6.789597 4.586092 5.578365 6.385630 29 C 7.033897 5.516551 3.238427 4.221780 5.127042 30 H 6.918708 5.499332 2.853950 3.570325 4.331693 31 H 8.892693 7.608794 5.178810 6.023158 6.665927 32 H 9.648554 8.272925 6.474372 7.595640 8.448148 33 H 8.692315 7.144248 6.176623 7.439417 8.508411 34 H 6.640920 4.815760 4.398352 5.625079 6.821687 35 C 5.059451 2.638917 2.864892 3.761915 4.939265 36 H 4.851092 2.646216 3.873921 4.702349 5.937738 37 H 5.994675 3.513142 3.011997 3.989216 4.950022 16 17 18 19 20 16 C 0.000000 17 C 1.395807 0.000000 18 C 2.418600 1.395542 0.000000 19 H 3.399394 2.149784 1.086386 0.000000 20 H 2.157591 1.086811 2.152182 2.469333 0.000000 21 H 1.086789 2.156453 3.403659 4.295778 2.487171 22 H 2.157053 3.401733 3.876268 4.962519 4.302615 23 H 3.401281 3.877483 3.404451 4.307312 4.964289 24 C 5.405262 4.600120 3.276609 2.949438 5.212882 25 C 6.627763 5.684419 4.336095 3.743669 6.160223 26 C 7.543286 6.522760 5.272427 4.565456 6.854666 27 C 7.431701 6.453989 5.362882 4.728070 6.726051 28 C 6.366002 5.520073 4.546834 4.121631 5.864908 29 C 5.248988 4.498723 3.416874 3.187278 5.036217 30 H 4.504328 3.961084 3.093730 3.186043 4.586091 31 H 6.581292 5.820107 5.054281 4.721697 6.092735 32 H 8.337549 7.334884 6.321076 5.644303 7.512818 33 H 8.513531 7.441517 6.183476 5.399698 7.715694 34 H 7.021139 6.088950 4.707246 4.116259 6.583827 35 C 5.362779 4.780747 3.558152 3.523010 5.515515 36 H 6.433152 5.860345 4.610662 4.489503 6.578235 37 H 5.127026 4.412878 3.308989 3.161157 5.003705 21 22 23 24 25 21 H 0.000000 22 H 2.486708 0.000000 23 H 4.297904 2.471768 0.000000 24 C 6.444927 6.102667 4.344799 0.000000 25 C 7.658542 7.428343 5.598184 1.401971 0.000000 26 C 8.519186 8.472768 6.769737 2.431242 1.394803 27 C 8.333345 8.402389 6.928925 2.810540 2.417861 28 C 7.233723 7.262598 5.970670 2.432307 2.788596 29 C 6.197229 6.011019 4.598726 1.403310 2.414048 30 H 5.407117 5.147725 3.981587 2.163077 3.403394 31 H 7.345525 7.477920 6.441326 3.414260 3.875742 32 H 9.190156 9.366646 7.969714 3.897436 3.403194 33 H 9.487953 9.478979 7.723075 3.413813 2.154282 34 H 8.070358 7.759612 5.815026 2.150616 1.087976 35 C 6.398598 5.760521 3.874970 3.119720 3.456061 36 H 7.471486 6.702377 4.649025 3.573481 3.573799 37 H 6.097116 5.832242 4.332855 3.612963 3.891235 26 27 28 29 30 26 C 0.000000 27 C 1.396860 0.000000 28 C 2.416207 1.395740 0.000000 29 C 2.790540 2.419735 1.397222 0.000000 30 H 3.877257 3.399833 2.150021 1.086896 0.000000 31 H 3.403195 2.157466 1.087174 2.154600 2.469792 32 H 2.157528 1.086899 2.156556 3.405143 4.296203 33 H 1.087053 2.157063 3.402067 3.877557 4.964223 34 H 2.158877 3.405941 3.876450 3.397048 4.299457 35 C 4.835684 5.721650 5.530335 4.373180 4.665413 36 H 4.910873 5.966754 5.972908 4.930146 5.358584 37 H 5.188240 6.059640 5.888034 4.782490 5.055547 31 32 33 34 35 31 H 0.000000 32 H 2.486889 0.000000 33 H 4.302646 2.485869 0.000000 34 H 4.963549 4.304879 2.486497 0.000000 35 C 6.482885 6.772409 5.405659 2.971978 0.000000 36 H 6.985341 6.976118 5.313256 2.832930 1.086239 37 H 6.814786 7.077945 5.713960 3.412465 1.085096 36 37 36 H 0.000000 37 H 1.859145 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.053924 0.055744 0.949483 2 6 0 -1.718379 -0.191801 0.199836 3 6 0 -2.817179 0.390198 0.853430 4 6 0 -4.103297 0.256615 0.329722 5 6 0 -4.307886 -0.453143 -0.854922 6 6 0 -3.221698 -1.035061 -1.510769 7 6 0 -1.934733 -0.909416 -0.986219 8 1 0 -1.103606 -1.383953 -1.497141 9 1 0 -3.374875 -1.596621 -2.428632 10 1 0 -5.309743 -0.556978 -1.263559 11 1 0 -4.945236 0.709129 0.847152 12 1 0 -2.639996 0.938676 1.773753 13 6 0 0.745793 1.533661 0.211439 14 6 0 -0.011601 2.538257 -0.405833 15 6 0 0.605309 3.697127 -0.877933 16 6 0 1.982657 3.870000 -0.729430 17 6 0 2.744647 2.874122 -0.116343 18 6 0 2.132440 1.706580 0.341461 19 1 0 2.737199 0.930136 0.801500 20 1 0 3.817853 3.000525 -0.000550 21 1 0 2.460686 4.776195 -1.091932 22 1 0 0.007921 4.466549 -1.359845 23 1 0 -1.084313 2.414517 -0.519711 24 6 0 0.953285 -1.348539 0.231876 25 6 0 1.170956 -2.460497 1.057523 26 6 0 1.906086 -3.554570 0.601384 27 6 0 2.442390 -3.547355 -0.688400 28 6 0 2.243067 -2.441768 -1.516675 29 6 0 1.506012 -1.346966 -1.057995 30 1 0 1.373265 -0.484704 -1.706244 31 1 0 2.665311 -2.426589 -2.518387 32 1 0 3.020434 -4.396768 -1.042956 33 1 0 2.068797 -4.408932 1.253515 34 1 0 0.765097 -2.454100 2.066943 35 6 0 -0.220163 0.297039 2.608375 36 1 0 -0.835262 -0.395944 3.175247 37 1 0 0.599105 0.785804 3.125427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3309568 0.3173719 0.2016763 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.1945421420 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.77D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999248 -0.002663 0.002614 0.038599 Ang= -4.44 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.55041965 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0080 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 15 0.002471633 -0.000162525 0.000109830 2 6 0.000530819 -0.000195803 0.000101124 3 6 -0.000086417 0.000594261 -0.000279245 4 6 0.000017613 0.000023214 0.000187390 5 6 0.000074626 -0.000150143 -0.000016807 6 6 -0.000299477 0.000005685 -0.000266978 7 6 -0.000205043 0.000043531 -0.000128700 8 1 0.000013131 0.000006449 -0.000185222 9 1 0.000071888 0.000040111 0.000085435 10 1 0.000063652 0.000074435 0.000030997 11 1 -0.000046025 -0.000109447 0.000005608 12 1 0.000016200 -0.000122906 0.000027191 13 6 -0.000932539 0.000155368 0.000130866 14 6 -0.000307713 -0.000115308 0.000300550 15 6 0.000172937 0.000227039 0.000066861 16 6 0.000059628 -0.000051332 0.000045032 17 6 -0.000387649 -0.000002768 0.000032081 18 6 0.000501930 -0.000075089 -0.000339960 19 1 -0.000049614 -0.000072381 0.000078261 20 1 0.000048506 0.000032300 0.000008917 21 1 -0.000026253 0.000032776 0.000033812 22 1 0.000005748 0.000004401 -0.000014174 23 1 0.000294103 -0.000259298 -0.000093834 24 6 -0.000735077 -0.001474361 -0.000625514 25 6 0.000380607 0.000390773 0.000855861 26 6 -0.000759714 0.000192066 -0.000270149 27 6 0.000087178 -0.000835647 -0.000235738 28 6 0.000873811 0.000693930 0.000281079 29 6 -0.000554222 0.000473809 -0.000191351 30 1 0.000071224 0.000123323 0.000269603 31 1 -0.000049584 -0.000016831 -0.000137983 32 1 -0.000032661 0.000042411 0.000018576 33 1 -0.000012555 -0.000073380 0.000143329 34 1 0.000371978 0.000206617 -0.000411462 35 6 -0.001791727 0.001144213 0.001167801 36 1 0.000291374 -0.000136559 -0.000432858 37 1 -0.000142318 -0.000652933 -0.000350229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471633 RMS 0.000464181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001484098 RMS 0.000262730 Search for a local minimum. Step number 29 out of a maximum of 208 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 20 26 27 28 29 DE= -2.25D-04 DEPred=-2.70D-04 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 3.5676D-01 1.3727D+00 Trust test= 8.32D-01 RLast= 4.58D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 0 -1 0 1 -1 1 -1 0 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00164 0.00224 0.00510 0.01296 0.01399 Eigenvalues --- 0.01532 0.01605 0.01729 0.01743 0.01760 Eigenvalues --- 0.01763 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01766 0.01768 Eigenvalues --- 0.01768 0.01770 0.01782 0.01789 0.01822 Eigenvalues --- 0.01867 0.01885 0.01940 0.01960 0.02286 Eigenvalues --- 0.02317 0.03246 0.06341 0.07282 0.09011 Eigenvalues --- 0.13582 0.15236 0.15701 0.15818 0.15980 Eigenvalues --- 0.15993 0.15998 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16010 0.16022 0.16029 0.16064 Eigenvalues --- 0.16094 0.16175 0.16282 0.18868 0.21423 Eigenvalues --- 0.21864 0.21984 0.22003 0.22006 0.22063 Eigenvalues --- 0.22232 0.23303 0.23344 0.23739 0.23899 Eigenvalues --- 0.24052 0.24589 0.26890 0.32210 0.34588 Eigenvalues --- 0.34755 0.34797 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34821 0.34869 0.34921 0.35031 0.35174 Eigenvalues --- 0.36560 0.38153 0.38312 0.38375 0.38447 Eigenvalues --- 0.38957 0.40196 0.41535 0.41689 0.41761 Eigenvalues --- 0.41786 0.41791 0.41839 0.41881 0.41950 Eigenvalues --- 0.42006 0.42292 0.45195 0.47107 0.50940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 RFO step: Lambda=-1.68993316D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.88760 0.69321 1.19439 Iteration 1 RMS(Cart)= 0.03815034 RMS(Int)= 0.00042529 Iteration 2 RMS(Cart)= 0.00083884 RMS(Int)= 0.00005223 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00005223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48123 -0.00047 -0.00132 -0.00208 -0.00340 3.47783 R2 3.46830 -0.00035 -0.00045 -0.00169 -0.00214 3.46617 R3 3.53608 0.00044 -0.00042 0.00342 0.00300 3.53908 R4 3.18338 -0.00148 0.00035 -0.00566 -0.00531 3.17807 R5 2.65456 -0.00031 -0.00003 -0.00154 -0.00157 2.65299 R6 2.65135 -0.00004 -0.00017 0.00134 0.00117 2.65252 R7 2.63630 0.00016 0.00012 -0.00055 -0.00043 2.63587 R8 2.05209 0.00003 -0.00009 0.00037 0.00028 2.05236 R9 2.63818 0.00003 0.00013 -0.00067 -0.00054 2.63764 R10 2.05395 0.00000 -0.00002 0.00005 0.00003 2.05398 R11 2.63789 0.00022 0.00008 0.00045 0.00053 2.63842 R12 2.05406 0.00002 0.00002 -0.00001 0.00001 2.05407 R13 2.63698 -0.00012 -0.00008 -0.00008 -0.00015 2.63682 R14 2.05389 -0.00001 -0.00000 -0.00008 -0.00008 2.05381 R15 2.05015 0.00008 0.00035 0.00019 0.00054 2.05070 R16 2.64824 0.00002 0.00047 -0.00286 -0.00238 2.64585 R17 2.65208 0.00003 0.00032 -0.00222 -0.00189 2.65019 R18 2.63645 0.00015 0.00047 -0.00113 -0.00066 2.63578 R19 2.05189 0.00003 -0.00045 0.00275 0.00229 2.05418 R20 2.63820 0.00004 -0.00033 0.00073 0.00040 2.63860 R21 2.05374 -0.00000 0.00003 -0.00010 -0.00007 2.05368 R22 2.63769 0.00021 0.00020 0.00030 0.00048 2.63818 R23 2.05373 0.00001 0.00000 -0.00008 -0.00008 2.05365 R24 2.63719 -0.00002 -0.00049 0.00066 0.00017 2.63736 R25 2.05378 -0.00000 -0.00000 -0.00009 -0.00009 2.05368 R26 2.05297 0.00001 0.00052 -0.00277 -0.00225 2.05072 R27 2.64934 -0.00071 -0.00005 -0.00402 -0.00408 2.64526 R28 2.65187 0.00041 -0.00037 0.00356 0.00318 2.65505 R29 2.63580 0.00051 0.00005 0.00183 0.00188 2.63767 R30 2.05598 0.00009 0.00006 0.00040 0.00046 2.05644 R31 2.63968 -0.00028 0.00011 -0.00236 -0.00225 2.63743 R32 2.05423 0.00001 0.00003 -0.00015 -0.00012 2.05411 R33 2.63757 0.00073 0.00022 0.00212 0.00234 2.63991 R34 2.05394 0.00002 0.00000 0.00012 0.00012 2.05406 R35 2.64037 -0.00054 -0.00024 -0.00176 -0.00201 2.63836 R36 2.05446 0.00001 0.00000 0.00005 0.00005 2.05451 R37 2.05394 0.00023 0.00054 -0.00145 -0.00090 2.05303 R38 2.05269 -0.00001 0.00023 -0.00090 -0.00067 2.05202 R39 2.05053 0.00013 0.00057 -0.00134 -0.00076 2.04977 A1 1.91586 -0.00065 -0.00123 -0.00545 -0.00672 1.90914 A2 1.80229 0.00015 -0.00063 0.00206 0.00141 1.80370 A3 1.90796 0.00031 -0.00043 0.00283 0.00237 1.91033 A4 1.78806 -0.00016 0.00015 -0.00608 -0.00588 1.78218 A5 1.90038 0.00090 0.00148 0.01624 0.01774 1.91812 A6 2.13917 -0.00068 0.00035 -0.01100 -0.01061 2.12856 A7 2.05075 0.00072 0.00048 0.00174 0.00221 2.05296 A8 2.15562 -0.00103 -0.00105 -0.00309 -0.00414 2.15149 A9 2.07672 0.00031 0.00057 0.00131 0.00188 2.07860 A10 2.10225 -0.00018 -0.00040 -0.00043 -0.00082 2.10143 A11 2.06685 0.00015 0.00039 0.00133 0.00173 2.06858 A12 2.11407 0.00003 -0.00004 -0.00092 -0.00095 2.11312 A13 2.09709 -0.00003 -0.00005 -0.00011 -0.00016 2.09693 A14 2.08926 0.00003 0.00005 0.00017 0.00023 2.08949 A15 2.09683 -0.00001 -0.00001 -0.00006 -0.00006 2.09677 A16 2.09046 0.00007 0.00018 0.00086 0.00104 2.09150 A17 2.09746 -0.00007 -0.00005 -0.00088 -0.00093 2.09653 A18 2.09525 -0.00000 -0.00013 0.00002 -0.00010 2.09515 A19 2.09843 -0.00012 -0.00006 -0.00051 -0.00057 2.09786 A20 2.09728 -0.00004 -0.00005 -0.00087 -0.00092 2.09636 A21 2.08743 0.00016 0.00011 0.00140 0.00151 2.08894 A22 2.10139 -0.00006 -0.00025 -0.00112 -0.00137 2.10002 A23 2.09867 -0.00014 -0.00037 -0.00022 -0.00060 2.09807 A24 2.08304 0.00020 0.00062 0.00137 0.00199 2.08503 A25 2.11634 -0.00069 0.00192 -0.00746 -0.00563 2.11071 A26 2.08574 0.00050 -0.00150 0.00606 0.00448 2.09021 A27 2.07886 0.00019 -0.00030 0.00277 0.00244 2.08130 A28 2.10078 -0.00002 -0.00018 0.00025 0.00010 2.10088 A29 2.09260 -0.00010 0.00036 -0.00167 -0.00131 2.09129 A30 2.08980 0.00012 -0.00022 0.00143 0.00121 2.09101 A31 2.09799 -0.00014 0.00023 -0.00174 -0.00151 2.09649 A32 2.08871 0.00009 -0.00013 0.00079 0.00065 2.08936 A33 2.09648 0.00006 -0.00010 0.00096 0.00086 2.09734 A34 2.09089 0.00011 -0.00015 0.00110 0.00095 2.09184 A35 2.09639 -0.00008 0.00011 -0.00092 -0.00081 2.09558 A36 2.09590 -0.00003 0.00004 -0.00019 -0.00014 2.09576 A37 2.09615 0.00001 0.00014 -0.00047 -0.00032 2.09583 A38 2.09774 -0.00006 -0.00002 -0.00033 -0.00036 2.09738 A39 2.08926 0.00005 -0.00012 0.00081 0.00069 2.08995 A40 2.10149 -0.00014 0.00024 -0.00182 -0.00154 2.09995 A41 2.09577 -0.00004 -0.00006 -0.00042 -0.00049 2.09528 A42 2.08592 0.00019 -0.00022 0.00225 0.00201 2.08794 A43 2.04086 0.00013 0.00157 -0.00263 -0.00100 2.03986 A44 2.16961 -0.00050 -0.00247 0.00135 -0.00107 2.16855 A45 2.07265 0.00037 0.00068 0.00123 0.00194 2.07458 A46 2.10757 -0.00005 -0.00044 -0.00000 -0.00047 2.10710 A47 2.07580 -0.00020 0.00063 -0.00381 -0.00318 2.07262 A48 2.09976 0.00025 -0.00019 0.00374 0.00355 2.10331 A49 2.09470 -0.00016 -0.00008 -0.00050 -0.00058 2.09411 A50 2.09346 0.00004 -0.00006 -0.00013 -0.00019 2.09328 A51 2.09499 0.00012 0.00014 0.00062 0.00076 2.09574 A52 2.09117 0.00008 0.00016 0.00083 0.00100 2.09217 A53 2.09596 0.00001 0.00003 0.00044 0.00047 2.09643 A54 2.09602 -0.00009 -0.00019 -0.00128 -0.00148 2.09454 A55 2.09577 -0.00001 -0.00007 -0.00019 -0.00026 2.09551 A56 2.09714 -0.00010 -0.00017 -0.00200 -0.00216 2.09498 A57 2.09026 0.00011 0.00023 0.00219 0.00242 2.09268 A58 2.10440 -0.00021 -0.00027 -0.00140 -0.00169 2.10271 A59 2.09554 0.00005 -0.00044 -0.00079 -0.00122 2.09432 A60 2.08317 0.00017 0.00072 0.00220 0.00293 2.08610 A61 2.06964 0.00041 -0.00268 0.00299 0.00064 2.07028 A62 2.04795 0.00026 0.00024 0.00798 0.00856 2.05651 A63 2.05582 -0.00071 -0.00349 -0.00694 -0.01005 2.04577 D1 -1.61649 -0.00032 0.00810 -0.01153 -0.00342 -1.61991 D2 1.51007 -0.00035 0.00853 -0.01526 -0.00671 1.50336 D3 2.77010 0.00004 0.00864 -0.00362 0.00501 2.77511 D4 -0.38653 0.00000 0.00908 -0.00735 0.00172 -0.38480 D5 0.46692 0.00058 0.00890 0.00676 0.01565 0.48257 D6 -2.68971 0.00054 0.00934 0.00303 0.01236 -2.67735 D7 0.38107 0.00031 -0.04467 -0.01071 -0.05537 0.32570 D8 -2.83324 0.00031 -0.04175 0.01154 -0.03024 -2.86348 D9 2.28713 0.00017 -0.04573 -0.01313 -0.05883 2.22831 D10 -0.92718 0.00017 -0.04281 0.00912 -0.03370 -0.96087 D11 -1.70697 -0.00023 -0.04428 -0.02078 -0.06504 -1.77201 D12 1.36190 -0.00023 -0.04136 0.00147 -0.03991 1.32199 D13 -1.76731 -0.00032 0.01946 -0.01973 -0.00030 -1.76762 D14 1.38649 -0.00024 0.02391 -0.01511 0.00880 1.39529 D15 2.52489 0.00039 0.02094 -0.01238 0.00858 2.53347 D16 -0.60449 0.00047 0.02540 -0.00775 0.01768 -0.58681 D17 0.39045 -0.00024 0.01853 -0.02171 -0.00321 0.38724 D18 -2.73893 -0.00015 0.02298 -0.01709 0.00589 -2.73303 D19 0.85587 0.00004 -0.00209 -0.02097 -0.02304 0.83283 D20 -2.78202 -0.00026 -0.01312 -0.01449 -0.02769 -2.80971 D21 2.94882 -0.00003 -0.00296 -0.01614 -0.01899 2.92982 D22 -0.68907 -0.00032 -0.01399 -0.00966 -0.02364 -0.71272 D23 -1.25286 0.00006 -0.00106 -0.01792 -0.01895 -1.27182 D24 1.39243 -0.00023 -0.01208 -0.01144 -0.02360 1.36883 D25 3.12660 0.00002 0.00048 0.00109 0.00156 3.12816 D26 -0.02042 -0.00009 -0.00166 -0.00247 -0.00414 -0.02456 D27 -0.00065 0.00007 0.00007 0.00468 0.00476 0.00410 D28 3.13551 -0.00004 -0.00207 0.00112 -0.00094 3.13457 D29 -3.11988 0.00000 -0.00041 0.00042 0.00000 -3.11988 D30 0.03657 -0.00000 -0.00079 -0.00179 -0.00259 0.03398 D31 0.00646 -0.00003 0.00004 -0.00336 -0.00333 0.00313 D32 -3.12027 -0.00003 -0.00035 -0.00557 -0.00592 -3.12619 D33 -0.00543 -0.00006 -0.00020 -0.00299 -0.00320 -0.00862 D34 3.13809 -0.00009 -0.00071 -0.00363 -0.00435 3.13375 D35 -3.14144 0.00005 0.00198 0.00066 0.00264 -3.13880 D36 0.00208 0.00002 0.00148 0.00002 0.00149 0.00357 D37 0.00571 0.00002 0.00023 -0.00008 0.00015 0.00586 D38 -3.14101 0.00006 0.00012 0.00232 0.00244 -3.13857 D39 -3.13782 0.00005 0.00074 0.00056 0.00130 -3.13651 D40 -0.00135 0.00009 0.00063 0.00297 0.00359 0.00224 D41 0.00010 0.00001 -0.00012 0.00140 0.00128 0.00138 D42 3.13194 0.00004 0.00006 0.00309 0.00316 3.13509 D43 -3.13638 -0.00002 -0.00001 -0.00099 -0.00100 -3.13738 D44 -0.00453 0.00001 0.00018 0.00070 0.00087 -0.00366 D45 -0.00622 -0.00001 -0.00001 0.00035 0.00034 -0.00588 D46 3.12065 -0.00001 0.00037 0.00253 0.00289 3.12354 D47 -3.13812 -0.00004 -0.00019 -0.00132 -0.00151 -3.13963 D48 -0.01125 -0.00004 0.00018 0.00086 0.00104 -0.01022 D49 3.06340 0.00011 0.00356 0.02263 0.02608 3.08948 D50 -0.08027 0.00025 0.00552 0.02587 0.03130 -0.04897 D51 -0.00575 0.00010 0.00066 0.00033 0.00099 -0.00476 D52 3.13376 0.00024 0.00263 0.00357 0.00621 3.13998 D53 -3.05044 -0.00017 -0.00574 -0.02525 -0.03113 -3.08157 D54 0.09008 0.00001 -0.00353 -0.01905 -0.02271 0.06737 D55 0.02000 -0.00020 -0.00286 -0.00392 -0.00677 0.01324 D56 -3.12266 -0.00003 -0.00066 0.00228 0.00165 -3.12101 D57 -0.00884 0.00004 0.00136 0.00269 0.00405 -0.00479 D58 3.13562 0.00002 0.00106 0.00166 0.00273 3.13834 D59 3.13483 -0.00009 -0.00059 -0.00053 -0.00117 3.13366 D60 -0.00390 -0.00011 -0.00090 -0.00156 -0.00248 -0.00639 D61 0.00928 -0.00008 -0.00120 -0.00217 -0.00336 0.00592 D62 -3.13462 -0.00006 -0.00108 -0.00341 -0.00448 -3.13910 D63 -3.13519 -0.00006 -0.00089 -0.00113 -0.00203 -3.13722 D64 0.00410 -0.00004 -0.00077 -0.00237 -0.00315 0.00094 D65 0.00495 -0.00002 -0.00100 -0.00141 -0.00240 0.00255 D66 3.13785 0.00005 -0.00002 -0.00011 -0.00016 3.13769 D67 -3.13433 -0.00004 -0.00112 -0.00017 -0.00128 -3.13562 D68 -0.00144 0.00002 -0.00015 0.00113 0.00097 -0.00047 D69 -0.01971 0.00017 0.00305 0.00450 0.00752 -0.01219 D70 3.12295 -0.00001 0.00086 -0.00166 -0.00086 3.12209 D71 3.13053 0.00010 0.00208 0.00321 0.00529 3.13582 D72 -0.00999 -0.00007 -0.00011 -0.00295 -0.00310 -0.01308 D73 3.13688 0.00004 0.00356 0.00009 0.00353 3.14041 D74 -0.01521 -0.00017 0.00343 -0.00807 -0.00472 -0.01993 D75 -0.01623 -0.00005 -0.00083 -0.00426 -0.00508 -0.02130 D76 3.11488 -0.00025 -0.00096 -0.01243 -0.01333 3.10154 D77 -3.13816 -0.00014 -0.00428 -0.00375 -0.00811 3.13691 D78 0.01638 -0.00013 -0.00497 -0.00487 -0.00991 0.00647 D79 0.01585 -0.00005 0.00020 0.00098 0.00118 0.01703 D80 -3.11279 -0.00004 -0.00049 -0.00015 -0.00062 -3.11341 D81 0.00709 0.00008 0.00067 0.00421 0.00487 0.01196 D82 3.13914 0.00004 0.00081 0.00273 0.00353 -3.14052 D83 -3.12387 0.00029 0.00079 0.01254 0.01331 -3.11056 D84 0.00818 0.00025 0.00093 0.01105 0.01197 0.02015 D85 0.00269 -0.00002 0.00011 -0.00083 -0.00071 0.00199 D86 3.13524 -0.00004 0.00016 -0.00198 -0.00181 3.13343 D87 -3.12934 0.00002 -0.00002 0.00066 0.00063 -3.12871 D88 0.00320 -0.00000 0.00003 -0.00049 -0.00047 0.00273 D89 -0.00304 -0.00008 -0.00074 -0.00241 -0.00315 -0.00618 D90 3.13226 -0.00003 0.00017 -0.00243 -0.00226 3.13000 D91 -3.13558 -0.00006 -0.00079 -0.00127 -0.00206 -3.13764 D92 -0.00028 -0.00001 0.00012 -0.00129 -0.00117 -0.00146 D93 -0.00637 0.00012 0.00059 0.00235 0.00293 -0.00345 D94 3.12235 0.00011 0.00128 0.00345 0.00469 3.12704 D95 3.14149 0.00008 -0.00032 0.00238 0.00206 -3.13964 D96 -0.01297 0.00007 0.00036 0.00347 0.00382 -0.00915 Item Value Threshold Converged? Maximum Force 0.001484 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.213787 0.001800 NO RMS Displacement 0.038186 0.001200 NO Predicted change in Energy=-5.657832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.210570 0.006625 -0.085936 2 6 0 0.064441 -0.147979 1.742117 3 6 0 1.184063 -0.617102 2.447316 4 6 0 1.142419 -0.741491 3.835975 5 6 0 -0.012209 -0.389777 4.536923 6 6 0 -1.129235 0.080746 3.843947 7 6 0 -1.094617 0.198485 2.454009 8 1 0 -1.975284 0.549511 1.925971 9 1 0 -2.032708 0.350172 4.384632 10 1 0 -0.043288 -0.484203 5.619334 11 1 0 2.013204 -1.112807 4.370063 12 1 0 2.073637 -0.888780 1.886616 13 6 0 0.744024 1.708984 -0.512257 14 6 0 1.341622 2.537088 0.445591 15 6 0 1.799133 3.806750 0.093316 16 6 0 1.668817 4.258667 -1.221371 17 6 0 1.072824 3.439486 -2.181956 18 6 0 0.605480 2.172822 -1.828482 19 1 0 0.127028 1.549368 -2.576839 20 1 0 0.965479 3.787444 -3.205898 21 1 0 2.027678 5.247163 -1.495436 22 1 0 2.258576 4.441777 0.846109 23 1 0 1.452349 2.187538 1.468911 24 6 0 -1.570650 -0.003434 -0.664336 25 6 0 -2.058122 -1.205227 -1.191157 26 6 0 -3.374491 -1.303117 -1.644855 27 6 0 -4.215986 -0.191060 -1.589099 28 6 0 -3.737244 1.018976 -1.080996 29 6 0 -2.421751 1.113672 -0.622984 30 1 0 -2.054419 2.062554 -0.242201 31 1 0 -4.387215 1.889806 -1.046349 32 1 0 -5.239180 -0.262787 -1.948846 33 1 0 -3.739907 -2.242980 -2.050658 34 1 0 -1.386078 -2.058586 -1.257198 35 6 0 1.337162 -1.105407 -0.653821 36 1 0 1.270858 -2.133857 -0.311711 37 1 0 1.765270 -0.935955 -1.635944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840389 0.000000 3 C 2.784617 1.403900 0.000000 4 C 4.099928 2.428690 1.394841 0.000000 5 C 4.645168 2.806293 2.418511 1.395778 0.000000 6 C 4.152656 2.427935 2.790863 2.415894 1.396192 7 C 2.862105 1.403654 2.420250 2.792439 2.419956 8 H 3.020009 2.163510 3.407970 3.877483 3.398969 9 H 5.013611 3.410143 3.877683 3.402085 2.157112 10 H 5.731969 3.893260 3.403785 2.156958 1.086967 11 H 4.935438 3.410964 2.151780 1.086919 2.157062 12 H 2.857225 2.146284 1.086064 2.165378 3.409381 13 C 1.834217 2.998724 3.789905 5.007062 5.520045 14 C 2.822241 3.243725 3.739069 4.720536 5.209451 15 C 4.122696 4.622508 5.048772 5.926657 6.374750 16 C 4.636331 5.547504 6.121060 7.131299 7.588927 17 C 4.113553 5.411570 6.156171 7.328091 7.809218 18 C 2.807994 4.292786 5.138179 6.392777 6.889617 19 H 2.931149 4.640935 5.572526 6.885001 7.374637 20 H 4.959702 6.386100 7.169842 8.374398 8.851910 21 H 5.722920 6.591176 7.116641 8.066697 8.504445 22 H 4.973290 5.165551 5.413935 6.086984 6.490184 23 H 2.952278 2.730488 2.982491 3.778658 4.266166 24 C 1.872803 2.912976 4.200882 5.306437 5.443444 25 C 2.799475 3.771889 4.908782 5.977506 6.136906 26 C 4.122900 4.963081 6.164162 7.124422 7.096020 27 C 4.678993 5.424105 6.755345 7.645058 7.432319 28 C 4.195263 4.876941 6.272559 7.147514 6.886325 29 C 2.905699 3.656038 5.042243 6.002271 5.889897 30 H 3.062914 3.648773 4.990173 5.891856 5.746701 31 H 5.060473 5.634301 7.037714 7.831837 7.450510 32 H 5.765656 6.462568 7.791651 8.626594 8.330819 33 H 4.952486 5.766041 6.864454 7.793845 7.792708 34 H 2.861159 3.840614 4.733595 5.836819 6.184195 35 C 1.681760 2.876978 3.143077 4.508729 5.410799 36 H 2.399343 3.101187 3.149653 4.377041 5.310116 37 H 2.389158 3.863291 4.136724 5.510686 6.446861 6 7 8 9 10 6 C 0.000000 7 C 1.395346 0.000000 8 H 2.148063 1.085181 0.000000 9 H 1.086828 2.151819 2.467397 0.000000 10 H 2.156489 3.404503 4.294427 2.485651 0.000000 11 H 3.402394 3.879343 4.964366 4.302316 2.486963 12 H 3.876791 3.397339 4.296975 4.963582 4.310248 13 C 5.013659 3.802754 3.831966 5.791039 6.559447 14 C 4.866988 3.929130 4.140513 5.628920 6.149292 15 C 6.043648 5.192903 5.311728 6.711657 7.234893 16 C 7.137336 6.134335 6.078081 7.772058 8.498316 17 C 7.241665 6.057562 5.875200 7.893559 8.803476 18 C 6.289870 5.012790 4.836465 6.991772 7.934145 19 H 6.705337 5.350396 5.068996 7.386786 8.446400 20 H 8.235761 7.011360 6.743024 8.855513 9.856435 21 H 8.072607 7.129936 7.056746 8.662705 9.367893 22 H 6.283541 5.642232 5.851616 6.904890 7.235161 23 H 4.091936 3.378429 3.826317 4.901322 5.157630 24 C 4.530624 3.160926 2.679396 5.082382 6.484480 25 C 5.279094 4.023181 3.578052 5.788725 7.138783 26 C 6.089598 4.924766 4.259202 6.394408 8.033428 27 C 6.254591 5.122637 4.233782 6.383189 8.334198 28 C 5.651288 4.489203 3.516639 5.764185 7.797389 29 C 4.763509 3.473721 2.648544 5.080404 6.868539 30 H 4.634668 3.415483 2.645096 4.933590 6.699867 31 H 6.148344 5.094534 4.055674 6.116350 8.302828 32 H 7.110986 6.064265 5.130989 7.125316 9.182792 33 H 6.852859 5.766310 5.169669 7.145062 8.694082 34 H 5.537544 4.353433 4.157150 6.168507 7.181118 35 C 5.264978 4.155995 4.512913 6.233838 6.453218 36 H 5.285301 4.322558 4.769185 6.256164 6.294890 37 H 6.280211 5.117971 5.374532 7.233677 7.490930 11 12 13 14 15 11 H 0.000000 12 H 2.494263 0.000000 13 C 5.780171 3.777677 0.000000 14 C 5.401318 3.788003 1.400126 0.000000 15 C 6.522150 5.033814 2.424994 1.394797 0.000000 16 C 7.761151 6.026581 2.803385 2.418606 1.396285 17 C 8.033470 6.024018 2.427064 2.791161 2.416459 18 C 7.155348 5.032976 1.402422 2.417851 2.790669 19 H 7.674913 5.445759 2.160708 3.403808 3.875750 20 H 9.083247 7.002056 3.409507 3.877918 3.402964 21 H 8.651792 7.006439 3.890131 3.403347 2.156653 22 H 6.582694 5.434307 3.406931 2.151525 1.086758 23 H 4.429844 3.166103 2.157722 1.087028 2.152759 24 C 6.278527 4.535639 2.883266 4.020885 5.142663 25 C 6.892853 5.161808 4.099458 5.314332 6.453542 26 C 8.077296 6.505771 5.226633 6.431085 7.476521 27 C 8.669720 7.219887 5.419544 6.516883 7.415839 28 C 8.205254 6.797984 4.569610 5.516340 6.308896 29 C 7.039642 5.524167 3.223164 4.163044 5.057827 30 H 6.921089 5.503007 2.833589 3.497333 4.243190 31 H 8.906098 7.620068 5.162127 5.955202 6.576049 32 H 9.656512 8.281300 6.461455 7.541855 8.382686 33 H 8.694897 7.150753 6.171736 7.409604 8.478020 34 H 6.641964 4.818884 4.391680 5.608926 6.809672 35 C 5.069172 2.653893 2.879697 3.804799 4.990082 36 H 4.848983 2.650908 3.883968 4.732466 5.977787 37 H 6.013723 3.536346 3.049807 4.071154 5.048242 16 17 18 19 20 16 C 0.000000 17 C 1.396063 0.000000 18 C 2.418681 1.395633 0.000000 19 H 3.399221 2.150118 1.085196 0.000000 20 H 2.157564 1.086763 2.152644 2.471376 0.000000 21 H 1.086746 2.156560 3.403694 4.295996 2.486911 22 H 2.157734 3.402907 3.877411 4.962469 4.303372 23 H 3.402066 3.878176 3.404438 4.304861 4.964935 24 C 5.382373 4.598350 3.290421 2.991818 5.221326 25 C 6.614010 5.688397 4.348813 3.779258 6.174796 26 C 7.519822 6.523754 5.287347 4.611496 6.869207 27 C 7.386894 6.442348 5.375107 4.781892 6.729793 28 C 6.304030 5.496156 4.555146 4.177495 5.856213 29 C 5.194401 4.477930 3.426244 3.240934 5.029296 30 H 4.432175 3.929153 3.098953 3.236140 4.569303 31 H 6.505202 5.788189 5.061505 4.778774 6.075855 32 H 8.288136 7.321377 6.332988 5.698638 7.515474 33 H 8.497848 7.447821 6.199279 5.441687 7.735712 34 H 7.017218 6.093453 4.711421 4.128956 6.595704 35 C 5.404202 4.802200 3.558367 3.494317 5.530934 36 H 6.469174 5.882107 4.614196 4.472729 6.597831 37 H 5.212032 4.463418 3.323655 3.121851 5.041322 21 22 23 24 25 21 H 0.000000 22 H 2.486924 0.000000 23 H 4.298798 2.473758 0.000000 24 C 6.419304 6.058409 4.299956 0.000000 25 C 7.643277 7.394119 5.559696 1.399813 0.000000 26 C 8.491873 8.422597 6.721502 2.429904 1.395797 27 C 8.280482 8.325465 6.865797 2.808593 2.417285 28 C 7.161260 7.167926 5.899104 2.431678 2.789026 29 C 6.135498 5.927898 4.531871 1.404994 2.415024 30 H 5.326899 5.044507 3.903966 2.163455 3.402781 31 H 7.254266 7.366172 6.365193 3.415162 3.876193 32 H 9.130846 9.282298 7.903272 3.895554 3.403147 33 H 9.469717 9.437109 7.679607 3.412203 2.155011 34 H 8.067493 7.743521 5.789465 2.146905 1.088221 35 C 6.445174 5.819798 3.919534 3.109634 3.438989 36 H 7.513550 6.749451 4.677393 3.568924 3.566215 37 H 6.190279 5.943395 4.415230 3.597496 3.858584 26 27 28 29 30 26 C 0.000000 27 C 1.395670 0.000000 28 C 2.416949 1.396979 0.000000 29 C 2.791559 2.419708 1.396161 0.000000 30 H 3.877856 3.400776 2.150472 1.086418 0.000000 31 H 3.402731 2.157290 1.087202 2.155150 2.473546 32 H 2.156794 1.086963 2.156825 3.404476 4.296807 33 H 1.086990 2.156401 3.403030 3.878518 4.964776 34 H 2.162127 3.406786 3.876908 3.396773 4.296590 35 C 4.818808 5.705105 5.517706 4.365168 4.659209 36 H 4.903740 5.959165 5.967683 4.927342 5.354640 37 H 5.152866 6.027643 5.865781 4.770556 5.052089 31 32 33 34 35 31 H 0.000000 32 H 2.484754 0.000000 33 H 4.302042 2.485830 0.000000 34 H 4.963978 4.306932 2.490800 0.000000 35 C 6.472547 6.755396 5.387193 2.947652 0.000000 36 H 6.981644 6.968623 5.305055 2.821156 1.085884 37 H 6.796000 7.043677 5.673382 3.366711 1.084691 36 37 36 H 0.000000 37 H 1.852836 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.061151 0.040705 0.967684 2 6 0 -1.704200 -0.290948 0.207796 3 6 0 -2.838267 0.215606 0.862189 4 6 0 -4.110871 0.012150 0.328647 5 6 0 -4.265256 -0.689463 -0.868057 6 6 0 -3.142623 -1.193942 -1.527258 7 6 0 -1.868535 -1.000039 -0.992383 8 1 0 -1.005742 -1.411793 -1.505866 9 1 0 -3.258102 -1.746142 -2.456200 10 1 0 -5.256915 -0.845369 -1.284954 11 1 0 -4.981833 0.402923 0.848372 12 1 0 -2.700933 0.757071 1.793581 13 6 0 0.646896 1.570073 0.243770 14 6 0 -0.166808 2.495131 -0.421441 15 6 0 0.372846 3.683570 -0.913220 16 6 0 1.730171 3.961365 -0.739696 17 6 0 2.548423 3.043447 -0.078728 18 6 0 2.011749 1.849352 0.404913 19 1 0 2.658100 1.132918 0.901505 20 1 0 3.606294 3.252762 0.055996 21 1 0 2.149276 4.888645 -1.121166 22 1 0 -0.267964 4.392638 -1.430549 23 1 0 -1.225678 2.287415 -0.552880 24 6 0 1.033052 -1.287174 0.228191 25 6 0 1.314083 -2.396795 1.033945 26 6 0 2.119937 -3.434529 0.562823 27 6 0 2.666850 -3.365873 -0.719388 28 6 0 2.407897 -2.256382 -1.527797 29 6 0 1.597512 -1.221653 -1.056761 30 1 0 1.412959 -0.356622 -1.687607 31 1 0 2.841378 -2.195163 -2.522962 32 1 0 3.300886 -4.169218 -1.085617 33 1 0 2.329020 -4.290649 1.199133 34 1 0 0.906812 -2.427863 2.042603 35 6 0 -0.239438 0.223511 2.629946 36 1 0 -0.826151 -0.510628 3.173960 37 1 0 0.555347 0.724063 3.172457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3329805 0.3166484 0.2031118 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1561.6704946012 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.76D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999509 -0.003501 0.001000 -0.031109 Ang= -3.59 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.55044025 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0080 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 15 0.000115050 -0.000342185 -0.000326138 2 6 -0.000145443 0.000179777 -0.000099123 3 6 0.000131548 -0.000204618 -0.000266923 4 6 0.000133528 -0.000044833 0.000336812 5 6 -0.000085709 0.000008871 0.000196310 6 6 -0.000056738 0.000046394 -0.000159316 7 6 0.000239795 -0.000055064 -0.000166504 8 1 0.000119052 -0.000211859 0.000028501 9 1 -0.000015572 0.000005982 -0.000013010 10 1 -0.000024530 0.000014232 0.000027756 11 1 -0.000024057 0.000001188 0.000007446 12 1 -0.000082720 0.000068229 0.000007973 13 6 -0.000951686 -0.000770663 0.000727808 14 6 0.000730230 -0.000063003 0.001509735 15 6 0.000222406 0.000499411 -0.000457487 16 6 0.000077941 0.000139814 0.000310277 17 6 0.000026930 -0.000419076 0.000007832 18 6 0.000362937 0.001052991 -0.000157732 19 1 -0.000383007 -0.000441590 -0.000655696 20 1 0.000057031 0.000001206 -0.000023714 21 1 -0.000016150 0.000051659 -0.000043462 22 1 -0.000011924 0.000070811 -0.000048035 23 1 0.000042507 0.000416444 -0.000846717 24 6 -0.000448822 0.000687918 -0.000127462 25 6 -0.000128282 -0.000292223 0.000059359 26 6 0.000116437 -0.000309122 -0.000199925 27 6 -0.000237128 0.000121525 -0.000019948 28 6 0.000148294 0.000084907 0.000045274 29 6 0.000149193 -0.000849169 -0.000070780 30 1 0.000024844 0.000451598 0.000218006 31 1 0.000072255 0.000063745 -0.000022047 32 1 0.000002404 -0.000008463 0.000004883 33 1 -0.000038347 -0.000075191 0.000023053 34 1 -0.000131354 -0.000064726 -0.000086206 35 6 -0.000031856 0.000208983 0.000664753 36 1 -0.000054147 -0.000202395 0.000127680 37 1 0.000095089 0.000178494 -0.000513234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509735 RMS 0.000333509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001296103 RMS 0.000230741 Search for a local minimum. Step number 30 out of a maximum of 208 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 20 22 24 27 28 29 30 DE= -2.06D-05 DEPred=-5.66D-05 R= 3.64D-01 Trust test= 3.64D-01 RLast= 1.55D-01 DXMaxT set to 3.57D-01 ITU= 0 1 -1 0 -1 0 1 -1 1 -1 0 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00083 0.00238 0.00490 0.01400 0.01439 Eigenvalues --- 0.01512 0.01622 0.01711 0.01745 0.01759 Eigenvalues --- 0.01762 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01766 Eigenvalues --- 0.01768 0.01771 0.01789 0.01797 0.01811 Eigenvalues --- 0.01872 0.01903 0.01944 0.01985 0.02121 Eigenvalues --- 0.02338 0.03180 0.06548 0.07618 0.09377 Eigenvalues --- 0.13329 0.15121 0.15622 0.15830 0.15985 Eigenvalues --- 0.15991 0.15998 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16009 0.16022 0.16040 0.16091 Eigenvalues --- 0.16109 0.16134 0.16280 0.18571 0.20193 Eigenvalues --- 0.21940 0.21996 0.22002 0.22028 0.22073 Eigenvalues --- 0.22101 0.23259 0.23474 0.23626 0.23987 Eigenvalues --- 0.24118 0.24281 0.26791 0.32289 0.34661 Eigenvalues --- 0.34794 0.34811 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34819 Eigenvalues --- 0.34828 0.34874 0.34967 0.35025 0.35766 Eigenvalues --- 0.36689 0.38304 0.38365 0.38416 0.38774 Eigenvalues --- 0.39859 0.40508 0.41639 0.41695 0.41755 Eigenvalues --- 0.41787 0.41802 0.41832 0.41879 0.41968 Eigenvalues --- 0.42107 0.42829 0.45126 0.49000 0.51333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 RFO step: Lambda=-1.29201143D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57304 -2.00000 0.95485 1.47211 Iteration 1 RMS(Cart)= 0.01724479 RMS(Int)= 0.00009066 Iteration 2 RMS(Cart)= 0.00012033 RMS(Int)= 0.00005989 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47783 -0.00010 0.00031 -0.00007 0.00025 3.47808 R2 3.46617 0.00047 0.00053 0.00145 0.00198 3.46815 R3 3.53908 0.00051 -0.00164 0.00300 0.00136 3.54044 R4 3.17807 -0.00021 0.00257 -0.00158 0.00099 3.17905 R5 2.65299 0.00018 0.00065 -0.00022 0.00043 2.65341 R6 2.65252 -0.00041 -0.00065 -0.00042 -0.00106 2.65146 R7 2.63587 0.00047 0.00029 0.00041 0.00069 2.63656 R8 2.05236 -0.00009 -0.00020 0.00001 -0.00019 2.05217 R9 2.63764 0.00018 0.00034 0.00015 0.00049 2.63813 R10 2.05398 -0.00002 -0.00003 -0.00000 -0.00003 2.05395 R11 2.63842 0.00006 -0.00016 0.00022 0.00006 2.63848 R12 2.05407 0.00003 0.00001 0.00005 0.00006 2.05413 R13 2.63682 -0.00008 -0.00000 -0.00001 -0.00001 2.63681 R14 2.05381 0.00001 0.00003 -0.00001 0.00003 2.05383 R15 2.05070 -0.00018 0.00007 -0.00080 -0.00073 2.04997 R16 2.64585 0.00130 0.00143 0.00109 0.00250 2.64836 R17 2.65019 0.00089 0.00109 0.00127 0.00235 2.65255 R18 2.63578 0.00070 0.00069 0.00089 0.00158 2.63736 R19 2.05418 -0.00093 -0.00137 -0.00083 -0.00220 2.05198 R20 2.63860 -0.00024 -0.00045 -0.00039 -0.00084 2.63776 R21 2.05368 0.00000 0.00005 -0.00003 0.00002 2.05369 R22 2.63818 0.00010 -0.00004 0.00035 0.00031 2.63849 R23 2.05365 0.00005 0.00004 0.00008 0.00011 2.05377 R24 2.63736 -0.00020 -0.00050 -0.00024 -0.00073 2.63663 R25 2.05368 0.00002 0.00003 -0.00000 0.00003 2.05372 R26 2.05072 0.00087 0.00141 0.00028 0.00168 2.05240 R27 2.64526 0.00060 0.00170 0.00015 0.00184 2.64710 R28 2.65505 -0.00045 -0.00168 0.00035 -0.00133 2.65372 R29 2.63767 0.00009 -0.00076 0.00042 -0.00034 2.63733 R30 2.05644 -0.00003 -0.00015 -0.00000 -0.00015 2.05629 R31 2.63743 0.00026 0.00105 0.00003 0.00109 2.63852 R32 2.05411 0.00007 0.00008 0.00007 0.00014 2.05426 R33 2.63991 0.00016 -0.00082 0.00061 -0.00020 2.63971 R34 2.05406 -0.00000 -0.00005 0.00002 -0.00003 2.05403 R35 2.63836 -0.00009 0.00065 -0.00044 0.00020 2.63857 R36 2.05451 0.00001 -0.00002 0.00002 -0.00000 2.05451 R37 2.05303 0.00048 0.00085 -0.00015 0.00071 2.05374 R38 2.05202 0.00024 0.00048 0.00017 0.00065 2.05267 R39 2.04977 0.00053 0.00082 0.00065 0.00147 2.05124 A1 1.90914 0.00019 0.00181 -0.00069 0.00112 1.91026 A2 1.80370 -0.00007 -0.00114 0.00110 -0.00004 1.80365 A3 1.91033 -0.00009 -0.00138 -0.00082 -0.00222 1.90812 A4 1.78218 0.00011 0.00263 0.00240 0.00505 1.78723 A5 1.91812 -0.00022 -0.00630 -0.00014 -0.00644 1.91169 A6 2.12856 0.00012 0.00483 -0.00166 0.00318 2.13174 A7 2.05296 0.00042 -0.00054 0.00113 0.00059 2.05355 A8 2.15149 -0.00039 0.00086 -0.00107 -0.00020 2.15128 A9 2.07860 -0.00003 -0.00030 -0.00007 -0.00038 2.07822 A10 2.10143 -0.00007 0.00001 -0.00001 0.00000 2.10143 A11 2.06858 -0.00002 -0.00041 0.00007 -0.00032 2.06826 A12 2.11312 0.00008 0.00036 -0.00005 0.00033 2.11345 A13 2.09693 -0.00006 0.00003 -0.00002 0.00001 2.09693 A14 2.08949 0.00005 -0.00005 0.00014 0.00009 2.08959 A15 2.09677 0.00001 0.00002 -0.00012 -0.00010 2.09667 A16 2.09150 -0.00011 -0.00029 -0.00007 -0.00036 2.09114 A17 2.09653 0.00008 0.00035 -0.00002 0.00033 2.09686 A18 2.09515 0.00003 -0.00006 0.00009 0.00003 2.09518 A19 2.09786 0.00005 0.00019 -0.00024 -0.00005 2.09781 A20 2.09636 -0.00001 0.00035 -0.00012 0.00024 2.09660 A21 2.08894 -0.00005 -0.00055 0.00036 -0.00018 2.08875 A22 2.10002 0.00022 0.00037 0.00042 0.00079 2.10081 A23 2.09807 -0.00016 -0.00007 -0.00046 -0.00053 2.09754 A24 2.08503 -0.00006 -0.00031 0.00005 -0.00027 2.08476 A25 2.11071 0.00107 0.00405 -0.00273 0.00136 2.11207 A26 2.09021 -0.00051 -0.00322 0.00369 0.00051 2.09073 A27 2.08130 -0.00057 -0.00132 -0.00096 -0.00224 2.07906 A28 2.10088 -0.00010 -0.00020 0.00050 0.00030 2.10118 A29 2.09129 0.00022 0.00087 -0.00017 0.00072 2.09201 A30 2.09101 -0.00012 -0.00071 -0.00033 -0.00102 2.08999 A31 2.09649 0.00016 0.00084 -0.00014 0.00070 2.09719 A32 2.08936 0.00000 -0.00039 0.00034 -0.00005 2.08931 A33 2.09734 -0.00017 -0.00045 -0.00020 -0.00065 2.09669 A34 2.09184 0.00004 -0.00054 -0.00003 -0.00055 2.09129 A35 2.09558 0.00002 0.00044 -0.00003 0.00041 2.09599 A36 2.09576 -0.00006 0.00010 0.00006 0.00015 2.09591 A37 2.09583 0.00025 0.00025 0.00048 0.00075 2.09658 A38 2.09738 -0.00014 0.00014 -0.00053 -0.00039 2.09699 A39 2.08995 -0.00010 -0.00039 0.00006 -0.00034 2.08961 A40 2.09995 0.00022 0.00086 0.00018 0.00105 2.10100 A41 2.09528 -0.00003 0.00016 0.00014 0.00030 2.09558 A42 2.08794 -0.00019 -0.00106 -0.00028 -0.00133 2.08661 A43 2.03986 0.00026 0.00175 -0.00113 0.00071 2.04058 A44 2.16855 -0.00021 -0.00171 0.00164 0.00002 2.16856 A45 2.07458 -0.00005 -0.00025 -0.00053 -0.00074 2.07384 A46 2.10710 0.00004 -0.00017 0.00074 0.00055 2.10765 A47 2.07262 0.00015 0.00190 -0.00036 0.00155 2.07417 A48 2.10331 -0.00019 -0.00168 -0.00046 -0.00213 2.10118 A49 2.09411 -0.00015 0.00018 -0.00050 -0.00032 2.09379 A50 2.09328 0.00008 0.00003 0.00014 0.00017 2.09344 A51 2.09574 0.00007 -0.00020 0.00036 0.00016 2.09590 A52 2.09217 -0.00005 -0.00029 -0.00015 -0.00043 2.09174 A53 2.09643 0.00002 -0.00017 0.00006 -0.00012 2.09631 A54 2.09454 0.00003 0.00047 0.00008 0.00054 2.09508 A55 2.09551 0.00012 0.00005 0.00040 0.00045 2.09596 A56 2.09498 0.00002 0.00078 -0.00015 0.00063 2.09561 A57 2.09268 -0.00014 -0.00083 -0.00025 -0.00108 2.09160 A58 2.10271 0.00010 0.00049 0.00006 0.00053 2.10324 A59 2.09432 0.00008 0.00014 0.00063 0.00078 2.09510 A60 2.08610 -0.00018 -0.00064 -0.00071 -0.00134 2.08476 A61 2.07028 -0.00001 -0.00273 0.00097 -0.00134 2.06894 A62 2.05651 -0.00017 -0.00359 0.00034 -0.00283 2.05368 A63 2.04577 0.00014 0.00111 -0.00152 0.00007 2.04584 D1 -1.61991 0.00016 0.00845 0.00898 0.01743 -1.60248 D2 1.50336 0.00021 0.01023 0.00781 0.01804 1.52140 D3 2.77511 -0.00000 0.00532 0.00605 0.01137 2.78649 D4 -0.38480 0.00005 0.00710 0.00488 0.01198 -0.37282 D5 0.48257 -0.00004 0.00101 0.00787 0.00888 0.49144 D6 -2.67735 0.00001 0.00279 0.00670 0.00949 -2.66786 D7 0.32570 0.00021 -0.01492 0.00850 -0.00641 0.31930 D8 -2.86348 -0.00006 -0.02313 0.00833 -0.01479 -2.87827 D9 2.22831 0.00025 -0.01437 0.01056 -0.00380 2.22451 D10 -0.96087 -0.00002 -0.02257 0.01039 -0.01219 -0.97306 D11 -1.77201 0.00033 -0.01045 0.01004 -0.00042 -1.77244 D12 1.32199 0.00007 -0.01866 0.00987 -0.00881 1.31318 D13 -1.76762 0.00011 0.01693 0.00122 0.01814 -1.74948 D14 1.39529 0.00009 0.01687 0.00205 0.01895 1.41424 D15 2.53347 -0.00011 0.01443 0.00075 0.01515 2.54862 D16 -0.58681 -0.00013 0.01437 0.00158 0.01597 -0.57084 D17 0.38724 0.00001 0.01737 -0.00007 0.01728 0.40452 D18 -2.73303 -0.00001 0.01731 0.00076 0.01809 -2.71494 D19 0.83283 -0.00004 0.00801 0.00176 0.00985 0.84268 D20 -2.80971 -0.00009 0.00052 0.00090 0.00136 -2.80835 D21 2.92982 0.00000 0.00553 0.00031 0.00590 2.93572 D22 -0.71272 -0.00005 -0.00196 -0.00055 -0.00259 -0.71530 D23 -1.27182 0.00005 0.00716 0.00228 0.00951 -1.26231 D24 1.36883 -0.00000 -0.00033 0.00142 0.00102 1.36985 D25 3.12816 -0.00001 -0.00025 -0.00009 -0.00035 3.12781 D26 -0.02456 0.00003 0.00033 0.00026 0.00060 -0.02396 D27 0.00410 -0.00006 -0.00197 0.00104 -0.00093 0.00317 D28 3.13457 -0.00001 -0.00139 0.00139 0.00001 3.13458 D29 -3.11988 -0.00001 -0.00035 -0.00008 -0.00043 -3.12031 D30 0.03398 0.00005 0.00043 -0.00004 0.00038 0.03436 D31 0.00313 0.00005 0.00145 -0.00125 0.00020 0.00333 D32 -3.12619 0.00011 0.00223 -0.00121 0.00101 -3.12518 D33 -0.00862 0.00003 0.00119 -0.00018 0.00101 -0.00761 D34 3.13375 0.00002 0.00124 -0.00043 0.00081 3.13455 D35 -3.13880 -0.00002 0.00058 -0.00054 0.00004 -3.13875 D36 0.00357 -0.00002 0.00064 -0.00080 -0.00016 0.00341 D37 0.00586 0.00001 0.00014 -0.00048 -0.00034 0.00551 D38 -3.13857 -0.00001 -0.00094 0.00121 0.00027 -3.13830 D39 -3.13651 0.00002 0.00008 -0.00022 -0.00014 -3.13665 D40 0.00224 -0.00000 -0.00099 0.00147 0.00048 0.00272 D41 0.00138 -0.00002 -0.00065 0.00026 -0.00040 0.00098 D42 3.13509 -0.00004 -0.00129 0.00125 -0.00004 3.13505 D43 -3.13738 -0.00000 0.00042 -0.00143 -0.00101 -3.13839 D44 -0.00366 -0.00002 -0.00022 -0.00044 -0.00066 -0.00432 D45 -0.00588 -0.00001 -0.00015 0.00062 0.00046 -0.00542 D46 3.12354 -0.00007 -0.00092 0.00057 -0.00035 3.12319 D47 -3.13963 0.00000 0.00048 -0.00037 0.00011 -3.13953 D48 -0.01022 -0.00005 -0.00029 -0.00042 -0.00070 -0.01092 D49 3.08948 -0.00021 -0.00804 0.00365 -0.00442 3.08507 D50 -0.04897 -0.00015 -0.00858 0.00410 -0.00450 -0.05347 D51 -0.00476 0.00006 0.00014 0.00370 0.00384 -0.00092 D52 3.13998 0.00011 -0.00039 0.00414 0.00375 -3.13946 D53 -3.08157 0.00021 0.00836 -0.00294 0.00539 -3.07618 D54 0.06737 0.00014 0.00667 -0.00737 -0.00073 0.06663 D55 0.01324 -0.00001 0.00041 -0.00316 -0.00274 0.01050 D56 -3.12101 -0.00008 -0.00128 -0.00759 -0.00886 -3.12987 D57 -0.00479 -0.00004 -0.00055 -0.00159 -0.00214 -0.00693 D58 3.13834 -0.00002 -0.00026 -0.00105 -0.00130 3.13704 D59 3.13366 -0.00010 -0.00000 -0.00204 -0.00205 3.13161 D60 -0.00639 -0.00007 0.00029 -0.00150 -0.00121 -0.00760 D61 0.00592 -0.00002 0.00039 -0.00108 -0.00069 0.00524 D62 -3.13910 0.00002 0.00098 0.00050 0.00149 -3.13761 D63 -3.13722 -0.00004 0.00010 -0.00163 -0.00153 -3.13875 D64 0.00094 -0.00000 0.00069 -0.00004 0.00064 0.00159 D65 0.00255 0.00007 0.00016 0.00162 0.00178 0.00433 D66 3.13769 0.00006 0.00005 0.00378 0.00382 3.14152 D67 -3.13562 0.00003 -0.00043 0.00003 -0.00039 -3.13601 D68 -0.00047 0.00002 -0.00054 0.00219 0.00165 0.00118 D69 -0.01219 -0.00006 -0.00057 0.00051 -0.00007 -0.01226 D70 3.12209 0.00001 0.00113 0.00492 0.00603 3.12812 D71 3.13582 -0.00005 -0.00046 -0.00164 -0.00210 3.13372 D72 -0.01308 0.00003 0.00124 0.00277 0.00400 -0.00908 D73 3.14041 0.00004 0.00161 0.00128 0.00275 -3.14003 D74 -0.01993 0.00000 0.00502 -0.00401 0.00088 -0.01905 D75 -0.02130 0.00006 0.00144 0.00052 0.00199 -0.01931 D76 3.10154 0.00002 0.00485 -0.00477 0.00012 3.10166 D77 3.13691 -0.00005 -0.00020 -0.00360 -0.00389 3.13302 D78 0.00647 -0.00003 -0.00003 -0.00103 -0.00114 0.00534 D79 0.01703 -0.00007 -0.00033 -0.00274 -0.00308 0.01395 D80 -3.11341 -0.00005 -0.00016 -0.00017 -0.00032 -3.11373 D81 0.01196 -0.00002 -0.00149 0.00133 -0.00019 0.01177 D82 -3.14052 0.00000 -0.00081 0.00088 0.00008 -3.14044 D83 -3.11056 0.00002 -0.00498 0.00671 0.00167 -3.10889 D84 0.02015 0.00004 -0.00430 0.00627 0.00193 0.02209 D85 0.00199 -0.00001 0.00039 -0.00096 -0.00056 0.00142 D86 3.13343 -0.00000 0.00090 -0.00176 -0.00085 3.13258 D87 -3.12871 -0.00003 -0.00029 -0.00052 -0.00083 -3.12954 D88 0.00273 -0.00002 0.00023 -0.00132 -0.00111 0.00162 D89 -0.00618 -0.00001 0.00070 -0.00124 -0.00053 -0.00671 D90 3.13000 -0.00001 0.00111 -0.00212 -0.00101 3.12899 D91 -3.13764 -0.00002 0.00019 -0.00044 -0.00024 -3.13788 D92 -0.00146 -0.00002 0.00061 -0.00132 -0.00072 -0.00218 D93 -0.00345 0.00005 -0.00073 0.00311 0.00237 -0.00108 D94 3.12704 0.00003 -0.00088 0.00056 -0.00036 3.12668 D95 -3.13964 0.00005 -0.00116 0.00399 0.00284 -3.13680 D96 -0.00915 0.00003 -0.00131 0.00144 0.00011 -0.00904 Item Value Threshold Converged? Maximum Force 0.001296 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.073199 0.001800 NO RMS Displacement 0.017250 0.001200 NO Predicted change in Energy=-4.928516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.203806 0.011735 -0.087426 2 6 0 0.061880 -0.149254 1.740538 3 6 0 1.188652 -0.603888 2.444287 4 6 0 1.149643 -0.731501 3.833100 5 6 0 -0.010012 -0.398566 4.535432 6 6 0 -1.134065 0.056615 3.843506 7 6 0 -1.101172 0.178097 2.453852 8 1 0 -1.986958 0.516564 1.926969 9 1 0 -2.041535 0.311436 4.384607 10 1 0 -0.039319 -0.495105 5.617739 11 1 0 2.026118 -1.090734 4.366108 12 1 0 2.081675 -0.860940 1.882370 13 6 0 0.741419 1.714595 -0.511021 14 6 0 1.338044 2.543226 0.448912 15 6 0 1.803081 3.810970 0.096268 16 6 0 1.684458 4.260410 -1.219903 17 6 0 1.093129 3.440484 -2.182974 18 6 0 0.617129 2.177219 -1.830419 19 1 0 0.147435 1.552152 -2.584251 20 1 0 0.997984 3.785092 -3.209271 21 1 0 2.050325 5.246369 -1.494082 22 1 0 2.260098 4.446049 0.850505 23 1 0 1.442143 2.196693 1.472716 24 6 0 -1.579260 -0.001972 -0.662373 25 6 0 -2.071980 -1.210216 -1.171863 26 6 0 -3.388378 -1.310040 -1.624494 27 6 0 -4.225896 -0.193559 -1.585265 28 6 0 -3.742270 1.021405 -1.094119 29 6 0 -2.426821 1.117388 -0.635918 30 1 0 -2.057108 2.071207 -0.268959 31 1 0 -4.387704 1.896027 -1.072842 32 1 0 -5.249005 -0.266485 -1.944967 33 1 0 -3.757308 -2.254523 -2.016356 34 1 0 -1.404279 -2.067620 -1.227429 35 6 0 1.336460 -1.093818 -0.657445 36 1 0 1.268927 -2.125111 -0.323128 37 1 0 1.762909 -0.917313 -1.639905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840519 0.000000 3 C 2.785405 1.404126 0.000000 4 C 4.100918 2.429209 1.395208 0.000000 5 C 4.645953 2.806913 2.419058 1.396037 0.000000 6 C 4.152606 2.427991 2.790895 2.415897 1.396226 7 C 2.861596 1.403091 2.419687 2.792107 2.419948 8 H 3.018623 2.162362 3.406983 3.876760 3.398509 9 H 5.013029 3.409941 3.877727 3.402278 2.157298 10 H 5.732792 3.893911 3.404489 2.157418 1.086999 11 H 4.936620 3.411485 2.152153 1.086901 2.157219 12 H 2.857979 2.146202 1.085963 2.165822 3.409940 13 C 1.835264 3.000870 3.782754 5.002141 5.522390 14 C 2.825350 3.247513 3.729366 4.712967 5.212586 15 C 4.126210 4.628043 5.038025 5.918187 6.380728 16 C 4.639620 5.553567 6.110115 7.123063 7.596129 17 C 4.115646 5.416977 6.146350 7.321325 7.816151 18 C 2.810371 4.297966 5.131697 6.389027 6.895799 19 H 2.934314 4.648215 5.569456 6.884902 7.383765 20 H 4.961337 6.391868 7.159764 8.367652 8.859994 21 H 5.726230 6.597683 7.104839 8.057606 8.512657 22 H 4.977067 5.171183 5.402778 6.077500 6.496337 23 H 2.956613 2.735018 2.975141 3.772438 4.269000 24 C 1.873520 2.913592 4.204162 5.309275 5.443988 25 C 2.801494 3.763121 4.906720 5.971405 6.122394 26 C 4.124737 4.957332 6.164644 7.121353 7.084407 27 C 4.680591 5.426597 6.761878 7.651436 7.434960 28 C 4.195757 4.886438 6.282984 7.161074 6.902023 29 C 2.905772 3.666818 5.051940 6.015115 5.906094 30 H 3.063677 3.668602 5.005278 5.913148 5.776899 31 H 5.059997 5.647750 7.050924 7.850757 7.475432 32 H 5.767237 6.465462 7.798899 8.633945 8.334271 33 H 4.954505 5.756093 6.861811 7.785493 7.772562 34 H 2.865181 3.826040 4.727294 5.823803 6.159569 35 C 1.682283 2.875252 3.143664 4.509009 5.409468 36 H 2.399197 3.101562 3.158979 4.385271 5.312462 37 H 2.388331 3.861451 4.136258 5.510390 6.445707 6 7 8 9 10 6 C 0.000000 7 C 1.395342 0.000000 8 H 2.147579 1.084796 0.000000 9 H 1.086842 2.151716 2.466788 0.000000 10 H 2.156564 3.404544 4.294015 2.485959 0.000000 11 H 3.402393 3.878995 4.963627 4.302583 2.487446 12 H 3.876718 3.396572 4.295728 4.963519 4.311083 13 C 5.022772 3.813979 3.850080 5.803522 6.561557 14 C 4.880351 3.945047 4.165051 5.647312 6.151858 15 C 6.063316 5.214466 5.344996 6.739263 7.240399 16 C 7.159195 6.158042 6.115430 7.803073 8.505274 17 C 7.261503 6.079332 5.909981 7.921502 8.810360 18 C 6.305321 5.030310 4.863847 7.012574 7.940234 19 H 6.722717 5.369313 5.096977 7.409180 8.455695 20 H 8.257653 7.034758 6.780421 8.886616 9.864694 21 H 8.097143 7.155801 7.097485 8.698038 9.375987 22 H 6.304406 5.664298 5.885331 6.934620 7.240777 23 H 4.103344 3.392022 3.845506 4.916230 5.159625 24 C 4.528198 3.157824 2.672038 5.077789 6.484937 25 C 5.257230 4.001960 3.548486 5.761139 7.123328 26 C 6.070312 4.907012 4.232416 6.368082 8.020614 27 C 6.252484 5.120204 4.225269 6.376976 8.336764 28 C 5.666894 4.502739 3.530291 5.780398 7.814134 29 C 4.781390 3.490886 2.668868 5.099380 6.885385 30 H 4.671505 3.451287 2.691456 4.975210 6.731319 31 H 6.175765 5.117631 4.082323 6.148105 8.330056 32 H 7.109398 6.062325 5.123085 7.119366 9.186274 33 H 6.823543 5.740684 5.134478 7.106360 8.671701 34 H 5.504523 4.322840 4.119192 6.128700 7.154876 35 C 5.261706 4.152106 4.507508 6.229597 6.452067 36 H 5.281584 4.316683 4.758379 6.249695 6.297804 37 H 6.277642 5.114853 5.370297 7.230378 7.489972 11 12 13 14 15 11 H 0.000000 12 H 2.494965 0.000000 13 C 5.771196 3.762710 0.000000 14 C 5.387350 3.767776 1.401450 0.000000 15 C 6.504459 5.009443 2.427079 1.395633 0.000000 16 C 7.743061 6.000842 2.805888 2.419435 1.395841 17 C 8.018284 6.000541 2.428543 2.791394 2.415830 18 C 7.145749 5.015985 1.403667 2.418477 2.790654 19 H 7.669536 5.432771 2.162750 3.405856 3.876674 20 H 9.067365 6.977450 3.410768 3.878166 3.402269 21 H 8.631413 6.978584 3.892695 3.404343 2.156551 22 H 6.562788 5.409318 3.408956 2.152254 1.086768 23 H 4.418136 3.150546 2.158389 1.085862 2.151923 24 C 6.282498 4.540483 2.890513 4.027860 5.153087 25 C 6.890414 5.167512 4.111744 5.323861 6.468119 26 C 8.077882 6.513161 5.238651 6.440942 7.492464 27 C 8.678217 7.228785 5.428561 6.525741 7.430503 28 C 8.218851 6.805956 4.574274 5.523266 6.320570 29 C 7.051576 5.530107 3.226453 4.169422 5.067894 30 H 6.939341 5.509558 2.831523 3.502171 4.249851 31 H 8.924126 7.628041 5.162990 5.959764 6.584804 32 H 9.666254 8.291005 6.470399 7.550785 8.397869 33 H 8.691275 7.157922 6.185343 7.420145 8.495370 34 H 6.633972 4.824811 4.407087 5.620530 6.826211 35 C 5.070673 2.657110 2.874491 3.801594 4.984252 36 H 4.861297 2.668877 3.880323 4.732250 5.974803 37 H 6.014279 3.537119 3.040520 4.064357 5.037119 16 17 18 19 20 16 C 0.000000 17 C 1.396229 0.000000 18 C 2.419010 1.395245 0.000000 19 H 3.399786 2.149687 1.086086 0.000000 20 H 2.157489 1.086781 2.152101 2.469839 0.000000 21 H 1.086806 2.156854 3.403947 4.296126 2.486891 22 H 2.156945 3.402202 3.877409 4.963420 4.302508 23 H 3.401152 3.877228 3.404663 4.307050 4.963999 24 C 5.397277 4.615669 3.307164 3.015028 5.241253 25 C 6.636330 5.715703 4.374896 3.814619 6.207158 26 C 7.545017 6.554639 5.314835 4.649221 6.907392 27 C 7.409697 6.469587 5.397738 4.813679 6.764317 28 C 6.321103 5.515309 4.569726 4.199046 5.880632 29 C 5.207902 4.492238 3.437398 3.257577 5.046591 30 H 4.438043 3.932222 3.098538 3.238828 4.573448 31 H 6.517905 5.801489 5.069649 4.792712 6.094139 32 H 8.312124 7.349894 6.355811 5.730418 7.552391 33 H 8.525931 7.482486 6.229816 5.482727 7.778997 34 H 7.041613 6.122853 4.740079 4.165517 6.629691 35 C 5.394925 4.790234 3.548660 3.482459 5.516353 36 H 6.461559 5.870756 4.605085 4.460122 6.582836 37 H 5.195322 4.442288 3.305335 3.098355 5.016038 21 22 23 24 25 21 H 0.000000 22 H 2.486283 0.000000 23 H 4.297940 2.473014 0.000000 24 C 6.435116 6.067485 4.303675 0.000000 25 C 7.667118 7.406093 5.563262 1.400787 0.000000 26 C 8.519566 8.435844 6.724866 2.430972 1.395616 27 C 8.306147 8.338289 6.869587 2.809469 2.417405 28 C 7.180838 7.179009 5.903226 2.431525 2.788556 29 C 6.150590 5.937731 4.536531 1.404288 2.414723 30 H 5.334190 5.052855 3.910747 2.163605 3.403409 31 H 7.269831 7.375307 6.368468 3.414417 3.875710 32 H 9.158334 9.295659 7.906913 3.896414 3.403206 33 H 9.500776 9.451229 7.682528 3.413377 2.155012 34 H 8.093196 7.757149 5.794590 2.148676 1.088143 35 C 6.434869 5.815252 3.921252 3.113451 3.449005 36 H 7.504694 6.748332 4.683273 3.568610 3.566377 37 H 6.172103 5.934223 4.414559 3.600488 3.874432 26 27 28 29 30 26 C 0.000000 27 C 1.396247 0.000000 28 C 2.417059 1.396874 0.000000 29 C 2.791824 2.420023 1.396269 0.000000 30 H 3.878477 3.400804 2.150056 1.086792 0.000000 31 H 3.403211 2.157575 1.087199 2.154587 2.471556 32 H 2.157231 1.086948 2.157048 3.404914 4.296744 33 H 1.087066 2.157078 3.403300 3.878864 4.965482 34 H 2.160610 3.406123 3.876345 3.397021 4.298226 35 C 4.827632 5.710615 5.518908 4.364880 4.656674 36 H 4.903915 5.959611 5.967167 4.926478 5.354861 37 H 5.166259 6.032627 5.862039 4.764644 5.040167 31 32 33 34 35 31 H 0.000000 32 H 2.485740 0.000000 33 H 4.302869 2.486474 0.000000 34 H 4.963388 4.305911 2.488792 0.000000 35 C 6.471305 6.760958 5.398180 2.963920 0.000000 36 H 6.980623 6.969096 5.305357 2.822605 1.086229 37 H 6.787230 7.048658 5.692332 3.394764 1.085468 36 37 36 H 0.000000 37 H 1.853832 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.057014 0.042229 0.961735 2 6 0 -1.705275 -0.277465 0.207718 3 6 0 -2.832157 0.255450 0.854023 4 6 0 -4.107873 0.061992 0.323243 5 6 0 -4.272432 -0.656926 -0.862083 6 6 0 -3.156892 -1.188102 -1.512365 7 6 0 -1.880305 -1.003202 -0.980278 8 1 0 -1.023803 -1.435784 -1.486300 9 1 0 -3.279721 -1.753823 -2.432202 10 1 0 -5.266082 -0.804992 -1.277178 11 1 0 -4.973129 0.473809 0.836168 12 1 0 -2.686670 0.809889 1.776383 13 6 0 0.661710 1.566937 0.235858 14 6 0 -0.144459 2.497088 -0.434197 15 6 0 0.403601 3.684130 -0.922411 16 6 0 1.760029 3.957776 -0.739126 17 6 0 2.569939 3.037432 -0.070943 18 6 0 2.026777 1.844840 0.408026 19 1 0 2.667885 1.129878 0.915365 20 1 0 3.626722 3.245045 0.074649 21 1 0 2.184864 4.884185 -1.116522 22 1 0 -0.230859 4.395731 -1.444090 23 1 0 -1.202417 2.295265 -0.572360 24 6 0 1.022571 -1.300947 0.226580 25 6 0 1.277034 -2.420312 1.029372 26 6 0 2.072643 -3.467553 0.562427 27 6 0 2.636458 -3.399860 -0.713126 28 6 0 2.403399 -2.282099 -1.517831 29 6 0 1.601931 -1.238369 -1.051094 30 1 0 1.438889 -0.367406 -1.680346 31 1 0 2.850202 -2.220335 -2.507050 32 1 0 3.263323 -4.210338 -1.075925 33 1 0 2.260638 -4.330484 1.196241 34 1 0 0.859161 -2.451971 2.033580 35 6 0 -0.233537 0.239372 2.623074 36 1 0 -0.820761 -0.490578 3.172833 37 1 0 0.568001 0.737371 3.159520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3316497 0.3173296 0.2024293 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.8267563294 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.76D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001041 0.000297 0.004385 Ang= 0.52 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.55044991 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0080 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 15 0.000692676 -0.000197606 -0.000260656 2 6 0.000064107 0.000175122 -0.000099739 3 6 0.000073442 -0.000073132 -0.000055139 4 6 -0.000010026 0.000001358 0.000091338 5 6 -0.000020606 0.000050144 0.000016470 6 6 0.000004408 0.000018692 -0.000060885 7 6 -0.000011994 -0.000025146 0.000001781 8 1 -0.000126049 -0.000024539 -0.000140354 9 1 0.000001259 -0.000010300 -0.000001140 10 1 -0.000005118 -0.000019091 -0.000002211 11 1 -0.000007730 -0.000006012 -0.000008734 12 1 -0.000028807 -0.000039846 -0.000004775 13 6 -0.000557576 0.000148128 0.000546721 14 6 0.000077069 0.000128652 0.000108189 15 6 0.000075047 -0.000089099 -0.000115971 16 6 -0.000002108 0.000018096 0.000048467 17 6 0.000161571 -0.000145088 -0.000034862 18 6 0.000153469 -0.000006669 0.000147660 19 1 -0.000378644 -0.000100580 -0.000116612 20 1 -0.000009385 0.000007250 -0.000011111 21 1 -0.000059336 0.000016862 -0.000021079 22 1 -0.000000346 -0.000011968 0.000014697 23 1 0.000007767 0.000091376 -0.000120153 24 6 -0.000258273 0.000114871 -0.000208901 25 6 0.000125461 0.000009524 0.000039195 26 6 -0.000051040 0.000047809 -0.000027934 27 6 0.000014747 -0.000052032 -0.000007054 28 6 0.000001243 0.000018005 0.000009192 29 6 0.000193722 -0.000167837 -0.000116312 30 1 0.000031387 0.000157676 0.000232872 31 1 -0.000011739 0.000000719 -0.000001655 32 1 -0.000001723 0.000018592 0.000011042 33 1 -0.000000017 -0.000010060 0.000029393 34 1 0.000012271 -0.000015976 -0.000014548 35 6 -0.000107849 0.000098189 0.000231814 36 1 0.000044934 -0.000083396 0.000017808 37 1 -0.000086216 -0.000042688 -0.000116813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692676 RMS 0.000137677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791792 RMS 0.000126330 Search for a local minimum. Step number 31 out of a maximum of 208 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 20 22 24 27 29 30 31 DE= -9.66D-06 DEPred=-4.93D-06 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 6.0000D-01 1.9248D-01 Trust test= 1.96D+00 RLast= 6.42D-02 DXMaxT set to 3.57D-01 ITU= 1 0 1 -1 0 -1 0 1 -1 1 -1 0 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00063 0.00247 0.00474 0.01419 0.01444 Eigenvalues --- 0.01481 0.01639 0.01732 0.01754 0.01760 Eigenvalues --- 0.01763 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01768 Eigenvalues --- 0.01770 0.01784 0.01793 0.01796 0.01842 Eigenvalues --- 0.01886 0.01917 0.01928 0.02095 0.02169 Eigenvalues --- 0.02329 0.03105 0.06341 0.07588 0.09382 Eigenvalues --- 0.13270 0.15011 0.15527 0.15800 0.15983 Eigenvalues --- 0.15991 0.15998 0.16000 0.16001 0.16005 Eigenvalues --- 0.16007 0.16010 0.16026 0.16042 0.16045 Eigenvalues --- 0.16093 0.16121 0.16293 0.18457 0.19755 Eigenvalues --- 0.21926 0.21974 0.22000 0.22027 0.22037 Eigenvalues --- 0.22094 0.23066 0.23299 0.23512 0.23903 Eigenvalues --- 0.24005 0.24257 0.26320 0.32158 0.34673 Eigenvalues --- 0.34798 0.34810 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.34819 Eigenvalues --- 0.34833 0.34877 0.34932 0.35054 0.35627 Eigenvalues --- 0.36789 0.38305 0.38373 0.38411 0.38790 Eigenvalues --- 0.39672 0.40092 0.41604 0.41703 0.41770 Eigenvalues --- 0.41778 0.41828 0.41875 0.41912 0.41942 Eigenvalues --- 0.42112 0.42596 0.45415 0.48584 0.50823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 RFO step: Lambda=-1.32784660D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.01993 -0.07323 -2.00000 0.92699 1.12631 Iteration 1 RMS(Cart)= 0.00932679 RMS(Int)= 0.00006358 Iteration 2 RMS(Cart)= 0.00005623 RMS(Int)= 0.00005429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47808 -0.00026 0.00027 -0.00011 0.00015 3.47823 R2 3.46815 -0.00021 0.00018 0.00014 0.00032 3.46847 R3 3.54044 -0.00003 -0.00011 0.00104 0.00093 3.54137 R4 3.17905 -0.00013 0.00028 -0.00062 -0.00034 3.17871 R5 2.65341 0.00003 0.00010 -0.00016 -0.00007 2.65334 R6 2.65146 -0.00003 -0.00007 0.00014 0.00007 2.65153 R7 2.63656 0.00010 0.00003 0.00007 0.00010 2.63666 R8 2.05217 -0.00001 -0.00001 -0.00001 -0.00002 2.05215 R9 2.63813 0.00006 0.00003 -0.00005 -0.00002 2.63810 R10 2.05395 -0.00001 -0.00000 -0.00002 -0.00002 2.05392 R11 2.63848 0.00002 -0.00003 0.00002 -0.00001 2.63847 R12 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05413 R13 2.63681 -0.00007 0.00001 -0.00012 -0.00010 2.63671 R14 2.05383 -0.00000 0.00000 -0.00001 -0.00001 2.05383 R15 2.04997 0.00016 -0.00006 0.00010 0.00004 2.05000 R16 2.64836 0.00009 0.00015 0.00008 0.00023 2.64859 R17 2.65255 -0.00008 0.00013 -0.00006 0.00007 2.65262 R18 2.63736 -0.00001 0.00004 -0.00003 0.00000 2.63737 R19 2.05198 -0.00014 -0.00014 -0.00014 -0.00028 2.05170 R20 2.63776 0.00001 -0.00002 -0.00013 -0.00015 2.63761 R21 2.05369 0.00000 0.00000 -0.00001 -0.00001 2.05369 R22 2.63849 -0.00001 -0.00004 -0.00002 -0.00005 2.63844 R23 2.05377 0.00000 0.00001 0.00000 0.00001 2.05377 R24 2.63663 -0.00009 0.00000 -0.00024 -0.00024 2.63640 R25 2.05372 0.00001 0.00001 0.00002 0.00002 2.05374 R26 2.05240 0.00030 0.00012 0.00015 0.00027 2.05267 R27 2.64710 -0.00008 0.00027 -0.00049 -0.00023 2.64687 R28 2.65372 -0.00015 -0.00016 0.00020 0.00002 2.65374 R29 2.63733 0.00004 -0.00011 0.00023 0.00012 2.63745 R30 2.05629 0.00002 -0.00003 0.00007 0.00004 2.05633 R31 2.63852 0.00000 0.00013 -0.00024 -0.00010 2.63842 R32 2.05426 -0.00000 0.00001 -0.00003 -0.00002 2.05424 R33 2.63971 0.00003 -0.00015 0.00020 0.00006 2.63977 R34 2.05403 -0.00000 -0.00001 -0.00000 -0.00001 2.05402 R35 2.63857 -0.00000 0.00013 -0.00026 -0.00014 2.63843 R36 2.05451 0.00001 -0.00000 0.00002 0.00002 2.05452 R37 2.05374 0.00023 0.00003 0.00027 0.00030 2.05404 R38 2.05267 0.00008 0.00003 0.00008 0.00012 2.05279 R39 2.05124 0.00006 0.00003 0.00015 0.00019 2.05142 A1 1.91026 0.00006 0.00046 -0.00024 0.00021 1.91047 A2 1.80365 -0.00011 -0.00004 -0.00036 -0.00040 1.80326 A3 1.90812 0.00005 -0.00013 -0.00015 -0.00029 1.90782 A4 1.78723 -0.00035 0.00038 0.00029 0.00069 1.78792 A5 1.91169 0.00023 -0.00118 0.00155 0.00039 1.91207 A6 2.13174 0.00011 0.00059 -0.00113 -0.00052 2.13122 A7 2.05355 0.00039 -0.00014 0.00029 0.00015 2.05371 A8 2.15128 -0.00050 0.00028 -0.00038 -0.00010 2.15118 A9 2.07822 0.00011 -0.00014 0.00011 -0.00004 2.07818 A10 2.10143 -0.00012 0.00006 -0.00012 -0.00005 2.10138 A11 2.06826 0.00005 -0.00014 0.00018 0.00005 2.06831 A12 2.11345 0.00007 0.00004 -0.00006 -0.00001 2.11344 A13 2.09693 0.00000 0.00002 0.00004 0.00005 2.09698 A14 2.08959 -0.00001 -0.00002 -0.00002 -0.00003 2.08956 A15 2.09667 0.00000 -0.00000 -0.00002 -0.00002 2.09665 A16 2.09114 0.00002 -0.00007 0.00005 -0.00002 2.09112 A17 2.09686 -0.00001 0.00006 -0.00007 -0.00001 2.09685 A18 2.09518 -0.00001 0.00001 0.00001 0.00003 2.09521 A19 2.09781 -0.00001 0.00003 -0.00006 -0.00003 2.09778 A20 2.09660 0.00000 0.00006 -0.00010 -0.00004 2.09656 A21 2.08875 0.00001 -0.00009 0.00016 0.00007 2.08882 A22 2.10081 -0.00001 0.00010 -0.00002 0.00008 2.10089 A23 2.09754 -0.00006 0.00004 -0.00002 0.00002 2.09756 A24 2.08476 0.00007 -0.00015 0.00004 -0.00011 2.08465 A25 2.11207 0.00075 0.00019 -0.00106 -0.00085 2.11122 A26 2.09073 -0.00079 -0.00017 0.00122 0.00108 2.09181 A27 2.07906 0.00004 -0.00019 -0.00025 -0.00040 2.07866 A28 2.10118 -0.00011 0.00000 0.00009 0.00010 2.10128 A29 2.09201 0.00011 0.00005 0.00007 0.00013 2.09214 A30 2.08999 -0.00000 -0.00009 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2.09379 -0.00001 0.00003 -0.00000 0.00003 2.09382 A50 2.09344 -0.00001 0.00002 -0.00012 -0.00010 2.09334 A51 2.09590 0.00001 -0.00005 0.00013 0.00009 2.09599 A52 2.09174 0.00002 -0.00008 0.00003 -0.00005 2.09170 A53 2.09631 0.00002 -0.00002 0.00019 0.00016 2.09647 A54 2.09508 -0.00003 0.00011 -0.00021 -0.00011 2.09497 A55 2.09596 -0.00002 0.00003 -0.00002 0.00001 2.09597 A56 2.09561 0.00000 0.00013 -0.00023 -0.00009 2.09552 A57 2.09160 0.00002 -0.00017 0.00025 0.00008 2.09169 A58 2.10324 -0.00005 0.00014 -0.00012 -0.00001 2.10323 A59 2.09510 0.00002 0.00010 0.00013 0.00023 2.09534 A60 2.08476 0.00003 -0.00024 0.00003 -0.00020 2.08456 A61 2.06894 0.00007 -0.00029 0.00019 0.00028 2.06921 A62 2.05368 -0.00007 -0.00092 0.00107 0.00052 2.05420 A63 2.04584 -0.00003 0.00030 -0.00128 -0.00055 2.04529 D1 -1.60248 -0.00027 0.00003 0.00099 0.00102 -1.60146 D2 1.52140 -0.00022 0.00019 0.00217 0.00236 1.52376 D3 2.78649 0.00015 -0.00057 0.00092 0.00035 2.78684 D4 -0.37282 0.00020 -0.00041 0.00210 0.00169 -0.37113 D5 0.49144 0.00007 -0.00120 0.00265 0.00144 0.49288 D6 -2.66786 0.00012 -0.00104 0.00383 0.00278 -2.66508 D7 0.31930 0.00034 0.00556 0.00924 0.01481 0.33411 D8 -2.87827 0.00024 0.00389 0.00749 0.01137 -2.86690 D9 2.22451 0.00008 0.00586 0.00888 0.01476 2.23927 D10 -0.97306 -0.00002 0.00419 0.00713 0.01131 -0.96175 D11 -1.77244 0.00011 0.00619 0.00863 0.01481 -1.75763 D12 1.31318 0.00002 0.00451 0.00687 0.01137 1.32455 D13 -1.74948 -0.00010 -0.00080 -0.00233 -0.00315 -1.75263 D14 1.41424 -0.00012 -0.00158 -0.00090 -0.00247 1.41178 D15 2.54862 -0.00000 -0.00142 -0.00205 -0.00349 2.54513 D16 -0.57084 -0.00002 -0.00221 -0.00062 -0.00280 -0.57365 D17 0.40452 -0.00006 -0.00060 -0.00365 -0.00428 0.40024 D18 -2.71494 -0.00009 -0.00139 -0.00222 -0.00359 -2.71854 D19 0.84268 -0.00010 0.00149 -0.00240 -0.00085 0.84183 D20 -2.80835 -0.00017 0.00237 -0.00281 -0.00050 -2.80885 D21 2.93572 0.00013 0.00124 -0.00184 -0.00053 2.93519 D22 -0.71530 0.00007 0.00212 -0.00225 -0.00018 -0.71549 D23 -1.26231 -0.00008 0.00121 -0.00087 0.00039 -1.26192 D24 1.36985 -0.00014 0.00209 -0.00128 0.00074 1.37059 D25 3.12781 0.00000 -0.00011 0.00008 -0.00003 3.12778 D26 -0.02396 -0.00001 0.00034 -0.00093 -0.00060 -0.02456 D27 0.00317 -0.00004 -0.00028 -0.00104 -0.00132 0.00185 D28 3.13458 -0.00005 0.00017 -0.00205 -0.00188 3.13270 D29 -3.12031 -0.00001 0.00002 -0.00002 -0.00000 -3.12031 D30 0.03436 0.00001 0.00020 0.00053 0.00073 0.03509 D31 0.00333 0.00004 0.00018 0.00118 0.00136 0.00469 D32 -3.12518 0.00006 0.00036 0.00173 0.00209 -3.12309 D33 -0.00761 0.00001 0.00021 0.00016 0.00037 -0.00724 D34 3.13455 -0.00000 0.00029 -0.00052 -0.00023 3.13432 D35 -3.13875 0.00002 -0.00027 0.00120 0.00094 -3.13781 D36 0.00341 0.00001 -0.00018 0.00052 0.00034 0.00375 D37 0.00551 0.00002 -0.00003 0.00059 0.00056 0.00607 D38 -3.13830 -0.00001 -0.00013 -0.00050 -0.00063 -3.13894 D39 -3.13665 0.00003 -0.00012 0.00128 0.00116 -3.13549 D40 0.00272 -0.00000 -0.00022 0.00019 -0.00003 0.00269 D41 0.00098 -0.00002 -0.00007 -0.00045 -0.00052 0.00046 D42 3.13505 -0.00003 -0.00017 -0.00087 -0.00104 3.13401 D43 -3.13839 0.00002 0.00003 0.00064 0.00067 -3.13772 D44 -0.00432 -0.00000 -0.00007 0.00022 0.00015 -0.00417 D45 -0.00542 -0.00001 -0.00001 -0.00044 -0.00045 -0.00587 D46 3.12319 -0.00004 -0.00018 -0.00099 -0.00117 3.12201 D47 -3.13953 0.00000 0.00009 -0.00002 0.00007 -3.13945 D48 -0.01092 -0.00002 -0.00008 -0.00057 -0.00065 -0.01157 D49 3.08507 -0.00017 -0.00164 -0.00154 -0.00323 3.08183 D50 -0.05347 -0.00011 -0.00205 0.00074 -0.00135 -0.05482 D51 -0.00092 -0.00005 -0.00002 0.00016 0.00014 -0.00078 D52 -3.13946 0.00002 -0.00043 0.00244 0.00202 -3.13744 D53 -3.07618 0.00013 0.00219 0.00052 0.00265 -3.07353 D54 0.06663 0.00020 0.00147 0.00119 0.00261 0.06924 D55 0.01050 0.00006 0.00048 -0.00123 -0.00075 0.00975 D56 -3.12987 0.00012 -0.00024 -0.00056 -0.00079 -3.13066 D57 -0.00693 0.00003 -0.00034 0.00131 0.00097 -0.00596 D58 3.13704 0.00002 -0.00024 0.00078 0.00054 3.13758 D59 3.13161 -0.00004 0.00008 -0.00097 -0.00091 3.13070 D60 -0.00760 -0.00005 0.00018 -0.00150 -0.00134 -0.00894 D61 0.00524 -0.00001 0.00023 -0.00170 -0.00146 0.00377 D62 -3.13761 -0.00004 0.00033 -0.00165 -0.00132 -3.13893 D63 -3.13875 -0.00000 0.00013 -0.00117 -0.00103 -3.13978 D64 0.00159 -0.00003 0.00023 -0.00112 -0.00089 0.00070 D65 0.00433 0.00002 0.00022 0.00063 0.00085 0.00518 D66 3.14152 -0.00004 0.00010 0.00047 0.00056 -3.14111 D67 -3.13601 0.00005 0.00012 0.00058 0.00071 -3.13530 D68 0.00118 -0.00001 -0.00000 0.00042 0.00041 0.00159 D69 -0.01226 -0.00005 -0.00057 0.00084 0.00025 -0.01200 D70 3.12812 -0.00011 0.00014 0.00018 0.00029 3.12841 D71 3.13372 0.00001 -0.00045 0.00100 0.00055 3.13427 D72 -0.00908 -0.00005 0.00027 0.00033 0.00059 -0.00850 D73 -3.14003 -0.00001 -0.00022 0.00064 0.00030 -3.13973 D74 -0.01905 -0.00001 0.00017 0.00112 0.00119 -0.01786 D75 -0.01931 0.00001 0.00033 -0.00071 -0.00035 -0.01966 D76 3.10166 0.00000 0.00072 -0.00022 0.00055 3.10221 D77 3.13302 0.00002 0.00071 -0.00092 -0.00030 3.13272 D78 0.00534 -0.00007 0.00089 -0.00343 -0.00262 0.00272 D79 0.01395 -0.00001 -0.00013 0.00054 0.00041 0.01436 D80 -3.11373 -0.00009 0.00004 -0.00197 -0.00191 -3.11564 D81 0.01177 -0.00000 -0.00028 0.00036 0.00006 0.01183 D82 -3.14044 0.00001 -0.00024 0.00160 0.00137 -3.13907 D83 -3.10889 0.00000 -0.00068 -0.00012 -0.00084 -3.10973 D84 0.02209 0.00002 -0.00064 0.00112 0.00047 0.02255 D85 0.00142 -0.00001 0.00001 0.00016 0.00017 0.00160 D86 3.13258 0.00001 0.00006 0.00079 0.00086 3.13344 D87 -3.12954 -0.00002 -0.00004 -0.00109 -0.00114 -3.13067 D88 0.00162 -0.00000 0.00001 -0.00046 -0.00046 0.00117 D89 -0.00671 0.00001 0.00019 -0.00032 -0.00011 -0.00682 D90 3.12899 0.00003 0.00009 0.00048 0.00057 3.12956 D91 -3.13788 -0.00001 0.00014 -0.00095 -0.00079 -3.13867 D92 -0.00218 0.00001 0.00005 -0.00015 -0.00011 -0.00229 D93 -0.00108 -0.00000 -0.00013 -0.00004 -0.00018 -0.00126 D94 3.12668 0.00008 -0.00029 0.00246 0.00213 3.12880 D95 -3.13680 -0.00002 -0.00004 -0.00083 -0.00086 -3.13766 D96 -0.00904 0.00006 -0.00020 0.00167 0.00144 -0.00759 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.056495 0.001800 NO RMS Displacement 0.009327 0.001200 NO Predicted change in Energy=-1.057445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.203480 0.013443 -0.086556 2 6 0 0.060232 -0.147131 1.741423 3 6 0 1.186877 -0.600009 2.446434 4 6 0 1.146614 -0.727085 3.835313 5 6 0 -0.014286 -0.395779 4.536334 6 6 0 -1.138595 0.056607 3.843005 7 6 0 -1.104458 0.177485 2.453384 8 1 0 -1.990823 0.512721 1.925370 9 1 0 -2.047328 0.309220 4.383015 10 1 0 -0.044702 -0.492477 5.618594 11 1 0 2.022942 -1.085168 4.369313 12 1 0 2.080620 -0.856654 1.885496 13 6 0 0.740923 1.716427 -0.510601 14 6 0 1.352591 2.538658 0.445539 15 6 0 1.820878 3.804980 0.092078 16 6 0 1.689598 4.260098 -1.220851 17 6 0 1.083853 3.446461 -2.180252 18 6 0 0.605306 2.184490 -1.827002 19 1 0 0.124619 1.564342 -2.578166 20 1 0 0.979220 3.795227 -3.204231 21 1 0 2.056860 5.245404 -1.495529 22 1 0 2.289994 4.434621 0.843438 23 1 0 1.467482 2.187670 1.466510 24 6 0 -1.579803 -0.002259 -0.662385 25 6 0 -2.069140 -1.210360 -1.175123 26 6 0 -3.384998 -1.312239 -1.629062 27 6 0 -4.225184 -0.197903 -1.587889 28 6 0 -3.744731 1.017113 -1.093675 29 6 0 -2.429922 1.115135 -0.634291 30 1 0 -2.063459 2.068744 -0.263073 31 1 0 -4.392482 1.889980 -1.070393 32 1 0 -5.248092 -0.272472 -1.947809 33 1 0 -3.751641 -2.257033 -2.022288 34 1 0 -1.399429 -2.066177 -1.231367 35 6 0 1.336376 -1.092401 -0.655001 36 1 0 1.269111 -2.123496 -0.319817 37 1 0 1.763747 -0.917096 -1.637384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840601 0.000000 3 C 2.785575 1.404089 0.000000 4 C 4.101090 2.429186 1.395261 0.000000 5 C 4.646073 2.806939 2.419129 1.396024 0.000000 6 C 4.152647 2.428033 2.790945 2.415867 1.396219 7 C 2.861626 1.403127 2.419661 2.792006 2.419873 8 H 3.018624 2.162422 3.406971 3.876662 3.398411 9 H 5.013052 3.409996 3.877773 3.402230 2.157264 10 H 5.732913 3.893935 3.404549 2.157399 1.086998 11 H 4.936816 3.411443 2.152173 1.086890 2.157185 12 H 2.858270 2.146193 1.085953 2.165858 3.409982 13 C 1.835433 3.001300 3.782698 5.002230 5.522980 14 C 2.824941 3.250073 3.725892 4.711482 5.216692 15 C 4.125972 4.630270 5.034767 5.916591 6.384795 16 C 4.639962 5.554599 6.109202 7.122613 7.597736 17 C 4.116337 5.416755 6.147418 7.321846 7.815448 18 C 2.811417 4.297351 5.133607 6.389999 6.894471 19 H 2.935920 4.646734 5.573097 6.886786 7.380886 20 H 4.962214 6.391105 7.161790 8.368662 8.858213 21 H 5.726573 6.598774 7.103858 8.057111 8.514455 22 H 4.976469 5.174038 5.397589 6.074688 6.502303 23 H 2.955838 2.739932 2.968189 3.769612 4.277109 24 C 1.874013 2.913588 4.204352 5.309238 5.443563 25 C 2.801334 3.764428 4.908140 5.973198 6.124271 26 C 4.124795 4.958554 6.165953 7.123012 7.086163 27 C 4.680998 5.426941 6.762237 7.651625 7.434845 28 C 4.196429 4.885795 6.282373 7.159777 6.899962 29 C 2.906638 3.665815 5.051120 6.013546 5.903687 30 H 3.065034 3.665811 5.002835 5.909145 5.771247 31 H 5.060850 5.646486 7.049636 7.848348 7.471859 32 H 5.767638 6.465636 7.799069 8.633854 8.333789 33 H 4.954301 5.757393 6.863247 7.787498 7.774806 34 H 2.864390 3.827640 4.729148 5.826384 6.162404 35 C 1.682103 2.874878 3.143835 4.509144 5.409207 36 H 2.399267 3.100986 3.159100 4.385211 5.311715 37 H 2.388598 3.861495 4.136531 5.510660 6.445771 6 7 8 9 10 6 C 0.000000 7 C 1.395287 0.000000 8 H 2.147477 1.084815 0.000000 9 H 1.086839 2.151705 2.466703 0.000000 10 H 2.156574 3.404481 4.293916 2.485937 0.000000 11 H 3.402347 3.878879 4.963508 4.302511 2.487396 12 H 3.876755 3.396565 4.295745 4.963548 4.311107 13 C 5.024090 3.815623 3.852960 5.805347 6.562279 14 C 4.889720 3.955207 4.180041 5.659819 6.156355 15 C 6.072745 5.224181 5.359944 6.752443 7.245061 16 C 7.163146 6.162343 6.122666 7.808801 8.507219 17 C 7.260166 6.078279 5.909026 7.919788 8.809703 18 C 6.302227 5.027232 4.859527 7.008382 7.938864 19 H 6.715684 5.361949 5.085552 7.399373 8.452577 20 H 8.253846 7.031243 6.775605 8.881359 9.862813 21 H 8.101512 7.160422 7.105250 8.704455 9.378197 22 H 6.318199 5.677802 5.905698 6.954128 7.247704 23 H 4.120776 3.410225 3.869868 4.938467 5.168142 24 C 4.527325 3.156941 2.670322 5.076580 6.484408 25 C 5.258586 4.002847 3.547985 5.762161 7.125187 26 C 6.071539 4.907800 4.231807 6.368953 8.022350 27 C 6.251913 5.119740 4.223784 6.375887 8.336463 28 C 5.664391 4.500849 3.527781 5.777233 7.811763 29 C 4.778513 3.488521 2.666004 5.096002 6.882751 30 H 4.665185 3.446111 2.686219 4.968131 6.725269 31 H 6.171752 5.114758 4.079143 6.143144 8.325974 32 H 7.108431 6.061573 5.121313 7.117766 9.185539 33 H 6.825144 5.741610 5.133811 7.107619 8.673992 34 H 5.506678 4.324166 4.118914 6.130544 7.157778 35 C 5.260966 4.151184 4.506105 6.228611 6.451766 36 H 5.280055 4.314972 4.755804 6.247680 6.296908 37 H 6.277448 5.114595 5.369766 7.230031 7.489994 11 12 13 14 15 11 H 0.000000 12 H 2.494973 0.000000 13 C 5.771141 3.762554 0.000000 14 C 5.383074 3.759208 1.401573 0.000000 15 C 6.499932 5.001464 2.427258 1.395636 0.000000 16 C 7.741635 5.998619 2.806190 2.419460 1.395762 17 C 8.019622 6.003386 2.428652 2.791255 2.415621 18 C 7.148054 5.020732 1.403704 2.418328 2.790425 19 H 7.674047 5.441639 2.162819 3.405878 3.876591 20 H 9.070071 6.982722 3.410841 3.878040 3.402079 21 H 8.629812 6.976173 3.893000 3.404440 2.156618 22 H 6.555240 5.396972 3.409050 2.152144 1.086765 23 H 4.409792 3.133591 2.158455 1.085714 2.151661 24 C 6.282551 4.540967 2.891831 4.035181 5.160321 25 C 6.892138 5.168462 4.111462 5.328219 6.472377 26 C 8.079472 6.514035 5.238989 6.448111 7.499960 27 C 8.678397 7.229213 5.430233 6.537214 7.443133 28 C 8.217656 6.805966 4.577129 5.537777 6.336736 29 C 7.050204 5.530123 3.229723 4.183282 5.082536 30 H 6.935765 5.508874 2.837244 3.520276 4.269511 31 H 8.921859 7.627734 5.166753 5.977014 6.604878 32 H 9.666149 8.291291 6.472217 7.563041 8.411724 33 H 8.693194 7.158708 6.185201 7.425766 8.501265 34 H 6.636461 4.825818 4.405531 5.620511 6.825861 35 C 5.071011 2.657744 2.874879 3.794211 4.977671 36 H 4.861515 2.669614 3.880771 4.725296 5.968327 37 H 6.014636 3.537619 3.041587 4.055842 5.029146 16 17 18 19 20 16 C 0.000000 17 C 1.396202 0.000000 18 C 2.418936 1.395121 0.000000 19 H 3.399789 2.149614 1.086229 0.000000 20 H 2.157438 1.086794 2.151986 2.469646 0.000000 21 H 1.086811 2.156800 3.403832 4.296031 2.486762 22 H 2.156902 3.402049 3.877178 4.963338 4.302392 23 H 3.400912 3.876932 3.404494 4.307114 4.963715 24 C 5.400791 4.614395 3.303469 3.004914 5.237411 25 C 6.637477 5.712935 4.370654 3.805269 6.202070 26 C 7.547788 6.551310 5.309315 4.636047 6.900273 27 C 7.415736 6.466696 5.391346 4.796555 6.755995 28 C 6.329696 5.513402 4.563262 4.180316 5.872655 29 C 5.215869 4.491290 3.432009 3.241314 5.040807 30 H 4.450259 3.934367 3.095412 3.225176 4.570454 31 H 6.529303 5.800402 5.063308 4.773220 6.085920 32 H 8.318907 7.346974 6.349294 5.712903 7.543487 33 H 8.527741 7.479090 6.224810 5.471498 7.772251 34 H 7.040167 6.120151 4.737291 4.161401 6.626177 35 C 5.393903 4.794937 3.556130 3.496455 5.524042 36 H 6.460568 5.875368 4.612048 4.473270 6.590536 37 H 5.194452 4.449448 3.316290 3.119190 5.027572 21 22 23 24 25 21 H 0.000000 22 H 2.486460 0.000000 23 H 4.297764 2.472556 0.000000 24 C 6.438742 6.076901 4.314386 0.000000 25 C 7.668338 7.412317 5.570684 1.400664 0.000000 26 C 8.522578 8.446608 6.736356 2.430894 1.395680 27 C 8.312773 8.355787 6.886709 2.809427 2.417431 28 C 7.190159 7.200672 5.923843 2.431470 2.788526 29 C 6.158901 5.956532 4.555596 1.404301 2.414661 30 H 5.346694 5.076839 3.933592 2.163891 3.403584 31 H 7.282419 7.402259 6.392471 3.414411 3.875693 32 H 9.165907 9.315070 7.925201 3.896367 3.403295 33 H 9.502774 9.460019 7.691966 3.413242 2.155000 34 H 8.091658 7.757386 5.795941 2.148496 1.088163 35 C 6.433766 5.805400 3.908563 3.113288 3.447024 36 H 7.503567 6.738268 4.670810 3.568376 3.565008 37 H 6.171097 5.922186 4.400171 3.600954 3.871783 26 27 28 29 30 26 C 0.000000 27 C 1.396193 0.000000 28 C 2.417008 1.396906 0.000000 29 C 2.791753 2.419997 1.396197 0.000000 30 H 3.878587 3.400865 2.150001 1.086953 0.000000 31 H 3.403137 2.157555 1.087207 2.154580 2.471452 32 H 2.157275 1.086942 2.157005 3.404830 4.296687 33 H 1.087055 2.157073 3.403293 3.878788 4.965595 34 H 2.160803 3.406237 3.876349 3.396935 4.298384 35 C 4.825815 5.709760 5.519069 4.365620 4.658896 36 H 4.902345 5.958456 5.966648 4.926506 5.355755 37 H 5.163892 6.032162 5.863456 4.766866 5.044945 31 32 33 34 35 31 H 0.000000 32 H 2.485583 0.000000 33 H 4.302847 2.486643 0.000000 34 H 4.963412 4.306144 2.488952 0.000000 35 C 6.472013 6.760093 5.395716 2.960585 0.000000 36 H 6.980328 6.967825 5.303224 2.820516 1.086292 37 H 6.789721 7.048247 5.688856 3.389826 1.085566 36 37 36 H 0.000000 37 H 1.853658 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.057118 0.042767 0.960263 2 6 0 -1.702406 -0.292543 0.206338 3 6 0 -2.834146 0.231592 0.851251 4 6 0 -4.107919 0.026025 0.320214 5 6 0 -4.265722 -0.696709 -0.863693 6 6 0 -3.145393 -1.220159 -1.511993 7 6 0 -1.870780 -1.023197 -0.979647 8 1 0 -1.010531 -1.450833 -1.483556 9 1 0 -3.263023 -1.789626 -2.430192 10 1 0 -5.257918 -0.854672 -1.278611 11 1 0 -4.976982 0.430942 0.832172 12 1 0 -2.694008 0.788419 1.772988 13 6 0 0.648153 1.573454 0.233348 14 6 0 -0.169946 2.503827 -0.422036 15 6 0 0.366568 3.697099 -0.907888 16 6 0 1.723477 3.976543 -0.738012 17 6 0 2.545103 3.056426 -0.084026 18 6 0 2.013376 1.858109 0.393115 19 1 0 2.663685 1.143615 0.889590 20 1 0 3.602301 3.268688 0.051607 21 1 0 2.139681 4.907202 -1.114583 22 1 0 -0.277395 4.408812 -1.417629 23 1 0 -1.228410 2.298190 -0.549082 24 6 0 1.034140 -1.292493 0.226670 25 6 0 1.300843 -2.406341 1.032940 26 6 0 2.105801 -3.447512 0.568257 27 6 0 2.666715 -3.378901 -0.708466 28 6 0 2.421578 -2.266173 -1.516606 29 6 0 1.610932 -1.228642 -1.052117 30 1 0 1.436974 -0.362318 -1.685116 31 1 0 2.865655 -2.203894 -2.507029 32 1 0 3.300154 -4.184836 -1.069946 33 1 0 2.302197 -4.306846 1.204387 34 1 0 0.884294 -2.438685 2.037699 35 6 0 -0.235955 0.238912 2.621292 36 1 0 -0.817178 -0.495705 3.171335 37 1 0 0.560752 0.744129 3.158384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3314012 0.3175244 0.2022578 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.6986568970 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.76D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 0.000219 -0.000144 -0.004461 Ang= 0.51 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.55046058 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0080 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 15 0.000454223 -0.000200783 -0.000233739 2 6 -0.000007236 0.000134230 -0.000109837 3 6 0.000072285 -0.000047778 -0.000004333 4 6 -0.000005710 -0.000015182 0.000066902 5 6 -0.000020768 -0.000000254 0.000015250 6 6 0.000011277 -0.000008960 -0.000034565 7 6 -0.000015716 0.000005349 -0.000036776 8 1 -0.000081770 0.000018752 -0.000125412 9 1 -0.000001393 -0.000002122 -0.000004482 10 1 0.000004459 0.000007338 0.000001211 11 1 0.000004489 0.000003684 -0.000002376 12 1 -0.000008612 -0.000010779 -0.000004475 13 6 -0.000436766 0.000214120 0.000541865 14 6 0.000174547 0.000078597 -0.000057387 15 6 -0.000005272 -0.000087174 0.000012329 16 6 -0.000004582 -0.000002194 -0.000033465 17 6 0.000146848 0.000009201 -0.000068926 18 6 0.000018993 -0.000271281 0.000115951 19 1 -0.000343114 -0.000043033 -0.000033749 20 1 -0.000004126 -0.000002971 -0.000007171 21 1 -0.000022848 0.000000824 -0.000012831 22 1 -0.000013532 0.000001638 0.000016813 23 1 -0.000046983 0.000057033 -0.000007841 24 6 -0.000045452 0.000229872 -0.000277794 25 6 0.000066991 -0.000036969 0.000034205 26 6 -0.000040871 -0.000004652 0.000045186 27 6 0.000017215 -0.000025339 -0.000004233 28 6 -0.000054222 0.000009126 0.000004203 29 6 0.000209177 -0.000089515 0.000067578 30 1 0.000045376 0.000081611 0.000116389 31 1 0.000000384 0.000004277 -0.000008167 32 1 0.000004000 0.000010568 -0.000014389 33 1 0.000000943 -0.000003035 -0.000012915 34 1 0.000001864 -0.000001379 -0.000045624 35 6 0.000022798 0.000024827 0.000103501 36 1 0.000032901 -0.000029951 0.000055058 37 1 -0.000129796 -0.000007699 -0.000055955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541865 RMS 0.000114524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860523 RMS 0.000125660 Search for a local minimum. Step number 32 out of a maximum of 208 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 20 22 24 27 28 29 30 31 32 DE= -1.07D-05 DEPred=-1.06D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 6.0000D-01 1.0511D-01 Trust test= 1.01D+00 RLast= 3.50D-02 DXMaxT set to 3.57D-01 ITU= 1 1 0 1 -1 0 -1 0 1 -1 1 -1 0 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00081 0.00225 0.00452 0.01403 0.01423 Eigenvalues --- 0.01494 0.01637 0.01700 0.01748 0.01760 Eigenvalues --- 0.01762 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01767 0.01770 Eigenvalues --- 0.01771 0.01788 0.01791 0.01817 0.01834 Eigenvalues --- 0.01866 0.01923 0.02027 0.02080 0.02186 Eigenvalues --- 0.02354 0.02581 0.06439 0.07614 0.09421 Eigenvalues --- 0.13513 0.14421 0.15215 0.15786 0.15975 Eigenvalues --- 0.15992 0.15995 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16010 0.16018 0.16032 0.16092 Eigenvalues --- 0.16102 0.16147 0.16300 0.17652 0.19637 Eigenvalues --- 0.21771 0.21967 0.22002 0.22014 0.22049 Eigenvalues --- 0.22093 0.22767 0.23322 0.23528 0.23849 Eigenvalues --- 0.23956 0.24294 0.26761 0.32188 0.34669 Eigenvalues --- 0.34774 0.34800 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34817 Eigenvalues --- 0.34826 0.34865 0.34937 0.35040 0.35644 Eigenvalues --- 0.36717 0.38293 0.38381 0.38436 0.38785 Eigenvalues --- 0.39852 0.40434 0.41640 0.41708 0.41764 Eigenvalues --- 0.41781 0.41836 0.41871 0.41892 0.42027 Eigenvalues --- 0.42128 0.43288 0.45399 0.47781 0.50658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 RFO step: Lambda=-1.11682843D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.80524 -0.65084 -0.08867 -1.91603 0.86920 RFO-DIIS coefs: 0.98111 Iteration 1 RMS(Cart)= 0.01271316 RMS(Int)= 0.00007775 Iteration 2 RMS(Cart)= 0.00010169 RMS(Int)= 0.00004997 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47823 -0.00024 0.00031 -0.00000 0.00031 3.47854 R2 3.46847 -0.00031 0.00055 -0.00044 0.00010 3.46857 R3 3.54137 -0.00016 0.00127 -0.00045 0.00082 3.54219 R4 3.17871 -0.00008 -0.00057 0.00022 -0.00035 3.17837 R5 2.65334 0.00006 -0.00008 0.00009 0.00000 2.65335 R6 2.65153 -0.00005 0.00001 -0.00002 -0.00001 2.65152 R7 2.63666 0.00007 0.00013 -0.00003 0.00010 2.63676 R8 2.05215 -0.00000 -0.00000 -0.00002 -0.00002 2.05213 R9 2.63810 0.00005 -0.00002 -0.00005 -0.00007 2.63804 R10 2.05392 0.00000 -0.00002 0.00001 -0.00000 2.05392 R11 2.63847 0.00003 0.00001 -0.00002 -0.00000 2.63847 R12 2.05413 0.00000 0.00000 -0.00001 -0.00000 2.05412 R13 2.63671 -0.00003 -0.00008 0.00000 -0.00007 2.63664 R14 2.05383 -0.00000 -0.00001 0.00001 -0.00000 2.05383 R15 2.05000 0.00013 -0.00015 0.00019 0.00004 2.05004 R16 2.64859 0.00001 0.00029 -0.00010 0.00019 2.64878 R17 2.65262 -0.00014 0.00021 -0.00032 -0.00012 2.65250 R18 2.63737 -0.00004 0.00008 -0.00021 -0.00014 2.63723 R19 2.05170 -0.00003 -0.00029 0.00019 -0.00010 2.05161 R20 2.63761 0.00009 -0.00013 0.00017 0.00003 2.63764 R21 2.05369 0.00001 -0.00001 0.00002 0.00001 2.05370 R22 2.63844 0.00000 -0.00002 -0.00005 -0.00007 2.63837 R23 2.05377 -0.00000 0.00002 -0.00002 -0.00000 2.05377 R24 2.63640 0.00003 -0.00016 0.00016 0.00001 2.63640 R25 2.05374 0.00001 0.00002 -0.00000 0.00002 2.05376 R26 2.05267 0.00020 0.00018 -0.00005 0.00013 2.05281 R27 2.64687 -0.00001 -0.00015 0.00002 -0.00014 2.64673 R28 2.65374 -0.00016 0.00014 -0.00013 -0.00000 2.65374 R29 2.63745 0.00003 0.00015 -0.00002 0.00014 2.63759 R30 2.05633 0.00000 0.00002 -0.00002 0.00000 2.05634 R31 2.63842 0.00002 -0.00010 -0.00002 -0.00011 2.63831 R32 2.05424 0.00001 -0.00001 0.00001 0.00000 2.05424 R33 2.63977 0.00004 0.00010 0.00001 0.00012 2.63989 R34 2.05402 0.00000 -0.00001 -0.00000 -0.00001 2.05402 R35 2.63843 0.00004 -0.00014 0.00004 -0.00010 2.63833 R36 2.05452 0.00000 0.00001 -0.00001 0.00001 2.05453 R37 2.05404 0.00013 0.00014 0.00012 0.00027 2.05431 R38 2.05279 0.00004 0.00009 -0.00002 0.00006 2.05286 R39 2.05142 -0.00000 0.00017 -0.00012 0.00005 2.05147 A1 1.91047 0.00004 0.00025 -0.00016 0.00008 1.91055 A2 1.80326 -0.00006 -0.00006 -0.00022 -0.00027 1.80298 A3 1.90782 0.00003 -0.00029 0.00004 -0.00026 1.90756 A4 1.78792 -0.00041 0.00088 -0.00066 0.00024 1.78816 A5 1.91207 0.00023 0.00006 0.00054 0.00060 1.91268 A6 2.13122 0.00014 -0.00075 0.00036 -0.00037 2.13085 A7 2.05371 0.00034 0.00022 -0.00009 0.00014 2.05385 A8 2.15118 -0.00044 -0.00009 0.00008 -0.00001 2.15117 A9 2.07818 0.00010 -0.00012 0.00000 -0.00012 2.07806 A10 2.10138 -0.00009 0.00001 0.00003 0.00005 2.10143 A11 2.06831 0.00004 -0.00003 0.00005 0.00004 2.06836 A12 2.11344 0.00005 -0.00003 -0.00009 -0.00010 2.11334 A13 2.09698 -0.00001 0.00005 -0.00003 0.00002 2.09700 A14 2.08956 0.00000 -0.00001 -0.00001 -0.00002 2.08954 A15 2.09665 0.00001 -0.00004 0.00003 -0.00000 2.09665 A16 2.09112 0.00002 -0.00005 -0.00002 -0.00007 2.09105 A17 2.09685 -0.00001 -0.00001 0.00001 0.00001 2.09686 A18 2.09521 -0.00001 0.00006 0.00001 0.00006 2.09527 A19 2.09778 0.00000 -0.00005 0.00010 0.00005 2.09783 A20 2.09656 0.00000 -0.00004 0.00000 -0.00004 2.09651 A21 2.08882 -0.00001 0.00009 -0.00010 -0.00000 2.08882 A22 2.10089 -0.00003 0.00017 -0.00009 0.00008 2.10097 A23 2.09756 -0.00006 -0.00000 -0.00000 -0.00000 2.09756 A24 2.08465 0.00008 -0.00018 0.00009 -0.00008 2.08457 A25 2.11122 0.00071 -0.00141 0.00034 -0.00105 2.11017 A26 2.09181 -0.00086 0.00163 -0.00064 0.00102 2.09283 A27 2.07866 0.00014 -0.00046 0.00024 -0.00019 2.07846 A28 2.10128 -0.00011 0.00017 -0.00012 0.00006 2.10134 A29 2.09214 0.00008 0.00001 0.00011 0.00013 2.09227 A30 2.08976 0.00003 -0.00022 0.00002 -0.00019 2.08957 A31 2.09732 0.00002 0.00005 0.00002 0.00007 2.09739 A32 2.08913 -0.00002 -0.00007 -0.00009 -0.00017 2.08896 A33 2.09674 0.00000 0.00002 0.00008 0.00010 2.09684 A34 2.09112 0.00002 -0.00013 0.00003 -0.00009 2.09103 A35 2.09621 0.00001 0.00017 -0.00001 0.00015 2.09636 A36 2.09586 -0.00003 -0.00003 -0.00003 -0.00007 2.09579 A37 2.09666 -0.00006 0.00010 -0.00012 -0.00000 2.09666 A38 2.09693 0.00003 -0.00012 0.00015 0.00002 2.09695 A39 2.08959 0.00002 0.00001 -0.00003 -0.00002 2.08957 A40 2.10127 -0.00002 0.00018 -0.00005 0.00015 2.10142 A41 2.09544 -0.00005 -0.00009 -0.00010 -0.00018 2.09526 A42 2.08648 0.00007 -0.00013 0.00014 0.00003 2.08650 A43 2.03998 0.00021 -0.00097 0.00034 -0.00055 2.03942 A44 2.16910 -0.00036 0.00097 -0.00056 0.00049 2.16959 A45 2.07389 0.00015 -0.00018 0.00021 0.00007 2.07395 A46 2.10761 -0.00009 0.00017 -0.00020 -0.00005 2.10756 A47 2.07403 0.00006 -0.00027 0.00011 -0.00015 2.07388 A48 2.10137 0.00003 0.00010 0.00009 0.00020 2.10157 A49 2.09382 -0.00001 -0.00005 0.00006 0.00001 2.09383 A50 2.09334 0.00001 -0.00005 -0.00003 -0.00008 2.09326 A51 2.09599 0.00000 0.00010 -0.00004 0.00007 2.09605 A52 2.09170 0.00003 -0.00009 0.00007 -0.00002 2.09168 A53 2.09647 -0.00000 0.00014 -0.00002 0.00012 2.09659 A54 2.09497 -0.00002 -0.00004 -0.00005 -0.00010 2.09487 A55 2.09597 -0.00002 0.00008 -0.00009 -0.00000 2.09597 A56 2.09552 0.00001 -0.00008 0.00002 -0.00005 2.09547 A57 2.09169 0.00001 -0.00001 0.00006 0.00005 2.09174 A58 2.10323 -0.00005 0.00006 -0.00005 -0.00001 2.10323 A59 2.09534 -0.00000 0.00034 -0.00015 0.00020 2.09554 A60 2.08456 0.00005 -0.00039 0.00018 -0.00019 2.08436 A61 2.06921 0.00004 0.00038 -0.00050 0.00022 2.06943 A62 2.05420 -0.00011 0.00004 0.00024 0.00063 2.05484 A63 2.04529 0.00004 -0.00061 -0.00001 -0.00022 2.04507 D1 -1.60146 -0.00028 0.00102 0.00044 0.00146 -1.59999 D2 1.52376 -0.00025 0.00185 0.00014 0.00199 1.52575 D3 2.78684 0.00020 -0.00006 0.00134 0.00128 2.78812 D4 -0.37113 0.00022 0.00077 0.00104 0.00181 -0.36932 D5 0.49288 0.00004 0.00107 0.00102 0.00209 0.49497 D6 -2.66508 0.00007 0.00190 0.00072 0.00262 -2.66247 D7 0.33411 0.00030 0.01981 0.00069 0.02052 0.35463 D8 -2.86690 0.00024 0.01659 -0.00040 0.01619 -2.85071 D9 2.23927 0.00006 0.02024 0.00009 0.02035 2.25962 D10 -0.96175 0.00000 0.01702 -0.00100 0.01602 -0.94572 D11 -1.75763 0.00010 0.02001 0.00042 0.02042 -1.73720 D12 1.32455 0.00004 0.01679 -0.00067 0.01610 1.34064 D13 -1.75263 -0.00012 -0.00519 -0.00111 -0.00632 -1.75896 D14 1.41178 -0.00015 -0.00521 -0.00111 -0.00630 1.40548 D15 2.54513 0.00000 -0.00576 -0.00063 -0.00640 2.53872 D16 -0.57365 -0.00003 -0.00578 -0.00063 -0.00638 -0.58003 D17 0.40024 -0.00003 -0.00616 -0.00101 -0.00719 0.39305 D18 -2.71854 -0.00006 -0.00618 -0.00101 -0.00717 -2.72570 D19 0.84183 -0.00008 -0.00016 -0.00181 -0.00191 0.83992 D20 -2.80885 -0.00013 0.00174 -0.00236 -0.00068 -2.80953 D21 2.93519 0.00013 -0.00001 -0.00166 -0.00161 2.93358 D22 -0.71549 0.00008 0.00188 -0.00221 -0.00038 -0.71586 D23 -1.26192 -0.00013 0.00077 -0.00181 -0.00099 -1.26291 D24 1.37059 -0.00019 0.00267 -0.00237 0.00024 1.37083 D25 3.12778 0.00001 -0.00011 0.00007 -0.00004 3.12774 D26 -0.02456 0.00000 -0.00019 -0.00032 -0.00051 -0.02507 D27 0.00185 -0.00001 -0.00091 0.00036 -0.00055 0.00130 D28 3.13270 -0.00001 -0.00100 -0.00003 -0.00102 3.13168 D29 -3.12031 -0.00002 0.00005 -0.00010 -0.00005 -3.12037 D30 0.03509 -0.00001 0.00070 -0.00021 0.00049 0.03559 D31 0.00469 0.00001 0.00089 -0.00041 0.00049 0.00517 D32 -3.12309 0.00002 0.00155 -0.00051 0.00103 -3.12206 D33 -0.00724 0.00000 0.00030 -0.00014 0.00016 -0.00708 D34 3.13432 0.00001 -0.00015 0.00021 0.00007 3.13439 D35 -3.13781 0.00001 0.00038 0.00026 0.00065 -3.13717 D36 0.00375 0.00001 -0.00007 0.00061 0.00055 0.00430 D37 0.00607 0.00001 0.00034 -0.00005 0.00030 0.00637 D38 -3.13894 0.00000 -0.00034 0.00057 0.00023 -3.13871 D39 -3.13549 0.00000 0.00079 -0.00040 0.00039 -3.13510 D40 0.00269 0.00000 0.00011 0.00022 0.00032 0.00301 D41 0.00046 -0.00001 -0.00036 -0.00000 -0.00036 0.00010 D42 3.13401 -0.00001 -0.00065 0.00040 -0.00026 3.13376 D43 -3.13772 -0.00000 0.00032 -0.00061 -0.00029 -3.13801 D44 -0.00417 -0.00001 0.00003 -0.00022 -0.00019 -0.00435 D45 -0.00587 -0.00000 -0.00026 0.00023 -0.00003 -0.00590 D46 3.12201 -0.00001 -0.00091 0.00034 -0.00058 3.12144 D47 -3.13945 0.00000 0.00003 -0.00017 -0.00014 -3.13959 D48 -0.01157 -0.00001 -0.00062 -0.00006 -0.00068 -0.01225 D49 3.08183 -0.00013 -0.00250 -0.00053 -0.00309 3.07875 D50 -0.05482 -0.00012 -0.00122 -0.00242 -0.00368 -0.05851 D51 -0.00078 -0.00004 0.00058 0.00058 0.00116 0.00038 D52 -3.13744 -0.00003 0.00187 -0.00131 0.00056 -3.13687 D53 -3.07353 0.00010 0.00260 0.00095 0.00350 -3.07004 D54 0.06924 0.00017 0.00155 0.00262 0.00411 0.07336 D55 0.00975 0.00007 -0.00067 -0.00011 -0.00078 0.00897 D56 -3.13066 0.00014 -0.00172 0.00155 -0.00016 -3.13082 D57 -0.00596 -0.00001 0.00034 -0.00128 -0.00095 -0.00691 D58 3.13758 -0.00000 0.00011 -0.00075 -0.00064 3.13694 D59 3.13070 -0.00002 -0.00093 0.00060 -0.00035 3.13035 D60 -0.00894 -0.00001 -0.00116 0.00113 -0.00004 -0.00898 D61 0.00377 0.00003 -0.00118 0.00151 0.00034 0.00411 D62 -3.13893 -0.00000 -0.00083 0.00097 0.00015 -3.13878 D63 -3.13978 0.00002 -0.00095 0.00098 0.00003 -3.13975 D64 0.00070 -0.00001 -0.00060 0.00044 -0.00017 0.00053 D65 0.00518 0.00000 0.00108 -0.00105 0.00004 0.00522 D66 -3.14111 -0.00005 0.00105 -0.00088 0.00016 -3.14096 D67 -3.13530 0.00003 0.00073 -0.00050 0.00023 -3.13507 D68 0.00159 -0.00002 0.00070 -0.00034 0.00035 0.00194 D69 -0.01200 -0.00005 -0.00015 0.00035 0.00019 -0.01182 D70 3.12841 -0.00012 0.00090 -0.00130 -0.00043 3.12798 D71 3.13427 0.00000 -0.00011 0.00019 0.00007 3.13434 D72 -0.00850 -0.00007 0.00094 -0.00147 -0.00055 -0.00905 D73 -3.13973 -0.00001 0.00005 0.00018 0.00011 -3.13962 D74 -0.01786 -0.00003 -0.00005 0.00037 0.00021 -0.01765 D75 -0.01966 0.00001 -0.00010 0.00017 0.00010 -0.01956 D76 3.10221 -0.00001 -0.00020 0.00036 0.00020 3.10241 D77 3.13272 0.00002 -0.00007 -0.00027 -0.00043 3.13229 D78 0.00272 -0.00001 -0.00145 0.00101 -0.00051 0.00221 D79 0.01436 -0.00002 -0.00012 -0.00028 -0.00040 0.01395 D80 -3.11564 -0.00005 -0.00150 0.00101 -0.00048 -3.11612 D81 0.01183 0.00000 0.00018 0.00017 0.00033 0.01216 D82 -3.13907 -0.00002 0.00112 -0.00108 0.00004 -3.13903 D83 -3.10973 0.00003 0.00028 -0.00001 0.00023 -3.10950 D84 0.02255 0.00001 0.00122 -0.00126 -0.00006 0.02250 D85 0.00160 -0.00002 -0.00004 -0.00042 -0.00045 0.00115 D86 3.13344 -0.00001 0.00038 -0.00087 -0.00048 3.13296 D87 -3.13067 0.00000 -0.00098 0.00083 -0.00016 -3.13083 D88 0.00117 0.00001 -0.00057 0.00038 -0.00019 0.00097 D89 -0.00682 0.00001 -0.00019 0.00032 0.00015 -0.00668 D90 3.12956 0.00001 0.00011 -0.00027 -0.00016 3.12940 D91 -3.13867 0.00001 -0.00060 0.00077 0.00018 -3.13849 D92 -0.00229 0.00001 -0.00030 0.00018 -0.00012 -0.00241 D93 -0.00126 0.00001 0.00026 0.00003 0.00028 -0.00098 D94 3.12880 0.00004 0.00165 -0.00125 0.00037 3.12917 D95 -3.13766 0.00000 -0.00004 0.00062 0.00059 -3.13708 D96 -0.00759 0.00003 0.00135 -0.00066 0.00067 -0.00692 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.070707 0.001800 NO RMS Displacement 0.012715 0.001200 NO Predicted change in Energy=-1.455428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.203252 0.014635 -0.085057 2 6 0 0.058074 -0.144909 1.743023 3 6 0 1.184706 -0.594861 2.449929 4 6 0 1.142889 -0.720914 3.838908 5 6 0 -0.019642 -0.391675 4.538129 6 6 0 -1.144124 0.057274 3.842853 7 6 0 -1.108387 0.177178 2.453225 8 1 0 -1.995112 0.509221 1.923758 9 1 0 -2.054219 0.308047 4.381425 10 1 0 -0.051194 -0.487373 5.620444 11 1 0 2.019291 -1.076678 4.374330 12 1 0 2.079609 -0.850529 1.890420 13 6 0 0.740039 1.717729 -0.509729 14 6 0 1.372089 2.531353 0.440646 15 6 0 1.842982 3.796302 0.086034 16 6 0 1.695081 4.258409 -1.222698 17 6 0 1.069673 3.453184 -2.176512 18 6 0 0.588125 2.192768 -1.821778 19 1 0 0.091752 1.579335 -2.568343 20 1 0 0.952114 3.807258 -3.197273 21 1 0 2.064487 5.242611 -1.498450 22 1 0 2.327411 4.419273 0.833233 23 1 0 1.500334 2.174975 1.458100 24 6 0 -1.579939 -0.002998 -0.662527 25 6 0 -2.064751 -1.209967 -1.181982 26 6 0 -3.379879 -1.313752 -1.637829 27 6 0 -4.223571 -0.202320 -1.592128 28 6 0 -3.747576 1.011681 -1.090970 29 6 0 -2.433720 1.111461 -0.629407 30 1 0 -2.070995 2.064404 -0.252441 31 1 0 -4.398074 1.882410 -1.064274 32 1 0 -5.245740 -0.278101 -1.953877 33 1 0 -3.742991 -2.257724 -2.036274 34 1 0 -1.392083 -2.063222 -1.241793 35 6 0 1.336744 -1.091503 -0.651194 36 1 0 1.270357 -2.122039 -0.314011 37 1 0 1.765235 -0.917859 -1.633413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840763 0.000000 3 C 2.785837 1.404091 0.000000 4 C 4.101396 2.429267 1.395313 0.000000 5 C 4.646356 2.807054 2.419156 1.395989 0.000000 6 C 4.152797 2.428054 2.790872 2.415785 1.396217 7 C 2.861764 1.403124 2.419572 2.791940 2.419873 8 H 3.018734 2.162435 3.406918 3.876607 3.398387 9 H 5.013156 3.410002 3.877699 3.402144 2.157236 10 H 5.733193 3.894049 3.404580 2.157371 1.086996 11 H 4.937113 3.411501 2.152207 1.086888 2.157152 12 H 2.858624 2.146213 1.085942 2.165837 3.409951 13 C 1.835488 3.001564 3.782245 5.001990 5.523366 14 C 2.824254 3.253489 3.720960 4.709347 5.222104 15 C 4.125409 4.632996 5.030272 5.914341 6.389810 16 C 4.639978 5.555583 6.107610 7.121687 7.599387 17 C 4.116855 5.415936 6.148484 7.322140 7.813831 18 C 2.812222 4.295753 5.135588 6.390671 6.891817 19 H 2.937249 4.643493 5.577161 6.888316 7.375584 20 H 4.962930 6.389479 7.164051 8.369502 8.855043 21 H 5.726571 6.599864 7.102098 8.056076 8.516399 22 H 4.975555 5.177776 5.390828 6.071137 6.510003 23 H 2.954797 2.746480 2.958941 3.765924 4.287726 24 C 1.874447 2.913742 4.204871 5.309624 5.443567 25 C 2.801202 3.767810 4.912037 5.978082 6.129580 26 C 4.124869 4.961439 6.169441 7.127520 7.091113 27 C 4.681356 5.427616 6.763266 7.652711 7.435653 28 C 4.197024 4.883871 6.280633 7.156971 6.895916 29 C 2.907399 3.662776 5.048450 6.009623 5.898357 30 H 3.066232 3.660038 4.997408 5.901372 5.761071 31 H 5.061586 5.643420 7.046554 7.843517 7.465189 32 H 5.767990 6.466472 7.800287 8.635220 8.334935 33 H 4.954160 5.761525 6.868284 7.794316 7.782560 34 H 2.863673 3.833016 4.735477 5.834501 6.171318 35 C 1.681920 2.874598 3.144318 4.509538 5.409124 36 H 2.399272 3.100011 3.158952 4.384762 5.310511 37 H 2.388879 3.861628 4.137032 5.511116 6.445975 6 7 8 9 10 6 C 0.000000 7 C 1.395249 0.000000 8 H 2.147409 1.084837 0.000000 9 H 1.086839 2.151669 2.466596 0.000000 10 H 2.156610 3.404491 4.293892 2.485954 0.000000 11 H 3.402280 3.878809 4.963447 4.302440 2.487366 12 H 3.876668 3.396505 4.295740 4.963460 4.311066 13 C 5.025152 3.816945 3.855308 5.806760 6.562587 14 C 4.901776 3.968043 4.198414 5.675598 6.161878 15 C 6.084146 5.235669 5.377091 6.768049 7.250343 16 C 7.167317 6.166708 6.129773 7.814653 8.508849 17 C 7.257125 6.075412 5.905256 7.915626 8.807773 18 C 6.296751 5.021594 4.851441 7.000992 7.935903 19 H 6.704289 5.350002 5.067456 7.383809 8.446771 20 H 8.247422 7.025046 6.766694 8.872383 9.859138 21 H 8.106320 7.165296 7.113145 8.711291 9.380164 22 H 6.335330 5.694247 5.929752 6.977860 7.256055 23 H 4.143050 3.433204 3.899964 4.966497 5.178846 24 C 4.526811 3.156380 2.669008 5.075740 6.484397 25 C 5.263310 4.006687 3.550504 5.766800 7.130888 26 C 6.075870 4.911138 4.233876 6.373306 8.027800 27 C 6.252152 5.119891 4.223005 6.375728 8.337337 28 C 5.659635 4.497003 3.523092 5.771453 7.807271 29 C 4.772366 3.483104 2.659647 5.089001 6.877015 30 H 4.653934 3.436404 2.675854 4.955582 6.714309 31 H 6.164350 5.109076 4.072862 6.134160 8.318455 32 H 7.108995 6.061974 5.120792 7.117965 9.186808 33 H 6.832091 5.746781 5.137403 7.114913 8.682675 34 H 5.514673 4.330478 4.123326 6.138561 7.167398 35 C 5.260310 4.150378 4.504882 6.227731 6.451729 36 H 5.278129 4.313052 4.753359 6.245418 6.295744 37 H 6.277320 5.114433 5.369379 7.229755 7.490206 11 12 13 14 15 11 H 0.000000 12 H 2.494913 0.000000 13 C 5.770548 3.761796 0.000000 14 C 5.376859 3.746939 1.401672 0.000000 15 C 6.493574 4.990475 2.427321 1.395560 0.000000 16 C 7.739185 5.995049 2.806330 2.419455 1.395779 17 C 8.020907 6.006817 2.428710 2.791191 2.415544 18 C 7.150473 5.026589 1.403643 2.418223 2.790293 19 H 7.679226 5.453107 2.162711 3.405821 3.876528 20 H 9.073084 6.989337 3.410865 3.877985 3.402039 21 H 8.626992 6.972161 3.893139 3.404472 2.156725 22 H 6.545211 5.380508 3.409052 2.151978 1.086770 23 H 4.398517 3.110648 2.158581 1.085663 2.151436 24 C 6.283085 4.541821 2.892497 4.044056 5.168308 25 C 6.897084 5.171515 4.109766 5.333129 6.476186 26 C 8.084138 6.516834 5.237958 6.456476 7.507505 27 C 8.679657 7.230380 5.430985 6.551072 7.457096 28 C 8.215077 6.805336 4.579851 5.555737 6.355612 29 C 7.046604 5.528930 3.233361 4.200629 5.100040 30 H 6.928481 5.506015 2.843993 3.543055 4.293397 31 H 8.917240 7.626240 5.170574 5.998390 6.628497 32 H 9.667709 8.292589 6.472901 7.577759 8.426861 33 H 8.700264 7.162527 6.183213 7.431987 8.506381 34 H 6.644665 4.830531 4.401983 5.619730 6.823694 35 C 5.071684 2.658894 2.875387 3.783972 4.968946 36 H 4.861504 2.670420 3.881154 4.715285 5.959421 37 H 6.015209 3.538469 3.043028 4.043927 5.018552 16 17 18 19 20 16 C 0.000000 17 C 1.396167 0.000000 18 C 2.418909 1.395125 0.000000 19 H 3.399832 2.149691 1.086299 0.000000 20 H 2.157425 1.086802 2.151988 2.469699 0.000000 21 H 1.086809 2.156727 3.403782 4.296038 2.486687 22 H 2.156982 3.402028 3.877051 4.963279 4.302438 23 H 3.400780 3.876815 3.404415 4.307103 4.963606 24 C 5.403622 4.610617 3.296324 2.988387 5.230131 25 C 6.636349 5.706022 4.361845 3.788496 6.191560 26 C 7.548279 6.543116 5.298544 4.613895 6.886418 27 C 7.420580 6.459307 5.379740 4.769622 6.740987 28 C 6.338857 5.508651 4.552730 4.152746 5.859936 29 C 5.225157 4.488983 3.423816 3.218133 5.032407 30 H 4.465242 3.936313 3.090342 3.205646 4.566044 31 H 6.541941 5.796608 5.052951 4.744745 6.072827 32 H 8.324034 7.338699 6.336926 5.684757 7.526592 33 H 8.526108 7.469664 6.213812 5.450814 7.757315 34 H 7.035195 6.112666 4.729805 4.150870 6.616774 35 C 5.392270 4.801260 3.566109 3.515514 5.534285 36 H 6.458809 5.881521 4.621294 4.491246 6.600836 37 H 5.193011 4.459235 3.331227 3.148114 5.043169 21 22 23 24 25 21 H 0.000000 22 H 2.486716 0.000000 23 H 4.297656 2.472123 0.000000 24 C 6.441818 6.087787 4.327667 0.000000 25 C 7.667237 7.418930 5.580116 1.400590 0.000000 26 C 8.523288 8.458539 6.750738 2.430859 1.395754 27 C 8.318396 8.375969 6.907858 2.809391 2.417452 28 C 7.200478 7.226320 5.949082 2.431417 2.788531 29 C 6.168914 5.979072 4.578813 1.404299 2.414644 30 H 5.362439 5.105886 3.961385 2.164129 3.403761 31 H 7.296858 7.434268 6.421774 3.414388 3.875699 32 H 9.171973 9.337340 7.947873 3.896328 3.403364 33 H 9.501110 9.469221 7.704020 3.413176 2.155017 34 H 8.086343 7.756488 5.798087 2.148340 1.088166 35 C 6.431831 5.792546 3.891755 3.113200 3.444698 36 H 7.501440 6.724752 4.653772 3.568751 3.564855 37 H 6.169211 5.906383 4.381010 3.601358 3.867546 26 27 28 29 30 26 C 0.000000 27 C 1.396132 0.000000 28 C 2.417001 1.396971 0.000000 29 C 2.791736 2.420004 1.396143 0.000000 30 H 3.878712 3.400938 2.149948 1.087094 0.000000 31 H 3.403107 2.157587 1.087211 2.154567 2.471333 32 H 2.157289 1.086939 2.156998 3.404785 4.296652 33 H 1.087057 2.157060 3.403327 3.878772 4.965724 34 H 2.160992 3.406320 3.876355 3.396857 4.298493 35 C 4.823834 5.709037 5.519701 4.366912 4.661699 36 H 4.902093 5.958368 5.966869 4.926985 5.356746 37 H 5.160324 6.031542 5.865873 4.770471 5.051499 31 32 33 34 35 31 H 0.000000 32 H 2.485506 0.000000 33 H 4.302863 2.486755 0.000000 34 H 4.963417 4.306321 2.489137 0.000000 35 C 6.473247 6.759268 5.392794 2.956272 0.000000 36 H 6.980660 6.967696 5.302665 2.820075 1.086326 37 H 6.793512 7.047394 5.683141 3.381402 1.085592 36 37 36 H 0.000000 37 H 1.853584 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.057865 0.042859 0.958923 2 6 0 -1.697304 -0.320561 0.204886 3 6 0 -2.837739 0.187105 0.847655 4 6 0 -4.107753 -0.040103 0.316298 5 6 0 -4.253234 -0.768447 -0.865707 6 6 0 -3.124258 -1.276083 -1.511572 7 6 0 -1.853346 -1.057406 -0.978951 8 1 0 -0.986159 -1.473433 -1.480725 9 1 0 -3.232182 -1.850045 -2.428162 10 1 0 -5.242487 -0.943079 -1.280969 11 1 0 -4.983495 0.352291 0.826620 12 1 0 -2.707266 0.748089 1.768277 13 6 0 0.622425 1.584064 0.230289 14 6 0 -0.215467 2.510956 -0.404921 15 6 0 0.300787 3.713742 -0.889044 16 6 0 1.656880 4.006967 -0.736629 17 6 0 2.497994 3.090822 -0.102210 18 6 0 1.986483 1.882855 0.372708 19 1 0 2.651871 1.171418 0.853500 20 1 0 3.554647 3.313757 0.019955 21 1 0 2.057398 4.945088 -1.111688 22 1 0 -0.358476 4.422204 -1.383537 23 1 0 -1.273385 2.294926 -0.518077 24 6 0 1.055296 -1.275858 0.227206 25 6 0 1.345761 -2.379999 1.038475 26 6 0 2.168136 -3.408662 0.576220 27 6 0 2.722956 -3.336557 -0.702905 28 6 0 2.453879 -2.233077 -1.516206 29 6 0 1.625667 -1.208432 -1.054272 30 1 0 1.432882 -0.349185 -1.691690 31 1 0 2.893210 -2.167880 -2.508559 32 1 0 3.370206 -4.132313 -1.062455 33 1 0 2.382881 -4.260653 1.216289 34 1 0 0.933663 -2.414360 2.045003 35 6 0 -0.240700 0.237113 2.619554 36 1 0 -0.811258 -0.505719 3.169798 37 1 0 0.547149 0.755371 3.157338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3312586 0.3176699 0.2020952 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.6109217389 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.76D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999966 0.000298 -0.000256 -0.008215 Ang= 0.94 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.55047444 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0080 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 15 0.000201139 -0.000221766 -0.000171751 2 6 -0.000019158 0.000121453 -0.000117106 3 6 0.000062550 -0.000058797 0.000016515 4 6 0.000015002 -0.000011112 0.000035482 5 6 -0.000021294 0.000008392 0.000014682 6 6 0.000016692 -0.000002037 -0.000004978 7 6 -0.000043087 0.000005278 -0.000060018 8 1 -0.000043337 0.000034379 -0.000094738 9 1 -0.000005832 -0.000006570 -0.000006732 10 1 -0.000001200 -0.000000697 0.000000384 11 1 0.000008152 0.000003651 -0.000002451 12 1 0.000005616 -0.000001553 -0.000006307 13 6 -0.000242538 0.000221977 0.000513297 14 6 0.000091485 0.000101044 -0.000095924 15 6 0.000026244 -0.000097229 0.000061918 16 6 -0.000056349 -0.000016197 -0.000077824 17 6 0.000168402 0.000075792 -0.000077944 18 6 -0.000093316 -0.000374833 0.000084041 19 1 -0.000293153 -0.000009557 0.000004588 20 1 -0.000003629 -0.000004622 -0.000001750 21 1 -0.000010858 0.000000309 -0.000001300 22 1 -0.000012166 0.000011259 0.000004116 23 1 -0.000048816 0.000012166 0.000028175 24 6 0.000124552 0.000231461 -0.000290592 25 6 0.000019499 -0.000032960 0.000025224 26 6 -0.000008454 -0.000025232 0.000029915 27 6 0.000019773 0.000012302 0.000010797 28 6 -0.000083809 -0.000007161 -0.000021979 29 6 0.000215799 0.000011958 0.000103052 30 1 0.000040828 0.000006377 0.000063272 31 1 -0.000001617 -0.000000487 0.000009134 32 1 0.000000188 -0.000000989 -0.000008707 33 1 -0.000006310 0.000000582 -0.000013973 34 1 0.000002438 0.000003693 -0.000038413 35 6 0.000106958 -0.000024903 0.000035908 36 1 0.000023298 0.000007416 0.000084307 37 1 -0.000153691 0.000027212 -0.000032319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513297 RMS 0.000102316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000858872 RMS 0.000121310 Search for a local minimum. Step number 33 out of a maximum of 208 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 20 24 27 28 29 30 31 32 33 DE= -1.39D-05 DEPred=-1.46D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 6.0000D-01 1.4682D-01 Trust test= 9.52D-01 RLast= 4.89D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 0 1 -1 0 -1 0 1 -1 1 -1 0 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00072 0.00202 0.00474 0.01350 0.01430 Eigenvalues --- 0.01511 0.01523 0.01698 0.01745 0.01760 Eigenvalues --- 0.01761 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01768 0.01768 Eigenvalues --- 0.01770 0.01785 0.01791 0.01798 0.01826 Eigenvalues --- 0.01869 0.01923 0.01990 0.02040 0.02124 Eigenvalues --- 0.02356 0.02493 0.06555 0.07862 0.09326 Eigenvalues --- 0.13570 0.14750 0.15269 0.15795 0.15984 Eigenvalues --- 0.15992 0.15997 0.16000 0.16001 0.16002 Eigenvalues --- 0.16008 0.16011 0.16028 0.16032 0.16089 Eigenvalues --- 0.16092 0.16168 0.16523 0.18115 0.19702 Eigenvalues --- 0.21901 0.21967 0.22001 0.22015 0.22047 Eigenvalues --- 0.22089 0.23113 0.23409 0.23525 0.23923 Eigenvalues --- 0.23986 0.24481 0.26945 0.32201 0.34667 Eigenvalues --- 0.34793 0.34800 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34817 Eigenvalues --- 0.34830 0.34865 0.34966 0.35048 0.35680 Eigenvalues --- 0.37087 0.38291 0.38375 0.38431 0.38780 Eigenvalues --- 0.39942 0.40537 0.41632 0.41706 0.41768 Eigenvalues --- 0.41796 0.41836 0.41882 0.41904 0.42051 Eigenvalues --- 0.42175 0.43092 0.45964 0.48074 0.50640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 RFO step: Lambda=-1.04083544D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.70547 -0.43702 -0.32944 0.06994 -1.78709 RFO-DIIS coefs: 0.79954 0.97861 Iteration 1 RMS(Cart)= 0.01237143 RMS(Int)= 0.00007209 Iteration 2 RMS(Cart)= 0.00009313 RMS(Int)= 0.00004681 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47854 -0.00023 0.00025 -0.00001 0.00025 3.47878 R2 3.46857 -0.00032 0.00003 -0.00000 0.00003 3.46860 R3 3.54219 -0.00027 0.00079 -0.00041 0.00037 3.54257 R4 3.17837 -0.00005 -0.00045 0.00026 -0.00019 3.17818 R5 2.65335 0.00007 -0.00005 0.00010 0.00004 2.65339 R6 2.65152 -0.00004 0.00010 -0.00010 -0.00000 2.65152 R7 2.63676 0.00004 0.00005 0.00001 0.00006 2.63682 R8 2.05213 0.00001 -0.00000 -0.00000 -0.00001 2.05213 R9 2.63804 0.00006 -0.00009 0.00006 -0.00003 2.63800 R10 2.05392 0.00000 -0.00001 0.00001 0.00000 2.05392 R11 2.63847 0.00003 -0.00001 0.00001 -0.00000 2.63847 R12 2.05412 0.00000 -0.00001 0.00000 -0.00001 2.05412 R13 2.63664 -0.00001 -0.00008 0.00006 -0.00002 2.63662 R14 2.05383 0.00000 -0.00000 0.00001 0.00001 2.05383 R15 2.05004 0.00009 0.00008 -0.00005 0.00003 2.05007 R16 2.64878 -0.00004 0.00001 0.00012 0.00012 2.64890 R17 2.65250 -0.00014 -0.00023 0.00000 -0.00023 2.65227 R18 2.63723 -0.00004 -0.00021 0.00001 -0.00020 2.63702 R19 2.05161 0.00002 0.00003 0.00002 0.00005 2.05165 R20 2.63764 0.00013 0.00005 0.00013 0.00018 2.63782 R21 2.05370 0.00000 0.00000 0.00000 0.00001 2.05370 R22 2.63837 -0.00001 -0.00009 -0.00006 -0.00014 2.63823 R23 2.05377 -0.00000 -0.00001 0.00000 -0.00000 2.05377 R24 2.63640 0.00008 0.00000 0.00019 0.00020 2.63660 R25 2.05376 0.00000 0.00002 -0.00001 0.00000 2.05376 R26 2.05281 0.00014 0.00003 -0.00002 0.00000 2.05281 R27 2.64673 0.00001 -0.00030 0.00021 -0.00010 2.64664 R28 2.65374 -0.00013 0.00013 -0.00011 0.00002 2.65376 R29 2.63759 0.00001 0.00017 -0.00006 0.00011 2.63770 R30 2.05634 0.00000 0.00003 -0.00004 -0.00002 2.05632 R31 2.63831 0.00004 -0.00021 0.00013 -0.00007 2.63824 R32 2.05424 0.00001 -0.00001 0.00002 0.00001 2.05425 R33 2.63989 0.00002 0.00012 -0.00005 0.00008 2.63997 R34 2.05402 0.00000 -0.00001 0.00000 -0.00000 2.05401 R35 2.63833 0.00006 -0.00013 0.00011 -0.00002 2.63831 R36 2.05453 0.00000 0.00001 -0.00001 -0.00000 2.05453 R37 2.05431 0.00004 0.00020 -0.00007 0.00013 2.05444 R38 2.05286 0.00002 0.00002 0.00002 0.00004 2.05290 R39 2.05147 -0.00003 -0.00003 0.00001 -0.00002 2.05146 A1 1.91055 0.00003 0.00003 -0.00019 -0.00017 1.91039 A2 1.80298 0.00001 -0.00027 0.00027 0.00000 1.80299 A3 1.90756 -0.00000 -0.00008 -0.00038 -0.00048 1.90708 A4 1.78816 -0.00043 -0.00003 0.00001 0.00000 1.78817 A5 1.91268 0.00022 0.00102 -0.00032 0.00071 1.91339 A6 2.13085 0.00015 -0.00072 0.00060 -0.00011 2.13075 A7 2.05385 0.00026 0.00011 -0.00002 0.00009 2.05394 A8 2.15117 -0.00035 -0.00003 0.00005 0.00002 2.15120 A9 2.07806 0.00009 -0.00007 -0.00004 -0.00011 2.07794 A10 2.10143 -0.00007 0.00002 0.00004 0.00007 2.10150 A11 2.06836 0.00003 0.00005 -0.00001 0.00006 2.06842 A12 2.11334 0.00004 -0.00011 -0.00003 -0.00013 2.11322 A13 2.09700 -0.00001 0.00003 -0.00002 0.00001 2.09701 A14 2.08954 0.00000 -0.00003 -0.00001 -0.00004 2.08950 A15 2.09665 0.00001 -0.00000 0.00003 0.00003 2.09667 A16 2.09105 0.00002 -0.00003 -0.00004 -0.00008 2.09098 A17 2.09686 -0.00001 -0.00002 0.00006 0.00003 2.09689 A18 2.09527 -0.00001 0.00005 -0.00001 0.00004 2.09531 A19 2.09783 0.00000 0.00002 0.00004 0.00007 2.09789 A20 2.09651 0.00001 -0.00006 0.00005 -0.00001 2.09650 A21 2.08882 -0.00001 0.00004 -0.00009 -0.00006 2.08876 A22 2.10097 -0.00003 0.00003 0.00002 0.00004 2.10102 A23 2.09756 -0.00004 0.00004 -0.00000 0.00004 2.09760 A24 2.08457 0.00008 -0.00008 -0.00001 -0.00008 2.08448 A25 2.11017 0.00067 -0.00118 0.00003 -0.00114 2.10903 A26 2.09283 -0.00086 0.00104 -0.00014 0.00092 2.09374 A27 2.07846 0.00019 -0.00010 0.00010 0.00002 2.07848 A28 2.10134 -0.00012 0.00005 -0.00006 -0.00000 2.10134 A29 2.09227 0.00005 0.00005 -0.00006 0.00000 2.09227 A30 2.08957 0.00006 -0.00013 0.00012 0.00000 2.08957 A31 2.09739 0.00000 0.00001 -0.00003 -0.00001 2.09738 A32 2.08896 0.00000 -0.00015 0.00011 -0.00004 2.08892 A33 2.09684 -0.00000 0.00014 -0.00008 0.00005 2.09689 A34 2.09103 0.00004 -0.00007 0.00009 0.00003 2.09106 A35 2.09636 -0.00002 0.00014 -0.00011 0.00002 2.09639 A36 2.09579 -0.00003 -0.00007 0.00002 -0.00005 2.09574 A37 2.09666 -0.00007 -0.00005 -0.00003 -0.00007 2.09659 A38 2.09695 0.00004 0.00002 0.00005 0.00007 2.09702 A39 2.08957 0.00003 0.00002 -0.00002 -0.00001 2.08957 A40 2.10142 -0.00005 0.00007 -0.00007 0.00003 2.10145 A41 2.09526 -0.00003 -0.00019 0.00006 -0.00012 2.09514 A42 2.08650 0.00008 0.00008 0.00000 0.00009 2.08659 A43 2.03942 0.00024 -0.00072 0.00017 -0.00048 2.03894 A44 2.16959 -0.00037 0.00049 -0.00010 0.00045 2.17004 A45 2.07395 0.00013 0.00007 -0.00005 0.00005 2.07400 A46 2.10756 -0.00007 -0.00005 0.00002 -0.00005 2.10751 A47 2.07388 0.00005 -0.00029 0.00010 -0.00019 2.07370 A48 2.10157 0.00002 0.00035 -0.00012 0.00024 2.10182 A49 2.09383 -0.00001 0.00003 -0.00001 0.00002 2.09385 A50 2.09326 0.00002 -0.00009 0.00006 -0.00004 2.09322 A51 2.09605 -0.00000 0.00006 -0.00004 0.00002 2.09607 A52 2.09168 0.00003 -0.00000 0.00000 0.00001 2.09169 A53 2.09659 -0.00002 0.00014 -0.00008 0.00006 2.09665 A54 2.09487 -0.00001 -0.00014 0.00008 -0.00006 2.09481 A55 2.09597 -0.00003 -0.00003 -0.00001 -0.00004 2.09593 A56 2.09547 0.00002 -0.00011 0.00011 -0.00000 2.09547 A57 2.09174 0.00001 0.00014 -0.00010 0.00004 2.09178 A58 2.10323 -0.00005 -0.00003 0.00005 0.00000 2.10323 A59 2.09554 -0.00002 0.00015 -0.00005 0.00011 2.09564 A60 2.08436 0.00007 -0.00012 -0.00000 -0.00011 2.08426 A61 2.06943 0.00002 0.00006 -0.00075 -0.00036 2.06907 A62 2.05484 -0.00015 0.00049 -0.00037 0.00045 2.05528 A63 2.04507 0.00009 -0.00067 0.00020 -0.00010 2.04497 D1 -1.59999 -0.00027 -0.00004 0.00036 0.00031 -1.59968 D2 1.52575 -0.00025 0.00061 -0.00029 0.00032 1.52607 D3 2.78812 0.00020 0.00007 0.00029 0.00037 2.78849 D4 -0.36932 0.00022 0.00073 -0.00036 0.00037 -0.36895 D5 0.49497 0.00002 0.00118 -0.00038 0.00079 0.49577 D6 -2.66247 0.00003 0.00183 -0.00103 0.00080 -2.66167 D7 0.35463 0.00023 0.01976 -0.00029 0.01947 0.37410 D8 -2.85071 0.00021 0.01644 -0.00050 0.01594 -2.83477 D9 2.25962 0.00006 0.01947 -0.00006 0.01942 2.27904 D10 -0.94572 0.00003 0.01615 -0.00026 0.01589 -0.92984 D11 -1.73720 0.00008 0.01924 0.00049 0.01972 -1.71748 D12 1.34064 0.00006 0.01592 0.00028 0.01619 1.35683 D13 -1.75896 -0.00011 -0.00702 0.00022 -0.00681 -1.76577 D14 1.40548 -0.00015 -0.00696 -0.00081 -0.00776 1.39772 D15 2.53872 0.00000 -0.00695 0.00033 -0.00663 2.53209 D16 -0.58003 -0.00003 -0.00690 -0.00070 -0.00758 -0.58761 D17 0.39305 -0.00001 -0.00787 0.00036 -0.00754 0.38551 D18 -2.72570 -0.00004 -0.00782 -0.00068 -0.00848 -2.73418 D19 0.83992 -0.00005 -0.00237 -0.00019 -0.00250 0.83742 D20 -2.80953 -0.00010 -0.00047 -0.00201 -0.00254 -2.81206 D21 2.93358 0.00012 -0.00177 -0.00085 -0.00256 2.93102 D22 -0.71586 0.00007 0.00012 -0.00267 -0.00260 -0.71846 D23 -1.26291 -0.00017 -0.00136 -0.00067 -0.00198 -1.26489 D24 1.37083 -0.00022 0.00054 -0.00249 -0.00201 1.36882 D25 3.12774 0.00000 -0.00001 -0.00037 -0.00038 3.12735 D26 -0.02507 0.00001 -0.00054 -0.00002 -0.00056 -0.02563 D27 0.00130 -0.00001 -0.00064 0.00026 -0.00039 0.00092 D28 3.13168 -0.00000 -0.00117 0.00061 -0.00056 3.13112 D29 -3.12037 -0.00001 0.00000 0.00033 0.00033 -3.12004 D30 0.03559 -0.00002 0.00052 -0.00006 0.00046 0.03605 D31 0.00517 0.00000 0.00066 -0.00033 0.00033 0.00550 D32 -3.12206 0.00000 0.00119 -0.00072 0.00046 -3.12160 D33 -0.00708 0.00000 0.00013 0.00003 0.00016 -0.00692 D34 3.13439 0.00000 -0.00008 0.00013 0.00005 3.13444 D35 -3.13717 0.00000 0.00066 -0.00033 0.00034 -3.13683 D36 0.00430 0.00000 0.00045 -0.00023 0.00023 0.00453 D37 0.00637 -0.00000 0.00037 -0.00025 0.00012 0.00649 D38 -3.13871 -0.00000 -0.00001 -0.00002 -0.00003 -3.13874 D39 -3.13510 -0.00000 0.00058 -0.00035 0.00024 -3.13486 D40 0.00301 -0.00000 0.00020 -0.00012 0.00008 0.00309 D41 0.00010 -0.00000 -0.00035 0.00018 -0.00018 -0.00008 D42 3.13376 -0.00000 -0.00043 0.00021 -0.00022 3.13353 D43 -3.13801 -0.00000 0.00003 -0.00005 -0.00002 -3.13803 D44 -0.00435 -0.00000 -0.00005 -0.00002 -0.00007 -0.00442 D45 -0.00590 0.00000 -0.00017 0.00012 -0.00005 -0.00595 D46 3.12144 0.00000 -0.00068 0.00051 -0.00018 3.12126 D47 -3.13959 0.00000 -0.00009 0.00009 -0.00001 -3.13960 D48 -0.01225 0.00000 -0.00061 0.00047 -0.00014 -0.01239 D49 3.07875 -0.00011 -0.00261 -0.00031 -0.00296 3.07579 D50 -0.05851 -0.00009 -0.00254 -0.00056 -0.00314 -0.06164 D51 0.00038 -0.00005 0.00061 -0.00010 0.00051 0.00090 D52 -3.13687 -0.00003 0.00067 -0.00035 0.00034 -3.13654 D53 -3.07004 0.00008 0.00281 0.00037 0.00313 -3.06691 D54 0.07336 0.00014 0.00361 0.00032 0.00389 0.07724 D55 0.00897 0.00007 -0.00056 0.00017 -0.00039 0.00858 D56 -3.13082 0.00014 0.00024 0.00012 0.00037 -3.13045 D57 -0.00691 0.00000 -0.00028 -0.00000 -0.00029 -0.00720 D58 3.13694 0.00000 -0.00024 -0.00008 -0.00032 3.13663 D59 3.13035 -0.00001 -0.00034 0.00025 -0.00011 3.13023 D60 -0.00898 -0.00001 -0.00030 0.00017 -0.00014 -0.00912 D61 0.00411 0.00002 -0.00011 0.00003 -0.00007 0.00405 D62 -3.13878 -0.00000 -0.00035 0.00051 0.00016 -3.13863 D63 -3.13975 0.00002 -0.00015 0.00011 -0.00004 -3.13980 D64 0.00053 -0.00000 -0.00039 0.00058 0.00018 0.00072 D65 0.00522 0.00000 0.00015 0.00004 0.00020 0.00542 D66 -3.14096 -0.00004 0.00004 0.00029 0.00032 -3.14064 D67 -3.13507 0.00003 0.00040 -0.00043 -0.00003 -3.13510 D68 0.00194 -0.00002 0.00028 -0.00018 0.00009 0.00203 D69 -0.01182 -0.00005 0.00019 -0.00014 0.00003 -0.01178 D70 3.12798 -0.00011 -0.00060 -0.00009 -0.00072 3.12726 D71 3.13434 -0.00000 0.00031 -0.00039 -0.00009 3.13425 D72 -0.00905 -0.00006 -0.00048 -0.00035 -0.00084 -0.00989 D73 -3.13962 -0.00002 0.00002 -0.00073 -0.00082 -3.14044 D74 -0.01765 -0.00004 0.00036 -0.00062 -0.00036 -0.01801 D75 -0.01956 0.00001 -0.00019 0.00024 0.00007 -0.01949 D76 3.10241 -0.00001 0.00015 0.00035 0.00054 3.10294 D77 3.13229 0.00003 -0.00000 0.00112 0.00104 3.13333 D78 0.00221 0.00000 -0.00086 0.00174 0.00081 0.00303 D79 0.01395 -0.00000 0.00002 0.00006 0.00008 0.01404 D80 -3.11612 -0.00003 -0.00083 0.00068 -0.00014 -3.11626 D81 0.01216 -0.00000 0.00030 -0.00047 -0.00019 0.01197 D82 -3.13903 -0.00001 0.00040 -0.00022 0.00018 -3.13885 D83 -3.10950 0.00001 -0.00003 -0.00058 -0.00065 -3.11015 D84 0.02250 0.00000 0.00006 -0.00033 -0.00029 0.02221 D85 0.00115 -0.00001 -0.00025 0.00039 0.00014 0.00129 D86 3.13296 -0.00000 -0.00009 0.00033 0.00025 3.13320 D87 -3.13083 0.00000 -0.00035 0.00014 -0.00022 -3.13106 D88 0.00097 0.00001 -0.00019 0.00008 -0.00012 0.00086 D89 -0.00668 0.00001 0.00009 -0.00009 0.00001 -0.00666 D90 3.12940 0.00001 0.00008 0.00004 0.00011 3.12952 D91 -3.13849 0.00001 -0.00008 -0.00003 -0.00009 -3.13859 D92 -0.00241 0.00001 -0.00008 0.00009 0.00000 -0.00241 D93 -0.00098 -0.00000 0.00003 -0.00014 -0.00013 -0.00111 D94 3.12917 0.00003 0.00089 -0.00076 0.00010 3.12927 D95 -3.13708 -0.00001 0.00003 -0.00026 -0.00023 -3.13730 D96 -0.00692 0.00002 0.00089 -0.00088 -0.00000 -0.00693 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.066375 0.001800 NO RMS Displacement 0.012374 0.001200 NO Predicted change in Energy=-1.344741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.203229 0.015446 -0.083935 2 6 0 0.055937 -0.142831 1.744217 3 6 0 1.182109 -0.591062 2.452992 4 6 0 1.138813 -0.715630 3.842089 5 6 0 -0.024832 -0.386791 4.539607 6 6 0 -1.148960 0.060118 3.842448 7 6 0 -1.111719 0.178592 2.452748 8 1 0 -1.998307 0.508903 1.921940 9 1 0 -2.060022 0.310389 4.379624 10 1 0 -0.057573 -0.481349 5.621984 11 1 0 2.014939 -1.070031 4.378868 12 1 0 2.077870 -0.846783 1.894886 13 6 0 0.739310 1.718694 -0.508952 14 6 0 1.390266 2.523935 0.435882 15 6 0 1.863634 3.787587 0.080359 16 6 0 1.699666 4.256729 -1.224049 17 6 0 1.055800 3.459783 -2.172411 18 6 0 0.571624 2.200608 -1.816435 19 1 0 0.060264 1.593820 -2.558301 20 1 0 0.925919 3.819170 -3.189817 21 1 0 2.071145 5.239911 -1.500645 22 1 0 2.362535 4.404103 0.823380 23 1 0 1.531100 2.161972 1.449720 24 6 0 -1.579436 -0.003814 -0.663614 25 6 0 -2.059685 -1.209369 -1.190405 26 6 0 -3.374247 -1.315041 -1.647622 27 6 0 -4.221888 -0.206939 -1.595673 28 6 0 -3.750432 1.005778 -1.087055 29 6 0 -2.437134 1.107444 -0.624342 30 1 0 -2.078050 2.059478 -0.241443 31 1 0 -4.404078 1.873978 -1.055365 32 1 0 -5.243665 -0.284168 -1.958219 33 1 0 -3.733872 -2.257976 -2.051659 34 1 0 -1.383961 -2.059895 -1.254343 35 6 0 1.337708 -1.091010 -0.647164 36 1 0 1.272122 -2.120613 -0.306917 37 1 0 1.766118 -0.920049 -1.629879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840893 0.000000 3 C 2.786047 1.404114 0.000000 4 C 4.101640 2.429358 1.395343 0.000000 5 C 4.646607 2.807178 2.419173 1.395972 0.000000 6 C 4.152939 2.428073 2.790790 2.415717 1.396217 7 C 2.861900 1.403122 2.419508 2.791916 2.419910 8 H 3.018906 2.162467 3.406903 3.876593 3.398390 9 H 5.013248 3.409994 3.877620 3.402088 2.157232 10 H 5.733441 3.894170 3.404609 2.157372 1.086993 11 H 4.937324 3.411565 2.152212 1.086890 2.157155 12 H 2.858925 2.146267 1.085939 2.165785 3.409912 13 C 1.835504 3.001507 3.782084 5.001709 5.523127 14 C 2.823435 3.256350 3.716890 4.707468 5.226413 15 C 4.124680 4.635124 5.026573 5.912270 6.393483 16 C 4.639791 5.555949 6.106519 7.120720 7.599730 17 C 4.117288 5.414659 6.149769 7.322238 7.811216 18 C 2.812864 4.293703 5.137521 6.391012 6.888372 19 H 2.938399 4.639789 5.580798 6.889253 7.369557 20 H 4.963577 6.387411 7.166386 8.370032 8.850878 21 H 5.726361 6.600311 7.100837 8.054968 8.516898 22 H 4.974548 5.181017 5.385231 6.068093 6.516328 23 H 2.953458 2.752263 2.950856 3.762700 4.297037 24 C 1.874645 2.914005 4.205262 5.310077 5.443986 25 C 2.800934 3.771654 4.915880 5.983324 6.135984 26 C 4.124760 4.964354 6.172484 7.131895 7.096621 27 C 4.681503 5.427593 6.763315 7.652786 7.435677 28 C 4.197432 4.880968 6.277881 7.152931 6.890477 29 C 2.907923 3.659053 5.045179 6.004998 5.892225 30 H 3.067101 3.653343 4.991391 5.892763 5.749642 31 H 5.062123 5.638875 7.042051 7.836757 7.456044 32 H 5.768134 6.466359 7.800227 8.635147 8.334777 33 H 4.953902 5.765862 6.872943 7.801163 7.791219 34 H 2.862878 3.839246 4.741995 5.843377 6.181939 35 C 1.681819 2.874141 3.144062 4.509308 5.408793 36 H 2.398958 3.098044 3.156696 4.382465 5.308204 37 H 2.389083 3.861776 4.137528 5.511600 6.446273 6 7 8 9 10 6 C 0.000000 7 C 1.395238 0.000000 8 H 2.147359 1.084851 0.000000 9 H 1.086843 2.151627 2.466461 0.000000 10 H 2.156632 3.404527 4.293877 2.485983 0.000000 11 H 3.402240 3.878787 4.963434 4.302425 2.487406 12 H 3.876583 3.396481 4.295793 4.963378 4.311023 13 C 5.025049 3.817052 3.855824 5.806699 6.562286 14 C 4.911492 3.978482 4.213212 5.688355 6.166330 15 C 6.092869 5.244597 5.390341 6.780093 7.254272 16 C 7.169072 6.168786 6.133388 7.817289 8.509138 17 C 7.252394 6.070951 5.899065 7.909247 8.804812 18 C 6.290077 5.014790 4.841679 6.992113 7.932141 19 H 6.692089 5.337324 5.048497 7.367334 8.440218 20 H 8.239439 7.017430 6.755666 8.861367 9.854419 21 H 8.108512 7.167767 7.117371 8.714602 9.380624 22 H 6.349454 5.707909 5.949484 6.997455 7.262999 23 H 4.162410 3.453166 3.925856 4.990877 5.188335 24 C 4.527030 3.156540 2.668974 5.075819 6.484818 25 C 5.269785 4.012187 3.555688 5.773637 7.137725 26 C 6.081433 4.915588 4.238130 6.379412 8.033837 27 C 6.251989 5.119717 4.222599 6.375380 8.337350 28 C 5.653488 4.491909 3.517226 5.764168 7.801280 29 C 4.765343 3.476776 2.652239 5.081062 6.870456 30 H 4.640993 3.424937 2.662868 4.941043 6.702083 31 H 6.154223 5.101061 4.063928 6.121970 8.308229 32 H 7.108649 6.061663 5.120248 7.117397 9.186617 33 H 6.840748 5.753454 5.143665 7.124582 8.692317 34 H 5.525121 4.339063 4.130970 6.149544 7.178788 35 C 5.259775 4.149824 4.504333 6.227125 6.451412 36 H 5.275837 4.311009 4.751617 6.243126 6.293421 37 H 6.277322 5.114372 5.369192 7.229623 7.490516 11 12 13 14 15 11 H 0.000000 12 H 2.494788 0.000000 13 C 5.770182 3.761895 0.000000 14 C 5.371588 3.736741 1.401738 0.000000 15 C 6.488184 4.981545 2.427284 1.395452 0.000000 16 C 7.737341 5.993048 2.806290 2.419436 1.395872 17 C 8.022370 6.011160 2.428714 2.791213 2.415579 18 C 7.152763 5.032820 1.403521 2.418191 2.790271 19 H 7.683825 5.464261 2.162528 3.405753 3.876504 20 H 9.076082 6.996594 3.410845 3.878008 3.402111 21 H 8.624802 6.969758 3.893098 3.404446 2.156822 22 H 6.536701 5.366652 3.409016 2.151857 1.086773 23 H 4.388605 3.090265 2.158662 1.085688 2.151360 24 C 6.283548 4.542291 2.892669 4.051856 5.175224 25 C 6.902085 5.173960 4.107592 5.337091 6.478954 26 C 8.088382 6.518758 5.236551 6.463692 7.513862 27 C 8.679751 7.230516 5.431621 6.563625 7.469866 28 C 8.211260 6.803900 4.582601 5.572335 6.373307 29 C 7.042334 5.527276 3.236779 4.216577 5.116285 30 H 6.920525 5.502902 2.850475 3.564226 4.315876 31 H 8.910772 7.623790 5.174661 6.018363 6.651013 32 H 9.667657 8.292638 6.473625 7.591193 8.440894 33 H 8.706992 7.165405 6.180874 7.437159 8.510370 34 H 6.653226 4.834622 4.397911 5.618247 6.820656 35 C 5.071497 2.658855 2.876043 3.774067 4.960504 36 H 4.859227 2.668298 3.881364 4.705054 5.950352 37 H 6.015767 3.539284 3.045288 4.033567 5.009617 16 17 18 19 20 16 C 0.000000 17 C 1.396094 0.000000 18 C 2.418890 1.395230 0.000000 19 H 3.399846 2.149842 1.086300 0.000000 20 H 2.157403 1.086804 2.152080 2.469890 0.000000 21 H 1.086807 2.156630 3.403770 4.296075 2.486635 22 H 2.157100 3.402067 3.877031 4.963256 4.302530 23 H 3.400803 3.876862 3.404387 4.307016 4.963653 24 C 5.405443 4.606239 3.288698 2.971681 5.222424 25 C 6.634160 5.698383 4.352431 3.771365 6.180428 26 C 7.547756 6.534498 5.287550 4.592023 6.872403 27 C 7.424772 6.452245 5.368685 4.744072 6.726869 28 C 6.347520 5.504543 4.543103 4.126956 5.848507 29 C 5.233618 4.486715 3.415951 3.195898 5.024466 30 H 4.479348 3.938338 3.085658 3.187014 4.562154 31 H 6.554513 5.794207 5.044157 4.718862 6.062056 32 H 8.328781 7.331187 6.325489 5.658499 7.511191 33 H 8.523476 7.459779 6.202548 5.430330 7.742142 34 H 7.029183 6.104271 4.721457 4.139532 6.606438 35 C 5.390929 4.807865 3.576147 3.534490 5.544775 36 H 6.457121 5.887926 4.630582 4.509361 6.611505 37 H 5.193086 4.470103 3.346658 3.176703 5.059599 21 22 23 24 25 21 H 0.000000 22 H 2.486881 0.000000 23 H 4.297675 2.471990 0.000000 24 C 6.443913 6.097542 4.339613 0.000000 25 C 7.665066 7.424448 5.588376 1.400540 0.000000 26 C 8.522986 8.469069 6.763547 2.430830 1.395810 27 C 8.323429 8.394531 6.926979 2.809368 2.417484 28 C 7.210388 7.250292 5.972151 2.431419 2.788581 29 C 6.178170 6.000057 4.600070 1.404308 2.414646 30 H 5.377412 5.133216 3.987041 2.164259 3.403855 31 H 7.311381 7.464467 6.448622 3.414406 3.875750 32 H 9.177760 9.357962 7.968381 3.896303 3.403420 33 H 9.498429 9.477094 7.714630 3.413138 2.155049 34 H 8.079950 7.754769 5.799457 2.148172 1.088157 35 C 6.430158 5.780055 3.875076 3.113197 3.442586 36 H 7.499383 6.711072 4.636095 3.569237 3.565369 37 H 6.168862 5.892435 4.363258 3.600817 3.861815 26 27 28 29 30 26 C 0.000000 27 C 1.396096 0.000000 28 C 2.417013 1.397014 0.000000 29 C 2.791722 2.420007 1.396134 0.000000 30 H 3.878769 3.400975 2.149931 1.087163 0.000000 31 H 3.403111 2.157624 1.087211 2.154582 2.471292 32 H 2.157289 1.086937 2.156997 3.404765 4.296640 33 H 1.087061 2.157043 3.403355 3.878764 4.965787 34 H 2.161183 3.406432 3.876406 3.396779 4.298484 35 C 4.822201 5.708796 5.520796 4.368427 4.664503 36 H 4.902568 5.958790 5.967326 4.927442 5.357340 37 H 5.155549 6.030415 5.868201 4.773800 5.057960 31 32 33 34 35 31 H 0.000000 32 H 2.485487 0.000000 33 H 4.302885 2.486790 0.000000 34 H 4.963472 4.306503 2.489383 0.000000 35 C 6.475020 6.759019 5.390300 2.952099 0.000000 36 H 6.981129 6.968128 5.303109 2.820652 1.086347 37 H 6.797644 7.046220 5.676075 3.370946 1.085584 36 37 36 H 0.000000 37 H 1.853541 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.058544 0.042612 0.958043 2 6 0 -1.690789 -0.351911 0.203712 3 6 0 -2.840745 0.135685 0.845109 4 6 0 -4.106104 -0.115160 0.313201 5 6 0 -4.237589 -0.847549 -0.867923 6 6 0 -3.099130 -1.335610 -1.512228 7 6 0 -1.832751 -1.093229 -0.979100 8 1 0 -0.957900 -1.494438 -1.479668 9 1 0 -3.195982 -1.912813 -2.428025 10 1 0 -5.223225 -1.040628 -1.283609 11 1 0 -4.989132 0.261921 0.822514 12 1 0 -2.721224 0.699882 1.765249 13 6 0 0.593281 1.595266 0.227654 14 6 0 -0.265956 2.515704 -0.388279 15 6 0 0.227309 3.728619 -0.870788 16 6 0 1.581573 4.038735 -0.735675 17 6 0 2.443730 3.129379 -0.120179 18 6 0 1.955035 1.911181 0.352935 19 1 0 2.636618 1.204837 0.818306 20 1 0 3.498963 3.365518 -0.011257 21 1 0 1.964232 4.984834 -1.109330 22 1 0 -0.448347 4.431778 -1.350508 23 1 0 -1.322503 2.286500 -0.487740 24 6 0 1.079213 -1.256297 0.228221 25 6 0 1.396026 -2.349458 1.044394 26 6 0 2.237165 -3.363777 0.584038 27 6 0 2.784175 -3.287900 -0.698189 28 6 0 2.488670 -2.194918 -1.516548 29 6 0 1.641962 -1.184698 -1.056407 30 1 0 1.428541 -0.333353 -1.697957 31 1 0 2.921683 -2.126676 -2.511471 32 1 0 3.445720 -4.072410 -1.056428 33 1 0 2.472195 -4.207528 1.227892 34 1 0 0.989000 -2.386388 2.052884 35 6 0 -0.246294 0.234537 2.618293 36 1 0 -0.805386 -0.517445 3.167922 37 1 0 0.532220 0.765641 3.157121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3311502 0.3178042 0.2019930 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.5795759322 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.76D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999958 0.000257 -0.000283 -0.009198 Ang= 1.05 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.55048749 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0080 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 15 0.000028333 -0.000230324 -0.000102404 2 6 -0.000019685 0.000110503 -0.000122165 3 6 0.000056363 -0.000059596 0.000023232 4 6 0.000019349 -0.000015443 0.000020171 5 6 -0.000023938 0.000007885 0.000007132 6 6 0.000013882 -0.000007283 0.000004725 7 6 -0.000047871 0.000015612 -0.000060785 8 1 -0.000017022 0.000030735 -0.000068321 9 1 -0.000003842 -0.000006391 -0.000005698 10 1 -0.000001323 0.000000775 0.000001076 11 1 0.000007344 0.000004680 -0.000001603 12 1 0.000009701 0.000005639 -0.000005039 13 6 -0.000123121 0.000205753 0.000493037 14 6 0.000080274 0.000097343 -0.000093345 15 6 0.000011115 -0.000070052 0.000066615 16 6 -0.000044989 -0.000032331 -0.000077491 17 6 0.000148252 0.000064302 -0.000069783 18 6 -0.000138702 -0.000349599 0.000055200 19 1 -0.000248184 -0.000003992 0.000003779 20 1 -0.000007556 -0.000000408 0.000002060 21 1 -0.000007917 0.000004412 0.000006228 22 1 -0.000013068 0.000018377 -0.000005169 23 1 -0.000046908 -0.000001357 0.000015230 24 6 0.000211737 0.000199398 -0.000295030 25 6 -0.000021438 -0.000016829 0.000027482 26 6 -0.000007103 -0.000039360 0.000042961 27 6 0.000024892 0.000021942 0.000010181 28 6 -0.000071068 -0.000013627 -0.000019910 29 6 0.000184268 0.000061728 0.000110513 30 1 0.000039650 -0.000025090 0.000034849 31 1 0.000000063 -0.000000061 0.000007081 32 1 0.000000246 -0.000004975 -0.000011043 33 1 -0.000007018 0.000006520 -0.000020258 34 1 0.000011452 0.000005990 -0.000039953 35 6 0.000123489 -0.000058307 0.000006410 36 1 0.000023702 0.000018978 0.000089029 37 1 -0.000143359 0.000054453 -0.000028995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493037 RMS 0.000094380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827385 RMS 0.000114430 Search for a local minimum. Step number 34 out of a maximum of 208 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 20 24 27 28 29 30 31 32 33 34 DE= -1.31D-05 DEPred=-1.34D-05 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-02 DXNew= 6.0000D-01 1.4518D-01 Trust test= 9.71D-01 RLast= 4.84D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 0 1 -1 0 -1 0 1 -1 1 -1 0 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00068 0.00200 0.00479 0.01062 0.01429 Eigenvalues --- 0.01461 0.01557 0.01702 0.01745 0.01758 Eigenvalues --- 0.01760 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01767 0.01768 Eigenvalues --- 0.01770 0.01788 0.01792 0.01796 0.01817 Eigenvalues --- 0.01875 0.01925 0.01956 0.01996 0.02094 Eigenvalues --- 0.02350 0.02567 0.06585 0.07927 0.09438 Eigenvalues --- 0.13534 0.14766 0.15313 0.15804 0.15984 Eigenvalues --- 0.15992 0.15997 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16011 0.16032 0.16039 0.16077 Eigenvalues --- 0.16092 0.16163 0.16634 0.18222 0.19795 Eigenvalues --- 0.21950 0.21978 0.22000 0.22014 0.22031 Eigenvalues --- 0.22100 0.23205 0.23469 0.23521 0.23914 Eigenvalues --- 0.24235 0.24601 0.26483 0.32187 0.34670 Eigenvalues --- 0.34798 0.34807 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34819 Eigenvalues --- 0.34835 0.34865 0.34968 0.35069 0.35650 Eigenvalues --- 0.37415 0.38294 0.38373 0.38420 0.38776 Eigenvalues --- 0.40045 0.40381 0.41604 0.41718 0.41767 Eigenvalues --- 0.41787 0.41814 0.41880 0.41952 0.42022 Eigenvalues --- 0.42272 0.42693 0.46361 0.48669 0.50764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 RFO step: Lambda=-9.13700013D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.91194 -0.76756 -0.42038 0.09988 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08200330 RMS(Int)= 0.00261992 Iteration 2 RMS(Cart)= 0.00452281 RMS(Int)= 0.00001307 Iteration 3 RMS(Cart)= 0.00001248 RMS(Int)= 0.00001139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47878 -0.00021 0.00085 0.00030 0.00115 3.47994 R2 3.46860 -0.00027 0.00008 -0.00013 -0.00005 3.46855 R3 3.54257 -0.00030 0.00180 -0.00184 -0.00004 3.54253 R4 3.17818 -0.00003 -0.00097 0.00010 -0.00087 3.17731 R5 2.65339 0.00007 0.00003 0.00016 0.00019 2.65358 R6 2.65152 -0.00003 0.00011 -0.00004 0.00007 2.65159 R7 2.63682 0.00003 0.00018 0.00011 0.00029 2.63710 R8 2.05213 0.00001 -0.00002 0.00005 0.00003 2.05216 R9 2.63800 0.00005 -0.00020 -0.00003 -0.00023 2.63777 R10 2.05392 0.00000 0.00000 0.00002 0.00002 2.05395 R11 2.63847 0.00002 -0.00001 0.00001 -0.00000 2.63846 R12 2.05412 0.00000 -0.00002 0.00000 -0.00002 2.05410 R13 2.63662 -0.00000 -0.00015 -0.00010 -0.00025 2.63637 R14 2.05383 -0.00000 0.00001 0.00001 0.00002 2.05385 R15 2.05007 0.00006 0.00018 -0.00005 0.00013 2.05020 R16 2.64890 -0.00005 0.00028 0.00003 0.00031 2.64921 R17 2.65227 -0.00011 -0.00080 -0.00052 -0.00131 2.65096 R18 2.63702 -0.00003 -0.00072 -0.00057 -0.00129 2.63574 R19 2.05165 0.00001 0.00012 0.00015 0.00027 2.05192 R20 2.63782 0.00011 0.00042 0.00070 0.00112 2.63894 R21 2.05370 0.00000 0.00002 -0.00004 -0.00003 2.05368 R22 2.63823 -0.00001 -0.00040 -0.00056 -0.00097 2.63727 R23 2.05377 -0.00000 -0.00002 0.00004 0.00002 2.05379 R24 2.63660 0.00006 0.00040 0.00085 0.00125 2.63785 R25 2.05376 -0.00000 0.00003 -0.00003 -0.00000 2.05376 R26 2.05281 0.00012 0.00007 -0.00013 -0.00006 2.05275 R27 2.64664 0.00000 -0.00060 -0.00013 -0.00073 2.64590 R28 2.65376 -0.00010 0.00017 0.00025 0.00043 2.65418 R29 2.63770 0.00000 0.00044 0.00008 0.00051 2.63821 R30 2.05632 0.00000 -0.00000 0.00002 0.00002 2.05634 R31 2.63824 0.00003 -0.00040 -0.00008 -0.00048 2.63776 R32 2.05425 0.00000 -0.00000 0.00000 0.00000 2.05425 R33 2.63997 0.00001 0.00033 0.00012 0.00046 2.64043 R34 2.05401 0.00000 -0.00001 0.00002 0.00001 2.05402 R35 2.63831 0.00005 -0.00021 -0.00005 -0.00027 2.63804 R36 2.05453 0.00000 0.00001 -0.00002 -0.00001 2.05452 R37 2.05444 0.00000 0.00058 -0.00015 0.00042 2.05486 R38 2.05290 0.00001 0.00012 -0.00003 0.00009 2.05299 R39 2.05146 -0.00002 -0.00007 -0.00007 -0.00014 2.05132 A1 1.91039 0.00004 -0.00029 0.00007 -0.00022 1.91017 A2 1.80299 0.00005 -0.00041 0.00049 0.00008 1.80307 A3 1.90708 -0.00002 -0.00112 0.00053 -0.00059 1.90649 A4 1.78817 -0.00043 -0.00001 -0.00218 -0.00220 1.78597 A5 1.91339 0.00020 0.00285 0.00044 0.00329 1.91668 A6 2.13075 0.00014 -0.00110 0.00052 -0.00058 2.13017 A7 2.05394 0.00020 0.00032 0.00011 0.00044 2.05438 A8 2.15120 -0.00028 0.00003 0.00004 0.00006 2.15126 A9 2.07794 0.00007 -0.00034 -0.00015 -0.00049 2.07745 A10 2.10150 -0.00006 0.00017 0.00015 0.00032 2.10181 A11 2.06842 0.00003 0.00021 0.00002 0.00024 2.06865 A12 2.11322 0.00003 -0.00039 -0.00017 -0.00056 2.11265 A13 2.09701 -0.00001 0.00006 -0.00010 -0.00005 2.09697 A14 2.08950 0.00000 -0.00012 -0.00001 -0.00012 2.08938 A15 2.09667 0.00001 0.00006 0.00011 0.00017 2.09684 A16 2.09098 0.00002 -0.00020 -0.00007 -0.00027 2.09071 A17 2.09689 -0.00001 0.00004 0.00012 0.00016 2.09705 A18 2.09531 -0.00001 0.00016 -0.00005 0.00010 2.09542 A19 2.09789 0.00000 0.00018 0.00017 0.00035 2.09825 A20 2.09650 0.00000 -0.00011 -0.00005 -0.00016 2.09635 A21 2.08876 -0.00001 -0.00008 -0.00012 -0.00020 2.08857 A22 2.10102 -0.00003 0.00013 0.00000 0.00013 2.10115 A23 2.09760 -0.00003 0.00013 0.00009 0.00022 2.09782 A24 2.08448 0.00006 -0.00027 -0.00010 -0.00036 2.08412 A25 2.10903 0.00064 -0.00382 -0.00077 -0.00467 2.10436 A26 2.09374 -0.00083 0.00323 -0.00056 0.00259 2.09633 A27 2.07848 0.00018 -0.00007 0.00092 0.00082 2.07930 A28 2.10134 -0.00011 0.00007 -0.00032 -0.00024 2.10110 A29 2.09227 0.00004 0.00011 -0.00078 -0.00068 2.09159 A30 2.08957 0.00007 -0.00018 0.00110 0.00092 2.09049 A31 2.09738 -0.00001 0.00002 -0.00036 -0.00033 2.09704 A32 2.08892 0.00002 -0.00032 0.00069 0.00037 2.08929 A33 2.09689 -0.00001 0.00029 -0.00033 -0.00004 2.09685 A34 2.09106 0.00005 -0.00004 0.00065 0.00060 2.09166 A35 2.09639 -0.00003 0.00024 -0.00066 -0.00042 2.09597 A36 2.09574 -0.00002 -0.00020 0.00001 -0.00019 2.09556 A37 2.09659 -0.00006 -0.00018 -0.00036 -0.00054 2.09606 A38 2.09702 0.00003 0.00018 0.00018 0.00036 2.09738 A39 2.08957 0.00003 -0.00000 0.00018 0.00017 2.08974 A40 2.10145 -0.00006 0.00020 -0.00054 -0.00032 2.10113 A41 2.09514 -0.00001 -0.00051 0.00002 -0.00051 2.09463 A42 2.08659 0.00007 0.00030 0.00051 0.00080 2.08739 A43 2.03894 0.00025 -0.00183 0.00096 -0.00088 2.03806 A44 2.17004 -0.00036 0.00160 -0.00099 0.00060 2.17064 A45 2.07400 0.00011 0.00027 0.00011 0.00038 2.07438 A46 2.10751 -0.00006 -0.00022 -0.00002 -0.00024 2.10727 A47 2.07370 0.00003 -0.00073 -0.00040 -0.00113 2.07256 A48 2.10182 0.00002 0.00098 0.00042 0.00140 2.10321 A49 2.09385 -0.00002 0.00010 -0.00010 -0.00000 2.09385 A50 2.09322 0.00002 -0.00021 0.00022 0.00000 2.09323 A51 2.09607 -0.00001 0.00012 -0.00013 -0.00000 2.09607 A52 2.09169 0.00003 0.00003 0.00020 0.00023 2.09192 A53 2.09665 -0.00002 0.00030 -0.00022 0.00008 2.09673 A54 2.09481 -0.00001 -0.00033 0.00002 -0.00031 2.09450 A55 2.09593 -0.00002 -0.00012 -0.00013 -0.00025 2.09568 A56 2.09547 0.00002 -0.00015 0.00006 -0.00009 2.09538 A57 2.09178 0.00001 0.00027 0.00007 0.00034 2.09212 A58 2.10323 -0.00004 -0.00005 -0.00006 -0.00011 2.10312 A59 2.09564 -0.00003 0.00043 -0.00044 -0.00001 2.09563 A60 2.08426 0.00007 -0.00036 0.00048 0.00012 2.08438 A61 2.06907 0.00002 -0.00025 0.00087 0.00062 2.06969 A62 2.05528 -0.00016 0.00203 -0.00238 -0.00035 2.05494 A63 2.04497 0.00011 -0.00062 0.00160 0.00098 2.04595 D1 -1.59968 -0.00025 0.00081 -0.01121 -0.01041 -1.61009 D2 1.52607 -0.00024 0.00175 -0.01159 -0.00983 1.51624 D3 2.78849 0.00019 0.00111 -0.00901 -0.00790 2.78059 D4 -0.36895 0.00021 0.00206 -0.00938 -0.00732 -0.37627 D5 0.49577 0.00000 0.00344 -0.01032 -0.00688 0.48889 D6 -2.66167 0.00001 0.00438 -0.01069 -0.00630 -2.66797 D7 0.37410 0.00018 0.06665 0.06924 0.13589 0.50999 D8 -2.83477 0.00018 0.05462 0.06206 0.11668 -2.71809 D9 2.27904 0.00006 0.06609 0.06884 0.13492 2.41395 D10 -0.92984 0.00006 0.05405 0.06165 0.11571 -0.81412 D11 -1.71748 0.00007 0.06645 0.06829 0.13473 -1.58275 D12 1.35683 0.00007 0.05442 0.06110 0.11553 1.47236 D13 -1.76577 -0.00009 -0.02332 -0.00790 -0.03123 -1.79699 D14 1.39772 -0.00012 -0.02505 -0.01235 -0.03740 1.36032 D15 2.53209 0.00000 -0.02287 -0.00738 -0.03024 2.50185 D16 -0.58761 -0.00003 -0.02459 -0.01182 -0.03642 -0.62402 D17 0.38551 0.00002 -0.02599 -0.00637 -0.03236 0.35315 D18 -2.73418 -0.00001 -0.02772 -0.01082 -0.03853 -2.77272 D19 0.83742 -0.00004 -0.00834 -0.00006 -0.00840 0.82902 D20 -2.81206 -0.00007 -0.00611 0.00058 -0.00553 -2.81759 D21 2.93102 0.00012 -0.00764 0.00062 -0.00702 2.92400 D22 -0.71846 0.00009 -0.00540 0.00125 -0.00415 -0.72261 D23 -1.26489 -0.00019 -0.00586 -0.00165 -0.00751 -1.27240 D24 1.36882 -0.00022 -0.00363 -0.00102 -0.00465 1.36417 D25 3.12735 0.00001 -0.00079 -0.00054 -0.00134 3.12602 D26 -0.02563 0.00001 -0.00193 -0.00039 -0.00232 -0.02795 D27 0.00092 -0.00000 -0.00170 -0.00019 -0.00189 -0.00098 D28 3.13112 0.00000 -0.00284 -0.00004 -0.00288 3.12824 D29 -3.12004 -0.00001 0.00064 0.00063 0.00127 -3.11877 D30 0.03605 -0.00002 0.00165 0.00057 0.00222 0.03826 D31 0.00550 -0.00000 0.00160 0.00026 0.00186 0.00736 D32 -3.12160 -0.00000 0.00262 0.00020 0.00281 -3.11879 D33 -0.00692 0.00000 0.00052 -0.00004 0.00048 -0.00643 D34 3.13444 0.00001 0.00002 -0.00003 -0.00001 3.13442 D35 -3.13683 -0.00000 0.00168 -0.00019 0.00149 -3.13534 D36 0.00453 0.00000 0.00118 -0.00019 0.00099 0.00552 D37 0.00649 -0.00000 0.00078 0.00020 0.00098 0.00747 D38 -3.13874 -0.00000 -0.00005 0.00004 -0.00000 -3.13875 D39 -3.13486 -0.00000 0.00128 0.00019 0.00147 -3.13339 D40 0.00309 -0.00000 0.00046 0.00004 0.00049 0.00358 D41 -0.00008 -0.00000 -0.00088 -0.00013 -0.00101 -0.00109 D42 3.13353 -0.00000 -0.00106 -0.00006 -0.00112 3.13242 D43 -3.13803 -0.00000 -0.00005 0.00002 -0.00003 -3.13806 D44 -0.00442 -0.00000 -0.00023 0.00009 -0.00014 -0.00456 D45 -0.00595 0.00000 -0.00033 -0.00010 -0.00042 -0.00637 D46 3.12126 0.00001 -0.00133 -0.00004 -0.00136 3.11989 D47 -3.13960 0.00000 -0.00015 -0.00017 -0.00032 -3.13991 D48 -0.01239 0.00001 -0.00115 -0.00011 -0.00126 -0.01365 D49 3.07579 -0.00008 -0.00987 -0.00545 -0.01527 3.06052 D50 -0.06164 -0.00007 -0.01026 -0.00604 -0.01627 -0.07791 D51 0.00090 -0.00004 0.00195 0.00173 0.00368 0.00458 D52 -3.13654 -0.00003 0.00156 0.00113 0.00268 -3.13385 D53 -3.06691 0.00005 0.01037 0.00632 0.01675 -3.05016 D54 0.07724 0.00010 0.01316 0.01022 0.02342 0.10067 D55 0.00858 0.00007 -0.00159 -0.00080 -0.00240 0.00618 D56 -3.13045 0.00012 0.00120 0.00310 0.00428 -3.12618 D57 -0.00720 -0.00000 -0.00109 -0.00180 -0.00288 -0.01008 D58 3.13663 -0.00000 -0.00102 -0.00182 -0.00285 3.13378 D59 3.13023 -0.00001 -0.00070 -0.00121 -0.00188 3.12835 D60 -0.00912 -0.00001 -0.00063 -0.00123 -0.00185 -0.01097 D61 0.00405 0.00002 -0.00016 0.00091 0.00074 0.00479 D62 -3.13863 -0.00000 -0.00009 0.00054 0.00044 -3.13818 D63 -3.13980 0.00002 -0.00023 0.00094 0.00071 -3.13909 D64 0.00072 -0.00000 -0.00016 0.00057 0.00041 0.00113 D65 0.00542 0.00000 0.00053 0.00002 0.00054 0.00595 D66 -3.14064 -0.00005 0.00060 -0.00083 -0.00023 -3.14087 D67 -3.13510 0.00003 0.00046 0.00039 0.00084 -3.13426 D68 0.00203 -0.00002 0.00053 -0.00046 0.00007 0.00211 D69 -0.01178 -0.00005 0.00036 -0.00006 0.00031 -0.01148 D70 3.12726 -0.00010 -0.00241 -0.00395 -0.00634 3.12092 D71 3.13425 0.00000 0.00028 0.00078 0.00107 3.13532 D72 -0.00989 -0.00005 -0.00249 -0.00310 -0.00558 -0.01547 D73 -3.14044 -0.00002 -0.00170 -0.00364 -0.00534 3.13740 D74 -0.01801 -0.00004 -0.00020 -0.00377 -0.00397 -0.02198 D75 -0.01949 0.00001 -0.00005 0.00054 0.00048 -0.01901 D76 3.10294 -0.00001 0.00145 0.00041 0.00185 3.10479 D77 3.13333 0.00003 0.00190 0.00373 0.00563 3.13895 D78 0.00303 0.00001 0.00035 0.00556 0.00591 0.00893 D79 0.01404 -0.00001 0.00017 -0.00081 -0.00065 0.01339 D80 -3.11626 -0.00002 -0.00139 0.00102 -0.00037 -3.11663 D81 0.01197 0.00000 0.00002 -0.00014 -0.00012 0.01185 D82 -3.13885 -0.00002 0.00083 -0.00122 -0.00039 -3.13925 D83 -3.11015 0.00002 -0.00149 -0.00000 -0.00149 -3.11164 D84 0.02221 0.00000 -0.00067 -0.00109 -0.00176 0.02045 D85 0.00129 -0.00001 -0.00009 0.00001 -0.00008 0.00121 D86 3.13320 -0.00001 0.00033 0.00005 0.00038 3.13358 D87 -3.13106 0.00001 -0.00090 0.00110 0.00019 -3.13086 D88 0.00086 0.00001 -0.00048 0.00113 0.00065 0.00151 D89 -0.00666 0.00001 0.00020 -0.00029 -0.00009 -0.00675 D90 3.12952 0.00001 0.00034 0.00039 0.00073 3.13025 D91 -3.13859 0.00001 -0.00023 -0.00032 -0.00055 -3.13914 D92 -0.00241 0.00001 -0.00009 0.00036 0.00027 -0.00214 D93 -0.00111 -0.00000 -0.00024 0.00070 0.00046 -0.00064 D94 3.12927 0.00002 0.00131 -0.00113 0.00018 3.12945 D95 -3.13730 -0.00000 -0.00037 0.00002 -0.00036 -3.13766 D96 -0.00693 0.00001 0.00117 -0.00181 -0.00063 -0.00756 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.426925 0.001800 NO RMS Displacement 0.082766 0.001200 NO Predicted change in Energy=-4.969571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.208071 0.019918 -0.072692 2 6 0 0.043203 -0.131961 1.755119 3 6 0 1.161003 -0.581552 2.476369 4 6 0 1.104720 -0.699893 3.865697 5 6 0 -0.063935 -0.363959 4.551110 6 6 0 -1.180297 0.082654 3.841398 7 6 0 -1.130137 0.194948 2.451724 8 1 0 -2.011670 0.523973 1.911634 9 1 0 -2.095697 0.337495 4.368982 10 1 0 -0.106991 -0.453589 5.633535 11 1 0 1.974631 -1.055448 4.411764 12 1 0 2.060691 -0.844292 1.927893 13 6 0 0.736484 1.725223 -0.498935 14 6 0 1.513081 2.475497 0.395111 15 6 0 1.993559 3.732663 0.028964 16 6 0 1.713790 4.248764 -1.238112 17 6 0 0.946706 3.505951 -2.136698 18 6 0 0.454105 2.253102 -1.767611 19 1 0 -0.158230 1.690234 -2.466327 20 1 0 0.726322 3.902177 -3.124410 21 1 0 2.091356 5.227112 -1.523513 22 1 0 2.588454 4.307967 0.733358 23 1 0 1.744644 2.074821 1.377387 24 6 0 -1.568545 -0.009735 -0.670161 25 6 0 -2.025059 -1.208189 -1.232060 26 6 0 -3.335569 -1.323577 -1.699280 27 6 0 -4.202145 -0.232068 -1.621653 28 6 0 -3.754314 0.974353 -1.077304 29 6 0 -2.445472 1.085448 -0.604664 30 1 0 -2.104527 2.032621 -0.193532 31 1 0 -4.423338 1.829738 -1.024944 32 1 0 -5.220751 -0.316660 -1.991420 33 1 0 -3.676901 -2.260942 -2.131190 34 1 0 -1.333877 -2.044679 -1.313661 35 6 0 1.351783 -1.084649 -0.619342 36 1 0 1.291501 -2.111416 -0.269524 37 1 0 1.785597 -0.918964 -1.600509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.841505 0.000000 3 C 2.787034 1.404212 0.000000 4 C 4.102805 2.429795 1.395494 0.000000 5 C 4.647676 2.807645 2.419167 1.395850 0.000000 6 C 4.153505 2.428080 2.790369 2.415424 1.396215 7 C 2.862536 1.403159 2.419273 2.791889 2.420038 8 H 3.019747 2.162695 3.406900 3.876609 3.398371 9 H 5.013648 3.409921 3.877206 3.401785 2.157143 10 H 5.734501 3.894627 3.404685 2.157351 1.086983 11 H 4.938369 3.411892 2.152283 1.086901 2.157157 12 H 2.860315 2.146514 1.085954 2.165597 3.409695 13 C 1.835476 3.001755 3.788650 5.006675 5.523433 14 C 2.819886 3.287704 3.714989 4.721739 5.274639 15 C 4.121017 4.660345 5.029453 5.929427 6.439363 16 C 4.637730 5.562468 6.118407 7.135057 7.612661 17 C 4.118025 5.403421 6.167171 7.330950 7.792585 18 C 2.814319 4.273990 5.152314 6.393562 6.858834 19 H 2.941704 4.602344 5.597466 6.884930 7.312525 20 H 4.965229 6.367945 7.187594 8.377578 8.816917 21 H 5.724205 6.607876 7.113733 8.071333 8.532667 22 H 4.970242 5.218741 5.383596 6.090293 6.590697 23 H 2.947272 2.812022 2.933380 3.781564 4.392166 24 C 1.874624 2.914559 4.204529 5.310054 5.445273 25 C 2.799866 3.789355 4.929108 6.003416 6.164721 26 C 4.124094 4.976838 6.181085 7.146616 7.119820 27 C 4.681109 5.425457 6.758645 7.648051 7.432710 28 C 4.197700 4.864944 6.261770 7.130677 6.862144 29 C 2.908546 3.639253 5.027755 5.981257 5.861272 30 H 3.068173 3.618756 4.962455 5.851772 5.693790 31 H 5.062824 5.614891 7.018432 7.802361 7.410067 32 H 5.767748 6.463736 7.794748 8.629269 8.330648 33 H 4.953054 5.785769 6.888778 7.827096 7.829764 34 H 2.860099 3.869398 4.767545 5.880557 6.231622 35 C 1.681360 2.873684 3.142121 4.508286 5.408995 36 H 2.398989 3.094457 3.146019 4.373480 5.303708 37 H 2.388371 3.862065 4.138224 5.512803 6.447575 6 7 8 9 10 6 C 0.000000 7 C 1.395106 0.000000 8 H 2.147076 1.084922 0.000000 9 H 1.086851 2.151395 2.465845 0.000000 10 H 2.156686 3.404607 4.293713 2.485932 0.000000 11 H 3.402082 3.878766 4.963448 4.302289 2.487591 12 H 3.876175 3.396439 4.296107 4.962972 4.310832 13 C 5.021014 3.812139 3.847882 5.800315 6.562459 14 C 4.985668 4.051810 4.304899 5.778060 6.216532 15 C 6.158781 5.304967 5.466443 6.861846 7.303987 16 C 7.178694 6.175455 6.137917 7.826220 8.523315 17 C 7.209767 6.027407 5.833796 7.849790 8.784347 18 C 6.232424 4.954655 4.754658 6.915838 7.900504 19 H 6.589107 5.231416 4.895094 7.232228 8.378924 20 H 8.169850 6.948616 6.653616 8.764797 9.816757 21 H 8.121050 7.176574 7.124225 8.727043 9.398214 22 H 6.458844 5.804966 6.071909 7.136083 7.345037 23 H 4.312234 3.598957 4.098834 5.168768 5.285471 24 C 4.529177 3.159156 2.673363 5.078525 6.486118 25 C 5.302818 4.042270 3.589342 5.810834 7.168319 26 C 6.109157 4.939705 4.266714 6.412507 8.059204 27 C 6.251044 5.119764 4.225387 6.375675 8.334093 28 C 5.622661 4.466298 3.489040 5.728754 7.770285 29 C 4.730089 3.444504 2.614421 5.041719 6.837562 30 H 4.575723 3.365094 2.591596 4.867244 6.642748 31 H 6.103353 5.060132 4.018042 6.061282 8.257105 32 H 7.106792 6.061056 5.122373 7.116783 9.182006 33 H 6.884569 5.789690 5.183934 7.176650 8.735087 34 H 5.578868 4.385837 4.178505 6.208667 7.231898 35 C 5.260440 4.150752 4.506253 6.228241 6.451723 36 H 5.274790 4.311477 4.755382 6.243877 6.288901 37 H 6.278067 5.114968 5.369959 7.230350 7.491987 11 12 13 14 15 11 H 0.000000 12 H 2.494315 0.000000 13 C 5.777552 3.774312 0.000000 14 C 5.367877 3.697336 1.401903 0.000000 15 C 6.491171 4.955699 2.426671 1.394772 0.000000 16 C 7.753954 6.006925 2.805311 2.419128 1.396465 17 C 8.046449 6.056936 2.428467 2.791536 2.416070 18 C 7.172390 5.082491 1.402830 2.418317 2.790467 19 H 7.706880 5.536840 2.161566 3.405546 3.876621 20 H 9.106604 7.059410 3.410623 3.878329 3.402704 21 H 8.643593 6.983917 3.892129 3.403955 2.157111 22 H 6.532508 5.315187 3.408652 2.151461 1.086759 23 H 4.365653 2.987333 2.158516 1.085831 2.151428 24 C 6.282800 4.540675 2.890079 4.099708 5.213723 25 C 6.919075 5.177942 4.094936 5.360565 6.492418 26 C 8.100307 6.519641 5.226627 6.506062 7.546655 27 C 8.673675 7.224764 5.429691 6.637926 7.538593 28 C 8.189674 6.793597 4.589725 5.671586 6.470714 29 C 7.020349 5.517540 3.247358 4.312995 5.207133 30 H 6.883636 5.488726 2.873866 3.691846 4.442291 31 H 8.877844 7.610014 5.187617 6.137966 6.775575 32 H 9.660233 8.286061 6.471896 7.670473 8.516175 33 H 8.729449 7.169590 6.166987 7.466723 8.528991 34 H 6.686201 4.844759 4.377480 5.608659 6.800894 35 C 5.069597 2.654944 2.878971 3.705370 4.902925 36 H 4.847286 2.650641 3.883359 4.640108 5.893661 37 H 6.016792 3.539898 3.050546 3.947040 4.933160 16 17 18 19 20 16 C 0.000000 17 C 1.395581 0.000000 18 C 2.418645 1.395891 0.000000 19 H 3.399860 2.150899 1.086268 0.000000 20 H 2.157159 1.086802 2.152778 2.471477 0.000000 21 H 1.086819 2.156065 3.403662 4.296399 2.486291 22 H 2.157600 3.402322 3.877212 4.963344 4.302857 23 H 3.401149 3.877322 3.404157 4.306155 4.964110 24 C 5.406580 4.564786 3.227373 2.846945 5.156821 25 C 6.614935 5.645606 4.291107 3.661874 6.104664 26 C 7.533903 6.469433 5.211423 4.445998 6.770411 27 C 7.431235 6.383473 5.279966 4.556531 6.606062 28 C 6.375562 5.443427 4.452248 3.920930 5.730523 29 C 5.263771 4.439914 3.335177 3.010487 4.933899 30 H 4.536737 3.905972 3.012130 3.011793 4.483189 31 H 6.600111 5.734375 4.951791 4.504242 5.934792 32 H 8.336572 7.257478 6.233599 5.466468 7.379019 33 H 8.499024 7.391537 6.129762 5.301429 7.639299 34 H 6.992954 6.057057 4.676950 4.081710 6.548918 35 C 5.381377 4.851810 3.642105 3.659435 5.615603 36 H 6.447355 5.929590 4.689831 4.623873 6.680801 37 H 5.180916 4.535538 3.444241 3.366900 5.166017 21 22 23 24 25 21 H 0.000000 22 H 2.487047 0.000000 23 H 4.297949 2.472596 0.000000 24 C 6.445747 6.155734 4.417584 0.000000 25 C 7.644797 7.454888 5.638974 1.400152 0.000000 26 C 8.508463 8.527958 6.842774 2.430564 1.396082 27 C 8.331893 8.501190 7.048424 2.809024 2.417498 28 C 7.242715 7.390682 6.121689 2.431414 2.788863 29 C 6.211318 6.124977 4.739669 1.404534 2.414776 30 H 5.438663 5.297206 4.157605 2.164641 3.404072 31 H 7.364235 7.641890 6.623841 3.414583 3.876034 32 H 9.187995 9.476037 8.098442 3.895964 3.403513 33 H 9.471696 9.518974 7.778309 3.412873 2.155297 34 H 8.040846 7.741516 5.804249 2.147128 1.088167 35 C 6.418943 5.695565 3.758126 3.112288 3.434202 36 H 7.487740 6.625431 4.521309 3.571756 3.569575 37 H 6.154158 5.780339 4.222829 3.597571 3.839337 26 27 28 29 30 26 C 0.000000 27 C 1.395841 0.000000 28 C 2.417164 1.397255 0.000000 29 C 2.791748 2.419921 1.395993 0.000000 30 H 3.879022 3.401228 2.150065 1.087387 0.000000 31 H 3.403141 2.157784 1.087207 2.154659 2.471699 32 H 2.157114 1.086941 2.157026 3.404581 4.296787 33 H 1.087063 2.156812 3.403498 3.878792 4.966041 34 H 2.162282 3.406961 3.876717 3.396471 4.298019 35 C 4.816079 5.707682 5.524621 4.373635 4.673838 36 H 4.906595 5.961573 5.969483 4.929222 5.358341 37 H 5.138075 6.027050 5.877840 4.786578 5.081781 31 32 33 34 35 31 H 0.000000 32 H 2.485351 0.000000 33 H 4.302861 2.486612 0.000000 34 H 4.963793 4.307343 2.490961 0.000000 35 C 6.481527 6.758003 5.381172 2.935388 0.000000 36 H 6.983033 6.971048 5.307841 2.826178 1.086396 37 H 6.814508 7.043046 5.649904 3.328759 1.085512 36 37 36 H 0.000000 37 H 1.854076 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.068455 0.045237 0.953601 2 6 0 -1.667614 -0.457175 0.191098 3 6 0 -2.851034 -0.047716 0.826450 4 6 0 -4.094306 -0.380969 0.287357 5 6 0 -4.170681 -1.119265 -0.894795 6 6 0 -2.998787 -1.531421 -1.532140 7 6 0 -1.754174 -1.206609 -0.991996 8 1 0 -0.852272 -1.550876 -1.487080 9 1 0 -3.052202 -2.113796 -2.448236 10 1 0 -5.139043 -1.376617 -1.316193 11 1 0 -5.002987 -0.063732 0.792346 12 1 0 -2.774619 0.521125 1.748338 13 6 0 0.490590 1.629016 0.213274 14 6 0 -0.441131 2.558050 -0.270590 15 6 0 -0.018394 3.800192 -0.743629 16 6 0 1.337873 4.132440 -0.727336 17 6 0 2.271599 3.216020 -0.241563 18 6 0 1.851975 1.967412 0.220397 19 1 0 2.587578 1.252973 0.578788 20 1 0 3.328360 3.469293 -0.225803 21 1 0 1.665832 5.101839 -1.093236 22 1 0 -0.749398 4.509236 -1.123015 23 1 0 -1.498440 2.310846 -0.274637 24 6 0 1.154524 -1.183635 0.240570 25 6 0 1.563009 -2.226644 1.080629 26 6 0 2.467567 -3.191079 0.632649 27 6 0 2.985689 -3.113495 -0.661144 28 6 0 2.598061 -2.068862 -1.504237 29 6 0 1.688353 -1.109329 -1.056435 30 1 0 1.402681 -0.294481 -1.717361 31 1 0 3.007696 -1.999372 -2.508921 32 1 0 3.695818 -3.858714 -1.010154 33 1 0 2.774137 -3.996509 1.295222 34 1 0 1.175029 -2.262877 2.096634 35 6 0 -0.280154 0.234024 2.610862 36 1 0 -0.800999 -0.545048 3.160429 37 1 0 0.461856 0.812424 3.152352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3313471 0.3180940 0.2015674 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.7455454979 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.76D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999532 0.001169 -0.000146 -0.030567 Ang= 3.51 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.55050464 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0080 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 15 -0.000614946 -0.000268655 0.000267764 2 6 0.000031531 -0.000055629 -0.000071733 3 6 -0.000020922 -0.000025831 0.000045336 4 6 0.000030274 -0.000014438 -0.000063316 5 6 -0.000018876 -0.000015563 0.000010344 6 6 -0.000003053 0.000018807 0.000072200 7 6 -0.000039966 0.000038593 -0.000076433 8 1 0.000111307 -0.000007165 0.000086950 9 1 -0.000005377 -0.000002992 -0.000000268 10 1 0.000000426 0.000005838 0.000004028 11 1 0.000004638 0.000010468 0.000004459 12 1 0.000023176 0.000051809 0.000002516 13 6 0.000345945 -0.000180123 -0.000326523 14 6 0.000013228 -0.000107957 0.000014386 15 6 -0.000008440 0.000052181 0.000072895 16 6 -0.000020145 0.000021396 -0.000022466 17 6 -0.000017505 0.000028559 0.000009916 18 6 -0.000190217 0.000206297 -0.000088613 19 1 0.000270514 0.000025336 -0.000021410 20 1 0.000028635 -0.000002767 -0.000008383 21 1 0.000030583 0.000004734 0.000012917 22 1 0.000002591 0.000021335 -0.000027174 23 1 -0.000058788 -0.000016162 0.000037422 24 6 0.000359672 0.000206608 0.000006735 25 6 -0.000102606 -0.000002659 0.000015467 26 6 0.000061676 -0.000075016 -0.000031492 27 6 -0.000031473 0.000080416 0.000016486 28 6 -0.000091364 -0.000077107 -0.000000773 29 6 -0.000116923 0.000068529 0.000151777 30 1 -0.000084697 -0.000151691 -0.000076001 31 1 0.000009881 0.000009341 -0.000003112 32 1 0.000002902 -0.000012856 -0.000012768 33 1 -0.000015070 0.000004388 0.000005307 34 1 -0.000013572 0.000002795 -0.000029056 35 6 0.000206425 0.000027655 -0.000039452 36 1 0.000017512 0.000094888 0.000110171 37 1 -0.000096974 0.000036641 -0.000048101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614946 RMS 0.000112421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000631920 RMS 0.000099162 Search for a local minimum. Step number 35 out of a maximum of 208 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 20 28 29 30 31 32 33 34 35 DE= -1.72D-05 DEPred=-4.97D-05 R= 3.45D-01 Trust test= 3.45D-01 RLast= 3.24D-01 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 1 0 1 -1 0 -1 0 1 -1 1 -1 0 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00110 0.00180 0.00560 0.00924 0.01430 Eigenvalues --- 0.01493 0.01594 0.01716 0.01748 0.01755 Eigenvalues --- 0.01760 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01767 0.01769 Eigenvalues --- 0.01771 0.01788 0.01795 0.01802 0.01807 Eigenvalues --- 0.01883 0.01919 0.01937 0.01986 0.02178 Eigenvalues --- 0.02320 0.02583 0.06728 0.08021 0.09568 Eigenvalues --- 0.13018 0.15291 0.15306 0.15808 0.15983 Eigenvalues --- 0.15993 0.15997 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16012 0.16037 0.16042 0.16079 Eigenvalues --- 0.16093 0.16158 0.16632 0.18688 0.21078 Eigenvalues --- 0.21955 0.21987 0.22002 0.22017 0.22026 Eigenvalues --- 0.22146 0.23129 0.23371 0.23547 0.23943 Eigenvalues --- 0.24054 0.24631 0.26251 0.32104 0.34672 Eigenvalues --- 0.34798 0.34807 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.34821 Eigenvalues --- 0.34839 0.34863 0.34958 0.35074 0.35653 Eigenvalues --- 0.37137 0.38293 0.38385 0.38421 0.38762 Eigenvalues --- 0.39926 0.40186 0.41623 0.41722 0.41767 Eigenvalues --- 0.41785 0.41816 0.41883 0.41964 0.42029 Eigenvalues --- 0.42258 0.42675 0.46270 0.47810 0.50529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.58289827D-05. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.26274 2.94774 -2.00000 -0.43516 0.12948 RFO-DIIS coefs: 0.10127 -0.06525 0.05920 0.00000 Iteration 1 RMS(Cart)= 0.02718821 RMS(Int)= 0.00030773 Iteration 2 RMS(Cart)= 0.00052150 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47994 0.00000 -0.00003 -0.00038 -0.00041 3.47953 R2 3.46855 0.00024 -0.00005 0.00031 0.00026 3.46881 R3 3.54253 0.00001 0.00080 -0.00103 -0.00023 3.54229 R4 3.17731 -0.00003 0.00002 0.00016 0.00018 3.17749 R5 2.65358 0.00002 -0.00007 0.00012 0.00005 2.65363 R6 2.65159 0.00000 0.00007 -0.00009 -0.00003 2.65156 R7 2.63710 -0.00004 -0.00019 0.00002 -0.00017 2.63693 R8 2.05216 0.00001 0.00001 -0.00002 -0.00002 2.05214 R9 2.63777 0.00002 0.00001 0.00010 0.00011 2.63788 R10 2.05395 0.00000 0.00001 -0.00001 -0.00001 2.05394 R11 2.63846 -0.00001 -0.00002 -0.00004 -0.00006 2.63840 R12 2.05410 0.00000 -0.00001 0.00001 0.00000 2.05410 R13 2.63637 0.00007 0.00016 -0.00001 0.00016 2.63652 R14 2.05385 0.00000 0.00000 -0.00000 -0.00000 2.05385 R15 2.05020 -0.00014 -0.00004 -0.00009 -0.00013 2.05007 R16 2.64921 0.00001 -0.00032 0.00018 -0.00014 2.64908 R17 2.65096 0.00020 0.00011 0.00030 0.00041 2.65138 R18 2.63574 0.00005 0.00021 0.00016 0.00037 2.63610 R19 2.05192 0.00003 0.00027 -0.00028 -0.00001 2.05192 R20 2.63894 -0.00001 -0.00024 -0.00005 -0.00029 2.63864 R21 2.05368 -0.00000 0.00003 -0.00002 0.00001 2.05368 R22 2.63727 0.00001 0.00033 -0.00007 0.00026 2.63753 R23 2.05379 0.00001 -0.00004 0.00004 -0.00000 2.05379 R24 2.63785 0.00006 -0.00025 -0.00004 -0.00030 2.63755 R25 2.05376 0.00000 0.00001 -0.00000 0.00000 2.05376 R26 2.05275 -0.00015 -0.00027 0.00022 -0.00005 2.05269 R27 2.64590 0.00011 0.00017 0.00008 0.00025 2.64615 R28 2.65418 0.00012 -0.00005 -0.00006 -0.00011 2.65408 R29 2.63821 -0.00001 -0.00011 -0.00004 -0.00015 2.63806 R30 2.05634 -0.00001 -0.00006 0.00003 -0.00002 2.05632 R31 2.63776 0.00001 0.00006 0.00008 0.00014 2.63790 R32 2.05425 -0.00000 0.00000 -0.00000 -0.00000 2.05425 R33 2.64043 -0.00006 -0.00016 -0.00002 -0.00018 2.64025 R34 2.05402 0.00000 -0.00001 0.00001 0.00000 2.05402 R35 2.63804 0.00008 0.00019 -0.00003 0.00015 2.63820 R36 2.05452 0.00000 0.00000 -0.00000 -0.00000 2.05452 R37 2.05486 -0.00019 -0.00023 0.00002 -0.00021 2.05466 R38 2.05299 -0.00005 -0.00011 -0.00003 -0.00014 2.05286 R39 2.05132 0.00001 -0.00024 0.00016 -0.00008 2.05124 A1 1.91017 -0.00001 -0.00012 0.00014 0.00002 1.91020 A2 1.80307 -0.00002 0.00013 0.00065 0.00078 1.80385 A3 1.90649 0.00001 -0.00029 0.00017 -0.00012 1.90637 A4 1.78597 0.00031 0.00097 -0.00081 0.00016 1.78613 A5 1.91668 -0.00031 -0.00041 -0.00074 -0.00114 1.91554 A6 2.13017 0.00004 -0.00022 0.00060 0.00038 2.13055 A7 2.05438 -0.00013 -0.00028 -0.00010 -0.00037 2.05400 A8 2.15126 0.00017 0.00025 0.00008 0.00033 2.15159 A9 2.07745 -0.00005 0.00002 0.00003 0.00004 2.07749 A10 2.10181 0.00004 0.00001 -0.00005 -0.00003 2.10178 A11 2.06865 -0.00002 -0.00010 0.00004 -0.00005 2.06860 A12 2.11265 -0.00002 0.00009 0.00000 0.00009 2.11274 A13 2.09697 0.00000 0.00006 -0.00002 0.00003 2.09700 A14 2.08938 0.00000 -0.00001 0.00001 0.00000 2.08938 A15 2.09684 -0.00000 -0.00004 0.00001 -0.00004 2.09680 A16 2.09071 -0.00001 0.00002 0.00002 0.00004 2.09075 A17 2.09705 0.00001 -0.00007 0.00004 -0.00002 2.09703 A18 2.09542 0.00000 0.00005 -0.00006 -0.00001 2.09540 A19 2.09825 -0.00001 -0.00008 -0.00000 -0.00008 2.09817 A20 2.09635 0.00001 0.00007 0.00002 0.00009 2.09644 A21 2.08857 0.00000 0.00000 -0.00002 -0.00002 2.08855 A22 2.10115 0.00001 -0.00003 0.00002 -0.00001 2.10114 A23 2.09782 0.00001 0.00004 -0.00003 0.00001 2.09783 A24 2.08412 -0.00003 -0.00001 0.00000 -0.00000 2.08411 A25 2.10436 -0.00053 0.00032 0.00122 0.00153 2.10590 A26 2.09633 0.00063 0.00039 -0.00123 -0.00085 2.09548 A27 2.07930 -0.00010 -0.00022 0.00000 -0.00022 2.07908 A28 2.10110 0.00009 0.00017 -0.00009 0.00009 2.10119 A29 2.09159 -0.00008 0.00034 -0.00019 0.00015 2.09174 A30 2.09049 -0.00001 -0.00051 0.00028 -0.00023 2.09025 A31 2.09704 -0.00001 0.00008 -0.00000 0.00008 2.09712 A32 2.08929 0.00004 -0.00032 0.00030 -0.00003 2.08926 A33 2.09685 -0.00003 0.00024 -0.00030 -0.00006 2.09680 A34 2.09166 -0.00000 -0.00028 0.00011 -0.00017 2.09149 A35 2.09597 -0.00002 0.00027 -0.00020 0.00007 2.09604 A36 2.09556 0.00003 0.00001 0.00009 0.00010 2.09565 A37 2.09606 0.00003 0.00013 0.00003 0.00015 2.09621 A38 2.09738 -0.00003 -0.00005 -0.00005 -0.00010 2.09728 A39 2.08974 -0.00001 -0.00007 0.00002 -0.00005 2.08968 A40 2.10113 -0.00001 0.00010 -0.00005 0.00005 2.10119 A41 2.09463 0.00006 0.00008 0.00019 0.00027 2.09489 A42 2.08739 -0.00005 -0.00017 -0.00013 -0.00030 2.08709 A43 2.03806 -0.00018 -0.00084 0.00093 0.00010 2.03816 A44 2.17064 0.00036 0.00104 -0.00094 0.00011 2.17075 A45 2.07438 -0.00018 -0.00023 0.00002 -0.00021 2.07417 A46 2.10727 0.00012 0.00011 0.00003 0.00014 2.10741 A47 2.07256 -0.00004 0.00012 0.00003 0.00015 2.07271 A48 2.10321 -0.00008 -0.00023 -0.00006 -0.00029 2.10292 A49 2.09385 0.00000 0.00009 -0.00009 0.00000 2.09385 A50 2.09323 0.00001 -0.00008 0.00015 0.00006 2.09329 A51 2.09607 -0.00002 -0.00000 -0.00006 -0.00006 2.09601 A52 2.09192 -0.00003 -0.00013 0.00006 -0.00008 2.09185 A53 2.09673 -0.00000 0.00006 -0.00013 -0.00007 2.09666 A54 2.09450 0.00003 0.00007 0.00007 0.00014 2.09464 A55 2.09568 0.00003 0.00007 -0.00000 0.00007 2.09575 A56 2.09538 -0.00001 0.00004 0.00007 0.00010 2.09548 A57 2.09212 -0.00003 -0.00011 -0.00006 -0.00017 2.09195 A58 2.10312 0.00005 0.00010 -0.00001 0.00008 2.10320 A59 2.09563 0.00000 0.00024 -0.00021 0.00004 2.09567 A60 2.08438 -0.00006 -0.00034 0.00021 -0.00012 2.08426 A61 2.06969 -0.00004 -0.00063 0.00024 -0.00037 2.06933 A62 2.05494 -0.00009 0.00145 -0.00098 0.00049 2.05542 A63 2.04595 0.00011 -0.00026 0.00089 0.00065 2.04660 D1 -1.61009 0.00025 0.00500 -0.00012 0.00488 -1.60521 D2 1.51624 0.00022 0.00422 0.00039 0.00461 1.52084 D3 2.78059 -0.00009 0.00390 0.00044 0.00434 2.78493 D4 -0.37627 -0.00012 0.00311 0.00095 0.00407 -0.37220 D5 0.48889 -0.00013 0.00426 -0.00083 0.00343 0.49231 D6 -2.66797 -0.00016 0.00347 -0.00032 0.00315 -2.66482 D7 0.50999 -0.00024 -0.04617 0.00015 -0.04602 0.46397 D8 -2.71809 -0.00022 -0.03963 0.00011 -0.03952 -2.75761 D9 2.41395 -0.00012 -0.04563 0.00056 -0.04507 2.36888 D10 -0.81412 -0.00010 -0.03909 0.00052 -0.03857 -0.85270 D11 -1.58275 -0.00005 -0.04549 0.00030 -0.04519 -1.62793 D12 1.47236 -0.00003 -0.03895 0.00026 -0.03869 1.43367 D13 -1.79699 -0.00002 0.00139 0.00007 0.00145 -1.79554 D14 1.36032 -0.00008 0.00270 -0.00110 0.00161 1.36193 D15 2.50185 -0.00011 0.00113 -0.00002 0.00111 2.50295 D16 -0.62402 -0.00017 0.00244 -0.00118 0.00126 -0.62276 D17 0.35315 0.00001 0.00096 0.00130 0.00226 0.35541 D18 -2.77272 -0.00006 0.00227 0.00014 0.00241 -2.77031 D19 0.82902 0.00002 -0.00019 -0.00039 -0.00058 0.82844 D20 -2.81759 0.00001 0.00101 0.00020 0.00120 -2.81639 D21 2.92400 -0.00018 -0.00076 -0.00057 -0.00132 2.92268 D22 -0.72261 -0.00019 0.00044 0.00002 0.00046 -0.72215 D23 -1.27240 0.00000 0.00006 -0.00193 -0.00186 -1.27426 D24 1.36417 0.00000 0.00126 -0.00134 -0.00007 1.36409 D25 3.12602 -0.00001 0.00007 0.00031 0.00038 3.12640 D26 -0.02795 0.00002 0.00078 0.00032 0.00110 -0.02684 D27 -0.00098 0.00002 0.00082 -0.00017 0.00065 -0.00033 D28 3.12824 0.00004 0.00153 -0.00016 0.00137 3.12961 D29 -3.11877 0.00001 -0.00009 -0.00030 -0.00040 -3.11917 D30 0.03826 -0.00000 -0.00056 -0.00012 -0.00068 0.03759 D31 0.00736 -0.00002 -0.00089 0.00021 -0.00068 0.00668 D32 -3.11879 -0.00003 -0.00136 0.00040 -0.00096 -3.11975 D33 -0.00643 -0.00000 -0.00012 0.00002 -0.00010 -0.00653 D34 3.13442 0.00001 0.00024 0.00001 0.00025 3.13467 D35 -3.13534 -0.00003 -0.00084 0.00000 -0.00084 -3.13617 D36 0.00552 -0.00002 -0.00049 -0.00000 -0.00049 0.00503 D37 0.00747 -0.00001 -0.00053 0.00011 -0.00042 0.00705 D38 -3.13875 0.00001 0.00009 -0.00014 -0.00005 -3.13880 D39 -3.13339 -0.00002 -0.00088 0.00011 -0.00077 -3.13416 D40 0.00358 -0.00001 -0.00027 -0.00013 -0.00040 0.00318 D41 -0.00109 0.00001 0.00046 -0.00007 0.00039 -0.00070 D42 3.13242 0.00001 0.00052 -0.00024 0.00028 3.13270 D43 -3.13806 -0.00001 -0.00015 0.00017 0.00002 -3.13804 D44 -0.00456 -0.00000 -0.00010 0.00001 -0.00009 -0.00465 D45 -0.00637 0.00000 0.00026 -0.00009 0.00017 -0.00621 D46 3.11989 0.00002 0.00072 -0.00027 0.00045 3.12034 D47 -3.13991 0.00000 0.00020 0.00008 0.00028 -3.13964 D48 -0.01365 0.00001 0.00067 -0.00011 0.00056 -0.01309 D49 3.06052 0.00008 0.00462 0.00031 0.00494 3.06546 D50 -0.07791 0.00002 0.00402 0.00056 0.00460 -0.07332 D51 0.00458 0.00002 -0.00187 0.00041 -0.00146 0.00312 D52 -3.13385 -0.00004 -0.00247 0.00066 -0.00181 -3.13566 D53 -3.05016 0.00000 -0.00473 -0.00012 -0.00483 -3.05499 D54 0.10067 -0.00011 -0.00769 -0.00021 -0.00787 0.09279 D55 0.00618 -0.00000 0.00176 -0.00010 0.00166 0.00784 D56 -3.12618 -0.00011 -0.00120 -0.00018 -0.00139 -3.12757 D57 -0.01008 -0.00003 0.00100 -0.00043 0.00057 -0.00951 D58 3.13378 -0.00002 0.00105 -0.00039 0.00066 3.13444 D59 3.12835 0.00004 0.00159 -0.00068 0.00092 3.12927 D60 -0.01097 0.00004 0.00165 -0.00065 0.00101 -0.00996 D61 0.00479 0.00001 0.00001 0.00014 0.00015 0.00494 D62 -3.13818 0.00003 0.00042 -0.00018 0.00023 -3.13795 D63 -3.13909 -0.00000 -0.00005 0.00010 0.00005 -3.13903 D64 0.00113 0.00002 0.00036 -0.00022 0.00014 0.00127 D65 0.00595 0.00002 -0.00012 0.00017 0.00005 0.00600 D66 -3.14087 0.00005 0.00042 -0.00036 0.00006 -3.14081 D67 -3.13426 -0.00001 -0.00053 0.00049 -0.00004 -3.13430 D68 0.00211 0.00002 0.00001 -0.00004 -0.00003 0.00208 D69 -0.01148 -0.00002 -0.00078 -0.00019 -0.00096 -0.01244 D70 3.12092 0.00010 0.00217 -0.00010 0.00208 3.12300 D71 3.13532 -0.00005 -0.00131 0.00034 -0.00097 3.13435 D72 -0.01547 0.00007 0.00164 0.00043 0.00206 -0.01340 D73 3.13740 -0.00003 0.00109 -0.00066 0.00043 3.13783 D74 -0.02198 -0.00005 0.00107 -0.00097 0.00010 -0.02189 D75 -0.01901 0.00003 -0.00014 0.00042 0.00029 -0.01872 D76 3.10479 0.00001 -0.00016 0.00011 -0.00005 3.10475 D77 3.13895 0.00004 -0.00061 0.00063 0.00003 3.13898 D78 0.00893 0.00004 -0.00093 0.00091 -0.00002 0.00892 D79 0.01339 -0.00002 0.00074 -0.00056 0.00018 0.01357 D80 -3.11663 -0.00002 0.00042 -0.00028 0.00014 -3.11650 D81 0.01185 -0.00002 -0.00036 -0.00013 -0.00049 0.01135 D82 -3.13925 -0.00001 0.00022 -0.00043 -0.00020 -3.13945 D83 -3.11164 -0.00000 -0.00034 0.00018 -0.00016 -3.11180 D84 0.02045 0.00001 0.00024 -0.00011 0.00013 0.02058 D85 0.00121 -0.00000 0.00026 -0.00003 0.00023 0.00144 D86 3.13358 0.00000 0.00001 0.00009 0.00010 3.13368 D87 -3.13086 -0.00001 -0.00032 0.00026 -0.00006 -3.13093 D88 0.00151 -0.00001 -0.00058 0.00038 -0.00020 0.00131 D89 -0.00675 0.00001 0.00034 -0.00011 0.00024 -0.00652 D90 3.13025 0.00000 -0.00040 0.00024 -0.00016 3.13009 D91 -3.13914 0.00001 0.00059 -0.00022 0.00037 -3.13877 D92 -0.00214 -0.00000 -0.00015 0.00012 -0.00003 -0.00217 D93 -0.00064 -0.00000 -0.00085 0.00041 -0.00045 -0.00109 D94 3.12945 0.00000 -0.00053 0.00013 -0.00040 3.12905 D95 -3.13766 0.00001 -0.00011 0.00006 -0.00005 -3.13770 D96 -0.00756 0.00001 0.00022 -0.00022 -0.00000 -0.00756 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.139965 0.001800 NO RMS Displacement 0.027225 0.001200 NO Predicted change in Energy=-2.146239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.205555 0.017590 -0.075914 2 6 0 0.046677 -0.134871 1.752161 3 6 0 1.167920 -0.582314 2.469445 4 6 0 1.116495 -0.701547 3.858795 5 6 0 -0.050646 -0.368557 4.548329 6 6 0 -1.170187 0.076486 3.842715 7 6 0 -1.124848 0.189712 2.452868 8 1 0 -2.008576 0.517867 1.915987 9 1 0 -2.084320 0.329281 4.373468 10 1 0 -0.089882 -0.458953 5.630837 11 1 0 1.989086 -1.055191 4.401813 12 1 0 2.066566 -0.842016 1.917843 13 6 0 0.737274 1.721781 -0.503103 14 6 0 1.472413 2.491127 0.409480 15 6 0 1.951412 3.749953 0.046371 16 6 0 1.711159 4.248958 -1.235407 17 6 0 0.984757 3.487384 -2.152131 18 6 0 0.493374 2.233169 -1.786669 19 1 0 -0.085712 1.655126 -2.501121 20 1 0 0.795236 3.870219 -3.151460 21 1 0 2.087728 5.228408 -1.518332 22 1 0 2.514388 4.339767 0.764864 23 1 0 1.672800 2.104483 1.404151 24 6 0 -1.572604 -0.007606 -0.668594 25 6 0 -2.034109 -1.205297 -1.228368 26 6 0 -3.345938 -1.317303 -1.692463 27 6 0 -4.209370 -0.223315 -1.613377 28 6 0 -3.756810 0.982098 -1.070953 29 6 0 -2.446327 1.089988 -0.601893 30 1 0 -2.101793 2.036549 -0.192637 31 1 0 -4.423168 1.839497 -1.017537 32 1 0 -5.229074 -0.305385 -1.980677 33 1 0 -3.690993 -2.253996 -2.122866 34 1 0 -1.345701 -2.043942 -1.311149 35 6 0 1.346018 -1.088394 -0.626761 36 1 0 1.285506 -2.114919 -0.276493 37 1 0 1.777942 -0.922750 -1.608723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.841289 0.000000 3 C 2.786554 1.404239 0.000000 4 C 4.102305 2.429720 1.395405 0.000000 5 C 4.647405 2.807604 2.419164 1.395907 0.000000 6 C 4.153527 2.428137 2.790454 2.415473 1.396183 7 C 2.862575 1.403145 2.419315 2.791880 2.420028 8 H 3.019988 2.162631 3.406882 3.876538 3.398303 9 H 5.013749 3.409962 3.877289 3.401869 2.157171 10 H 5.734229 3.894587 3.404656 2.157389 1.086984 11 H 4.937801 3.411832 2.152201 1.086898 2.157183 12 H 2.859606 2.146498 1.085944 2.165563 3.409723 13 C 1.835614 3.001715 3.785545 5.004247 5.523341 14 C 2.821156 3.275879 3.712441 4.713558 5.256194 15 C 4.122317 4.650762 5.025304 5.920094 6.421681 16 C 4.638506 5.560037 6.112465 7.128255 7.607694 17 C 4.117924 5.407792 6.160759 7.327737 7.799776 18 C 2.813950 4.281410 5.147472 6.393130 6.870018 19 H 2.940746 4.616494 5.593233 6.888232 7.334253 20 H 4.964822 6.375467 7.180426 8.375436 8.830033 21 H 5.725012 6.605056 7.107243 8.063569 8.526607 22 H 4.971803 5.204492 5.380098 6.077941 6.562189 23 H 2.949326 2.789282 2.934047 3.769424 4.355692 24 C 1.874502 2.915188 4.205717 5.311315 5.446369 25 C 2.799946 3.789331 4.931016 6.004940 6.164778 26 C 4.124109 4.977290 6.183575 7.149051 7.120854 27 C 4.681174 5.426656 6.761180 7.651026 7.435234 28 C 4.197704 4.866632 6.263766 7.133455 6.865584 29 C 2.908465 3.641005 5.029164 5.983396 5.864420 30 H 3.068171 3.621219 4.963481 5.853943 5.698114 31 H 5.062714 5.616838 7.020290 7.805343 7.414399 32 H 5.767810 6.465037 7.797551 8.632649 8.333548 33 H 4.953100 5.785905 6.891508 7.829579 7.830189 34 H 2.860440 3.868738 4.769438 5.881561 6.230375 35 C 1.681455 2.873458 3.142344 4.508053 5.408363 36 H 2.398774 3.093658 3.146884 4.373418 5.302262 37 H 2.388753 3.861809 4.137569 5.511823 6.446716 6 7 8 9 10 6 C 0.000000 7 C 1.395189 0.000000 8 H 2.147089 1.084851 0.000000 9 H 1.086850 2.151458 2.465869 0.000000 10 H 2.156649 3.404617 4.293679 2.485976 0.000000 11 H 3.402101 3.878757 4.963380 4.302348 2.487590 12 H 3.876255 3.396445 4.296053 4.963052 4.310839 13 C 5.023100 3.814773 3.852415 5.803567 6.562394 14 C 4.959933 4.027122 4.275583 5.747794 6.197283 15 C 6.136038 5.284876 5.442734 6.834610 7.284781 16 C 7.176280 6.174446 6.139117 7.824896 8.517833 17 C 7.226076 6.044094 5.858981 7.872502 8.792213 18 C 6.253694 4.976749 4.786615 6.943816 7.912466 19 H 6.626646 5.269653 4.949910 7.280952 8.402267 20 H 8.195961 6.974334 6.691685 8.800831 9.831272 21 H 8.117705 7.174923 7.124847 8.724720 9.391415 22 H 6.420656 5.772032 6.032347 7.089015 7.313524 23 H 4.259336 3.548660 4.041270 5.107263 5.248155 24 C 4.530002 3.159580 2.673248 5.079147 6.487297 25 C 5.301435 4.040334 3.585654 5.808443 7.168385 26 C 6.108578 4.938431 4.263484 6.410806 8.060359 27 C 6.252635 5.120469 4.224838 6.376794 8.336926 28 C 5.626267 4.469050 3.491939 5.732810 7.774122 29 C 4.733947 3.447950 2.618906 5.046180 6.840977 30 H 4.581899 3.371041 2.600265 4.874873 6.647418 31 H 6.108366 5.064031 4.022750 6.067445 8.262029 32 H 7.108606 6.061856 5.121849 7.118106 9.185316 33 H 6.882860 5.787413 5.179391 7.173359 8.735565 34 H 5.575781 4.382443 4.173330 6.204241 7.230522 35 C 5.259700 4.150042 4.505436 6.227304 6.451010 36 H 5.272623 4.309355 4.752842 6.241151 6.287325 37 H 6.277588 5.114712 5.369980 7.229886 7.491001 11 12 13 14 15 11 H 0.000000 12 H 2.494304 0.000000 13 C 5.773803 3.768428 0.000000 14 C 5.364890 3.706484 1.401832 0.000000 15 C 6.485422 4.960025 2.426837 1.394966 0.000000 16 C 7.745288 5.998943 2.805592 2.419219 1.396311 17 C 8.037278 6.039760 2.428558 2.791448 2.415942 18 C 7.165736 5.065087 1.403049 2.418291 2.790438 19 H 7.700720 5.513189 2.161902 3.405620 3.876582 20 H 9.095981 7.036993 3.410710 3.878241 3.402548 21 H 8.633739 6.975514 3.892409 3.404082 2.157013 22 H 6.527550 5.327361 3.408772 2.151622 1.086763 23 H 4.366870 3.016751 2.158539 1.085827 2.151456 24 C 6.284274 4.541966 2.890277 4.083876 5.200877 25 C 6.921529 5.181327 4.095651 5.351803 6.485664 26 C 8.103788 6.523450 5.227162 6.491442 7.534092 27 C 8.677291 7.227701 5.430045 6.613834 7.516439 28 C 8.192498 6.794998 4.589812 5.640357 6.441524 29 C 7.022232 5.517962 3.247189 4.282825 5.180325 30 H 6.884992 5.487757 2.873286 3.652963 4.406966 31 H 8.880628 7.610756 5.187356 6.100728 6.739215 32 H 9.664378 8.289317 6.472243 7.644819 8.492000 33 H 8.733376 7.174294 6.167656 7.455852 8.519961 34 H 6.688525 4.849183 4.378629 5.609740 6.803164 35 C 5.069634 2.656106 2.878010 3.728638 4.922318 36 H 4.848153 2.654325 3.882289 4.660595 5.911378 37 H 6.015701 3.539278 3.049414 3.977568 4.960200 16 17 18 19 20 16 C 0.000000 17 C 1.395721 0.000000 18 C 2.418738 1.395734 0.000000 19 H 3.399815 2.150550 1.086239 0.000000 20 H 2.157224 1.086803 2.152604 2.470961 0.000000 21 H 1.086818 2.156249 3.403737 4.296284 2.486427 22 H 2.157431 3.402232 3.877186 4.963312 4.302737 23 H 3.401104 3.877236 3.404253 4.306441 4.964024 24 C 5.405804 4.577765 3.246449 2.886811 5.177723 25 C 6.616342 5.655806 4.303826 3.687570 6.120812 26 C 7.534347 6.484692 5.230205 4.485347 6.796203 27 C 7.429451 6.406129 5.308497 4.617487 6.645961 28 C 6.371664 5.470636 4.487927 3.996913 5.778483 29 C 5.259764 4.463528 3.369332 3.082037 4.973701 30 H 4.529980 3.933361 3.051965 3.088554 4.528769 31 H 6.594159 5.766150 4.991886 4.587869 5.992428 32 H 8.334524 7.281908 6.263250 5.528891 7.422850 33 H 8.500543 7.404521 6.144640 5.331263 7.660957 34 H 6.996479 6.060846 4.679957 4.084937 6.553446 35 C 5.384339 4.836839 3.620107 3.618008 5.591540 36 H 6.449777 5.915595 4.670543 4.587204 6.657903 37 H 5.185594 4.513725 3.411980 3.303789 5.130136 21 22 23 24 25 21 H 0.000000 22 H 2.486906 0.000000 23 H 4.297904 2.472540 0.000000 24 C 6.444837 6.136608 4.392021 0.000000 25 C 7.646318 7.443758 5.623698 1.400284 0.000000 26 C 8.508900 8.507897 6.818018 2.430705 1.396003 27 C 8.329691 8.466798 7.008855 2.809213 2.417494 28 C 7.238088 7.346570 6.071784 2.431494 2.788759 29 C 6.206773 6.085867 4.692613 1.404476 2.414690 30 H 5.431161 5.246975 4.099012 2.164520 3.403952 31 H 7.357124 7.586698 6.564725 3.414566 3.875928 32 H 9.185435 9.438041 8.056078 3.896152 3.403470 33 H 9.473407 9.503865 7.759283 3.413026 2.155263 34 H 8.044777 7.743504 5.804622 2.147330 1.088156 35 C 6.422384 5.724215 3.798138 3.112589 3.435238 36 H 7.490672 6.652634 4.558279 3.572576 3.571179 37 H 6.159617 5.819824 4.272306 3.598262 3.841384 26 27 28 29 30 26 C 0.000000 27 C 1.395914 0.000000 28 C 2.417092 1.397160 0.000000 29 C 2.791719 2.419956 1.396074 0.000000 30 H 3.878879 3.401084 2.149974 1.087277 0.000000 31 H 3.403135 2.157760 1.087207 2.154628 2.471451 32 H 2.157138 1.086941 2.157028 3.404672 4.296700 33 H 1.087062 2.156840 3.403404 3.878761 4.965896 34 H 2.162025 3.406849 3.876604 3.396460 4.298041 35 C 4.816905 5.708249 5.524772 4.373540 4.673450 36 H 4.908303 5.963143 5.970563 4.929897 5.358685 37 H 5.139731 6.028029 5.878020 4.786363 5.080856 31 32 33 34 35 31 H 0.000000 32 H 2.485485 0.000000 33 H 4.302850 2.486564 0.000000 34 H 4.963678 4.307137 2.490662 0.000000 35 C 6.481416 6.758552 5.382234 2.937144 0.000000 36 H 6.983946 6.972690 5.309800 2.828215 1.086325 37 H 6.814196 7.043987 5.652062 3.332082 1.085470 36 37 36 H 0.000000 37 H 1.854345 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.064723 0.043392 0.954986 2 6 0 -1.671304 -0.440495 0.196637 3 6 0 -2.848037 -0.015497 0.834260 4 6 0 -4.096555 -0.334454 0.298886 5 6 0 -4.184956 -1.073724 -0.881886 6 6 0 -3.019858 -1.500756 -1.521822 7 6 0 -1.769947 -1.190177 -0.985338 8 1 0 -0.873594 -1.545492 -1.482534 9 1 0 -3.082648 -2.083711 -2.436952 10 1 0 -5.157474 -1.319971 -1.300345 11 1 0 -5.000021 -0.005081 0.805452 12 1 0 -2.762266 0.554528 1.754579 13 6 0 0.507979 1.623627 0.217185 14 6 0 -0.411424 2.540469 -0.311239 15 6 0 0.020836 3.778129 -0.787977 16 6 0 1.374024 4.117824 -0.731653 17 6 0 2.295563 3.213154 -0.202147 18 6 0 1.867048 1.969085 0.263408 19 1 0 2.593850 1.264730 0.657815 20 1 0 3.349974 3.472262 -0.155034 21 1 0 1.709216 5.083717 -1.100258 22 1 0 -0.700628 4.477821 -1.201467 23 1 0 -1.466750 2.287518 -0.347604 24 6 0 1.144086 -1.195721 0.235862 25 6 0 1.543383 -2.245722 1.071838 26 6 0 2.437431 -3.217724 0.619382 27 6 0 2.953981 -3.141467 -0.675198 28 6 0 2.575419 -2.090418 -1.514270 29 6 0 1.676499 -1.122851 -1.061743 30 1 0 1.398311 -0.303056 -1.719558 31 1 0 2.983920 -2.021791 -2.519475 32 1 0 3.655949 -3.892762 -1.027670 33 1 0 2.736998 -4.028299 1.278876 34 1 0 1.156964 -2.281447 2.088444 35 6 0 -0.269591 0.231786 2.613246 36 1 0 -0.797693 -0.542413 3.162633 37 1 0 0.479268 0.802165 3.153731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3313361 0.3178773 0.2017143 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.6599661120 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.76D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999989 -0.000060 -0.000555 0.004722 Ang= -0.54 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1075.55052273 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0080 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 15 -0.000300119 -0.000158403 0.000106592 2 6 0.000000063 0.000000426 -0.000069059 3 6 0.000011360 -0.000013152 0.000008589 4 6 0.000020078 -0.000005914 -0.000006214 5 6 -0.000007142 -0.000011753 0.000008335 6 6 -0.000009924 -0.000000459 0.000018834 7 6 -0.000024233 0.000013272 -0.000037703 8 1 0.000056172 0.000000093 0.000034508 9 1 -0.000000294 -0.000000010 0.000001195 10 1 0.000002048 0.000005062 0.000003672 11 1 0.000001346 0.000002128 0.000002797 12 1 0.000009793 0.000020455 0.000002437 13 6 0.000142885 -0.000027011 0.000013621 14 6 0.000020026 -0.000023273 0.000021952 15 6 0.000007509 0.000024586 0.000032962 16 6 -0.000011616 0.000007417 -0.000013159 17 6 -0.000006292 0.000000001 -0.000010874 18 6 -0.000108341 0.000019359 -0.000032320 19 1 0.000023073 -0.000004064 -0.000007923 20 1 0.000010610 0.000001357 -0.000002273 21 1 0.000011818 0.000005289 0.000008474 22 1 -0.000000264 0.000015534 -0.000014202 23 1 -0.000033307 -0.000003371 -0.000007151 24 6 0.000217477 0.000073218 -0.000061506 25 6 -0.000053941 0.000006700 0.000017559 26 6 0.000003459 -0.000040913 -0.000018461 27 6 -0.000008240 0.000015408 0.000001777 28 6 -0.000009791 -0.000009736 0.000013422 29 6 -0.000008694 0.000076277 0.000040649 30 1 -0.000006696 -0.000057117 -0.000042673 31 1 0.000003665 0.000004067 -0.000004111 32 1 -0.000000548 -0.000005314 -0.000006105 33 1 -0.000007048 0.000001402 -0.000000819 34 1 0.000009363 -0.000000600 -0.000015777 35 6 0.000103723 0.000016705 0.000022872 36 1 0.000019395 0.000033758 0.000047682 37 1 -0.000077372 0.000018576 -0.000057599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300119 RMS 0.000050343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108170 RMS 0.000023772 Search for a local minimum. Step number 36 out of a maximum of 208 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 20 27 28 29 30 31 32 33 34 35 36 DE= -1.81D-05 DEPred=-2.15D-05 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 6.0000D-01 3.1518D-01 Trust test= 8.43D-01 RLast= 1.05D-01 DXMaxT set to 3.57D-01 ITU= 1 0 1 1 1 1 0 1 -1 0 -1 0 1 -1 1 -1 0 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00124 0.00220 0.00571 0.00906 0.01431 Eigenvalues --- 0.01480 0.01582 0.01706 0.01747 0.01760 Eigenvalues --- 0.01760 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01768 0.01769 Eigenvalues --- 0.01772 0.01788 0.01792 0.01801 0.01828 Eigenvalues --- 0.01877 0.01920 0.01968 0.01987 0.02185 Eigenvalues --- 0.02331 0.02564 0.06820 0.07786 0.09559 Eigenvalues --- 0.13510 0.15137 0.15371 0.15816 0.15983 Eigenvalues --- 0.15993 0.15997 0.16000 0.16000 0.16002 Eigenvalues --- 0.16008 0.16011 0.16036 0.16040 0.16088 Eigenvalues --- 0.16092 0.16166 0.16476 0.18731 0.21484 Eigenvalues --- 0.21972 0.22000 0.22008 0.22030 0.22046 Eigenvalues --- 0.22268 0.23130 0.23481 0.23801 0.23921 Eigenvalues --- 0.24170 0.24490 0.26701 0.32273 0.34671 Eigenvalues --- 0.34798 0.34803 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34819 Eigenvalues --- 0.34833 0.34864 0.34966 0.35070 0.35662 Eigenvalues --- 0.37305 0.38300 0.38401 0.38431 0.38824 Eigenvalues --- 0.40075 0.40248 0.41630 0.41722 0.41768 Eigenvalues --- 0.41784 0.41817 0.41884 0.41960 0.42024 Eigenvalues --- 0.42244 0.42731 0.46030 0.48157 0.50697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.23372642D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86074 0.02748 1.40413 -1.90601 0.37113 RFO-DIIS coefs: 0.29014 -0.01893 -0.01505 -0.01364 0.00000 Iteration 1 RMS(Cart)= 0.00270004 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47953 -0.00004 -0.00013 -0.00024 -0.00037 3.47916 R2 3.46881 0.00003 -0.00012 0.00037 0.00025 3.46906 R3 3.54229 -0.00011 -0.00008 -0.00040 -0.00048 3.54181 R4 3.17749 -0.00002 0.00003 0.00017 0.00021 3.17769 R5 2.65363 0.00003 0.00002 0.00005 0.00006 2.65369 R6 2.65156 -0.00001 -0.00005 0.00000 -0.00005 2.65151 R7 2.63693 0.00000 0.00000 -0.00001 -0.00001 2.63692 R8 2.05214 0.00000 0.00000 -0.00002 -0.00002 2.05212 R9 2.63788 0.00001 0.00003 0.00002 0.00004 2.63793 R10 2.05394 0.00000 0.00001 -0.00001 -0.00000 2.05394 R11 2.63840 0.00001 0.00004 -0.00005 -0.00001 2.63839 R12 2.05410 0.00000 0.00000 0.00000 0.00000 2.05411 R13 2.63652 0.00003 0.00004 0.00000 0.00004 2.63657 R14 2.05385 0.00000 0.00001 -0.00001 -0.00000 2.05385 R15 2.05007 -0.00006 0.00000 -0.00005 -0.00005 2.05002 R16 2.64908 0.00001 0.00005 -0.00000 0.00004 2.64912 R17 2.65138 0.00006 -0.00008 0.00015 0.00007 2.65145 R18 2.63610 0.00003 -0.00000 0.00003 0.00003 2.63613 R19 2.05192 -0.00001 0.00010 -0.00015 -0.00006 2.05186 R20 2.63864 0.00002 0.00012 -0.00009 0.00003 2.63867 R21 2.05368 -0.00000 0.00000 -0.00001 -0.00001 2.05368 R22 2.63753 0.00002 -0.00002 0.00000 -0.00001 2.63752 R23 2.05379 0.00001 -0.00000 0.00002 0.00002 2.05380 R24 2.63755 0.00002 0.00015 -0.00014 0.00002 2.63757 R25 2.05376 0.00000 -0.00001 0.00002 0.00000 2.05376 R26 2.05269 -0.00000 -0.00009 0.00010 0.00001 2.05271 R27 2.64615 0.00004 0.00003 0.00002 0.00005 2.64621 R28 2.65408 0.00002 -0.00001 0.00002 0.00001 2.65409 R29 2.63806 0.00001 0.00003 -0.00004 -0.00001 2.63806 R30 2.05632 0.00001 -0.00002 0.00004 0.00002 2.05633 R31 2.63790 0.00001 0.00003 0.00000 0.00004 2.63793 R32 2.05425 0.00000 0.00002 -0.00002 -0.00000 2.05425 R33 2.64025 0.00001 0.00006 -0.00007 -0.00001 2.64024 R34 2.05402 0.00000 0.00001 -0.00000 0.00000 2.05403 R35 2.63820 0.00001 0.00002 -0.00000 0.00002 2.63822 R36 2.05452 0.00000 -0.00001 0.00001 -0.00000 2.05452 R37 2.05466 -0.00007 -0.00005 -0.00003 -0.00008 2.05457 R38 2.05286 -0.00002 0.00001 0.00001 0.00002 2.05288 R39 2.05124 0.00002 0.00001 0.00012 0.00012 2.05137 A1 1.91020 -0.00001 -0.00050 0.00008 -0.00042 1.90978 A2 1.80385 0.00009 0.00016 0.00041 0.00056 1.80441 A3 1.90637 -0.00004 -0.00036 0.00003 -0.00033 1.90604 A4 1.78613 -0.00004 -0.00001 -0.00029 -0.00030 1.78583 A5 1.91554 -0.00002 0.00053 -0.00056 -0.00003 1.91550 A6 2.13055 0.00002 0.00009 0.00036 0.00045 2.13100 A7 2.05400 -0.00004 0.00011 0.00003 0.00014 2.05414 A8 2.15159 0.00005 -0.00017 0.00000 -0.00017 2.15142 A9 2.07749 -0.00001 0.00005 -0.00002 0.00003 2.07752 A10 2.10178 0.00001 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2.10118 A29 2.09174 -0.00002 -0.00004 -0.00008 -0.00012 2.09162 A30 2.09025 0.00002 0.00008 0.00005 0.00013 2.09038 A31 2.09712 -0.00001 -0.00006 0.00003 -0.00003 2.09710 A32 2.08926 0.00003 0.00006 0.00008 0.00015 2.08941 A33 2.09680 -0.00002 -0.00001 -0.00011 -0.00012 2.09668 A34 2.09149 0.00001 0.00008 -0.00003 0.00004 2.09153 A35 2.09604 -0.00002 -0.00008 -0.00002 -0.00010 2.09593 A36 2.09565 0.00001 0.00000 0.00006 0.00006 2.09572 A37 2.09621 0.00000 -0.00003 0.00003 0.00000 2.09621 A38 2.09728 -0.00001 0.00004 -0.00006 -0.00002 2.09725 A39 2.08968 0.00000 -0.00001 0.00003 0.00002 2.08971 A40 2.10119 -0.00002 -0.00008 0.00005 -0.00003 2.10116 A41 2.09489 0.00001 0.00001 0.00005 0.00006 2.09495 A42 2.08709 0.00000 0.00007 -0.00010 -0.00003 2.08706 A43 2.03816 0.00004 0.00003 0.00013 0.00016 2.03832 A44 2.17075 -0.00001 -0.00008 -0.00003 -0.00011 2.17064 A45 2.07417 -0.00003 0.00006 -0.00010 -0.00004 2.07413 A46 2.10741 0.00003 -0.00003 0.00009 0.00006 2.10747 A47 2.07271 -0.00001 0.00000 -0.00003 -0.00003 2.07268 A48 2.10292 -0.00001 0.00002 -0.00006 -0.00004 2.10288 A49 2.09385 -0.00001 -0.00002 -0.00002 -0.00004 2.09381 A50 2.09329 0.00001 0.00002 0.00004 0.00006 2.09335 A51 2.09601 -0.00000 0.00001 -0.00002 -0.00002 2.09599 A52 2.09185 0.00000 0.00004 -0.00002 0.00001 2.09186 A53 2.09666 -0.00001 -0.00003 -0.00001 -0.00004 2.09662 A54 2.09464 0.00001 -0.00000 0.00004 0.00003 2.09467 A55 2.09575 0.00001 -0.00002 0.00004 0.00002 2.09577 A56 2.09548 -0.00000 0.00001 0.00001 0.00001 2.09549 A57 2.09195 -0.00001 0.00001 -0.00005 -0.00004 2.09191 A58 2.10320 0.00001 -0.00003 0.00002 -0.00000 2.10320 A59 2.09567 -0.00001 -0.00007 -0.00001 -0.00008 2.09559 A60 2.08426 0.00001 0.00009 -0.00001 0.00008 2.08434 A61 2.06933 0.00001 -0.00084 0.00012 -0.00072 2.06861 A62 2.05542 -0.00008 0.00018 -0.00064 -0.00046 2.05496 A63 2.04660 0.00005 -0.00049 0.00024 -0.00025 2.04635 D1 -1.60521 0.00002 0.00088 -0.00026 0.00062 -1.60459 D2 1.52084 0.00001 0.00016 0.00012 0.00029 1.52113 D3 2.78493 0.00003 0.00100 -0.00015 0.00085 2.78579 D4 -0.37220 0.00002 0.00028 0.00024 0.00052 -0.37168 D5 0.49231 -0.00003 0.00101 -0.00088 0.00013 0.49244 D6 -2.66482 -0.00004 0.00029 -0.00049 -0.00021 -2.66503 D7 0.46397 -0.00006 -0.00393 -0.00029 -0.00422 0.45975 D8 -2.75761 -0.00004 -0.00330 -0.00004 -0.00334 -2.76095 D9 2.36888 0.00002 -0.00394 0.00006 -0.00387 2.36501 D10 -0.85270 0.00004 -0.00330 0.00031 -0.00300 -0.85570 D11 -1.62793 0.00000 -0.00351 -0.00004 -0.00354 -1.63148 D12 1.43367 0.00002 -0.00288 0.00021 -0.00267 1.43100 D13 -1.79554 -0.00000 0.00096 0.00002 0.00098 -1.79457 D14 1.36193 -0.00001 0.00075 -0.00033 0.00042 1.36235 D15 2.50295 -0.00001 0.00145 -0.00011 0.00134 2.50429 D16 -0.62276 -0.00002 0.00124 -0.00046 0.00078 -0.62198 D17 0.35541 0.00004 0.00067 0.00068 0.00135 0.35676 D18 -2.77031 0.00003 0.00047 0.00033 0.00079 -2.76951 D19 0.82844 0.00002 -0.00113 0.00003 -0.00110 0.82734 D20 -2.81639 -0.00000 -0.00368 -0.00047 -0.00415 -2.82054 D21 2.92268 -0.00002 -0.00164 -0.00019 -0.00183 2.92084 D22 -0.72215 -0.00004 -0.00419 -0.00069 -0.00488 -0.72703 D23 -1.27426 -0.00008 -0.00109 -0.00085 -0.00194 -1.27620 D24 1.36409 -0.00011 -0.00364 -0.00135 -0.00499 1.35911 D25 3.12640 0.00000 -0.00032 0.00023 -0.00009 3.12631 D26 -0.02684 0.00001 -0.00033 0.00041 0.00008 -0.02677 D27 -0.00033 0.00001 0.00037 -0.00014 0.00023 -0.00010 D28 3.12961 0.00002 0.00036 0.00004 0.00040 3.13001 D29 -3.11917 -0.00000 0.00033 -0.00021 0.00012 -3.11905 D30 0.03759 -0.00001 -0.00014 0.00007 -0.00006 0.03753 D31 0.00668 -0.00001 -0.00040 0.00018 -0.00022 0.00647 D32 -3.11975 -0.00002 -0.00086 0.00046 -0.00040 -3.12015 D33 -0.00653 -0.00000 -0.00007 -0.00001 -0.00009 -0.00662 D34 3.13467 0.00000 -0.00008 0.00012 0.00005 3.13472 D35 -3.13617 -0.00001 -0.00006 -0.00020 -0.00026 -3.13643 D36 0.00503 -0.00001 -0.00006 -0.00006 -0.00012 0.00491 D37 0.00705 -0.00001 -0.00021 0.00013 -0.00008 0.00696 D38 -3.13880 0.00000 0.00007 0.00009 0.00016 -3.13864 D39 -3.13416 -0.00001 -0.00021 -0.00001 -0.00022 -3.13437 D40 0.00318 0.00000 0.00007 -0.00005 0.00002 0.00321 D41 -0.00070 0.00000 0.00019 -0.00009 0.00010 -0.00060 D42 3.13270 0.00001 0.00030 -0.00012 0.00018 3.13288 D43 -3.13804 -0.00001 -0.00009 -0.00005 -0.00014 -3.13818 D44 -0.00465 -0.00000 0.00002 -0.00008 -0.00006 -0.00471 D45 -0.00621 0.00000 0.00012 -0.00007 0.00005 -0.00615 D46 3.12034 0.00001 0.00058 -0.00035 0.00023 3.12058 D47 -3.13964 -0.00000 0.00001 -0.00004 -0.00003 -3.13967 D48 -0.01309 0.00001 0.00047 -0.00032 0.00015 -0.01294 D49 3.06546 0.00002 0.00059 0.00021 0.00079 3.06625 D50 -0.07332 0.00000 0.00067 -0.00029 0.00038 -0.07293 D51 0.00312 -0.00001 -0.00005 -0.00003 -0.00008 0.00304 D52 -3.13566 -0.00002 0.00004 -0.00052 -0.00049 -3.13615 D53 -3.05499 -0.00001 -0.00087 0.00036 -0.00051 -3.05550 D54 0.09279 -0.00003 -0.00052 -0.00054 -0.00107 0.09172 D55 0.00784 0.00001 -0.00027 0.00062 0.00035 0.00819 D56 -3.12757 -0.00000 0.00008 -0.00028 -0.00020 -3.12777 D57 -0.00951 -0.00001 0.00030 -0.00048 -0.00019 -0.00970 D58 3.13444 -0.00000 0.00015 -0.00027 -0.00012 3.13432 D59 3.12927 0.00001 0.00021 0.00001 0.00022 3.12949 D60 -0.00996 0.00001 0.00006 0.00022 0.00028 -0.00968 D61 0.00494 0.00001 -0.00024 0.00041 0.00017 0.00511 D62 -3.13795 0.00001 0.00024 -0.00011 0.00013 -3.13782 D63 -3.13903 0.00001 -0.00008 0.00020 0.00011 -3.13892 D64 0.00127 0.00001 0.00039 -0.00032 0.00007 0.00134 D65 0.00600 0.00000 -0.00008 0.00018 0.00010 0.00610 D66 -3.14081 0.00000 0.00037 -0.00027 0.00010 -3.14071 D67 -3.13430 0.00000 -0.00056 0.00070 0.00015 -3.13415 D68 0.00208 0.00000 -0.00010 0.00025 0.00015 0.00222 D69 -0.01244 -0.00001 0.00033 -0.00070 -0.00037 -0.01280 D70 3.12300 0.00001 -0.00001 0.00020 0.00018 3.12318 D71 3.13435 -0.00001 -0.00012 -0.00025 -0.00037 3.13398 D72 -0.01340 0.00000 -0.00046 0.00065 0.00019 -0.01322 D73 3.13783 -0.00000 -0.00026 -0.00006 -0.00032 3.13752 D74 -0.02189 -0.00001 -0.00038 -0.00024 -0.00062 -0.02251 D75 -0.01872 0.00000 -0.00007 0.00027 0.00020 -0.01851 D76 3.10475 -0.00001 -0.00018 0.00009 -0.00010 3.10465 D77 3.13898 0.00000 0.00041 0.00005 0.00045 3.13944 D78 0.00892 0.00001 0.00075 -0.00016 0.00060 0.00951 D79 0.01357 0.00000 0.00020 -0.00031 -0.00011 0.01346 D80 -3.11650 0.00001 0.00054 -0.00051 0.00003 -3.11647 D81 0.01135 -0.00000 -0.00021 0.00006 -0.00015 0.01120 D82 -3.13945 -0.00000 0.00009 -0.00022 -0.00013 -3.13958 D83 -3.11180 0.00001 -0.00009 0.00024 0.00016 -3.11164 D84 0.02058 0.00001 0.00021 -0.00003 0.00018 0.02077 D85 0.00144 0.00000 0.00035 -0.00035 0.00000 0.00144 D86 3.13368 -0.00000 0.00027 -0.00030 -0.00003 3.13365 D87 -3.13093 0.00000 0.00005 -0.00007 -0.00002 -3.13095 D88 0.00131 -0.00000 -0.00003 -0.00002 -0.00005 0.00126 D89 -0.00652 0.00000 -0.00022 0.00031 0.00009 -0.00643 D90 3.13009 -0.00001 -0.00006 -0.00006 -0.00011 3.12997 D91 -3.13877 0.00001 -0.00014 0.00026 0.00012 -3.13865 D92 -0.00217 -0.00000 0.00002 -0.00011 -0.00008 -0.00225 D93 -0.00109 -0.00000 -0.00006 0.00002 -0.00003 -0.00112 D94 3.12905 -0.00001 -0.00040 0.00022 -0.00018 3.12887 D95 -3.13770 0.00001 -0.00022 0.00039 0.00017 -3.13753 D96 -0.00756 -0.00000 -0.00056 0.00059 0.00003 -0.00754 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.014391 0.001800 NO RMS Displacement 0.002700 0.001200 NO Predicted change in Energy=-5.022138D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.205297 0.016746 -0.076434 2 6 0 0.047323 -0.135502 1.751537 3 6 0 1.169004 -0.582364 2.468566 4 6 0 1.118050 -0.701237 3.857959 5 6 0 -0.048973 -0.368381 4.547805 6 6 0 -1.168837 0.076260 3.842462 7 6 0 -1.123984 0.189111 2.452546 8 1 0 -2.007845 0.517153 1.915870 9 1 0 -2.082815 0.329106 4.373457 10 1 0 -0.087784 -0.458362 5.630365 11 1 0 1.990953 -1.054377 4.400798 12 1 0 2.067634 -0.841751 1.916807 13 6 0 0.737178 1.721100 -0.503334 14 6 0 1.468473 2.491935 0.411116 15 6 0 1.946896 3.751222 0.048796 16 6 0 1.710095 4.249090 -1.234083 17 6 0 0.987569 3.486056 -2.152642 18 6 0 0.496456 2.231508 -1.787930 19 1 0 -0.079484 1.652252 -2.503951 20 1 0 0.800864 3.868019 -3.152836 21 1 0 2.086355 5.228861 -1.516342 22 1 0 2.506773 4.342346 0.768627 23 1 0 1.665911 2.106153 1.406679 24 6 0 -1.572606 -0.007639 -0.669106 25 6 0 -2.035223 -1.205446 -1.227784 26 6 0 -3.347246 -1.316867 -1.691458 27 6 0 -4.209865 -0.222179 -1.612883 28 6 0 -3.756288 0.983275 -1.071414 29 6 0 -2.445563 1.090603 -0.602871 30 1 0 -2.100144 2.037181 -0.194518 31 1 0 -4.421968 1.841231 -1.018499 32 1 0 -5.229717 -0.303787 -1.979883 33 1 0 -3.693126 -2.253599 -2.121107 34 1 0 -1.347396 -2.044605 -1.310309 35 6 0 1.345987 -1.089222 -0.627179 36 1 0 1.285819 -2.115219 -0.275274 37 1 0 1.774474 -0.925588 -1.611054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.841090 0.000000 3 C 2.786519 1.404273 0.000000 4 C 4.102203 2.429717 1.395400 0.000000 5 C 4.647211 2.807601 2.419193 1.395931 0.000000 6 C 4.153256 2.428139 2.790498 2.415491 1.396177 7 C 2.862244 1.403121 2.419343 2.791884 2.420032 8 H 3.019550 2.162563 3.406872 3.876519 3.398298 9 H 5.013438 3.409959 3.877333 3.401893 2.157173 10 H 5.734037 3.894587 3.404683 2.157416 1.086986 11 H 4.937761 3.411834 2.152189 1.086896 2.157198 12 H 2.859777 2.146569 1.085935 2.165531 3.409730 13 C 1.835746 3.001219 3.784786 5.003365 5.522497 14 C 2.821326 3.274113 3.711346 4.711674 5.253213 15 C 4.122519 4.649121 5.023979 5.917863 6.418388 16 C 4.638675 5.559081 6.111083 7.126370 7.605629 17 C 4.118095 5.407620 6.159588 7.326512 7.799173 18 C 2.814101 4.281621 5.146645 6.392452 6.870114 19 H 2.940888 4.617502 5.592688 6.888171 7.335609 20 H 4.965003 6.375647 7.179248 8.374363 8.830016 21 H 5.725195 6.604019 7.105727 8.061438 8.524238 22 H 4.972096 5.202512 5.378865 6.075381 6.557818 23 H 2.949346 2.786355 2.933026 3.767010 4.350957 24 C 1.874245 2.915481 4.206152 5.311782 5.446811 25 C 2.799873 3.789212 4.931359 6.005176 6.164681 26 C 4.124001 4.977241 6.183995 7.149398 7.120859 27 C 4.680963 5.426830 6.761671 7.651554 7.435622 28 C 4.197419 4.867050 6.264279 7.134106 6.866352 29 C 2.908155 3.641572 5.029675 5.984065 5.865300 30 H 3.067762 3.622057 4.964006 5.854765 5.699444 31 H 5.062393 5.617396 7.020855 7.806138 7.415471 32 H 5.767602 6.465212 7.798072 8.633221 8.333966 33 H 4.953065 5.785729 6.891911 7.829845 7.829961 34 H 2.860501 3.868438 4.769729 5.881671 6.230018 35 C 1.681563 2.873046 3.141952 4.507655 5.407956 36 H 2.398404 3.092105 3.145147 4.371626 5.300492 37 H 2.388591 3.861904 4.138562 5.512834 6.447247 6 7 8 9 10 6 C 0.000000 7 C 1.395211 0.000000 8 H 2.147109 1.084824 0.000000 9 H 1.086850 2.151478 2.465911 0.000000 10 H 2.156641 3.404624 4.293686 2.485976 0.000000 11 H 3.402111 3.878760 4.963362 4.302367 2.487613 12 H 3.876292 3.396486 4.296062 4.963090 4.310838 13 C 5.022383 3.814202 3.851907 5.802853 6.561470 14 C 4.956311 4.023837 4.271865 5.743659 6.194090 15 C 6.132294 5.281756 5.439222 6.830237 7.281101 16 C 7.174403 6.173059 6.137804 7.822848 8.515464 17 C 7.226207 6.044523 5.860006 7.872964 8.791474 18 C 6.254567 4.977836 4.788389 6.945104 7.912512 19 H 6.629283 5.272440 4.953973 7.284422 8.403682 20 H 8.197033 6.975651 6.693947 8.802534 9.831170 21 H 8.115562 7.173383 7.123394 8.722346 9.388653 22 H 6.415455 5.767784 6.027440 7.082740 7.308558 23 H 4.253152 3.542937 4.034933 5.100257 5.243254 24 C 4.530376 3.159855 2.673376 5.079483 6.487772 25 C 5.301017 4.039799 3.584781 5.807841 7.168323 26 C 6.108234 4.937978 4.262680 6.410242 8.060410 27 C 6.252815 5.120502 4.224642 6.376874 8.337385 28 C 5.627055 4.469678 3.492591 5.733679 7.774966 29 C 4.734966 3.448889 2.620019 5.047307 6.841904 30 H 4.583639 3.372714 2.602449 4.876906 6.648804 31 H 6.109576 5.065013 4.023891 6.068884 8.263213 32 H 7.108789 6.061883 5.121649 7.118179 9.185818 33 H 6.882182 5.786677 5.178265 7.172366 8.735370 34 H 5.575033 4.381607 4.172173 6.203268 7.230197 35 C 5.259313 4.149650 4.505077 6.226933 6.450623 36 H 5.271022 4.307910 4.751707 6.239642 6.285582 37 H 6.277549 5.114339 5.369044 7.229614 7.491626 11 12 13 14 15 11 H 0.000000 12 H 2.494253 0.000000 13 C 5.772845 3.767679 0.000000 14 C 5.363476 3.706692 1.401855 0.000000 15 C 6.483490 4.959783 2.426862 1.394980 0.000000 16 C 7.743225 5.997717 2.805583 2.419226 1.396326 17 C 8.035539 6.037953 2.428576 2.791487 2.415978 18 C 7.164560 5.063458 1.403086 2.418356 2.790496 19 H 7.699878 5.511195 2.161977 3.405709 3.876649 20 H 9.094157 7.034766 3.410745 3.878281 3.402569 21 H 8.631380 6.974181 3.892409 3.404062 2.156971 22 H 6.525593 5.327854 3.408853 2.151721 1.086760 23 H 4.365702 3.018568 2.158463 1.085797 2.151522 24 C 6.284786 4.542471 2.889831 4.082023 5.199164 25 C 6.921983 5.182100 4.095815 5.350935 6.485020 26 C 8.104372 6.524280 5.227178 6.489910 7.532724 27 C 8.677964 7.228387 5.429610 6.611090 7.513641 28 C 8.193163 6.795459 4.588936 5.636673 6.437601 29 C 7.022842 5.518307 3.246116 4.279203 5.176607 30 H 6.885618 5.487834 2.871527 3.648098 4.401780 31 H 8.881379 7.611133 5.186195 6.096270 6.734213 32 H 9.665120 8.290050 6.471800 7.641903 8.488958 33 H 8.733964 7.175264 6.167902 7.454821 8.519167 34 H 6.688936 4.850110 4.379177 5.610046 6.803759 35 C 5.069294 2.655914 2.878176 3.730649 4.924218 36 H 4.846468 2.652956 3.882057 4.661584 5.912459 37 H 6.017127 3.541014 3.050900 3.982747 4.965620 16 17 18 19 20 16 C 0.000000 17 C 1.395714 0.000000 18 C 2.418741 1.395743 0.000000 19 H 3.399813 2.150548 1.086246 0.000000 20 H 2.157204 1.086804 2.152627 2.470969 0.000000 21 H 1.086826 2.156287 3.403772 4.296319 2.486461 22 H 2.157368 3.402209 3.877241 4.963376 4.302672 23 H 3.401140 3.877247 3.404242 4.306444 4.964036 24 C 5.405097 4.578349 3.247548 2.889864 5.179093 25 C 6.616601 5.657104 4.305324 3.690523 6.122848 26 C 7.534306 6.486245 5.232047 4.489330 6.798933 27 C 7.428436 6.407470 5.310431 4.622504 6.648954 28 C 6.369722 5.471485 4.489690 4.002322 5.781151 29 C 5.257753 4.463897 3.370683 3.086727 4.975505 30 H 4.526716 3.932869 3.052713 3.092688 4.529841 31 H 6.591394 5.766700 4.993520 4.593414 5.995102 32 H 8.333420 7.283364 6.265271 5.534043 7.426149 33 H 8.500975 7.406318 6.146527 5.334853 7.663852 34 H 6.997475 6.062161 4.681138 4.086458 6.555078 35 C 5.385024 4.836183 3.618880 3.615235 5.590201 36 H 6.450098 5.915045 4.669611 4.585292 6.656928 37 H 5.188791 4.513884 3.410553 3.298437 5.128712 21 22 23 24 25 21 H 0.000000 22 H 2.486713 0.000000 23 H 4.297921 2.472795 0.000000 24 C 6.444124 6.134393 4.389191 0.000000 25 C 7.646631 7.442673 5.621875 1.400313 0.000000 26 C 8.508891 8.505777 6.815223 2.430767 1.395999 27 C 8.328598 8.462842 7.004544 2.809248 2.417475 28 C 7.235982 7.341324 6.066469 2.431508 2.788731 29 C 6.204667 6.081157 4.687628 1.404483 2.414691 30 H 5.427781 5.240717 4.092891 2.164444 3.403893 31 H 7.354057 7.580030 6.558502 3.414565 3.875899 32 H 9.184224 9.433670 8.051478 3.896190 3.403445 33 H 9.473930 9.502410 7.757061 3.413100 2.155295 34 H 8.045893 7.744013 5.804381 2.147345 1.088165 35 C 6.423155 5.726921 3.801230 3.112839 3.436104 36 H 7.491103 6.654368 4.559980 3.573178 3.572714 37 H 6.163074 5.826687 4.279014 3.596227 3.839141 26 27 28 29 30 26 C 0.000000 27 C 1.395933 0.000000 28 C 2.417110 1.397154 0.000000 29 C 2.791767 2.419976 1.396085 0.000000 30 H 3.878883 3.401087 2.149995 1.087234 0.000000 31 H 3.403158 2.157762 1.087206 2.154616 2.471479 32 H 2.157132 1.086943 2.157043 3.404702 4.296730 33 H 1.087060 2.156845 3.403410 3.878807 4.965897 34 H 2.162007 3.406834 3.876582 3.396463 4.297976 35 C 4.817774 5.708841 5.525016 4.373565 4.673051 36 H 4.910014 5.964508 5.971378 4.930297 5.358517 37 H 5.137273 6.025538 5.875739 4.784367 5.079099 31 32 33 34 35 31 H 0.000000 32 H 2.485521 0.000000 33 H 4.302858 2.486529 0.000000 34 H 4.963654 4.307109 2.490686 0.000000 35 C 6.481511 6.759186 5.383331 2.938322 0.000000 36 H 6.984606 6.974180 5.311887 2.830214 1.086337 37 H 6.811924 7.041403 5.649638 3.329973 1.085536 36 37 36 H 0.000000 37 H 1.854269 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.064590 0.042326 0.955563 2 6 0 -1.669972 -0.444948 0.197324 3 6 0 -2.847737 -0.022587 0.834869 4 6 0 -4.095460 -0.344250 0.299275 5 6 0 -4.182072 -1.083514 -0.881661 6 6 0 -3.015953 -1.507739 -1.521591 7 6 0 -1.766789 -1.194468 -0.984875 8 1 0 -0.869573 -1.547407 -1.482148 9 1 0 -3.077319 -2.090525 -2.436925 10 1 0 -5.153985 -1.331739 -1.300362 11 1 0 -4.999721 -0.016888 0.805721 12 1 0 -2.763402 0.547663 1.755173 13 6 0 0.503575 1.624491 0.218062 14 6 0 -0.418114 2.536828 -0.314225 15 6 0 0.010431 3.775550 -0.791597 16 6 0 1.362060 4.120882 -0.731849 17 6 0 2.285818 3.220760 -0.198492 18 6 0 1.861150 1.975496 0.267418 19 1 0 2.589740 1.274776 0.665009 20 1 0 3.338990 3.484363 -0.148648 21 1 0 1.694244 5.087667 -1.100864 22 1 0 -0.712595 4.471759 -1.208218 23 1 0 -1.472193 2.279270 -0.353398 24 6 0 1.147759 -1.192570 0.235816 25 6 0 1.549270 -2.242737 1.070570 26 6 0 2.445856 -3.211993 0.617261 27 6 0 2.962631 -3.132865 -0.677078 28 6 0 2.581747 -2.081732 -1.514984 29 6 0 1.680373 -1.116859 -1.061552 30 1 0 1.400475 -0.296871 -1.718328 31 1 0 2.990474 -2.010797 -2.519936 32 1 0 3.666586 -3.881995 -1.030202 33 1 0 2.747212 -4.022653 1.275832 34 1 0 1.162725 -2.280577 2.087061 35 6 0 -0.270318 0.229910 2.613919 36 1 0 -0.797827 -0.545508 3.162179 37 1 0 0.479497 0.798630 3.154959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3313999 0.3178570 0.2017604 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.7050437307 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.76D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000117 0.000006 -0.001363 Ang= -0.16 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) = -1075.55052373 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0080 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 15 -0.000163543 -0.000071968 0.000079258 2 6 0.000005396 -0.000009453 -0.000049998 3 6 0.000000307 -0.000017580 0.000011364 4 6 0.000009489 -0.000000720 -0.000004906 5 6 -0.000000790 -0.000004135 0.000003060 6 6 -0.000006517 -0.000001457 0.000008183 7 6 -0.000020142 0.000007170 -0.000012648 8 1 0.000033608 0.000000155 0.000023287 9 1 0.000000256 -0.000001173 0.000000283 10 1 0.000002168 -0.000000039 0.000001215 11 1 0.000001055 0.000000116 0.000002161 12 1 0.000006605 0.000017372 -0.000000043 13 6 0.000098643 -0.000009989 0.000026498 14 6 -0.000016417 -0.000009134 -0.000009150 15 6 0.000010055 0.000016721 -0.000000886 16 6 0.000002217 0.000019750 0.000013150 17 6 -0.000014988 -0.000016203 -0.000014498 18 6 -0.000051615 0.000003695 -0.000020670 19 1 0.000001995 0.000000210 -0.000002285 20 1 0.000003217 0.000002415 -0.000000640 21 1 0.000005955 -0.000000712 0.000001150 22 1 0.000000448 0.000005670 -0.000002748 23 1 -0.000008806 0.000002503 0.000005210 24 6 0.000115620 0.000036899 -0.000032255 25 6 -0.000027477 0.000004186 -0.000005328 26 6 -0.000000392 -0.000018019 -0.000011582 27 6 -0.000003956 0.000000485 0.000002356 28 6 0.000003885 0.000003070 0.000005014 29 6 -0.000009970 0.000052522 0.000015687 30 1 -0.000006872 -0.000034583 -0.000026671 31 1 0.000000040 0.000000870 0.000000394 32 1 -0.000000663 -0.000001888 -0.000002445 33 1 -0.000001997 0.000000190 -0.000001337 34 1 0.000003041 -0.000003625 -0.000001069 35 6 0.000053273 -0.000003705 -0.000004045 36 1 0.000020733 0.000017078 0.000027388 37 1 -0.000043862 0.000013305 -0.000022452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163543 RMS 0.000028355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067017 RMS 0.000016061 Search for a local minimum. Step number 37 out of a maximum of 208 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 20 27 28 29 30 31 32 33 34 35 36 37 DE= -1.00D-06 DEPred=-5.02D-07 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.27D-02 DXMaxT set to 3.57D-01 ITU= 0 1 0 1 1 1 1 0 1 -1 0 -1 0 1 -1 1 -1 0 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00141 0.00226 0.00559 0.00614 0.01425 Eigenvalues --- 0.01463 0.01571 0.01711 0.01744 0.01760 Eigenvalues --- 0.01761 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01767 0.01768 Eigenvalues --- 0.01772 0.01782 0.01793 0.01804 0.01846 Eigenvalues --- 0.01898 0.01937 0.01973 0.01993 0.02270 Eigenvalues --- 0.02325 0.02438 0.05673 0.07524 0.09298 Eigenvalues --- 0.13503 0.14900 0.15368 0.15722 0.15984 Eigenvalues --- 0.15992 0.15996 0.15998 0.16000 0.16002 Eigenvalues --- 0.16008 0.16011 0.16029 0.16040 0.16088 Eigenvalues --- 0.16095 0.16143 0.16264 0.18760 0.21728 Eigenvalues --- 0.21898 0.21999 0.22003 0.22031 0.22060 Eigenvalues --- 0.22366 0.22587 0.23426 0.23545 0.23841 Eigenvalues --- 0.24172 0.24827 0.26899 0.32506 0.34643 Eigenvalues --- 0.34770 0.34801 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34816 Eigenvalues --- 0.34828 0.34864 0.34937 0.35049 0.35653 Eigenvalues --- 0.36759 0.38300 0.38407 0.38451 0.38864 Eigenvalues --- 0.39918 0.40385 0.41592 0.41669 0.41769 Eigenvalues --- 0.41783 0.41808 0.41877 0.41915 0.42042 Eigenvalues --- 0.42149 0.42602 0.44699 0.48424 0.50904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-8.33554646D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.88536 -0.83106 -0.02945 0.06252 -0.05650 RFO-DIIS coefs: -0.00914 -0.00946 -0.01228 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00117707 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47916 -0.00002 -0.00029 -0.00011 -0.00040 3.47876 R2 3.46906 0.00002 0.00027 0.00011 0.00038 3.46944 R3 3.54181 -0.00005 -0.00035 -0.00010 -0.00045 3.54136 R4 3.17769 0.00000 0.00015 0.00003 0.00018 3.17787 R5 2.65369 0.00002 0.00007 -0.00000 0.00007 2.65376 R6 2.65151 0.00001 -0.00005 0.00002 -0.00003 2.65148 R7 2.63692 -0.00000 0.00001 -0.00003 -0.00002 2.63690 R8 2.05212 0.00000 -0.00002 0.00000 -0.00002 2.05210 R9 2.63793 0.00000 0.00004 -0.00001 0.00003 2.63796 R10 2.05394 0.00000 -0.00000 0.00000 -0.00000 2.05394 R11 2.63839 0.00000 -0.00001 0.00000 -0.00001 2.63838 R12 2.05411 0.00000 0.00000 -0.00000 0.00000 2.05411 R13 2.63657 0.00001 0.00003 0.00000 0.00003 2.63660 R14 2.05385 -0.00000 0.00000 -0.00000 -0.00000 2.05384 R15 2.05002 -0.00004 -0.00005 -0.00002 -0.00007 2.04995 R16 2.64912 -0.00001 0.00009 -0.00009 0.00000 2.64912 R17 2.65145 0.00003 0.00006 0.00002 0.00008 2.65153 R18 2.63613 0.00003 0.00001 0.00003 0.00004 2.63617 R19 2.05186 0.00000 -0.00008 0.00006 -0.00002 2.05184 R20 2.63867 0.00000 0.00004 -0.00003 0.00001 2.63869 R21 2.05368 0.00000 -0.00000 0.00001 0.00000 2.05368 R22 2.63752 0.00002 -0.00003 0.00006 0.00002 2.63754 R23 2.05380 0.00000 0.00002 -0.00001 0.00001 2.05381 R24 2.63757 0.00000 0.00003 -0.00002 0.00001 2.63758 R25 2.05376 0.00000 0.00000 0.00000 0.00001 2.05377 R26 2.05271 0.00000 0.00004 -0.00004 0.00000 2.05271 R27 2.64621 0.00002 0.00005 -0.00000 0.00005 2.64626 R28 2.65409 0.00002 0.00000 0.00007 0.00007 2.65416 R29 2.63806 0.00001 0.00001 -0.00001 0.00000 2.63806 R30 2.05633 0.00000 0.00001 0.00001 0.00002 2.05635 R31 2.63793 0.00001 0.00003 -0.00001 0.00001 2.63795 R32 2.05425 0.00000 -0.00000 -0.00000 -0.00000 2.05424 R33 2.64024 0.00001 0.00000 0.00002 0.00003 2.64026 R34 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R35 2.63822 0.00000 0.00001 -0.00004 -0.00003 2.63819 R36 2.05452 0.00000 -0.00000 0.00000 0.00000 2.05452 R37 2.05457 -0.00004 -0.00004 -0.00007 -0.00011 2.05447 R38 2.05288 -0.00001 0.00003 -0.00004 -0.00000 2.05288 R39 2.05137 0.00000 0.00012 -0.00004 0.00008 2.05145 A1 1.90978 0.00002 -0.00037 0.00034 -0.00003 1.90975 A2 1.80441 0.00006 0.00053 0.00018 0.00071 1.80512 A3 1.90604 -0.00004 -0.00039 0.00003 -0.00036 1.90568 A4 1.78583 -0.00005 -0.00023 -0.00025 -0.00048 1.78535 A5 1.91550 -0.00001 0.00000 -0.00017 -0.00017 1.91534 A6 2.13100 0.00001 0.00041 -0.00007 0.00034 2.13134 A7 2.05414 -0.00003 0.00014 -0.00002 0.00011 2.05425 A8 2.15142 0.00004 -0.00014 0.00004 -0.00010 2.15132 A9 2.07752 -0.00001 -0.00000 -0.00001 -0.00001 2.07750 A10 2.10174 0.00001 -0.00002 0.00002 -0.00001 2.10173 A11 2.06867 -0.00001 0.00007 -0.00001 0.00006 2.06874 A12 2.11271 -0.00000 -0.00005 -0.00000 -0.00005 2.11266 A13 2.09702 -0.00000 0.00002 -0.00001 0.00001 2.09703 A14 2.08937 0.00000 -0.00002 0.00001 -0.00000 2.08937 A15 2.09680 -0.00000 -0.00000 -0.00001 -0.00001 2.09679 A16 2.09075 -0.00000 -0.00002 0.00001 -0.00000 2.09075 A17 2.09703 -0.00000 0.00002 -0.00003 -0.00001 2.09702 A18 2.09539 0.00000 0.00000 0.00001 0.00002 2.09541 A19 2.09815 0.00000 -0.00000 -0.00001 -0.00001 2.09815 A20 2.09645 -0.00000 0.00001 -0.00000 0.00001 2.09647 A21 2.08855 -0.00000 -0.00001 0.00001 -0.00000 2.08854 A22 2.10115 0.00000 0.00003 -0.00001 0.00002 2.10117 A23 2.09779 0.00000 -0.00003 -0.00000 -0.00004 2.09776 A24 2.08415 -0.00001 0.00001 0.00001 0.00002 2.08417 A25 2.10594 0.00005 -0.00013 0.00032 0.00019 2.10612 A26 2.09548 -0.00005 0.00016 -0.00030 -0.00014 2.09534 A27 2.07910 0.00000 -0.00002 -0.00000 -0.00002 2.07908 A28 2.10118 -0.00000 -0.00000 0.00002 0.00001 2.10119 A29 2.09162 -0.00000 -0.00010 0.00004 -0.00006 2.09156 A30 2.09038 0.00000 0.00010 -0.00006 0.00005 2.09043 A31 2.09710 -0.00000 -0.00001 0.00001 -0.00000 2.09709 A32 2.08941 0.00001 0.00012 -0.00003 0.00010 2.08950 A33 2.09668 -0.00001 -0.00011 0.00002 -0.00009 2.09659 A34 2.09153 0.00000 0.00003 -0.00002 0.00001 2.09154 A35 2.09593 -0.00000 -0.00008 0.00002 -0.00006 2.09587 A36 2.09572 0.00000 0.00005 0.00000 0.00005 2.09577 A37 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A38 2.09725 -0.00000 -0.00002 -0.00002 -0.00003 2.09722 A39 2.08971 0.00000 0.00002 0.00002 0.00004 2.08974 A40 2.10116 -0.00000 -0.00001 0.00001 0.00000 2.10116 A41 2.09495 0.00000 0.00004 0.00000 0.00004 2.09499 A42 2.08706 -0.00000 -0.00003 -0.00001 -0.00004 2.08702 A43 2.03832 0.00002 0.00006 0.00015 0.00021 2.03852 A44 2.17064 -0.00001 -0.00001 -0.00014 -0.00015 2.17049 A45 2.07413 -0.00002 -0.00004 -0.00001 -0.00005 2.07407 A46 2.10747 0.00001 0.00005 0.00002 0.00007 2.10754 A47 2.07268 -0.00001 -0.00005 -0.00001 -0.00006 2.07262 A48 2.10288 -0.00001 -0.00001 -0.00000 -0.00001 2.10288 A49 2.09381 -0.00001 -0.00004 -0.00001 -0.00006 2.09376 A50 2.09335 0.00001 0.00005 -0.00000 0.00005 2.09340 A51 2.09599 0.00000 -0.00001 0.00002 0.00001 2.09600 A52 2.09186 0.00000 0.00000 0.00002 0.00002 2.09188 A53 2.09662 -0.00000 -0.00003 -0.00001 -0.00003 2.09659 A54 2.09467 0.00000 0.00002 -0.00001 0.00001 2.09468 A55 2.09577 0.00000 0.00002 -0.00000 0.00002 2.09579 A56 2.09549 -0.00000 0.00002 -0.00001 0.00001 2.09550 A57 2.09191 -0.00000 -0.00004 0.00001 -0.00003 2.09189 A58 2.10320 0.00000 0.00001 -0.00001 0.00000 2.10320 A59 2.09559 -0.00001 -0.00004 -0.00002 -0.00006 2.09553 A60 2.08434 0.00000 0.00003 0.00003 0.00006 2.08439 A61 2.06861 0.00002 -0.00067 0.00031 -0.00036 2.06825 A62 2.05496 -0.00005 -0.00036 -0.00012 -0.00048 2.05448 A63 2.04635 0.00003 -0.00019 0.00017 -0.00002 2.04633 D1 -1.60459 0.00000 0.00086 0.00008 0.00094 -1.60364 D2 1.52113 0.00000 0.00062 0.00026 0.00088 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-0.00000 -0.00014 -0.00009 -0.00023 -3.13460 D40 0.00321 -0.00000 0.00003 -0.00003 0.00001 0.00321 D41 -0.00060 0.00000 0.00004 0.00006 0.00010 -0.00050 D42 3.13288 0.00000 0.00010 0.00011 0.00020 3.13308 D43 -3.13818 -0.00000 -0.00013 0.00000 -0.00013 -3.13831 D44 -0.00471 -0.00000 -0.00008 0.00005 -0.00003 -0.00474 D45 -0.00615 0.00000 0.00003 0.00014 0.00017 -0.00598 D46 3.12058 0.00000 0.00013 0.00019 0.00033 3.12090 D47 -3.13967 0.00000 -0.00002 0.00009 0.00007 -3.13959 D48 -0.01294 0.00000 0.00008 0.00015 0.00023 -0.01271 D49 3.06625 0.00000 0.00011 0.00001 0.00012 3.06637 D50 -0.07293 0.00000 -0.00029 0.00037 0.00008 -0.07285 D51 0.00304 -0.00001 0.00008 -0.00030 -0.00022 0.00282 D52 -3.13615 -0.00001 -0.00032 0.00007 -0.00026 -3.13641 D53 -3.05550 -0.00001 0.00020 -0.00037 -0.00016 -3.05566 D54 0.09172 -0.00001 -0.00028 -0.00001 -0.00029 0.09144 D55 0.00819 0.00001 0.00023 -0.00004 0.00019 0.00839 D56 -3.12777 0.00001 -0.00025 0.00032 0.00007 -3.12770 D57 -0.00970 0.00000 -0.00027 0.00040 0.00013 -0.00957 D58 3.13432 0.00000 -0.00020 0.00024 0.00004 3.13436 D59 3.12949 0.00000 0.00013 0.00003 0.00017 3.12966 D60 -0.00968 0.00000 0.00020 -0.00013 0.00008 -0.00960 D61 0.00511 0.00000 0.00015 -0.00015 -0.00001 0.00510 D62 -3.13782 0.00000 0.00015 -0.00000 0.00014 -3.13767 D63 -3.13892 0.00000 0.00008 0.00001 0.00008 -3.13883 D64 0.00134 0.00000 0.00008 0.00016 0.00024 0.00157 D65 0.00610 -0.00000 0.00016 -0.00018 -0.00002 0.00608 D66 -3.14071 -0.00000 0.00018 -0.00006 0.00012 -3.14059 D67 -3.13415 -0.00000 0.00016 -0.00034 -0.00017 -3.13433 D68 0.00222 -0.00000 0.00018 -0.00021 -0.00003 0.00219 D69 -0.01280 -0.00000 -0.00036 0.00028 -0.00007 -0.01288 D70 3.12318 -0.00000 0.00012 -0.00007 0.00005 3.12323 D71 3.13398 -0.00001 -0.00037 0.00015 -0.00021 3.13377 D72 -0.01322 -0.00000 0.00011 -0.00020 -0.00009 -0.01331 D73 3.13752 0.00000 -0.00042 0.00026 -0.00016 3.13736 D74 -0.02251 0.00000 -0.00063 0.00043 -0.00020 -0.02271 D75 -0.01851 -0.00000 0.00024 -0.00007 0.00016 -0.01835 D76 3.10465 -0.00000 0.00002 0.00010 0.00012 3.10477 D77 3.13944 -0.00000 0.00057 -0.00029 0.00028 3.13971 D78 0.00951 0.00000 0.00066 -0.00012 0.00054 0.01005 D79 0.01346 0.00000 -0.00014 0.00006 -0.00008 0.01338 D80 -3.11647 0.00001 -0.00005 0.00024 0.00019 -3.11628 D81 0.01120 -0.00000 -0.00017 -0.00001 -0.00018 0.01103 D82 -3.13958 -0.00000 -0.00009 0.00005 -0.00004 -3.13962 D83 -3.11164 0.00000 0.00005 -0.00018 -0.00014 -3.11178 D84 0.02077 0.00000 0.00013 -0.00013 0.00000 0.02077 D85 0.00144 0.00000 0.00001 0.00010 0.00011 0.00155 D86 3.13365 -0.00000 0.00001 0.00003 0.00004 3.13369 D87 -3.13095 0.00000 -0.00008 0.00004 -0.00003 -3.13098 D88 0.00126 -0.00000 -0.00008 -0.00002 -0.00010 0.00116 D89 -0.00643 -0.00000 0.00009 -0.00011 -0.00002 -0.00645 D90 3.12997 -0.00000 -0.00009 -0.00002 -0.00011 3.12987 D91 -3.13865 0.00000 0.00009 -0.00004 0.00005 -3.13860 D92 -0.00225 -0.00000 -0.00008 0.00005 -0.00004 -0.00229 D93 -0.00112 -0.00000 -0.00002 0.00003 0.00001 -0.00112 D94 3.12887 -0.00001 -0.00011 -0.00015 -0.00026 3.12862 D95 -3.13753 0.00000 0.00015 -0.00006 0.00009 -3.13744 D96 -0.00754 -0.00000 0.00006 -0.00023 -0.00017 -0.00771 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005930 0.001800 NO RMS Displacement 0.001177 0.001200 YES Predicted change in Energy=-3.922649D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.205055 0.016221 -0.075930 2 6 0 0.047502 -0.135838 1.751881 3 6 0 1.169627 -0.581600 2.468974 4 6 0 1.118754 -0.700440 3.858361 5 6 0 -0.048619 -0.368693 4.548178 6 6 0 -1.168824 0.075037 3.842816 7 6 0 -1.124009 0.187969 2.452888 8 1 0 -2.007987 0.515574 1.916217 9 1 0 -2.083004 0.327197 4.373787 10 1 0 -0.087336 -0.458633 5.630746 11 1 0 1.991998 -1.052669 4.401243 12 1 0 2.068635 -0.839885 1.917333 13 6 0 0.737006 1.720704 -0.503097 14 6 0 1.468242 2.491879 0.411114 15 6 0 1.946456 3.751174 0.048465 16 6 0 1.709357 4.248770 -1.234473 17 6 0 0.986759 3.485468 -2.152772 18 6 0 0.495890 2.230909 -1.787748 19 1 0 -0.080059 1.651461 -2.503607 20 1 0 0.799944 3.867207 -3.153035 21 1 0 2.085590 5.228485 -1.516975 22 1 0 2.506330 4.342614 0.768040 23 1 0 1.665747 2.106336 1.406747 24 6 0 -1.572357 -0.007566 -0.669348 25 6 0 -2.035271 -1.205004 -1.228634 26 6 0 -3.347199 -1.315858 -1.692717 27 6 0 -4.209527 -0.220959 -1.613739 28 6 0 -3.755723 0.984121 -1.071595 29 6 0 -2.445075 1.090891 -0.602749 30 1 0 -2.099383 2.037182 -0.194107 31 1 0 -4.421152 1.842259 -1.018462 32 1 0 -5.229316 -0.302111 -1.981019 33 1 0 -3.693276 -2.252289 -2.122861 34 1 0 -1.347661 -2.044336 -1.311327 35 6 0 1.346204 -1.089644 -0.626213 36 1 0 1.287248 -2.114962 -0.272136 37 1 0 1.771682 -0.927882 -1.611749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840880 0.000000 3 C 2.786454 1.404311 0.000000 4 C 4.102084 2.429735 1.395387 0.000000 5 C 4.647030 2.807622 2.419203 1.395946 0.000000 6 C 4.153020 2.428153 2.790514 2.415496 1.396171 7 C 2.861963 1.403104 2.419352 2.791883 2.420037 8 H 3.019198 2.162494 3.406840 3.876483 3.398274 9 H 5.013173 3.409963 3.877348 3.401905 2.157173 10 H 5.733859 3.894608 3.404685 2.157423 1.086987 11 H 4.937689 3.411856 2.152176 1.086896 2.157205 12 H 2.859886 2.146634 1.085926 2.165481 3.409712 13 C 1.835948 3.001181 3.784306 5.002997 5.522515 14 C 2.821655 3.274302 3.710827 4.711322 5.253479 15 C 4.122841 4.649356 5.023471 5.917538 6.418804 16 C 4.638924 5.559214 6.110589 7.126039 7.605951 17 C 4.118253 5.407622 6.159141 7.326183 7.799314 18 C 2.814205 4.281532 5.146242 6.392128 6.870108 19 H 2.940903 4.617346 5.592391 6.887904 7.335508 20 H 4.965134 6.375636 7.178825 8.374049 8.830152 21 H 5.725445 6.604179 7.105200 8.061089 8.524631 22 H 4.972507 5.202913 5.378460 6.075182 6.558477 23 H 2.949667 2.786607 2.932484 3.766643 4.351254 24 C 1.874008 2.915947 4.206787 5.312466 5.447455 25 C 2.799853 3.790057 4.932779 6.006661 6.165855 26 C 4.123947 4.978122 6.185509 7.151079 7.122256 27 C 4.680774 5.427425 6.762685 7.652735 7.436680 28 C 4.197134 4.867324 6.264677 7.134615 6.866919 29 C 2.907858 3.641714 5.029789 5.984249 5.865615 30 H 3.067358 3.621878 4.963511 5.854355 5.699398 31 H 5.062071 5.617520 7.020976 7.806361 7.415850 32 H 5.767416 6.465833 7.799168 8.634525 8.335135 33 H 4.953085 5.786744 6.893763 7.831914 7.831617 34 H 2.860599 3.869378 4.771479 5.883445 6.231299 35 C 1.681657 2.872578 3.141571 4.507173 5.407368 36 H 2.398246 3.090396 3.143043 4.369241 5.298059 37 H 2.388387 3.861883 4.139406 5.513633 6.447550 6 7 8 9 10 6 C 0.000000 7 C 1.395228 0.000000 8 H 2.147103 1.084784 0.000000 9 H 1.086848 2.151489 2.465920 0.000000 10 H 2.156645 3.404639 4.293682 2.485994 0.000000 11 H 3.402112 3.878759 4.963328 4.302375 2.487607 12 H 3.876302 3.396511 4.296059 4.963099 4.310801 13 C 5.022685 3.814512 3.852325 5.803302 6.561485 14 C 4.956997 4.024502 4.272621 5.744560 6.194344 15 C 6.133192 5.282559 5.440149 6.831440 7.281527 16 C 7.175154 6.173710 6.138587 7.823893 8.515807 17 C 7.226662 6.044911 5.860499 7.873632 8.791630 18 C 6.254782 4.978019 4.788646 6.945453 7.912511 19 H 6.629299 5.272427 4.953987 7.284504 8.403585 20 H 8.197471 6.976013 6.694418 8.803187 9.831325 21 H 8.116440 7.174130 7.124304 8.723581 9.389080 22 H 6.416636 5.768808 6.028566 7.084275 7.309239 23 H 4.253869 3.543626 4.035642 5.101156 5.243523 24 C 4.530925 3.160318 2.673686 5.079964 6.488446 25 C 5.301777 4.040344 3.584860 5.808360 7.169562 26 C 6.109176 4.938634 4.262867 6.410951 8.061926 27 C 6.253597 5.121045 4.224908 6.377542 8.338556 28 C 5.627602 4.470095 3.493012 5.734258 7.775601 29 C 4.735379 3.449261 2.620539 5.047795 6.842252 30 H 4.583961 3.373059 2.603289 4.877496 6.648785 31 H 6.110051 5.065382 4.024400 6.069489 8.263657 32 H 7.109634 6.062446 5.121916 7.118909 9.187134 33 H 6.883212 5.787354 5.178360 7.173085 8.737186 34 H 5.575743 4.382068 4.172075 6.203662 7.231546 35 C 5.258714 4.149110 4.504584 6.226307 6.450019 36 H 5.268892 4.306206 4.750493 6.237575 6.283067 37 H 6.277317 5.113847 5.368055 7.229140 7.491988 11 12 13 14 15 11 H 0.000000 12 H 2.494185 0.000000 13 C 5.772275 3.766741 0.000000 14 C 5.362767 3.705378 1.401856 0.000000 15 C 6.482720 4.958368 2.426890 1.395000 0.000000 16 C 7.742508 5.996446 2.805618 2.419247 1.396333 17 C 8.034943 6.036960 2.428620 2.791515 2.416002 18 C 7.164065 5.062700 1.403130 2.418381 2.790524 19 H 7.699525 5.510754 2.162043 3.405751 3.876677 20 H 9.093585 7.033841 3.410807 3.878312 3.402580 21 H 8.630583 6.972795 3.892448 3.404064 2.156944 22 H 6.524858 5.326420 3.408916 2.151799 1.086761 23 H 4.364947 3.017157 2.158420 1.085789 2.151562 24 C 6.285520 4.543182 2.889241 4.081651 5.198598 25 C 6.923700 5.183866 4.095325 5.350731 6.484506 26 C 8.106333 6.526122 5.226532 6.489487 7.531886 27 C 8.679324 7.229582 5.428791 6.610339 7.512449 28 C 8.193703 6.795869 4.588066 5.635740 6.436299 29 C 7.022991 5.518359 3.245340 4.278403 5.175589 30 H 6.885043 5.487082 2.870668 3.647053 4.400616 31 H 8.881571 7.611184 5.185264 6.095133 6.732660 32 H 9.666643 8.291348 6.470938 7.641071 8.487616 33 H 8.736438 7.177581 6.167310 7.454491 8.518380 34 H 6.691052 4.852425 4.378881 5.610113 6.803541 35 C 5.068898 2.655920 2.878252 3.730717 4.924328 36 H 4.844131 2.651445 3.881810 4.660749 5.911759 37 H 6.018321 3.542647 3.051995 3.984824 4.967939 16 17 18 19 20 16 C 0.000000 17 C 1.395727 0.000000 18 C 2.418755 1.395748 0.000000 19 H 3.399813 2.150527 1.086247 0.000000 20 H 2.157198 1.086807 2.152656 2.470970 0.000000 21 H 1.086831 2.156335 3.403810 4.296345 2.486494 22 H 2.157320 3.402197 3.877269 4.963405 4.302626 23 H 3.401171 3.877268 3.404245 4.306463 4.964060 24 C 5.404203 4.577216 3.246419 2.888569 5.177874 25 C 6.615582 5.655724 4.304054 3.688875 6.121200 26 C 7.532850 6.484409 5.230480 4.487396 6.796726 27 C 7.426676 6.405431 5.308755 4.620641 6.646603 28 C 6.368011 5.469626 4.488158 4.000813 5.779159 29 C 5.256480 4.462516 3.369441 3.085579 4.974137 30 H 4.525482 3.931688 3.051665 3.091964 4.528835 31 H 6.589469 5.764745 4.992008 4.592074 5.993051 32 H 8.331449 7.281129 6.263508 5.532123 7.423531 33 H 8.499497 7.404422 6.144956 5.332876 7.661496 34 H 6.996746 6.061046 4.680105 4.085005 6.553659 35 C 5.385213 4.836448 3.619154 3.615590 5.590492 36 H 6.449911 5.915395 4.670110 4.586386 6.657582 37 H 5.190755 4.515137 3.411243 3.298085 5.129592 21 22 23 24 25 21 H 0.000000 22 H 2.486581 0.000000 23 H 4.297933 2.472946 0.000000 24 C 6.443235 6.133990 4.389086 0.000000 25 C 7.645548 7.442372 5.622076 1.400338 0.000000 26 C 8.507320 8.505141 6.815256 2.430838 1.396000 27 C 8.326722 8.461785 7.004176 2.809284 2.417445 28 C 7.234219 7.340098 6.065796 2.431528 2.788707 29 C 6.203419 6.080228 4.687009 1.404521 2.414706 30 H 5.426638 5.239593 4.091909 2.164394 3.403840 31 H 7.352056 7.578480 6.557569 3.414580 3.875875 32 H 9.182085 9.432445 8.051054 3.896227 3.403414 33 H 9.472295 9.501851 7.757246 3.413177 2.155326 34 H 8.045088 7.744039 5.804880 2.147338 1.088174 35 C 6.423309 5.727063 3.801227 3.112998 3.436654 36 H 7.490874 6.653451 4.558648 3.574387 3.575199 37 H 6.165093 5.829342 4.281241 3.594120 3.836204 26 27 28 29 30 26 C 0.000000 27 C 1.395941 0.000000 28 C 2.417145 1.397168 0.000000 29 C 2.791827 2.419989 1.396071 0.000000 30 H 3.878885 3.401068 2.149972 1.087178 0.000000 31 H 3.403189 2.157779 1.087207 2.154588 2.471470 32 H 2.157120 1.086945 2.157064 3.404715 4.296723 33 H 1.087059 2.156854 3.403441 3.878866 4.965898 34 H 2.162010 3.406821 3.876569 3.396476 4.297913 35 C 4.818364 5.709288 5.525262 4.373680 4.672882 36 H 4.912710 5.966715 5.972856 4.931231 5.358700 37 H 5.134201 6.022840 5.873646 4.782736 5.078037 31 32 33 34 35 31 H 0.000000 32 H 2.485552 0.000000 33 H 4.302885 2.486510 0.000000 34 H 4.963641 4.307097 2.490731 0.000000 35 C 6.481690 6.759673 5.384056 2.939002 0.000000 36 H 6.985874 6.976555 5.315041 2.833311 1.086335 37 H 6.810055 7.038603 5.646331 3.326714 1.085579 36 37 36 H 0.000000 37 H 1.854293 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.065097 0.041740 0.955559 2 6 0 -1.670362 -0.445200 0.197368 3 6 0 -2.848183 -0.021907 0.834275 4 6 0 -4.095859 -0.343584 0.298612 5 6 0 -4.182420 -1.083823 -0.881735 6 6 0 -3.016281 -1.508787 -1.521123 7 6 0 -1.767137 -1.195391 -0.984388 8 1 0 -0.869916 -1.548621 -1.481360 9 1 0 -3.077591 -2.092161 -2.436084 10 1 0 -5.154316 -1.332028 -1.300488 11 1 0 -5.000144 -0.015462 0.804523 12 1 0 -2.763958 0.549325 1.753968 13 6 0 0.503224 1.624143 0.218187 14 6 0 -0.418191 2.536628 -0.314322 15 6 0 0.010658 3.775295 -0.791625 16 6 0 1.362358 4.120351 -0.731722 17 6 0 2.285890 3.220030 -0.198277 18 6 0 1.860920 1.974848 0.267591 19 1 0 2.589357 1.274025 0.665285 20 1 0 3.339088 3.483504 -0.148227 21 1 0 1.694699 5.087150 -1.100571 22 1 0 -0.712097 4.471694 -1.208401 23 1 0 -1.472279 2.279176 -0.353737 24 6 0 1.148021 -1.192172 0.236041 25 6 0 1.550308 -2.242204 1.070635 26 6 0 2.447467 -3.210869 0.617194 27 6 0 2.963901 -3.131380 -0.677266 28 6 0 2.582208 -2.080446 -1.515076 29 6 0 1.680351 -1.116129 -1.061465 30 1 0 1.399999 -0.296187 -1.718011 31 1 0 2.990749 -2.009185 -2.520081 32 1 0 3.668275 -3.880055 -1.030527 33 1 0 2.749433 -4.021387 1.275658 34 1 0 1.163888 -2.280344 2.087173 35 6 0 -0.271524 0.229615 2.613890 36 1 0 -0.801256 -0.544840 3.161365 37 1 0 0.480422 0.795185 3.155359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3315167 0.3177734 0.2017613 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.7212939295 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.76D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000031 -0.000053 Ang= -0.01 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) = -1075.55052421 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0080 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 15 -0.000009002 0.000004892 0.000031243 2 6 0.000003943 -0.000010763 -0.000016790 3 6 0.000001029 -0.000001869 0.000003904 4 6 -0.000001244 -0.000003274 -0.000001117 5 6 0.000004247 0.000002379 0.000000631 6 6 -0.000000521 0.000001691 0.000000115 7 6 -0.000008746 -0.000003042 0.000008246 8 1 0.000003694 -0.000003779 0.000009102 9 1 0.000000178 -0.000000738 -0.000000060 10 1 0.000000034 -0.000003028 -0.000000467 11 1 0.000000894 0.000000551 0.000000244 12 1 0.000000232 0.000000345 -0.000001431 13 6 0.000033143 -0.000003782 -0.000001708 14 6 -0.000013545 -0.000013091 -0.000022533 15 6 -0.000005465 0.000010231 -0.000009249 16 6 0.000010944 0.000008578 0.000012910 17 6 0.000002427 -0.000014833 -0.000009595 18 6 -0.000017857 0.000008079 0.000001103 19 1 -0.000000217 0.000001365 0.000001147 20 1 -0.000003162 0.000001734 0.000001026 21 1 -0.000003671 -0.000000844 -0.000001803 22 1 -0.000000440 -0.000003134 0.000004653 23 1 0.000001109 0.000003370 0.000012135 24 6 0.000004523 0.000012366 -0.000000208 25 6 0.000006189 -0.000001533 -0.000004028 26 6 -0.000007770 0.000005224 0.000003096 27 6 0.000000411 -0.000004652 -0.000003983 28 6 0.000000225 0.000003021 0.000000788 29 6 -0.000003968 0.000009113 -0.000013935 30 1 -0.000004990 -0.000005683 -0.000004428 31 1 -0.000002708 -0.000002115 0.000002392 32 1 -0.000000709 0.000001098 0.000000243 33 1 0.000002211 0.000000699 -0.000002960 34 1 0.000001327 -0.000001197 0.000005524 35 6 0.000003289 -0.000000689 -0.000011442 36 1 0.000011104 0.000003571 0.000005476 37 1 -0.000007136 -0.000000256 0.000001757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033143 RMS 0.000007649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032501 RMS 0.000007003 Search for a local minimum. Step number 38 out of a maximum of 208 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 20 27 28 29 30 31 32 33 34 35 36 37 38 DE= -4.80D-07 DEPred=-3.92D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 9.45D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 1 1 1 1 0 1 -1 0 -1 0 1 -1 1 -1 0 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00135 0.00247 0.00485 0.00658 0.01417 Eigenvalues --- 0.01478 0.01569 0.01709 0.01747 0.01760 Eigenvalues --- 0.01761 0.01762 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01767 0.01767 0.01770 Eigenvalues --- 0.01777 0.01795 0.01800 0.01802 0.01846 Eigenvalues --- 0.01900 0.01932 0.01971 0.01999 0.02309 Eigenvalues --- 0.02363 0.02455 0.05261 0.07604 0.09132 Eigenvalues --- 0.13208 0.14925 0.15329 0.15689 0.15985 Eigenvalues --- 0.15991 0.15997 0.15998 0.16000 0.16003 Eigenvalues --- 0.16008 0.16011 0.16032 0.16044 0.16086 Eigenvalues --- 0.16097 0.16151 0.16337 0.18714 0.21017 Eigenvalues --- 0.21841 0.21982 0.22003 0.22016 0.22047 Eigenvalues --- 0.22075 0.22631 0.23318 0.23508 0.23810 Eigenvalues --- 0.24122 0.24701 0.26665 0.32696 0.34639 Eigenvalues --- 0.34773 0.34801 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34816 Eigenvalues --- 0.34829 0.34865 0.34912 0.35058 0.35629 Eigenvalues --- 0.36491 0.38289 0.38407 0.38451 0.38843 Eigenvalues --- 0.39922 0.40459 0.41367 0.41678 0.41754 Eigenvalues --- 0.41785 0.41798 0.41879 0.41929 0.42033 Eigenvalues --- 0.42158 0.42446 0.44347 0.48922 0.51234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-9.21206918D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.37291 -0.40638 0.01954 -0.00615 -0.12170 RFO-DIIS coefs: 0.34138 -0.19959 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00085105 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47876 0.00001 -0.00013 -0.00001 -0.00014 3.47862 R2 3.46944 -0.00000 0.00015 -0.00008 0.00007 3.46951 R3 3.54136 0.00001 -0.00004 0.00002 -0.00001 3.54135 R4 3.17787 0.00000 0.00003 -0.00001 0.00003 3.17790 R5 2.65376 0.00000 0.00001 0.00001 0.00002 2.65379 R6 2.65148 0.00001 -0.00001 0.00002 0.00001 2.65149 R7 2.63690 -0.00000 -0.00000 -0.00001 -0.00001 2.63689 R8 2.05210 0.00000 -0.00001 0.00001 -0.00000 2.05210 R9 2.63796 -0.00000 0.00000 0.00000 0.00001 2.63796 R10 2.05394 0.00000 -0.00000 0.00000 0.00000 2.05394 R11 2.63838 0.00000 -0.00000 0.00001 0.00000 2.63838 R12 2.05411 -0.00000 0.00000 -0.00000 -0.00000 2.05411 R13 2.63660 0.00000 0.00000 0.00000 0.00000 2.63660 R14 2.05384 0.00000 -0.00000 0.00000 -0.00000 2.05384 R15 2.04995 -0.00001 -0.00002 0.00001 -0.00001 2.04993 R16 2.64912 -0.00002 0.00001 -0.00006 -0.00005 2.64908 R17 2.65153 0.00000 0.00006 -0.00002 0.00004 2.65157 R18 2.63617 0.00001 0.00003 -0.00000 0.00003 2.63620 R19 2.05184 0.00001 -0.00004 0.00005 0.00002 2.05186 R20 2.63869 -0.00000 -0.00003 0.00001 -0.00002 2.63867 R21 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R22 2.63754 0.00001 0.00003 0.00001 0.00004 2.63758 R23 2.05381 -0.00000 0.00000 -0.00001 -0.00000 2.05381 R24 2.63758 -0.00000 -0.00004 0.00002 -0.00002 2.63756 R25 2.05377 0.00000 0.00000 -0.00000 0.00000 2.05377 R26 2.05271 -0.00000 0.00003 -0.00002 0.00000 2.05271 R27 2.64626 0.00000 0.00001 -0.00001 0.00000 2.64626 R28 2.65416 0.00001 0.00002 0.00001 0.00002 2.65418 R29 2.63806 0.00001 0.00001 0.00001 0.00002 2.63807 R30 2.05635 0.00000 0.00001 -0.00001 0.00000 2.05635 R31 2.63795 -0.00000 -0.00000 -0.00000 -0.00000 2.63794 R32 2.05424 -0.00000 -0.00000 0.00000 -0.00000 2.05424 R33 2.64026 -0.00000 0.00002 -0.00001 0.00001 2.64027 R34 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R35 2.63819 0.00000 -0.00002 0.00002 -0.00001 2.63818 R36 2.05452 0.00000 0.00000 -0.00000 0.00000 2.05452 R37 2.05447 -0.00001 -0.00001 -0.00001 -0.00002 2.05445 R38 2.05288 -0.00000 0.00001 -0.00002 -0.00001 2.05286 R39 2.05145 -0.00000 0.00004 -0.00004 0.00001 2.05145 A1 1.90975 0.00003 0.00005 0.00017 0.00022 1.90997 A2 1.80512 0.00002 0.00018 0.00001 0.00019 1.80531 A3 1.90568 -0.00002 -0.00010 -0.00003 -0.00013 1.90556 A4 1.78535 -0.00002 -0.00008 -0.00009 -0.00017 1.78519 A5 1.91534 -0.00001 -0.00009 -0.00003 -0.00012 1.91522 A6 2.13134 0.00000 0.00006 -0.00001 0.00005 2.13139 A7 2.05425 -0.00002 0.00005 -0.00004 0.00001 2.05427 A8 2.15132 0.00003 -0.00004 0.00004 -0.00000 2.15132 A9 2.07750 -0.00001 -0.00001 -0.00000 -0.00001 2.07750 A10 2.10173 0.00001 -0.00001 0.00001 -0.00000 2.10173 A11 2.06874 -0.00000 0.00002 -0.00001 0.00001 2.06875 A12 2.11266 -0.00000 -0.00001 -0.00000 -0.00001 2.11265 A13 2.09703 0.00000 0.00001 -0.00000 0.00000 2.09703 A14 2.08937 -0.00000 0.00000 -0.00000 0.00000 2.08937 A15 2.09679 -0.00000 -0.00001 0.00001 -0.00000 2.09678 A16 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A17 2.09702 -0.00000 -0.00001 0.00000 -0.00001 2.09701 A18 2.09541 0.00000 0.00001 -0.00001 0.00001 2.09541 A19 2.09815 0.00000 -0.00001 0.00001 -0.00000 2.09815 A20 2.09647 -0.00000 -0.00000 0.00001 0.00000 2.09647 A21 2.08854 -0.00000 0.00001 -0.00001 -0.00000 2.08854 A22 2.10117 0.00000 0.00001 -0.00001 0.00000 2.10117 A23 2.09776 0.00001 -0.00002 0.00002 -0.00000 2.09775 A24 2.08417 -0.00001 0.00001 -0.00001 0.00000 2.08417 A25 2.10612 0.00002 0.00009 0.00004 0.00013 2.10625 A26 2.09534 -0.00002 -0.00002 -0.00008 -0.00011 2.09523 A27 2.07908 0.00000 -0.00006 0.00005 -0.00001 2.07907 A28 2.10119 0.00000 0.00002 -0.00002 0.00001 2.10120 A29 2.09156 0.00001 0.00002 0.00002 0.00004 2.09160 A30 2.09043 -0.00001 -0.00004 -0.00001 -0.00005 2.09038 A31 2.09709 0.00000 0.00002 -0.00000 0.00001 2.09711 A32 2.08950 -0.00001 -0.00000 -0.00003 -0.00004 2.08946 A33 2.09659 0.00000 -0.00002 0.00004 0.00002 2.09661 A34 2.09154 -0.00000 -0.00003 0.00001 -0.00002 2.09152 A35 2.09587 0.00001 0.00002 0.00002 0.00003 2.09591 A36 2.09577 -0.00000 0.00001 -0.00002 -0.00001 2.09576 A37 2.09621 -0.00000 0.00002 -0.00001 0.00000 2.09622 A38 2.09722 0.00000 -0.00002 0.00001 -0.00001 2.09721 A39 2.08974 0.00000 0.00001 -0.00000 0.00001 2.08975 A40 2.10116 0.00000 0.00003 -0.00003 0.00001 2.10117 A41 2.09499 -0.00000 0.00000 0.00001 0.00001 2.09500 A42 2.08702 -0.00000 -0.00003 0.00002 -0.00002 2.08700 A43 2.03852 -0.00002 0.00005 -0.00003 0.00002 2.03854 A44 2.17049 0.00002 -0.00003 0.00003 -0.00000 2.17049 A45 2.07407 -0.00001 -0.00002 0.00000 -0.00002 2.07406 A46 2.10754 0.00000 0.00002 -0.00002 0.00001 2.10755 A47 2.07262 -0.00000 -0.00000 -0.00001 -0.00002 2.07260 A48 2.10288 0.00000 -0.00002 0.00003 0.00001 2.10288 A49 2.09376 0.00000 -0.00002 0.00002 0.00000 2.09376 A50 2.09340 -0.00000 0.00000 -0.00001 -0.00001 2.09339 A51 2.09600 -0.00000 0.00001 -0.00001 0.00001 2.09600 A52 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A53 2.09659 0.00000 0.00000 0.00001 0.00001 2.09660 A54 2.09468 -0.00000 -0.00000 -0.00000 -0.00001 2.09467 A55 2.09579 0.00000 0.00001 -0.00001 0.00000 2.09579 A56 2.09550 -0.00000 -0.00001 -0.00000 -0.00001 2.09549 A57 2.09189 0.00000 -0.00001 0.00002 0.00001 2.09189 A58 2.10320 0.00000 -0.00000 0.00001 0.00001 2.10321 A59 2.09553 0.00000 0.00000 -0.00001 -0.00000 2.09553 A60 2.08439 -0.00000 -0.00001 0.00000 -0.00001 2.08439 A61 2.06825 0.00001 -0.00002 0.00007 0.00004 2.06829 A62 2.05448 -0.00001 -0.00010 0.00004 -0.00006 2.05442 A63 2.04633 -0.00000 -0.00006 0.00008 0.00003 2.04636 D1 -1.60364 0.00000 0.00072 0.00001 0.00073 -1.60291 D2 1.52201 0.00000 0.00081 0.00010 0.00091 1.52292 D3 2.78696 0.00000 0.00071 0.00005 0.00076 2.78771 D4 -0.37057 0.00000 0.00080 0.00013 0.00093 -0.36964 D5 0.49294 -0.00000 0.00058 0.00007 0.00064 0.49359 D6 -2.66459 -0.00000 0.00066 0.00015 0.00082 -2.66377 D7 0.45944 -0.00002 -0.00073 -0.00002 -0.00075 0.45870 D8 -2.76091 -0.00001 -0.00069 0.00009 -0.00060 -2.76150 D9 2.36527 0.00001 -0.00055 0.00001 -0.00054 2.36474 D10 -0.85508 0.00002 -0.00051 0.00013 -0.00039 -0.85547 D11 -1.63122 0.00000 -0.00058 -0.00007 -0.00066 -1.63188 D12 1.43161 0.00000 -0.00055 0.00004 -0.00050 1.43111 D13 -1.79491 0.00001 0.00015 0.00017 0.00032 -1.79459 D14 1.36166 0.00002 0.00030 0.00022 0.00052 1.36218 D15 2.50391 -0.00001 0.00007 0.00001 0.00008 2.50399 D16 -0.62271 -0.00001 0.00022 0.00007 0.00028 -0.62243 D17 0.35680 0.00001 0.00022 0.00013 0.00036 0.35715 D18 -2.76982 0.00001 0.00037 0.00018 0.00056 -2.76926 D19 0.82521 -0.00001 -0.00061 -0.00034 -0.00094 0.82427 D20 -2.82444 -0.00000 -0.00100 0.00008 -0.00092 -2.82537 D21 2.91836 0.00001 -0.00066 -0.00016 -0.00082 2.91754 D22 -0.73130 0.00001 -0.00106 0.00025 -0.00081 -0.73210 D23 -1.27926 -0.00002 -0.00081 -0.00032 -0.00113 -1.28039 D24 1.35427 -0.00002 -0.00121 0.00010 -0.00111 1.35316 D25 3.12650 0.00000 0.00014 0.00004 0.00018 3.12668 D26 -0.02626 0.00000 0.00019 -0.00009 0.00010 -0.02616 D27 0.00015 -0.00000 0.00006 -0.00004 0.00001 0.00016 D28 3.13057 -0.00000 0.00011 -0.00017 -0.00006 3.13051 D29 -3.11933 -0.00000 -0.00019 0.00003 -0.00016 -3.11949 D30 0.03708 -0.00000 -0.00016 -0.00005 -0.00022 0.03686 D31 0.00612 0.00000 -0.00010 0.00011 0.00001 0.00614 D32 -3.12065 0.00000 -0.00008 0.00003 -0.00005 -3.12069 D33 -0.00659 -0.00000 0.00002 -0.00004 -0.00003 -0.00661 D34 3.13477 -0.00000 0.00002 -0.00004 -0.00002 3.13476 D35 -3.13673 -0.00000 -0.00004 0.00009 0.00005 -3.13668 D36 0.00463 0.00000 -0.00004 0.00009 0.00006 0.00469 D37 0.00676 0.00000 -0.00005 0.00005 0.00001 0.00677 D38 -3.13861 -0.00000 0.00006 -0.00010 -0.00005 -3.13866 D39 -3.13460 0.00000 -0.00005 0.00005 -0.00000 -3.13460 D40 0.00321 -0.00000 0.00005 -0.00011 -0.00006 0.00315 D41 -0.00050 0.00000 0.00000 0.00002 0.00002 -0.00047 D42 3.13308 -0.00000 0.00007 -0.00009 -0.00002 3.13306 D43 -3.13831 0.00000 -0.00010 0.00018 0.00008 -3.13823 D44 -0.00474 0.00000 -0.00003 0.00007 0.00004 -0.00470 D45 -0.00598 -0.00000 0.00007 -0.00010 -0.00003 -0.00601 D46 3.12090 -0.00000 0.00005 -0.00002 0.00003 3.12093 D47 -3.13959 -0.00000 0.00000 0.00001 0.00001 -3.13958 D48 -0.01271 -0.00000 -0.00002 0.00009 0.00007 -0.01264 D49 3.06637 0.00000 0.00006 0.00000 0.00006 3.06644 D50 -0.07285 -0.00000 -0.00001 -0.00004 -0.00005 -0.07290 D51 0.00282 -0.00000 0.00003 -0.00011 -0.00008 0.00273 D52 -3.13641 -0.00000 -0.00004 -0.00015 -0.00020 -3.13660 D53 -3.05566 0.00000 -0.00006 0.00020 0.00014 -3.05552 D54 0.09144 -0.00000 -0.00016 0.00009 -0.00007 0.09137 D55 0.00839 0.00001 -0.00002 0.00031 0.00030 0.00868 D56 -3.12770 0.00000 -0.00012 0.00021 0.00009 -3.12761 D57 -0.00957 -0.00000 -0.00004 -0.00008 -0.00012 -0.00969 D58 3.13436 -0.00000 -0.00002 -0.00005 -0.00007 3.13429 D59 3.12966 0.00000 0.00003 -0.00003 -0.00001 3.12965 D60 -0.00960 0.00000 0.00005 -0.00001 0.00005 -0.00955 D61 0.00510 0.00000 0.00005 0.00006 0.00011 0.00521 D62 -3.13767 0.00000 0.00004 0.00000 0.00005 -3.13763 D63 -3.13883 0.00000 0.00002 0.00003 0.00006 -3.13878 D64 0.00157 -0.00000 0.00002 -0.00003 -0.00001 0.00157 D65 0.00608 0.00000 -0.00004 0.00014 0.00010 0.00618 D66 -3.14059 -0.00000 0.00003 -0.00015 -0.00012 -3.14070 D67 -3.13433 0.00000 -0.00003 0.00020 0.00017 -3.13416 D68 0.00219 -0.00000 0.00004 -0.00009 -0.00005 0.00214 D69 -0.01288 -0.00000 0.00002 -0.00033 -0.00031 -0.01318 D70 3.12323 -0.00000 0.00013 -0.00023 -0.00010 3.12313 D71 3.13377 -0.00000 -0.00005 -0.00004 -0.00009 3.13368 D72 -0.01331 0.00000 0.00005 0.00007 0.00012 -0.01319 D73 3.13736 0.00000 0.00019 0.00008 0.00027 3.13762 D74 -0.02271 0.00001 0.00012 0.00010 0.00022 -0.02249 D75 -0.01835 -0.00000 0.00005 0.00003 0.00008 -0.01827 D76 3.10477 0.00000 -0.00002 0.00006 0.00003 3.10480 D77 3.13971 -0.00000 -0.00026 0.00006 -0.00020 3.13951 D78 0.01005 -0.00000 -0.00015 -0.00012 -0.00028 0.00978 D79 0.01338 0.00000 -0.00011 0.00011 0.00001 0.01339 D80 -3.11628 0.00000 -0.00000 -0.00007 -0.00007 -3.11635 D81 0.01103 -0.00000 0.00004 -0.00011 -0.00007 0.01096 D82 -3.13962 -0.00000 -0.00002 -0.00008 -0.00010 -3.13971 D83 -3.11178 -0.00000 0.00011 -0.00014 -0.00002 -3.11180 D84 0.02077 -0.00000 0.00006 -0.00011 -0.00005 0.02072 D85 0.00155 0.00000 -0.00007 0.00004 -0.00003 0.00152 D86 3.13369 0.00000 -0.00013 0.00015 0.00002 3.13371 D87 -3.13098 0.00000 -0.00002 0.00002 0.00000 -3.13098 D88 0.00116 0.00000 -0.00007 0.00012 0.00005 0.00121 D89 -0.00645 0.00000 0.00001 0.00010 0.00011 -0.00633 D90 3.12987 0.00000 -0.00010 0.00021 0.00011 3.12998 D91 -3.13860 0.00000 0.00007 -0.00001 0.00006 -3.13854 D92 -0.00229 0.00000 -0.00004 0.00010 0.00006 -0.00223 D93 -0.00112 -0.00000 0.00007 -0.00018 -0.00010 -0.00122 D94 3.12862 -0.00000 -0.00003 0.00001 -0.00002 3.12859 D95 -3.13744 -0.00000 0.00019 -0.00028 -0.00010 -3.13754 D96 -0.00771 -0.00000 0.00008 -0.00010 -0.00002 -0.00773 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004225 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-4.445337D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.204927 0.016252 -0.075592 2 6 0 0.047607 -0.136003 1.752148 3 6 0 1.170080 -0.581055 2.469161 4 6 0 1.119299 -0.700200 3.858521 5 6 0 -0.048318 -0.369443 4.548410 6 6 0 -1.168857 0.073594 3.843142 7 6 0 -1.124144 0.186796 2.453231 8 1 0 -2.008352 0.513871 1.916632 9 1 0 -2.083224 0.324962 4.374163 10 1 0 -0.086969 -0.459668 5.630957 11 1 0 1.992803 -1.051887 4.401336 12 1 0 2.069264 -0.838621 1.917473 13 6 0 0.736930 1.720691 -0.503029 14 6 0 1.467620 2.492349 0.411174 15 6 0 1.945755 3.751611 0.048240 16 6 0 1.709244 4.248621 -1.235021 17 6 0 0.987177 3.484806 -2.153342 18 6 0 0.496178 2.230416 -1.787962 19 1 0 -0.079428 1.650632 -2.503829 20 1 0 0.800718 3.866130 -3.153831 21 1 0 2.085439 5.228277 -1.517769 22 1 0 2.505155 4.343430 0.767875 23 1 0 1.664710 2.107307 1.407094 24 6 0 -1.572448 -0.007289 -0.669110 25 6 0 -2.035587 -1.204727 -1.228214 26 6 0 -3.347424 -1.315296 -1.692645 27 6 0 -4.209456 -0.220134 -1.614131 28 6 0 -3.755460 0.984917 -1.072069 29 6 0 -2.444886 1.091434 -0.602970 30 1 0 -2.099048 2.037698 -0.194423 31 1 0 -4.420694 1.843223 -1.019207 32 1 0 -5.229176 -0.301059 -1.981658 33 1 0 -3.693637 -2.251708 -2.122720 34 1 0 -1.348195 -2.044278 -1.310521 35 6 0 1.346082 -1.089597 -0.625939 36 1 0 1.287726 -2.114718 -0.271213 37 1 0 1.770837 -0.928244 -1.611858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840806 0.000000 3 C 2.786407 1.404323 0.000000 4 C 4.102027 2.429742 1.395384 0.000000 5 C 4.646966 2.807628 2.419205 1.395950 0.000000 6 C 4.152956 2.428161 2.790522 2.415502 1.396171 7 C 2.861898 1.403109 2.419362 2.791888 2.420038 8 H 3.019137 2.162489 3.406844 3.876481 3.398270 9 H 5.013109 3.409969 3.877356 3.401911 2.157175 10 H 5.733795 3.894614 3.404682 2.157421 1.086987 11 H 4.937642 3.411866 2.152175 1.086896 2.157206 12 H 2.859872 2.146649 1.085924 2.165470 3.409708 13 C 1.835985 3.001384 3.784120 5.003003 5.522890 14 C 2.821771 3.274581 3.710748 4.711465 5.254012 15 C 4.122951 4.649711 5.023397 5.917761 6.419575 16 C 4.638986 5.559599 6.110436 7.126222 7.606813 17 C 4.118231 5.407949 6.158914 7.326270 7.800062 18 C 2.814172 4.281768 5.146028 6.392148 6.870615 19 H 2.940815 4.617526 5.592166 6.887877 7.335922 20 H 4.965086 6.375961 7.178573 8.374123 8.830937 21 H 5.725505 6.604591 7.105057 8.061313 8.525604 22 H 4.972621 5.203235 5.378415 6.075434 6.559256 23 H 2.949888 2.786849 2.932565 3.766838 4.351623 24 C 1.874002 2.916100 4.207067 5.312728 5.447628 25 C 2.799862 3.790043 4.933137 6.006889 6.165738 26 C 4.123964 4.978310 6.186080 7.151602 7.122466 27 C 4.680787 5.427845 6.763353 7.653497 7.437358 28 C 4.197135 4.867852 6.265263 7.135377 6.867822 29 C 2.907861 3.642212 5.030227 5.984837 5.866381 30 H 3.067355 3.622463 4.963843 5.854929 5.700376 31 H 5.062075 5.618137 7.021580 7.807224 7.417003 32 H 5.767430 6.466297 7.799914 8.635400 8.335932 33 H 4.953098 5.786857 6.894359 7.832418 7.831683 34 H 2.860597 3.869072 4.771658 5.883372 6.230717 35 C 1.681671 2.872400 3.141534 4.507044 5.407112 36 H 2.398281 3.089854 3.142548 4.368516 5.297147 37 H 2.388358 3.861827 4.139585 5.513760 6.447518 6 7 8 9 10 6 C 0.000000 7 C 1.395230 0.000000 8 H 2.147100 1.084777 0.000000 9 H 1.086847 2.151489 2.465918 0.000000 10 H 2.156649 3.404642 4.293682 2.486003 0.000000 11 H 3.402115 3.878764 4.963326 4.302378 2.487598 12 H 3.876308 3.396523 4.296067 4.963104 4.310789 13 C 5.023360 3.815220 3.853277 5.804165 6.561902 14 C 4.957800 4.025271 4.273542 5.745550 6.194940 15 C 6.134320 5.283575 5.441398 6.832877 7.282414 16 C 7.176492 6.174926 6.140178 7.825654 8.516808 17 C 7.227909 6.046078 5.862110 7.875297 8.792495 18 C 6.255681 4.978909 4.789907 6.946643 7.913088 19 H 6.630078 5.273205 4.955144 7.285559 8.404056 20 H 8.198791 6.977229 6.696126 8.804980 9.832243 21 H 8.117916 7.175430 7.125999 8.725544 9.390227 22 H 6.417719 5.769735 6.029669 7.085663 7.310159 23 H 4.254341 3.544076 4.036094 5.101692 5.243926 24 C 4.530987 3.160326 2.673515 5.079949 6.488616 25 C 5.301318 4.039814 3.583905 5.807654 7.169410 26 C 6.109019 4.938374 4.262141 6.410523 8.062122 27 C 6.254067 5.121345 4.224915 6.377904 8.339279 28 C 5.628527 4.470857 3.493795 5.735273 7.776581 29 C 4.736260 3.450086 2.621552 5.048775 6.843065 30 H 4.585290 3.374366 2.605153 4.879107 6.649838 31 H 6.111339 5.066440 4.025633 6.071023 8.264935 32 H 7.110193 6.062799 5.121961 7.119366 9.188001 33 H 6.882808 5.786874 5.177352 7.172317 8.737217 34 H 5.574745 4.381063 4.170665 6.202354 7.230891 35 C 5.258385 4.148793 4.504221 6.225925 6.449743 36 H 5.267962 4.305424 4.749766 6.236574 6.282084 37 H 6.277141 5.113626 5.367700 7.228883 7.491953 11 12 13 14 15 11 H 0.000000 12 H 2.494174 0.000000 13 C 5.772105 3.766168 0.000000 14 C 5.362725 3.704899 1.401831 0.000000 15 C 6.482688 4.957773 2.426889 1.395018 0.000000 16 C 7.742371 5.995654 2.805644 2.419262 1.396322 17 C 8.034717 6.036098 2.428633 2.791512 2.415993 18 C 7.163854 5.062000 1.403152 2.418368 2.790509 19 H 7.699289 5.510097 2.162071 3.405743 3.876665 20 H 9.093322 7.032924 3.410825 3.878310 3.402570 21 H 8.630460 6.971973 3.892471 3.404089 2.156951 22 H 6.524875 5.325902 3.408897 2.151794 1.086763 23 H 4.365048 3.017059 2.158430 1.085799 2.151559 24 C 6.285828 4.543522 2.889070 4.081325 5.198237 25 C 6.924097 5.184513 4.095218 5.350553 6.484265 26 C 8.107035 6.526920 5.226313 6.489134 7.531399 27 C 8.680189 7.230289 5.428452 6.609736 7.511648 28 C 8.194466 6.796327 4.587673 5.634973 6.435335 29 C 7.023532 5.518632 3.244982 4.277704 5.174780 30 H 6.885476 5.487088 2.870279 3.646173 4.399638 31 H 8.882393 7.611566 5.184838 6.094226 6.731498 32 H 9.667644 8.292130 6.470567 7.640409 8.486710 33 H 8.737189 7.178509 6.167113 7.454211 8.517960 34 H 6.691219 4.853100 4.378901 5.610171 6.803577 35 C 5.068842 2.656111 2.878175 3.731046 4.924572 36 H 4.843496 2.651334 3.881684 4.660802 5.911756 37 H 6.018559 3.543059 3.052101 3.985605 4.968658 16 17 18 19 20 16 C 0.000000 17 C 1.395747 0.000000 18 C 2.418765 1.395735 0.000000 19 H 3.399819 2.150507 1.086249 0.000000 20 H 2.157209 1.086808 2.152650 2.470949 0.000000 21 H 1.086828 2.156345 3.403810 4.296336 2.486494 22 H 2.157326 3.402206 3.877257 4.963394 4.302638 23 H 3.401173 3.877275 3.404263 4.306494 4.964068 24 C 5.403937 4.577046 3.246285 2.888599 5.177753 25 C 6.615346 5.655500 4.303877 3.688743 6.120965 26 C 7.532362 6.483979 5.230147 4.487154 6.796272 27 C 7.425935 6.404867 5.308333 4.620440 6.646057 28 C 6.367206 5.469113 4.487783 4.000791 5.778744 29 C 5.255865 4.462168 3.369175 3.085670 4.973909 30 H 4.524833 3.931447 3.051508 3.092256 4.528786 31 H 6.588525 5.764211 4.991646 4.592144 5.992655 32 H 8.330590 7.280473 6.263031 5.531877 7.422875 33 H 8.499024 7.403955 6.144595 5.332543 7.660963 34 H 6.996728 6.060947 4.680029 4.084864 6.553513 35 C 5.385112 4.836004 3.618718 3.614886 5.589891 36 H 6.449704 5.915015 4.669825 4.586016 6.657116 37 H 5.190927 4.514680 3.410704 3.296921 5.128823 21 22 23 24 25 21 H 0.000000 22 H 2.486621 0.000000 23 H 4.297940 2.472891 0.000000 24 C 6.442943 6.133558 4.388774 0.000000 25 C 7.645275 7.442093 5.621976 1.400340 0.000000 26 C 8.506758 8.504588 6.814990 2.430853 1.396009 27 C 8.325874 8.460856 7.003615 2.809302 2.417450 28 C 7.233316 7.338958 6.065003 2.431540 2.788707 29 C 6.202756 6.079277 4.686272 1.404533 2.414707 30 H 5.425954 5.238426 4.090914 2.164395 3.403832 31 H 7.350981 7.577076 6.556586 3.414596 3.875877 32 H 9.181086 9.431389 8.050437 3.896247 3.403426 33 H 9.471740 9.501390 7.757093 3.413186 2.155329 34 H 8.045051 7.744084 5.805057 2.147329 1.088176 35 C 6.423203 5.727473 3.801966 3.113049 3.436812 36 H 7.490649 6.653534 4.558983 3.574937 3.576079 37 H 6.165272 5.830343 4.282511 3.593673 3.835686 26 27 28 29 30 26 C 0.000000 27 C 1.395938 0.000000 28 C 2.417144 1.397173 0.000000 29 C 2.791829 2.419992 1.396067 0.000000 30 H 3.878876 3.401059 2.149956 1.087167 0.000000 31 H 3.403185 2.157776 1.087207 2.154590 2.471463 32 H 2.157126 1.086946 2.157064 3.404715 4.296707 33 H 1.087058 2.156856 3.403444 3.878868 4.965888 34 H 2.162025 3.406831 3.876571 3.396475 4.297904 35 C 4.818486 5.709335 5.525249 4.373656 4.672804 36 H 4.913671 5.967570 5.973511 4.931720 5.358982 37 H 5.133510 6.022070 5.872947 4.782182 5.077592 31 32 33 34 35 31 H 0.000000 32 H 2.485538 0.000000 33 H 4.302884 2.486525 0.000000 34 H 4.963646 4.307116 2.490742 0.000000 35 C 6.481651 6.759718 5.384202 2.939251 0.000000 36 H 6.986476 6.977463 5.316091 2.834290 1.086328 37 H 6.809355 7.037776 5.645619 3.326363 1.085581 36 37 36 H 0.000000 37 H 1.854304 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.065327 0.041827 0.955336 2 6 0 -1.671655 -0.441565 0.197305 3 6 0 -2.848503 -0.014891 0.833781 4 6 0 -4.096913 -0.333978 0.298286 5 6 0 -4.185183 -1.074945 -0.881481 6 6 0 -3.020033 -1.503244 -1.520449 7 6 0 -1.770170 -1.192472 -0.983858 8 1 0 -0.873777 -1.548246 -1.480493 9 1 0 -3.082691 -2.087212 -2.434939 10 1 0 -5.157653 -1.321169 -1.300072 11 1 0 -5.000439 -0.003265 0.803867 12 1 0 -2.762973 0.556825 1.753050 13 6 0 0.506777 1.622971 0.218095 14 6 0 -0.412233 2.537371 -0.315217 15 6 0 0.019678 3.775019 -0.792455 16 6 0 1.372057 4.117185 -0.731549 17 6 0 2.293236 3.214916 -0.197276 18 6 0 1.865240 1.970670 0.268285 19 1 0 2.591881 1.268299 0.666537 20 1 0 3.346976 3.476086 -0.146540 21 1 0 1.706792 5.083192 -1.100299 22 1 0 -0.701275 4.472879 -1.209914 23 1 0 -1.466863 2.282231 -0.355437 24 6 0 1.145273 -1.194605 0.235915 25 6 0 1.545074 -2.245660 1.070418 26 6 0 2.440482 -3.216028 0.617132 27 6 0 2.957589 -3.137306 -0.677105 28 6 0 2.578299 -2.085453 -1.514861 29 6 0 1.678270 -1.119376 -1.061378 30 1 0 1.399821 -0.298755 -1.717867 31 1 0 2.987308 -2.014866 -2.519723 32 1 0 3.660591 -3.887321 -1.030258 33 1 0 2.740582 -4.027265 1.275562 34 1 0 1.158153 -2.283239 2.086788 35 6 0 -0.271454 0.230291 2.613651 36 1 0 -0.803719 -0.542478 3.161037 37 1 0 0.482207 0.793488 3.155215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3315630 0.3177303 0.2017449 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.7114769341 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.76D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000025 0.000040 0.001100 Ang= 0.13 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) = -1075.55052433 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0080 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 15 0.000015832 0.000009654 0.000006154 2 6 -0.000001836 -0.000008467 -0.000002091 3 6 -0.000001052 -0.000002737 0.000001705 4 6 -0.000002000 0.000000048 -0.000000688 5 6 0.000002545 -0.000000598 -0.000000973 6 6 0.000001005 -0.000002955 -0.000000011 7 6 0.000000225 0.000002990 0.000006699 8 1 -0.000002090 -0.000001783 0.000002140 9 1 0.000000332 -0.000000419 0.000000110 10 1 0.000000187 -0.000000234 -0.000000382 11 1 0.000000786 0.000000550 -0.000000506 12 1 0.000000503 0.000000333 -0.000000086 13 6 0.000002754 -0.000000647 -0.000007679 14 6 -0.000008272 0.000000631 -0.000008440 15 6 0.000000557 0.000000276 -0.000003399 16 6 0.000001981 0.000000040 0.000003704 17 6 -0.000005896 0.000003321 0.000002222 18 6 0.000006214 -0.000006519 -0.000000569 19 1 -0.000000870 0.000002212 0.000003230 20 1 -0.000001213 0.000000093 0.000000327 21 1 -0.000000811 -0.000000400 -0.000001092 22 1 -0.000000671 -0.000001561 0.000002328 23 1 0.000001587 -0.000000113 0.000004751 24 6 -0.000011850 0.000011049 0.000002587 25 6 0.000004949 -0.000001628 -0.000007177 26 6 -0.000000677 0.000004091 0.000003426 27 6 0.000000477 -0.000002809 0.000001868 28 6 -0.000001996 0.000000164 -0.000002377 29 6 -0.000001035 -0.000002954 -0.000003206 30 1 -0.000001860 0.000000034 -0.000001297 31 1 -0.000000685 -0.000000860 0.000000392 32 1 0.000000238 0.000000160 -0.000000154 33 1 0.000001157 0.000000079 -0.000001295 34 1 0.000000015 -0.000001291 0.000003727 35 6 -0.000003292 0.000002401 -0.000009312 36 1 0.000003530 0.000000925 0.000001634 37 1 0.000001231 -0.000003074 0.000003730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015832 RMS 0.000003763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017639 RMS 0.000003227 Search for a local minimum. Step number 39 out of a maximum of 208 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 20 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -1.21D-07 DEPred=-4.45D-08 R= 2.72D+00 Trust test= 2.72D+00 RLast= 3.67D-03 DXMaxT set to 3.57D-01 ITU= 0 0 0 1 0 1 1 1 1 0 1 -1 0 -1 0 1 -1 1 -1 0 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00135 0.00251 0.00470 0.00645 0.01413 Eigenvalues --- 0.01461 0.01572 0.01707 0.01747 0.01753 Eigenvalues --- 0.01760 0.01762 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01767 0.01767 0.01770 Eigenvalues --- 0.01783 0.01796 0.01800 0.01818 0.01856 Eigenvalues --- 0.01873 0.01925 0.01990 0.02009 0.02297 Eigenvalues --- 0.02329 0.02526 0.05437 0.07590 0.08561 Eigenvalues --- 0.13034 0.14979 0.15445 0.15655 0.15968 Eigenvalues --- 0.15988 0.15993 0.15999 0.16000 0.16003 Eigenvalues --- 0.16004 0.16010 0.16016 0.16035 0.16081 Eigenvalues --- 0.16093 0.16135 0.16234 0.18131 0.21505 Eigenvalues --- 0.21920 0.21988 0.21996 0.22031 0.22037 Eigenvalues --- 0.22189 0.22837 0.23248 0.23492 0.23723 Eigenvalues --- 0.24063 0.24475 0.26528 0.32108 0.34646 Eigenvalues --- 0.34785 0.34801 0.34810 0.34812 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34816 Eigenvalues --- 0.34829 0.34864 0.34914 0.35053 0.35614 Eigenvalues --- 0.36337 0.38282 0.38404 0.38445 0.38786 Eigenvalues --- 0.39895 0.40476 0.40747 0.41685 0.41723 Eigenvalues --- 0.41792 0.41796 0.41877 0.41917 0.41951 Eigenvalues --- 0.42161 0.42310 0.43987 0.48627 0.51219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-7.93982098D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16489 -0.17433 0.02098 -0.01026 -0.00128 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022464 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47862 0.00001 -0.00002 0.00002 -0.00001 3.47861 R2 3.46951 -0.00000 0.00001 -0.00002 -0.00000 3.46950 R3 3.54135 0.00001 -0.00000 0.00005 0.00005 3.54140 R4 3.17790 0.00000 0.00001 0.00000 0.00001 3.17790 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 2.65149 0.00001 0.00000 0.00001 0.00001 2.65150 R7 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R8 2.05210 0.00000 -0.00000 0.00000 -0.00000 2.05210 R9 2.63796 -0.00000 0.00000 -0.00001 -0.00000 2.63796 R10 2.05394 -0.00000 -0.00000 -0.00000 -0.00000 2.05394 R11 2.63838 -0.00000 0.00000 -0.00000 -0.00000 2.63838 R12 2.05411 -0.00000 0.00000 -0.00000 -0.00000 2.05411 R13 2.63660 0.00000 0.00000 -0.00000 0.00000 2.63660 R14 2.05384 0.00000 -0.00000 -0.00000 -0.00000 2.05384 R15 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R16 2.64908 -0.00001 -0.00001 -0.00001 -0.00002 2.64906 R17 2.65157 -0.00001 0.00001 -0.00001 -0.00000 2.65157 R18 2.63620 -0.00000 0.00001 -0.00000 0.00000 2.63621 R19 2.05186 0.00000 0.00000 0.00001 0.00001 2.05187 R20 2.63867 -0.00000 -0.00000 -0.00001 -0.00001 2.63866 R21 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R22 2.63758 0.00000 0.00001 0.00000 0.00001 2.63759 R23 2.05381 -0.00000 -0.00000 -0.00000 -0.00000 2.05381 R24 2.63756 -0.00000 -0.00000 -0.00000 -0.00001 2.63755 R25 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 R26 2.05271 -0.00000 0.00000 -0.00001 -0.00001 2.05271 R27 2.64626 0.00000 0.00000 0.00000 0.00000 2.64626 R28 2.65418 0.00000 0.00000 -0.00000 0.00000 2.65418 R29 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R30 2.05635 0.00000 0.00000 0.00000 0.00000 2.05636 R31 2.63794 -0.00000 -0.00000 -0.00001 -0.00001 2.63793 R32 2.05424 -0.00000 -0.00000 0.00000 0.00000 2.05424 R33 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R34 2.05403 -0.00000 0.00000 -0.00000 -0.00000 2.05403 R35 2.63818 0.00000 -0.00000 0.00000 0.00000 2.63819 R36 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05452 R37 2.05445 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R38 2.05286 -0.00000 -0.00000 -0.00000 -0.00000 2.05286 R39 2.05145 -0.00000 0.00000 -0.00001 -0.00001 2.05144 A1 1.90997 0.00001 0.00003 0.00009 0.00012 1.91009 A2 1.80531 0.00000 0.00003 -0.00002 0.00001 1.80532 A3 1.90556 -0.00001 -0.00002 -0.00003 -0.00005 1.90551 A4 1.78519 -0.00000 -0.00003 -0.00001 -0.00003 1.78515 A5 1.91522 -0.00000 -0.00002 -0.00000 -0.00002 1.91520 A6 2.13139 0.00000 0.00001 -0.00002 -0.00001 2.13138 A7 2.05427 -0.00001 0.00000 -0.00001 -0.00000 2.05426 A8 2.15132 0.00001 -0.00000 0.00002 0.00001 2.15133 A9 2.07750 -0.00001 -0.00000 -0.00001 -0.00001 2.07749 A10 2.10173 0.00000 -0.00000 0.00001 0.00001 2.10174 A11 2.06875 -0.00000 0.00000 -0.00000 -0.00000 2.06875 A12 2.11265 -0.00000 -0.00000 -0.00000 -0.00001 2.11264 A13 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A14 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A15 2.09678 -0.00000 -0.00000 0.00000 0.00000 2.09678 A16 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A17 2.09701 0.00000 -0.00000 0.00000 0.00000 2.09701 A18 2.09541 -0.00000 0.00000 -0.00000 0.00000 2.09541 A19 2.09815 0.00000 -0.00000 0.00000 0.00000 2.09815 A20 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A21 2.08854 -0.00000 -0.00000 -0.00000 -0.00000 2.08854 A22 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A23 2.09775 0.00000 -0.00000 0.00001 0.00000 2.09776 A24 2.08417 -0.00000 0.00000 -0.00001 -0.00001 2.08416 A25 2.10625 0.00000 0.00002 -0.00000 0.00002 2.10627 A26 2.09523 -0.00000 -0.00002 -0.00000 -0.00002 2.09521 A27 2.07907 0.00000 -0.00000 0.00000 0.00000 2.07907 A28 2.10120 0.00000 0.00000 0.00001 0.00001 2.10121 A29 2.09160 0.00000 0.00001 0.00001 0.00001 2.09161 A30 2.09038 -0.00000 -0.00001 -0.00001 -0.00002 2.09036 A31 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A32 2.08946 -0.00000 -0.00001 -0.00001 -0.00002 2.08945 A33 2.09661 0.00000 0.00000 0.00002 0.00002 2.09663 A34 2.09152 -0.00000 -0.00000 -0.00000 -0.00001 2.09151 A35 2.09591 0.00000 0.00000 0.00001 0.00001 2.09592 A36 2.09576 -0.00000 -0.00000 -0.00001 -0.00001 2.09575 A37 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A38 2.09721 0.00000 -0.00000 0.00000 -0.00000 2.09721 A39 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A40 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10116 A41 2.09500 -0.00000 0.00000 -0.00000 0.00000 2.09500 A42 2.08700 0.00000 -0.00000 0.00001 0.00000 2.08701 A43 2.03854 -0.00002 0.00000 -0.00005 -0.00005 2.03849 A44 2.17049 0.00002 -0.00000 0.00005 0.00005 2.17054 A45 2.07406 -0.00000 -0.00000 -0.00000 -0.00000 2.07405 A46 2.10755 -0.00000 0.00000 -0.00000 0.00000 2.10755 A47 2.07260 -0.00000 -0.00000 -0.00000 -0.00001 2.07260 A48 2.10288 0.00000 0.00000 0.00000 0.00001 2.10289 A49 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A50 2.09339 -0.00000 -0.00000 -0.00000 -0.00001 2.09339 A51 2.09600 -0.00000 0.00000 0.00000 0.00000 2.09600 A52 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09187 A53 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A54 2.09467 -0.00000 -0.00000 -0.00000 -0.00000 2.09467 A55 2.09579 -0.00000 0.00000 0.00000 0.00000 2.09579 A56 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09548 A57 2.09189 0.00000 0.00000 -0.00000 0.00000 2.09189 A58 2.10321 0.00000 0.00000 -0.00000 0.00000 2.10321 A59 2.09553 0.00000 -0.00000 0.00001 0.00001 2.09554 A60 2.08439 -0.00000 -0.00000 -0.00001 -0.00001 2.08438 A61 2.06829 -0.00000 0.00000 0.00002 0.00002 2.06831 A62 2.05442 0.00001 -0.00001 0.00005 0.00004 2.05446 A63 2.04636 -0.00000 0.00000 0.00001 0.00001 2.04636 D1 -1.60291 0.00000 0.00013 -0.00005 0.00007 -1.60284 D2 1.52292 0.00000 0.00015 -0.00006 0.00009 1.52301 D3 2.78771 -0.00000 0.00013 -0.00007 0.00006 2.78777 D4 -0.36964 -0.00000 0.00015 -0.00007 0.00008 -0.36956 D5 0.49359 -0.00000 0.00011 -0.00002 0.00009 0.49368 D6 -2.66377 0.00000 0.00013 -0.00002 0.00011 -2.66366 D7 0.45870 -0.00000 -0.00023 0.00000 -0.00023 0.45847 D8 -2.76150 -0.00000 -0.00019 0.00002 -0.00017 -2.76167 D9 2.36474 0.00000 -0.00019 0.00001 -0.00018 2.36455 D10 -0.85547 0.00000 -0.00015 0.00003 -0.00012 -0.85559 D11 -1.63188 0.00000 -0.00021 -0.00002 -0.00023 -1.63211 D12 1.43111 0.00000 -0.00017 -0.00000 -0.00017 1.43093 D13 -1.79459 0.00001 0.00007 0.00014 0.00021 -1.79438 D14 1.36218 0.00001 0.00010 0.00017 0.00027 1.36246 D15 2.50399 -0.00000 0.00003 0.00005 0.00008 2.50407 D16 -0.62243 -0.00000 0.00006 0.00008 0.00015 -0.62228 D17 0.35715 0.00000 0.00008 0.00008 0.00015 0.35731 D18 -2.76926 0.00000 0.00011 0.00011 0.00022 -2.76905 D19 0.82427 -0.00001 -0.00015 -0.00016 -0.00031 0.82396 D20 -2.82537 -0.00000 -0.00016 -0.00000 -0.00016 -2.82553 D21 2.91754 0.00000 -0.00014 -0.00006 -0.00020 2.91734 D22 -0.73210 0.00001 -0.00015 0.00009 -0.00005 -0.73216 D23 -1.28039 -0.00000 -0.00018 -0.00009 -0.00027 -1.28066 D24 1.35316 -0.00000 -0.00020 0.00006 -0.00013 1.35303 D25 3.12668 -0.00000 0.00003 -0.00001 0.00002 3.12669 D26 -0.02616 0.00000 0.00001 0.00005 0.00007 -0.02609 D27 0.00016 -0.00000 0.00000 -0.00001 -0.00000 0.00016 D28 3.13051 0.00000 -0.00001 0.00005 0.00005 3.13056 D29 -3.11949 -0.00000 -0.00002 -0.00004 -0.00006 -3.11956 D30 0.03686 0.00000 -0.00003 0.00002 -0.00001 0.03685 D31 0.00614 -0.00000 0.00000 -0.00004 -0.00004 0.00610 D32 -3.12069 0.00000 -0.00001 0.00002 0.00001 -3.12068 D33 -0.00661 0.00000 -0.00001 0.00004 0.00003 -0.00658 D34 3.13476 0.00000 -0.00000 0.00005 0.00005 3.13480 D35 -3.13668 -0.00000 0.00001 -0.00003 -0.00002 -3.13669 D36 0.00469 0.00000 0.00001 -0.00001 -0.00000 0.00469 D37 0.00677 0.00000 0.00000 -0.00002 -0.00002 0.00675 D38 -3.13866 -0.00000 -0.00001 0.00001 0.00000 -3.13866 D39 -3.13460 -0.00000 -0.00000 -0.00003 -0.00003 -3.13463 D40 0.00315 -0.00000 -0.00001 -0.00000 -0.00001 0.00314 D41 -0.00047 -0.00000 0.00000 -0.00003 -0.00003 -0.00050 D42 3.13306 -0.00000 -0.00000 0.00002 0.00001 3.13307 D43 -3.13823 -0.00000 0.00001 -0.00006 -0.00005 -3.13828 D44 -0.00470 -0.00000 0.00001 -0.00001 -0.00001 -0.00471 D45 -0.00601 0.00000 -0.00001 0.00007 0.00006 -0.00596 D46 3.12093 -0.00000 0.00000 0.00000 0.00001 3.12094 D47 -3.13958 0.00000 0.00000 0.00001 0.00002 -3.13957 D48 -0.01264 -0.00000 0.00001 -0.00005 -0.00003 -0.01267 D49 3.06644 -0.00000 0.00002 -0.00003 -0.00000 3.06643 D50 -0.07290 0.00000 0.00000 0.00005 0.00005 -0.07285 D51 0.00273 -0.00000 -0.00001 -0.00005 -0.00006 0.00267 D52 -3.13660 -0.00000 -0.00004 0.00003 -0.00001 -3.13661 D53 -3.05552 -0.00000 0.00001 -0.00010 -0.00009 -3.05561 D54 0.09137 0.00000 -0.00003 0.00003 0.00000 0.09137 D55 0.00868 -0.00000 0.00005 -0.00008 -0.00003 0.00866 D56 -3.12761 0.00000 0.00001 0.00005 0.00006 -3.12755 D57 -0.00969 0.00000 -0.00002 0.00010 0.00008 -0.00961 D58 3.13429 0.00000 -0.00001 0.00005 0.00004 3.13433 D59 3.12965 0.00000 0.00000 0.00003 0.00003 3.12968 D60 -0.00955 -0.00000 0.00001 -0.00002 -0.00001 -0.00957 D61 0.00521 -0.00000 0.00002 -0.00003 -0.00001 0.00521 D62 -3.13763 -0.00000 0.00001 -0.00002 -0.00001 -3.13764 D63 -3.13878 0.00000 0.00001 0.00002 0.00003 -3.13874 D64 0.00157 0.00000 -0.00000 0.00003 0.00003 0.00159 D65 0.00618 -0.00000 0.00002 -0.00010 -0.00008 0.00610 D66 -3.14070 -0.00000 -0.00002 0.00001 -0.00001 -3.14072 D67 -3.13416 -0.00000 0.00003 -0.00011 -0.00008 -3.13424 D68 0.00214 -0.00000 -0.00001 0.00000 -0.00000 0.00213 D69 -0.01318 0.00000 -0.00006 0.00016 0.00010 -0.01308 D70 3.12313 -0.00000 -0.00001 0.00003 0.00001 3.12315 D71 3.13368 0.00000 -0.00002 0.00005 0.00003 3.13371 D72 -0.01319 -0.00000 0.00003 -0.00008 -0.00006 -0.01325 D73 3.13762 0.00000 0.00004 -0.00001 0.00003 3.13766 D74 -0.02249 0.00000 0.00003 0.00008 0.00011 -0.02238 D75 -0.01827 -0.00000 0.00001 -0.00004 -0.00003 -0.01830 D76 3.10480 0.00000 0.00000 0.00005 0.00005 3.10486 D77 3.13951 -0.00000 -0.00003 -0.00004 -0.00007 3.13945 D78 0.00978 -0.00000 -0.00004 -0.00000 -0.00005 0.00973 D79 0.01339 0.00000 0.00000 -0.00000 -0.00000 0.01338 D80 -3.11635 0.00000 -0.00001 0.00003 0.00002 -3.11633 D81 0.01096 0.00000 -0.00001 0.00004 0.00003 0.01099 D82 -3.13971 0.00000 -0.00002 0.00001 -0.00000 -3.13972 D83 -3.11180 -0.00000 -0.00000 -0.00005 -0.00005 -3.11185 D84 0.02072 -0.00000 -0.00001 -0.00008 -0.00008 0.02063 D85 0.00152 0.00000 -0.00001 -0.00000 -0.00001 0.00151 D86 3.13371 -0.00000 0.00000 -0.00005 -0.00004 3.13367 D87 -3.13098 0.00000 0.00000 0.00003 0.00003 -3.13096 D88 0.00121 -0.00000 0.00001 -0.00002 -0.00001 0.00120 D89 -0.00633 -0.00000 0.00002 -0.00004 -0.00002 -0.00635 D90 3.12998 -0.00000 0.00002 -0.00003 -0.00001 3.12996 D91 -3.13854 0.00000 0.00001 0.00000 0.00001 -3.13852 D92 -0.00223 0.00000 0.00001 0.00001 0.00002 -0.00221 D93 -0.00122 0.00000 -0.00002 0.00004 0.00002 -0.00119 D94 3.12859 -0.00000 -0.00000 0.00001 0.00001 3.12860 D95 -3.13754 -0.00000 -0.00002 0.00003 0.00002 -3.13752 D96 -0.00773 -0.00000 -0.00000 0.00000 0.00000 -0.00773 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000890 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-7.164547D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8408 -DE/DX = 0.0 ! ! R2 R(1,13) 1.836 -DE/DX = 0.0 ! ! R3 R(1,24) 1.874 -DE/DX = 0.0 ! ! R4 R(1,35) 1.6817 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4043 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4031 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3954 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0859 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3959 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3962 -DE/DX = 0.0 ! ! R12 R(5,10) 1.087 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3952 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0848 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4018 -DE/DX = 0.0 ! ! R17 R(13,18) 1.4032 -DE/DX = 0.0 ! ! R18 R(14,15) 1.395 -DE/DX = 0.0 ! ! R19 R(14,23) 1.0858 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3963 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0868 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3957 -DE/DX = 0.0 ! ! R23 R(16,21) 1.0868 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3957 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0868 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0862 -DE/DX = 0.0 ! ! R27 R(24,25) 1.4003 -DE/DX = 0.0 ! ! R28 R(24,29) 1.4045 -DE/DX = 0.0 ! ! R29 R(25,26) 1.396 -DE/DX = 0.0 ! ! R30 R(25,34) 1.0882 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3959 -DE/DX = 0.0 ! ! R32 R(26,33) 1.0871 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3972 -DE/DX = 0.0 ! ! R34 R(27,32) 1.0869 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3961 -DE/DX = 0.0 ! ! R36 R(28,31) 1.0872 -DE/DX = 0.0 ! ! R37 R(29,30) 1.0872 -DE/DX = 0.0 ! ! R38 R(35,36) 1.0863 -DE/DX = 0.0 ! ! R39 R(35,37) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.4331 -DE/DX = 0.0 ! ! A2 A(2,1,24) 103.4366 -DE/DX = 0.0 ! ! A3 A(2,1,35) 109.1804 -DE/DX = 0.0 ! ! A4 A(13,1,24) 102.2836 -DE/DX = 0.0 ! ! A5 A(13,1,35) 109.734 -DE/DX = 0.0 ! ! A6 A(24,1,35) 122.1195 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.7007 -DE/DX = 0.0 ! ! A8 A(1,2,7) 123.2614 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.0319 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4205 -DE/DX = 0.0 ! ! A11 A(2,3,12) 118.5304 -DE/DX = 0.0 ! ! A12 A(4,3,12) 121.0459 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1511 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7121 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1367 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7914 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1499 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0584 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2149 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1189 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6646 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.3882 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.1924 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4141 -DE/DX = 0.0 ! ! A25 A(1,13,14) 120.6794 -DE/DX = 0.0 ! ! A26 A(1,13,18) 120.0478 -DE/DX = 0.0 ! ! A27 A(14,13,18) 119.1219 -DE/DX = 0.0 ! ! A28 A(13,14,15) 120.3899 -DE/DX = 0.0 ! ! A29 A(13,14,23) 119.8398 -DE/DX = 0.0 ! ! A30 A(15,14,23) 119.7701 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.1555 -DE/DX = 0.0 ! ! A32 A(14,15,22) 119.7175 -DE/DX = 0.0 ! ! A33 A(16,15,22) 120.1269 -DE/DX = 0.0 ! ! A34 A(15,16,17) 119.8353 -DE/DX = 0.0 ! ! A35 A(15,16,21) 120.0865 -DE/DX = 0.0 ! ! A36 A(17,16,21) 120.0782 -DE/DX = 0.0 ! ! A37 A(16,17,18) 120.1044 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.1611 -DE/DX = 0.0 ! ! A39 A(18,17,20) 119.7338 -DE/DX = 0.0 ! ! A40 A(13,18,17) 120.3879 -DE/DX = 0.0 ! ! A41 A(13,18,19) 120.0349 -DE/DX = 0.0 ! ! A42 A(17,18,19) 119.5765 -DE/DX = 0.0 ! ! A43 A(1,24,25) 116.7997 -DE/DX = 0.0 ! ! A44 A(1,24,29) 124.3599 -DE/DX = 0.0 ! ! A45 A(25,24,29) 118.8348 -DE/DX = 0.0 ! ! A46 A(24,25,26) 120.7536 -DE/DX = 0.0 ! ! A47 A(24,25,34) 118.7514 -DE/DX = 0.0 ! ! A48 A(26,25,34) 120.4864 -DE/DX = 0.0 ! ! A49 A(25,26,27) 119.9634 -DE/DX = 0.0 ! ! A50 A(25,26,33) 119.9425 -DE/DX = 0.0 ! ! A51 A(27,26,33) 120.0921 -DE/DX = 0.0 ! ! A52 A(26,27,28) 119.8557 -DE/DX = 0.0 ! ! A53 A(26,27,32) 120.1262 -DE/DX = 0.0 ! ! A54 A(28,27,32) 120.0159 -DE/DX = 0.0 ! ! A55 A(27,28,29) 120.0801 -DE/DX = 0.0 ! ! A56 A(27,28,31) 120.0625 -DE/DX = 0.0 ! ! A57 A(29,28,31) 119.8567 -DE/DX = 0.0 ! ! A58 A(24,29,28) 120.5049 -DE/DX = 0.0 ! ! A59 A(24,29,30) 120.065 -DE/DX = 0.0 ! ! A60 A(28,29,30) 119.4267 -DE/DX = 0.0 ! ! A61 A(1,35,36) 118.5042 -DE/DX = 0.0 ! ! A62 A(1,35,37) 117.7094 -DE/DX = 0.0 ! ! A63 A(36,35,37) 117.2475 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -91.84 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 87.2567 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 159.7243 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) -21.179 -DE/DX = 0.0 ! ! D5 D(35,1,2,3) 28.2806 -DE/DX = 0.0 ! ! D6 D(35,1,2,7) -152.6227 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 26.2814 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) -158.2225 -DE/DX = 0.0 ! ! D9 D(24,1,13,14) 135.4894 -DE/DX = 0.0 ! ! D10 D(24,1,13,18) -49.0145 -DE/DX = 0.0 ! ! D11 D(35,1,13,14) -93.4996 -DE/DX = 0.0 ! ! D12 D(35,1,13,18) 81.9964 -DE/DX = 0.0 ! ! D13 D(2,1,24,25) -102.8223 -DE/DX = 0.0 ! ! D14 D(2,1,24,29) 78.0473 -DE/DX = 0.0 ! ! D15 D(13,1,24,25) 143.4679 -DE/DX = 0.0 ! ! D16 D(13,1,24,29) -35.6625 -DE/DX = 0.0 ! ! D17 D(35,1,24,25) 20.4634 -DE/DX = 0.0 ! ! D18 D(35,1,24,29) -158.667 -DE/DX = 0.0 ! ! D19 D(2,1,35,36) 47.2271 -DE/DX = 0.0 ! ! D20 D(2,1,35,37) -161.8818 -DE/DX = 0.0 ! ! D21 D(13,1,35,36) 167.1625 -DE/DX = 0.0 ! ! D22 D(13,1,35,37) -41.9464 -DE/DX = 0.0 ! ! D23 D(24,1,35,36) -73.3608 -DE/DX = 0.0 ! ! D24 D(24,1,35,37) 77.5303 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 179.1453 -DE/DX = 0.0 ! ! D26 D(1,2,3,12) -1.4988 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) 0.0092 -DE/DX = 0.0 ! ! D28 D(7,2,3,12) 179.3651 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) -178.7337 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) 2.1121 -DE/DX = 0.0 ! ! D31 D(3,2,7,6) 0.3516 -DE/DX = 0.0 ! ! D32 D(3,2,7,8) -178.8026 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -0.3788 -DE/DX = 0.0 ! ! D34 D(2,3,4,11) 179.6082 -DE/DX = 0.0 ! ! D35 D(12,3,4,5) -179.7183 -DE/DX = 0.0 ! ! D36 D(12,3,4,11) 0.2687 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 0.3876 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) -179.8322 -DE/DX = 0.0 ! ! D39 D(11,4,5,6) -179.5994 -DE/DX = 0.0 ! ! D40 D(11,4,5,10) 0.1808 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -0.0272 -DE/DX = 0.0 ! ! D42 D(4,5,6,9) 179.511 -DE/DX = 0.0 ! ! D43 D(10,5,6,7) -179.8075 -DE/DX = 0.0 ! ! D44 D(10,5,6,9) -0.2693 -DE/DX = 0.0 ! ! D45 D(5,6,7,2) -0.3446 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 178.8161 -DE/DX = 0.0 ! ! D47 D(9,6,7,2) -179.8849 -DE/DX = 0.0 ! ! D48 D(9,6,7,8) -0.7242 -DE/DX = 0.0 ! ! D49 D(1,13,14,15) 175.6939 -DE/DX = 0.0 ! ! D50 D(1,13,14,23) -4.1769 -DE/DX = 0.0 ! ! D51 D(18,13,14,15) 0.1566 -DE/DX = 0.0 ! ! D52 D(18,13,14,23) -179.7141 -DE/DX = 0.0 ! ! D53 D(1,13,18,17) -175.0685 -DE/DX = 0.0 ! ! D54 D(1,13,18,19) 5.2351 -DE/DX = 0.0 ! ! D55 D(14,13,18,17) 0.4975 -DE/DX = 0.0 ! ! D56 D(14,13,18,19) -179.1988 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) -0.5551 -DE/DX = 0.0 ! ! D58 D(13,14,15,22) 179.5818 -DE/DX = 0.0 ! ! D59 D(23,14,15,16) 179.3157 -DE/DX = 0.0 ! ! D60 D(23,14,15,22) -0.5474 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.2988 -DE/DX = 0.0 ! ! D62 D(14,15,16,21) -179.7728 -DE/DX = 0.0 ! ! D63 D(22,15,16,17) -179.8387 -DE/DX = 0.0 ! ! D64 D(22,15,16,21) 0.0897 -DE/DX = 0.0 ! ! D65 D(15,16,17,18) 0.3543 -DE/DX = 0.0 ! ! D66 D(15,16,17,20) -179.9491 -DE/DX = 0.0 ! ! D67 D(21,16,17,18) -179.5741 -DE/DX = 0.0 ! ! D68 D(21,16,17,20) 0.1225 -DE/DX = 0.0 ! ! D69 D(16,17,18,13) -0.7554 -DE/DX = 0.0 ! ! D70 D(16,17,18,19) 178.9424 -DE/DX = 0.0 ! ! D71 D(20,17,18,13) 179.5467 -DE/DX = 0.0 ! ! D72 D(20,17,18,19) -0.7555 -DE/DX = 0.0 ! ! D73 D(1,24,25,26) 179.7725 -DE/DX = 0.0 ! ! D74 D(1,24,25,34) -1.2884 -DE/DX = 0.0 ! ! D75 D(29,24,25,26) -1.0469 -DE/DX = 0.0 ! ! D76 D(29,24,25,34) 177.8922 -DE/DX = 0.0 ! ! D77 D(1,24,29,28) 179.8809 -DE/DX = 0.0 ! ! D78 D(1,24,29,30) 0.5602 -DE/DX = 0.0 ! ! D79 D(25,24,29,28) 0.767 -DE/DX = 0.0 ! ! D80 D(25,24,29,30) -178.5537 -DE/DX = 0.0 ! ! D81 D(24,25,26,27) 0.6278 -DE/DX = 0.0 ! ! D82 D(24,25,26,33) -179.8923 -DE/DX = 0.0 ! ! D83 D(34,25,26,27) -178.2929 -DE/DX = 0.0 ! ! D84 D(34,25,26,33) 1.187 -DE/DX = 0.0 ! ! D85 D(25,26,27,28) 0.087 -DE/DX = 0.0 ! ! D86 D(25,26,27,32) 179.5485 -DE/DX = 0.0 ! ! D87 D(33,26,27,28) -179.3921 -DE/DX = 0.0 ! ! D88 D(33,26,27,32) 0.0694 -DE/DX = 0.0 ! ! D89 D(26,27,28,29) -0.3629 -DE/DX = 0.0 ! ! D90 D(26,27,28,31) 179.3344 -DE/DX = 0.0 ! ! D91 D(32,27,28,29) -179.825 -DE/DX = 0.0 ! ! D92 D(32,27,28,31) -0.1277 -DE/DX = 0.0 ! ! D93 D(27,28,29,24) -0.0699 -DE/DX = 0.0 ! ! D94 D(27,28,29,30) 179.2551 -DE/DX = 0.0 ! ! D95 D(31,28,29,24) -179.7678 -DE/DX = 0.0 ! ! D96 D(31,28,29,30) -0.4428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.204927 0.016252 -0.075592 2 6 0 0.047607 -0.136003 1.752148 3 6 0 1.170080 -0.581055 2.469161 4 6 0 1.119299 -0.700200 3.858521 5 6 0 -0.048318 -0.369443 4.548410 6 6 0 -1.168857 0.073594 3.843142 7 6 0 -1.124144 0.186796 2.453231 8 1 0 -2.008352 0.513871 1.916632 9 1 0 -2.083224 0.324962 4.374163 10 1 0 -0.086969 -0.459668 5.630957 11 1 0 1.992803 -1.051887 4.401336 12 1 0 2.069264 -0.838621 1.917473 13 6 0 0.736930 1.720691 -0.503029 14 6 0 1.467620 2.492349 0.411174 15 6 0 1.945755 3.751611 0.048240 16 6 0 1.709244 4.248621 -1.235021 17 6 0 0.987177 3.484806 -2.153342 18 6 0 0.496178 2.230416 -1.787962 19 1 0 -0.079428 1.650632 -2.503829 20 1 0 0.800718 3.866130 -3.153831 21 1 0 2.085439 5.228277 -1.517769 22 1 0 2.505155 4.343430 0.767875 23 1 0 1.664710 2.107307 1.407094 24 6 0 -1.572448 -0.007289 -0.669110 25 6 0 -2.035587 -1.204727 -1.228214 26 6 0 -3.347424 -1.315296 -1.692645 27 6 0 -4.209456 -0.220134 -1.614131 28 6 0 -3.755460 0.984917 -1.072069 29 6 0 -2.444886 1.091434 -0.602970 30 1 0 -2.099048 2.037698 -0.194423 31 1 0 -4.420694 1.843223 -1.019207 32 1 0 -5.229176 -0.301059 -1.981658 33 1 0 -3.693637 -2.251708 -2.122720 34 1 0 -1.348195 -2.044278 -1.310521 35 6 0 1.346082 -1.089597 -0.625939 36 1 0 1.287726 -2.114718 -0.271213 37 1 0 1.770837 -0.928244 -1.611858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840806 0.000000 3 C 2.786407 1.404323 0.000000 4 C 4.102027 2.429742 1.395384 0.000000 5 C 4.646966 2.807628 2.419205 1.395950 0.000000 6 C 4.152956 2.428161 2.790522 2.415502 1.396171 7 C 2.861898 1.403109 2.419362 2.791888 2.420038 8 H 3.019137 2.162489 3.406844 3.876481 3.398270 9 H 5.013109 3.409969 3.877356 3.401911 2.157175 10 H 5.733795 3.894614 3.404682 2.157421 1.086987 11 H 4.937642 3.411866 2.152175 1.086896 2.157206 12 H 2.859872 2.146649 1.085924 2.165470 3.409708 13 C 1.835985 3.001384 3.784120 5.003003 5.522890 14 C 2.821771 3.274581 3.710748 4.711465 5.254012 15 C 4.122951 4.649711 5.023397 5.917761 6.419575 16 C 4.638986 5.559599 6.110436 7.126222 7.606813 17 C 4.118231 5.407949 6.158914 7.326270 7.800062 18 C 2.814172 4.281768 5.146028 6.392148 6.870615 19 H 2.940815 4.617526 5.592166 6.887877 7.335922 20 H 4.965086 6.375961 7.178573 8.374123 8.830937 21 H 5.725505 6.604591 7.105057 8.061313 8.525604 22 H 4.972621 5.203235 5.378415 6.075434 6.559256 23 H 2.949888 2.786849 2.932565 3.766838 4.351623 24 C 1.874002 2.916100 4.207067 5.312728 5.447628 25 C 2.799862 3.790043 4.933137 6.006889 6.165738 26 C 4.123964 4.978310 6.186080 7.151602 7.122466 27 C 4.680787 5.427845 6.763353 7.653497 7.437358 28 C 4.197135 4.867852 6.265263 7.135377 6.867822 29 C 2.907861 3.642212 5.030227 5.984837 5.866381 30 H 3.067355 3.622463 4.963843 5.854929 5.700376 31 H 5.062075 5.618137 7.021580 7.807224 7.417003 32 H 5.767430 6.466297 7.799914 8.635400 8.335932 33 H 4.953098 5.786857 6.894359 7.832418 7.831683 34 H 2.860597 3.869072 4.771658 5.883372 6.230717 35 C 1.681671 2.872400 3.141534 4.507044 5.407112 36 H 2.398281 3.089854 3.142548 4.368516 5.297147 37 H 2.388358 3.861827 4.139585 5.513760 6.447518 6 7 8 9 10 6 C 0.000000 7 C 1.395230 0.000000 8 H 2.147100 1.084777 0.000000 9 H 1.086847 2.151489 2.465918 0.000000 10 H 2.156649 3.404642 4.293682 2.486003 0.000000 11 H 3.402115 3.878764 4.963326 4.302378 2.487598 12 H 3.876308 3.396523 4.296067 4.963104 4.310789 13 C 5.023360 3.815220 3.853277 5.804165 6.561902 14 C 4.957800 4.025271 4.273542 5.745550 6.194940 15 C 6.134320 5.283575 5.441398 6.832877 7.282414 16 C 7.176492 6.174926 6.140178 7.825654 8.516808 17 C 7.227909 6.046078 5.862110 7.875297 8.792495 18 C 6.255681 4.978909 4.789907 6.946643 7.913088 19 H 6.630078 5.273205 4.955144 7.285559 8.404056 20 H 8.198791 6.977229 6.696126 8.804980 9.832243 21 H 8.117916 7.175430 7.125999 8.725544 9.390227 22 H 6.417719 5.769735 6.029669 7.085663 7.310159 23 H 4.254341 3.544076 4.036094 5.101692 5.243926 24 C 4.530987 3.160326 2.673515 5.079949 6.488616 25 C 5.301318 4.039814 3.583905 5.807654 7.169410 26 C 6.109019 4.938374 4.262141 6.410523 8.062122 27 C 6.254067 5.121345 4.224915 6.377904 8.339279 28 C 5.628527 4.470857 3.493795 5.735273 7.776581 29 C 4.736260 3.450086 2.621552 5.048775 6.843065 30 H 4.585290 3.374366 2.605153 4.879107 6.649838 31 H 6.111339 5.066440 4.025633 6.071023 8.264935 32 H 7.110193 6.062799 5.121961 7.119366 9.188001 33 H 6.882808 5.786874 5.177352 7.172317 8.737217 34 H 5.574745 4.381063 4.170665 6.202354 7.230891 35 C 5.258385 4.148793 4.504221 6.225925 6.449743 36 H 5.267962 4.305424 4.749766 6.236574 6.282084 37 H 6.277141 5.113626 5.367700 7.228883 7.491953 11 12 13 14 15 11 H 0.000000 12 H 2.494174 0.000000 13 C 5.772105 3.766168 0.000000 14 C 5.362725 3.704899 1.401831 0.000000 15 C 6.482688 4.957773 2.426889 1.395018 0.000000 16 C 7.742371 5.995654 2.805644 2.419262 1.396322 17 C 8.034717 6.036098 2.428633 2.791512 2.415993 18 C 7.163854 5.062000 1.403152 2.418368 2.790509 19 H 7.699289 5.510097 2.162071 3.405743 3.876665 20 H 9.093322 7.032924 3.410825 3.878310 3.402570 21 H 8.630460 6.971973 3.892471 3.404089 2.156951 22 H 6.524875 5.325902 3.408897 2.151794 1.086763 23 H 4.365048 3.017059 2.158430 1.085799 2.151559 24 C 6.285828 4.543522 2.889070 4.081325 5.198237 25 C 6.924097 5.184513 4.095218 5.350553 6.484265 26 C 8.107035 6.526920 5.226313 6.489134 7.531399 27 C 8.680189 7.230289 5.428452 6.609736 7.511648 28 C 8.194466 6.796327 4.587673 5.634973 6.435335 29 C 7.023532 5.518632 3.244982 4.277704 5.174780 30 H 6.885476 5.487088 2.870279 3.646173 4.399638 31 H 8.882393 7.611566 5.184838 6.094226 6.731498 32 H 9.667644 8.292130 6.470567 7.640409 8.486710 33 H 8.737189 7.178509 6.167113 7.454211 8.517960 34 H 6.691219 4.853100 4.378901 5.610171 6.803577 35 C 5.068842 2.656111 2.878175 3.731046 4.924572 36 H 4.843496 2.651334 3.881684 4.660802 5.911756 37 H 6.018559 3.543059 3.052101 3.985605 4.968658 16 17 18 19 20 16 C 0.000000 17 C 1.395747 0.000000 18 C 2.418765 1.395735 0.000000 19 H 3.399819 2.150507 1.086249 0.000000 20 H 2.157209 1.086808 2.152650 2.470949 0.000000 21 H 1.086828 2.156345 3.403810 4.296336 2.486494 22 H 2.157326 3.402206 3.877257 4.963394 4.302638 23 H 3.401173 3.877275 3.404263 4.306494 4.964068 24 C 5.403937 4.577046 3.246285 2.888599 5.177753 25 C 6.615346 5.655500 4.303877 3.688743 6.120965 26 C 7.532362 6.483979 5.230147 4.487154 6.796272 27 C 7.425935 6.404867 5.308333 4.620440 6.646057 28 C 6.367206 5.469113 4.487783 4.000791 5.778744 29 C 5.255865 4.462168 3.369175 3.085670 4.973909 30 H 4.524833 3.931447 3.051508 3.092256 4.528786 31 H 6.588525 5.764211 4.991646 4.592144 5.992655 32 H 8.330590 7.280473 6.263031 5.531877 7.422875 33 H 8.499024 7.403955 6.144595 5.332543 7.660963 34 H 6.996728 6.060947 4.680029 4.084864 6.553513 35 C 5.385112 4.836004 3.618718 3.614886 5.589891 36 H 6.449704 5.915015 4.669825 4.586016 6.657116 37 H 5.190927 4.514680 3.410704 3.296921 5.128823 21 22 23 24 25 21 H 0.000000 22 H 2.486621 0.000000 23 H 4.297940 2.472891 0.000000 24 C 6.442943 6.133558 4.388774 0.000000 25 C 7.645275 7.442093 5.621976 1.400340 0.000000 26 C 8.506758 8.504588 6.814990 2.430853 1.396009 27 C 8.325874 8.460856 7.003615 2.809302 2.417450 28 C 7.233316 7.338958 6.065003 2.431540 2.788707 29 C 6.202756 6.079277 4.686272 1.404533 2.414707 30 H 5.425954 5.238426 4.090914 2.164395 3.403832 31 H 7.350981 7.577076 6.556586 3.414596 3.875877 32 H 9.181086 9.431389 8.050437 3.896247 3.403426 33 H 9.471740 9.501390 7.757093 3.413186 2.155329 34 H 8.045051 7.744084 5.805057 2.147329 1.088176 35 C 6.423203 5.727473 3.801966 3.113049 3.436812 36 H 7.490649 6.653534 4.558983 3.574937 3.576079 37 H 6.165272 5.830343 4.282511 3.593673 3.835686 26 27 28 29 30 26 C 0.000000 27 C 1.395938 0.000000 28 C 2.417144 1.397173 0.000000 29 C 2.791829 2.419992 1.396067 0.000000 30 H 3.878876 3.401059 2.149956 1.087167 0.000000 31 H 3.403185 2.157776 1.087207 2.154590 2.471463 32 H 2.157126 1.086946 2.157064 3.404715 4.296707 33 H 1.087058 2.156856 3.403444 3.878868 4.965888 34 H 2.162025 3.406831 3.876571 3.396475 4.297904 35 C 4.818486 5.709335 5.525249 4.373656 4.672804 36 H 4.913671 5.967570 5.973511 4.931720 5.358982 37 H 5.133510 6.022070 5.872947 4.782182 5.077592 31 32 33 34 35 31 H 0.000000 32 H 2.485538 0.000000 33 H 4.302884 2.486525 0.000000 34 H 4.963646 4.307116 2.490742 0.000000 35 C 6.481651 6.759718 5.384202 2.939251 0.000000 36 H 6.986476 6.977463 5.316091 2.834290 1.086328 37 H 6.809355 7.037776 5.645619 3.326363 1.085581 36 37 36 H 0.000000 37 H 1.854304 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.065327 0.041827 0.955336 2 6 0 -1.671655 -0.441565 0.197305 3 6 0 -2.848503 -0.014891 0.833781 4 6 0 -4.096913 -0.333978 0.298286 5 6 0 -4.185183 -1.074945 -0.881481 6 6 0 -3.020033 -1.503244 -1.520449 7 6 0 -1.770170 -1.192472 -0.983858 8 1 0 -0.873777 -1.548246 -1.480493 9 1 0 -3.082691 -2.087212 -2.434939 10 1 0 -5.157653 -1.321169 -1.300072 11 1 0 -5.000439 -0.003265 0.803867 12 1 0 -2.762973 0.556825 1.753050 13 6 0 0.506777 1.622971 0.218095 14 6 0 -0.412233 2.537371 -0.315217 15 6 0 0.019678 3.775019 -0.792455 16 6 0 1.372057 4.117185 -0.731549 17 6 0 2.293236 3.214916 -0.197276 18 6 0 1.865240 1.970670 0.268285 19 1 0 2.591881 1.268299 0.666537 20 1 0 3.346976 3.476086 -0.146540 21 1 0 1.706792 5.083192 -1.100299 22 1 0 -0.701275 4.472879 -1.209914 23 1 0 -1.466863 2.282231 -0.355437 24 6 0 1.145273 -1.194605 0.235915 25 6 0 1.545074 -2.245660 1.070418 26 6 0 2.440482 -3.216028 0.617132 27 6 0 2.957589 -3.137306 -0.677105 28 6 0 2.578299 -2.085453 -1.514861 29 6 0 1.678270 -1.119376 -1.061378 30 1 0 1.399821 -0.298755 -1.717867 31 1 0 2.987308 -2.014866 -2.519723 32 1 0 3.660591 -3.887321 -1.030258 33 1 0 2.740582 -4.027265 1.275562 34 1 0 1.158153 -2.283239 2.086788 35 6 0 -0.271454 0.230291 2.613651 36 1 0 -0.803719 -0.542478 3.161037 37 1 0 0.482207 0.793488 3.155215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3315630 0.3177303 0.2017449 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.13105 -10.19894 -10.19832 -10.19697 -10.19696 Alpha occ. eigenvalues -- -10.19655 -10.19593 -10.19586 -10.19540 -10.19500 Alpha occ. eigenvalues -- -10.19444 -10.19424 -10.19395 -10.19364 -10.19336 Alpha occ. eigenvalues -- -10.19247 -10.19175 -10.19113 -10.18891 -10.11725 Alpha occ. eigenvalues -- -6.59141 -4.75471 -4.75352 -4.75188 -0.86161 Alpha occ. eigenvalues -- -0.85390 -0.85175 -0.78013 -0.74952 -0.74756 Alpha occ. eigenvalues -- -0.74626 -0.74465 -0.74097 -0.68727 -0.61628 Alpha occ. eigenvalues -- -0.60966 -0.60493 -0.60103 -0.59899 -0.59415 Alpha occ. eigenvalues -- -0.54908 -0.52095 -0.51684 -0.49753 -0.46014 Alpha occ. eigenvalues -- -0.45792 -0.45072 -0.44919 -0.44722 -0.44414 Alpha occ. eigenvalues -- -0.42446 -0.42328 -0.42176 -0.42028 -0.40471 Alpha occ. eigenvalues -- -0.38757 -0.37463 -0.36907 -0.36419 -0.36277 Alpha occ. eigenvalues -- -0.35065 -0.34828 -0.34452 -0.33793 -0.32481 Alpha occ. eigenvalues -- -0.32254 -0.26288 -0.25701 -0.25393 -0.25255 Alpha occ. eigenvalues -- -0.25027 -0.24830 -0.16017 Alpha virt. eigenvalues -- -0.02643 -0.01771 -0.01312 -0.00950 -0.00110 Alpha virt. eigenvalues -- 0.00155 0.08454 0.08645 0.09546 0.11006 Alpha virt. eigenvalues -- 0.11149 0.12859 0.13902 0.14024 0.14308 Alpha virt. eigenvalues -- 0.14514 0.15281 0.15932 0.16375 0.16401 Alpha virt. eigenvalues -- 0.17522 0.18042 0.18147 0.18361 0.18679 Alpha virt. eigenvalues -- 0.19496 0.19704 0.20303 0.21989 0.22798 Alpha virt. eigenvalues -- 0.26486 0.28787 0.28980 0.29175 0.29992 Alpha virt. eigenvalues -- 0.30291 0.30706 0.31861 0.32255 0.32622 Alpha virt. eigenvalues -- 0.33190 0.33375 0.39199 0.40569 0.41588 Alpha virt. eigenvalues -- 0.42215 0.46005 0.48626 0.52203 0.52287 Alpha virt. eigenvalues -- 0.52647 0.53236 0.53541 0.53988 0.54258 Alpha virt. eigenvalues -- 0.54757 0.55130 0.55543 0.55948 0.56560 Alpha virt. eigenvalues -- 0.57057 0.57558 0.58547 0.58924 0.59305 Alpha virt. eigenvalues -- 0.59356 0.59746 0.60312 0.60559 0.60759 Alpha virt. eigenvalues -- 0.60812 0.60883 0.61379 0.61624 0.61852 Alpha virt. eigenvalues -- 0.62240 0.64387 0.64594 0.64807 0.66206 Alpha virt. eigenvalues -- 0.68712 0.68851 0.71297 0.71866 0.74148 Alpha virt. eigenvalues -- 0.75834 0.78656 0.79353 0.81024 0.82112 Alpha virt. eigenvalues -- 0.82999 0.83327 0.83605 0.83943 0.84121 Alpha virt. eigenvalues -- 0.84229 0.84256 0.84742 0.85415 0.85825 Alpha virt. eigenvalues -- 0.86604 0.87561 0.88791 0.89804 0.90540 Alpha virt. eigenvalues -- 0.91166 0.91553 0.92734 0.93200 0.94011 Alpha virt. eigenvalues -- 0.94530 0.95405 0.95587 0.96942 0.97281 Alpha virt. eigenvalues -- 0.97632 0.98746 1.00229 1.00839 1.01958 Alpha virt. eigenvalues -- 1.04460 1.05677 1.07130 1.07689 1.09017 Alpha virt. eigenvalues -- 1.11065 1.12399 1.12706 1.13426 1.15792 Alpha virt. eigenvalues -- 1.16297 1.17442 1.19292 1.19987 1.21958 Alpha virt. eigenvalues -- 1.25700 1.26167 1.27613 1.28257 1.30106 Alpha virt. eigenvalues -- 1.32476 1.33351 1.34342 1.36612 1.40323 Alpha virt. eigenvalues -- 1.42686 1.43436 1.44441 1.44817 1.45441 Alpha virt. eigenvalues -- 1.46511 1.47503 1.48056 1.48728 1.49156 Alpha virt. eigenvalues -- 1.49649 1.50051 1.50541 1.50930 1.51084 Alpha virt. eigenvalues -- 1.51269 1.52392 1.58013 1.61355 1.66196 Alpha virt. eigenvalues -- 1.76260 1.76482 1.78875 1.80302 1.81786 Alpha virt. eigenvalues -- 1.82451 1.83540 1.84193 1.85093 1.86057 Alpha virt. eigenvalues -- 1.89315 1.89732 1.91554 1.95360 1.97647 Alpha virt. eigenvalues -- 1.98189 1.98456 1.98739 1.99555 2.00007 Alpha virt. eigenvalues -- 2.06011 2.07960 2.08471 2.09543 2.11065 Alpha virt. eigenvalues -- 2.13443 2.13904 2.14290 2.14446 2.14661 Alpha virt. eigenvalues -- 2.15080 2.15369 2.15636 2.15809 2.16271 Alpha virt. eigenvalues -- 2.16542 2.16938 2.17815 2.18368 2.29175 Alpha virt. eigenvalues -- 2.29546 2.29693 2.30237 2.30787 2.31050 Alpha virt. eigenvalues -- 2.32311 2.32894 2.33135 2.35739 2.37864 Alpha virt. eigenvalues -- 2.53586 2.54875 2.56048 2.58121 2.58252 Alpha virt. eigenvalues -- 2.58909 2.64410 2.64490 2.64661 2.66058 Alpha virt. eigenvalues -- 2.67542 2.67643 2.69742 2.70802 2.71111 Alpha virt. eigenvalues -- 2.73982 2.74723 2.75394 2.75546 2.75993 Alpha virt. eigenvalues -- 2.76345 2.77994 2.79864 2.80523 3.02394 Alpha virt. eigenvalues -- 3.02933 3.04426 3.34643 3.38552 3.38795 Alpha virt. eigenvalues -- 3.63612 4.08664 4.08845 4.09269 4.11373 Alpha virt. eigenvalues -- 4.12388 4.12951 4.17412 4.20152 4.23338 Alpha virt. eigenvalues -- 4.28917 4.32793 4.34662 4.36359 4.36652 Alpha virt. eigenvalues -- 4.37988 4.39910 4.66422 4.67328 4.68187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.360798 0.270770 -0.029160 0.005881 -0.000312 0.004011 2 C 0.270770 5.134743 0.511118 -0.035830 -0.036545 -0.024822 3 C -0.029160 0.511118 4.962402 0.493976 -0.026371 -0.045789 4 C 0.005881 -0.035830 0.493976 4.913549 0.541780 -0.028434 5 C -0.000312 -0.036545 -0.026371 0.541780 4.852092 0.544093 6 C 0.004011 -0.024822 -0.045789 -0.028434 0.544093 4.878073 7 C -0.030081 0.484080 -0.017616 -0.046775 -0.027822 0.517395 8 H -0.010015 -0.052097 0.006049 0.000304 0.004729 -0.042703 9 H -0.000140 0.004365 0.000727 0.004524 -0.043521 0.360109 10 H 0.000031 0.000525 0.004651 -0.043238 0.358918 -0.042792 11 H -0.000162 0.004579 -0.041438 0.360458 -0.044432 0.004609 12 H 0.004825 -0.053997 0.351242 -0.042007 0.004284 0.000230 13 C 0.284869 -0.015676 -0.003104 -0.000064 0.000015 -0.000046 14 C -0.025349 -0.000890 -0.002268 -0.000205 0.000000 0.000018 15 C 0.003032 0.000414 0.000032 0.000001 -0.000000 -0.000001 16 C -0.000251 0.000001 -0.000000 0.000000 0.000000 0.000000 17 C 0.002993 -0.000053 -0.000002 -0.000000 0.000000 -0.000000 18 C -0.036397 0.001071 0.000004 0.000001 -0.000000 0.000000 19 H -0.003344 0.000053 0.000002 0.000000 0.000000 0.000000 20 H -0.000192 0.000000 0.000000 0.000000 -0.000000 0.000000 21 H 0.000019 0.000000 0.000000 0.000000 0.000000 -0.000000 22 H -0.000158 0.000001 0.000001 -0.000000 -0.000000 0.000000 23 H -0.009744 0.006005 0.005159 0.000626 -0.000033 -0.000081 24 C 0.100529 -0.057929 0.002774 -0.000056 -0.000008 0.000326 25 C -0.028508 -0.002280 -0.000001 -0.000001 -0.000001 -0.000010 26 C 0.005690 -0.000095 -0.000001 -0.000000 0.000000 -0.000001 27 C -0.000639 0.000011 0.000000 0.000000 0.000000 -0.000000 28 C -0.001968 -0.000064 0.000003 -0.000000 0.000000 0.000001 29 C -0.010118 -0.001636 -0.000039 -0.000002 -0.000001 0.000159 30 H -0.000421 0.000237 -0.000023 0.000001 -0.000001 -0.000008 31 H 0.000058 0.000000 -0.000000 0.000000 0.000000 0.000000 32 H 0.000023 0.000000 0.000000 -0.000000 0.000000 -0.000000 33 H -0.000010 0.000001 -0.000000 0.000000 -0.000000 0.000000 34 H 0.010582 0.000236 -0.000062 0.000000 0.000000 0.000002 35 C 0.618273 -0.052816 -0.007121 0.000787 -0.000005 -0.000067 36 H -0.028552 -0.001396 -0.000167 -0.000067 -0.000003 -0.000001 37 H -0.026919 0.002036 0.000098 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 P -0.030081 -0.010015 -0.000140 0.000031 -0.000162 0.004825 2 C 0.484080 -0.052097 0.004365 0.000525 0.004579 -0.053997 3 C -0.017616 0.006049 0.000727 0.004651 -0.041438 0.351242 4 C -0.046775 0.000304 0.004524 -0.043238 0.360458 -0.042007 5 C -0.027822 0.004729 -0.043521 0.358918 -0.044432 0.004284 6 C 0.517395 -0.042703 0.360109 -0.042792 0.004609 0.000230 7 C 4.962062 0.354097 -0.041700 0.004900 0.000661 0.006364 8 H 0.354097 0.580692 -0.005436 -0.000169 0.000016 -0.000136 9 H -0.041700 -0.005436 0.592541 -0.005452 -0.000179 0.000016 10 H 0.004900 -0.000169 -0.005452 0.593516 -0.005556 -0.000143 11 H 0.000661 0.000016 -0.000179 -0.005556 0.590550 -0.004940 12 H 0.006364 -0.000136 0.000016 -0.000143 -0.004940 0.543477 13 C -0.002048 0.000008 -0.000000 0.000000 -0.000000 -0.000828 14 C 0.000094 -0.000025 0.000000 -0.000000 -0.000002 -0.000112 15 C -0.000006 0.000000 -0.000000 -0.000000 0.000000 -0.000018 16 C -0.000001 -0.000000 -0.000000 0.000000 0.000000 -0.000000 17 C -0.000000 0.000001 0.000000 -0.000000 0.000000 0.000000 18 C 0.000006 -0.000008 -0.000000 0.000000 -0.000000 -0.000024 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 21 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 H 0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 23 H -0.000140 -0.000023 -0.000001 -0.000000 0.000004 -0.000118 24 C 0.002168 0.006704 0.000012 0.000000 0.000000 0.000392 25 C 0.000162 -0.000246 0.000001 -0.000000 0.000000 0.000000 26 C 0.000009 -0.000121 0.000000 -0.000000 0.000000 -0.000000 27 C 0.000009 -0.000033 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000465 0.001615 -0.000000 0.000000 0.000000 0.000000 29 C -0.005573 0.007987 -0.000001 0.000000 0.000000 -0.000002 30 H -0.000170 0.000012 -0.000000 -0.000000 -0.000000 -0.000001 31 H -0.000004 -0.000004 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 33 H 0.000000 -0.000001 -0.000000 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0.577881 0.000071 24 C 0.005956 0.000006 0.000000 0.000001 0.000071 5.338772 25 C 0.000139 -0.000000 0.000000 -0.000000 0.000000 0.542914 26 C 0.000014 0.000000 -0.000000 0.000000 0.000000 -0.034746 27 C -0.000031 -0.000000 -0.000000 -0.000000 -0.000000 -0.037019 28 C 0.000008 0.000000 0.000000 0.000000 0.000000 -0.027481 29 C 0.001770 0.000001 -0.000000 0.000000 -0.000021 0.475823 30 H -0.000459 -0.000002 0.000000 -0.000001 -0.000017 -0.056620 31 H -0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.004501 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000586 33 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.004846 34 H -0.000032 -0.000000 0.000000 -0.000000 -0.000000 -0.058249 35 C -0.000311 0.000000 0.000000 0.000001 -0.000207 -0.053528 36 H -0.000017 -0.000000 0.000000 -0.000000 -0.000018 -0.001230 37 H 0.000085 -0.000000 -0.000000 0.000000 -0.000021 -0.000939 25 26 27 28 29 30 1 P -0.028508 0.005690 -0.000639 -0.001968 -0.010118 -0.000421 2 C -0.002280 -0.000095 0.000011 -0.000064 -0.001636 0.000237 3 C -0.000001 -0.000001 0.000000 0.000003 -0.000039 -0.000023 4 C -0.000001 -0.000000 0.000000 -0.000000 -0.000002 0.000001 5 C -0.000001 0.000000 0.000000 0.000000 -0.000001 -0.000001 6 C -0.000010 -0.000001 -0.000000 0.000001 0.000159 -0.000008 7 C 0.000162 0.000009 0.000009 -0.000465 -0.005573 -0.000170 8 H -0.000246 -0.000121 -0.000033 0.001615 0.007987 0.000012 9 H 0.000001 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 10 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 0.000000 -0.000002 -0.000001 13 C 0.000148 -0.000074 0.000006 0.000173 -0.001506 0.005177 14 C -0.000025 0.000000 -0.000000 0.000003 0.000048 0.000118 15 C 0.000000 -0.000000 0.000000 -0.000000 -0.000007 0.000027 16 C 0.000000 0.000000 0.000000 -0.000000 0.000005 -0.000023 17 C 0.000004 -0.000000 -0.000000 -0.000006 -0.000052 0.000033 18 C 0.000076 -0.000021 0.000008 0.000031 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-0.000146 35 C -0.005292 0.000271 -0.000006 -0.000052 0.000862 0.000072 36 H -0.000403 0.000001 -0.000000 0.000000 -0.000012 -0.000001 37 H -0.000084 -0.000001 -0.000000 0.000000 0.000012 -0.000001 31 32 33 34 35 36 1 P 0.000058 0.000023 -0.000010 0.010582 0.618273 -0.028552 2 C 0.000000 0.000000 0.000001 0.000236 -0.052816 -0.001396 3 C -0.000000 0.000000 -0.000000 -0.000062 -0.007121 -0.000167 4 C 0.000000 -0.000000 0.000000 0.000000 0.000787 -0.000067 5 C 0.000000 0.000000 -0.000000 0.000000 -0.000005 -0.000003 6 C 0.000000 -0.000000 0.000000 0.000002 -0.000067 -0.000001 7 C -0.000004 -0.000000 0.000000 -0.000053 0.000968 -0.000010 8 H -0.000004 -0.000000 -0.000001 -0.000042 0.000042 -0.000008 9 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 0.000002 0.000001 12 H -0.000000 0.000000 -0.000000 -0.000017 0.020537 -0.000538 13 C -0.000001 0.000000 0.000001 0.000204 -0.039001 0.002230 14 C -0.000000 0.000000 -0.000000 0.000001 -0.002926 0.000019 15 C 0.000000 -0.000000 0.000000 0.000000 -0.000172 0.000002 16 C 0.000000 0.000000 -0.000000 0.000000 0.000016 -0.000000 17 C 0.000000 0.000000 0.000000 0.000000 -0.000039 0.000002 18 C -0.000005 0.000000 0.000000 -0.000009 -0.003258 0.000057 19 H -0.000002 0.000000 -0.000001 -0.000032 -0.000311 -0.000017 20 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000000 23 H -0.000000 0.000000 -0.000000 -0.000000 -0.000207 -0.000018 24 C 0.004501 0.000586 0.004846 -0.058249 -0.053528 -0.001230 25 C 0.000678 0.004695 -0.042656 0.345694 -0.005292 -0.000403 26 C 0.004595 -0.043026 0.359950 -0.043766 0.000271 0.000001 27 C -0.043590 0.358672 -0.044968 0.004362 -0.000006 -0.000000 28 C 0.357600 -0.043243 0.004596 0.000178 -0.000052 0.000000 29 C -0.041434 0.004959 0.000672 0.006417 0.000862 -0.000012 30 H -0.005246 -0.000173 0.000018 -0.000146 0.000072 -0.000001 31 H 0.596357 -0.005511 -0.000176 0.000019 0.000000 0.000000 32 H -0.005511 0.595568 -0.005598 -0.000161 0.000000 0.000000 33 H -0.000176 -0.005598 0.594493 -0.004788 0.000008 0.000000 34 H 0.000019 -0.000161 -0.004788 0.578377 0.012589 0.001345 35 C 0.000000 0.000000 0.000008 0.012589 5.382602 0.360011 36 H 0.000000 0.000000 0.000000 0.001345 0.360011 0.560425 37 H 0.000000 -0.000000 0.000000 0.000051 0.365278 -0.024890 37 1 P -0.026919 2 C 0.002036 3 C 0.000098 4 C 0.000000 5 C 0.000000 6 C 0.000001 7 C -0.000024 8 H -0.000002 9 H -0.000000 10 H 0.000000 11 H -0.000000 12 H -0.000192 13 C -0.003279 14 C -0.000138 15 C 0.000005 16 C -0.000000 17 C -0.000017 18 C 0.000759 19 H 0.000085 20 H -0.000000 21 H -0.000000 22 H 0.000000 23 H -0.000021 24 C -0.000939 25 C -0.000084 26 C -0.000001 27 C -0.000000 28 C 0.000000 29 C 0.000012 30 H -0.000001 31 H 0.000000 32 H -0.000000 33 H 0.000000 34 H 0.000051 35 C 0.365278 36 H -0.024890 37 H 0.551161 Mulliken charges: 1 1 P 0.570054 2 C -0.084121 3 C -0.165076 4 C -0.125210 5 C -0.126857 6 C -0.124271 7 C -0.160489 8 H 0.148813 9 H 0.134135 10 H 0.134810 11 H 0.135829 12 H 0.171705 13 C -0.052905 14 C -0.160141 15 C -0.125278 16 C -0.128354 17 C -0.124124 18 C -0.170580 19 H 0.150419 20 H 0.134808 21 H 0.134403 22 H 0.134693 23 H 0.149612 24 C -0.100275 25 C -0.162529 26 C -0.123380 27 C -0.129986 28 C -0.124882 29 C -0.175346 30 H 0.145543 31 H 0.132163 32 H 0.133210 33 H 0.133614 34 H 0.147266 35 C -0.597517 36 H 0.133219 37 H 0.137023 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.570054 2 C -0.084121 3 C 0.006629 4 C 0.010620 5 C 0.007953 6 C 0.009864 7 C -0.011675 13 C -0.052905 14 C -0.010528 15 C 0.009415 16 C 0.006049 17 C 0.010683 18 C -0.020161 24 C -0.100275 25 C -0.015263 26 C 0.010234 27 C 0.003224 28 C 0.007281 29 C -0.029803 35 C -0.327275 Electronic spatial extent (au): = 5799.0739 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3664 Y= -0.3240 Z= -2.7132 Tot= 2.7569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.0784 YY= -114.6742 ZZ= -125.4564 XY= -0.5537 XZ= 1.0651 YZ= -2.4619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6579 YY= 2.0622 ZZ= -8.7201 XY= -0.5537 XZ= 1.0651 YZ= -2.4619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.6534 YYY= 21.1452 ZZZ= -20.8030 XYY= 29.7018 XXY= -5.9779 XXZ= -10.6761 XZZ= 3.3891 YZZ= -18.7956 YYZ= -17.6191 XYZ= -3.7629 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3325.0976 YYYY= -3209.5169 ZZZZ= -1036.6073 XXXY= 24.8741 XXXZ= -4.2509 YYYX= -47.3863 YYYZ= -105.6686 ZZZX= 6.6750 ZZZY= 4.0033 XXYY= -1066.3895 XXZZ= -740.1344 YYZZ= -727.4202 XXYZ= 46.1977 YYXZ= 10.0931 ZZXY= -1.2353 N-N= 1.560711476934D+03 E-N=-5.631609970278D+03 KE= 1.066993455286D+03 1\1\GINC-COMPUTE-2-47\FOpt\RB3LYP\6-31G(d)\C19H17P1\AVANAARTSEN\06-Apr -2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C19H17P\\0,1\P, 0.2049272122,0.0162516283,-0.0755923278\C,0.0476068427,-0.1360029031,1 .7521484899\C,1.1700798307,-0.5810552021,2.4691606624\C,1.1192986428,- 0.7002000425,3.8585211545\C,-0.0483176453,-0.3694427082,4.5484102627\C ,-1.1688568158,0.0735944989,3.8431415744\C,-1.1241440087,0.1867957536, 2.4532305538\H,-2.0083523035,0.513871079,1.9166315785\H,-2.083224368,0 .3249616414,4.374162622\H,-0.0869688706,-0.4596681846,5.630956527\H,1. 9928034516,-1.0518873313,4.4013358076\H,2.0692637569,-0.8386214524,1.9 174731898\C,0.7369300971,1.7206908177,-0.503028967\C,1.4676197627,2.49 23486091,0.4111736366\C,1.945754908,3.751610519,0.0482397822\C,1.70924 40395,4.2486208681,-1.2350209013\C,0.9871766525,3.4848060593,-2.153342 3632\C,0.4961775728,2.2304163293,-1.7879617887\H,-0.07942761,1.6506319 342,-2.5038290053\H,0.8007181507,3.8661297761,-3.153830781\H,2.0854391 864,5.2282768207,-1.5177692335\H,2.5051552863,4.3434297509,0.767874925 6\H,1.6647102653,2.1073073616,1.407094085\C,-1.5724484319,-0.007289112 5,-0.6691104455\C,-2.0355866241,-1.2047272487,-1.2282138149\C,-3.34742 41656,-1.3152957409,-1.6926453735\C,-4.2094564167,-0.2201338176,-1.614 1314124\C,-3.7554600622,0.9849169223,-1.0720690852\C,-2.4448862118,1.0 914335174,-0.602970457\H,-2.0990481203,2.0376976928,-0.194422737\H,-4. 4206940504,1.8432228212,-1.0192070938\H,-5.2291758541,-0.3010593994,-1 .9816582708\H,-3.6936370869,-2.2517082552,-2.1227196082\H,-1.348194631 1,-2.0442776985,-1.310521122\C,1.3460824224,-1.0895966149,-0.625938968 6\H,1.2877258656,-2.1147177953,-0.2712132761\H,1.7708365901,-0.9282438 569,-1.6118578193\\Version=ES64L-G16RevB.01\State=1-A\HF=-1075.5505243 \RMSD=7.011e-09\RMSF=3.763e-06\Dipole=-0.7435271,0.7104151,0.3449288\Q uadrupole=-2.0458419,-1.0215173,3.0673592,3.516933,3.7860642,-2.137119 7\PG=C01 [X(C19H17P1)]\\@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 7 hours 27 minutes 50.5 seconds. Elapsed time: 0 days 7 hours 27 minutes 28.7 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 00:38:34 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.chk" ------- C19H17P ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,0.2049272122,0.0162516283,-0.0755923278 C,0,0.0476068427,-0.1360029031,1.7521484899 C,0,1.1700798307,-0.5810552021,2.4691606624 C,0,1.1192986428,-0.7002000425,3.8585211545 C,0,-0.0483176453,-0.3694427082,4.5484102627 C,0,-1.1688568158,0.0735944989,3.8431415744 C,0,-1.1241440087,0.1867957536,2.4532305538 H,0,-2.0083523035,0.513871079,1.9166315785 H,0,-2.083224368,0.3249616414,4.374162622 H,0,-0.0869688706,-0.4596681846,5.630956527 H,0,1.9928034516,-1.0518873313,4.4013358076 H,0,2.0692637569,-0.8386214524,1.9174731898 C,0,0.7369300971,1.7206908177,-0.503028967 C,0,1.4676197627,2.4923486091,0.4111736366 C,0,1.945754908,3.751610519,0.0482397822 C,0,1.7092440395,4.2486208681,-1.2350209013 C,0,0.9871766525,3.4848060593,-2.1533423632 C,0,0.4961775728,2.2304163293,-1.7879617887 H,0,-0.07942761,1.6506319342,-2.5038290053 H,0,0.8007181507,3.8661297761,-3.153830781 H,0,2.0854391864,5.2282768207,-1.5177692335 H,0,2.5051552863,4.3434297509,0.7678749256 H,0,1.6647102653,2.1073073616,1.407094085 C,0,-1.5724484319,-0.0072891125,-0.6691104455 C,0,-2.0355866241,-1.2047272487,-1.2282138149 C,0,-3.3474241656,-1.3152957409,-1.6926453735 C,0,-4.2094564167,-0.2201338176,-1.6141314124 C,0,-3.7554600622,0.9849169223,-1.0720690852 C,0,-2.4448862118,1.0914335174,-0.602970457 H,0,-2.0990481203,2.0376976928,-0.194422737 H,0,-4.4206940504,1.8432228212,-1.0192070938 H,0,-5.2291758541,-0.3010593994,-1.9816582708 H,0,-3.6936370869,-2.2517082552,-2.1227196082 H,0,-1.3481946311,-2.0442776985,-1.310521122 C,0,1.3460824224,-1.0895966149,-0.6259389686 H,0,1.2877258656,-2.1147177953,-0.2712132761 H,0,1.7708365901,-0.9282438569,-1.6118578193 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8408 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.836 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.874 calculate D2E/DX2 analytically ! ! R4 R(1,35) 1.6817 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4043 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4031 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0859 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3959 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0869 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3962 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.087 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3952 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0848 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.4018 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.4032 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.395 calculate D2E/DX2 analytically ! ! R19 R(14,23) 1.0858 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3963 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.0868 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3957 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.0868 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.3957 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0868 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.0862 calculate D2E/DX2 analytically ! ! R27 R(24,25) 1.4003 calculate D2E/DX2 analytically ! ! R28 R(24,29) 1.4045 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.396 calculate D2E/DX2 analytically ! ! R30 R(25,34) 1.0882 calculate D2E/DX2 analytically ! ! R31 R(26,27) 1.3959 calculate D2E/DX2 analytically ! ! R32 R(26,33) 1.0871 calculate D2E/DX2 analytically ! ! R33 R(27,28) 1.3972 calculate D2E/DX2 analytically ! ! R34 R(27,32) 1.0869 calculate D2E/DX2 analytically ! ! R35 R(28,29) 1.3961 calculate D2E/DX2 analytically ! ! R36 R(28,31) 1.0872 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.0872 calculate D2E/DX2 analytically ! ! R38 R(35,36) 1.0863 calculate D2E/DX2 analytically ! ! R39 R(35,37) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 109.4331 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 103.4366 calculate D2E/DX2 analytically ! ! A3 A(2,1,35) 109.1804 calculate D2E/DX2 analytically ! ! A4 A(13,1,24) 102.2836 calculate D2E/DX2 analytically ! ! A5 A(13,1,35) 109.734 calculate D2E/DX2 analytically ! ! A6 A(24,1,35) 122.1195 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.7007 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 123.2614 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.0319 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.4205 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 118.5304 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 121.0459 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1511 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.7121 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1367 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.7914 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.1499 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.0584 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.2149 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1189 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.6646 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.3882 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 120.1924 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.4141 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 120.6794 calculate D2E/DX2 analytically ! ! A26 A(1,13,18) 120.0478 calculate D2E/DX2 analytically ! ! A27 A(14,13,18) 119.1219 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 120.3899 calculate D2E/DX2 analytically ! ! A29 A(13,14,23) 119.8398 calculate D2E/DX2 analytically ! ! A30 A(15,14,23) 119.7701 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 120.1555 calculate D2E/DX2 analytically ! ! A32 A(14,15,22) 119.7175 calculate D2E/DX2 analytically ! ! A33 A(16,15,22) 120.1269 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 119.8353 calculate D2E/DX2 analytically ! ! A35 A(15,16,21) 120.0865 calculate D2E/DX2 analytically ! ! A36 A(17,16,21) 120.0782 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 120.1044 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 120.1611 calculate D2E/DX2 analytically ! ! A39 A(18,17,20) 119.7338 calculate D2E/DX2 analytically ! ! A40 A(13,18,17) 120.3879 calculate D2E/DX2 analytically ! ! A41 A(13,18,19) 120.0349 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 119.5765 calculate D2E/DX2 analytically ! ! A43 A(1,24,25) 116.7997 calculate D2E/DX2 analytically ! ! A44 A(1,24,29) 124.3599 calculate D2E/DX2 analytically ! ! A45 A(25,24,29) 118.8348 calculate D2E/DX2 analytically ! ! A46 A(24,25,26) 120.7536 calculate D2E/DX2 analytically ! ! A47 A(24,25,34) 118.7514 calculate D2E/DX2 analytically ! ! A48 A(26,25,34) 120.4864 calculate D2E/DX2 analytically ! ! A49 A(25,26,27) 119.9634 calculate D2E/DX2 analytically ! ! A50 A(25,26,33) 119.9425 calculate D2E/DX2 analytically ! ! A51 A(27,26,33) 120.0921 calculate D2E/DX2 analytically ! ! A52 A(26,27,28) 119.8557 calculate D2E/DX2 analytically ! ! A53 A(26,27,32) 120.1262 calculate D2E/DX2 analytically ! ! A54 A(28,27,32) 120.0159 calculate D2E/DX2 analytically ! ! A55 A(27,28,29) 120.0801 calculate D2E/DX2 analytically ! ! A56 A(27,28,31) 120.0625 calculate D2E/DX2 analytically ! ! A57 A(29,28,31) 119.8567 calculate D2E/DX2 analytically ! ! A58 A(24,29,28) 120.5049 calculate D2E/DX2 analytically ! ! A59 A(24,29,30) 120.065 calculate D2E/DX2 analytically ! ! A60 A(28,29,30) 119.4267 calculate D2E/DX2 analytically ! ! A61 A(1,35,36) 118.5042 calculate D2E/DX2 analytically ! ! A62 A(1,35,37) 117.7094 calculate D2E/DX2 analytically ! ! A63 A(36,35,37) 117.2475 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -91.84 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 87.2567 calculate D2E/DX2 analytically ! ! D3 D(24,1,2,3) 159.7243 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,7) -21.179 calculate D2E/DX2 analytically ! ! D5 D(35,1,2,3) 28.2806 calculate D2E/DX2 analytically ! ! D6 D(35,1,2,7) -152.6227 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 26.2814 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,18) -158.2225 calculate D2E/DX2 analytically ! ! D9 D(24,1,13,14) 135.4894 calculate D2E/DX2 analytically ! ! D10 D(24,1,13,18) -49.0145 calculate D2E/DX2 analytically ! ! D11 D(35,1,13,14) -93.4996 calculate D2E/DX2 analytically ! ! D12 D(35,1,13,18) 81.9964 calculate D2E/DX2 analytically ! ! D13 D(2,1,24,25) -102.8223 calculate D2E/DX2 analytically ! ! D14 D(2,1,24,29) 78.0473 calculate D2E/DX2 analytically ! ! D15 D(13,1,24,25) 143.4679 calculate D2E/DX2 analytically ! ! D16 D(13,1,24,29) -35.6625 calculate D2E/DX2 analytically ! ! D17 D(35,1,24,25) 20.4634 calculate D2E/DX2 analytically ! ! D18 D(35,1,24,29) -158.667 calculate D2E/DX2 analytically ! ! D19 D(2,1,35,36) 47.2271 calculate D2E/DX2 analytically ! ! D20 D(2,1,35,37) -161.8818 calculate D2E/DX2 analytically ! ! D21 D(13,1,35,36) 167.1625 calculate D2E/DX2 analytically ! ! D22 D(13,1,35,37) -41.9464 calculate D2E/DX2 analytically ! ! D23 D(24,1,35,36) -73.3608 calculate D2E/DX2 analytically ! ! D24 D(24,1,35,37) 77.5303 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 179.1453 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,12) -1.4988 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,4) 0.0092 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,12) 179.3651 calculate D2E/DX2 analytically ! ! D29 D(1,2,7,6) -178.7337 calculate D2E/DX2 analytically ! ! D30 D(1,2,7,8) 2.1121 calculate D2E/DX2 analytically ! ! D31 D(3,2,7,6) 0.3516 calculate D2E/DX2 analytically ! ! D32 D(3,2,7,8) -178.8026 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) -0.3788 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,11) 179.6082 calculate D2E/DX2 analytically ! ! D35 D(12,3,4,5) -179.7183 calculate D2E/DX2 analytically ! ! D36 D(12,3,4,11) 0.2687 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 0.3876 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,10) -179.8322 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,6) -179.5994 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,10) 0.1808 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,7) -0.0272 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,9) 179.511 calculate D2E/DX2 analytically ! ! D43 D(10,5,6,7) -179.8075 calculate D2E/DX2 analytically ! ! D44 D(10,5,6,9) -0.2693 calculate D2E/DX2 analytically ! ! D45 D(5,6,7,2) -0.3446 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,8) 178.8161 calculate D2E/DX2 analytically ! ! D47 D(9,6,7,2) -179.8849 calculate D2E/DX2 analytically ! ! D48 D(9,6,7,8) -0.7242 calculate D2E/DX2 analytically ! ! D49 D(1,13,14,15) 175.6939 calculate D2E/DX2 analytically ! ! D50 D(1,13,14,23) -4.1769 calculate D2E/DX2 analytically ! ! D51 D(18,13,14,15) 0.1566 calculate D2E/DX2 analytically ! ! D52 D(18,13,14,23) -179.7141 calculate D2E/DX2 analytically ! ! D53 D(1,13,18,17) -175.0685 calculate D2E/DX2 analytically ! ! D54 D(1,13,18,19) 5.2351 calculate D2E/DX2 analytically ! ! D55 D(14,13,18,17) 0.4975 calculate D2E/DX2 analytically ! ! D56 D(14,13,18,19) -179.1988 calculate D2E/DX2 analytically ! ! D57 D(13,14,15,16) -0.5551 calculate D2E/DX2 analytically ! ! D58 D(13,14,15,22) 179.5818 calculate D2E/DX2 analytically ! ! D59 D(23,14,15,16) 179.3157 calculate D2E/DX2 analytically ! ! D60 D(23,14,15,22) -0.5474 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,17) 0.2988 calculate D2E/DX2 analytically ! ! D62 D(14,15,16,21) -179.7728 calculate D2E/DX2 analytically ! ! D63 D(22,15,16,17) -179.8387 calculate D2E/DX2 analytically ! ! D64 D(22,15,16,21) 0.0897 calculate D2E/DX2 analytically ! ! D65 D(15,16,17,18) 0.3543 calculate D2E/DX2 analytically ! ! D66 D(15,16,17,20) -179.9491 calculate D2E/DX2 analytically ! ! D67 D(21,16,17,18) -179.5741 calculate D2E/DX2 analytically ! ! D68 D(21,16,17,20) 0.1225 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,13) -0.7554 calculate D2E/DX2 analytically ! ! D70 D(16,17,18,19) 178.9424 calculate D2E/DX2 analytically ! ! D71 D(20,17,18,13) 179.5467 calculate D2E/DX2 analytically ! ! D72 D(20,17,18,19) -0.7555 calculate D2E/DX2 analytically ! ! D73 D(1,24,25,26) 179.7725 calculate D2E/DX2 analytically ! ! D74 D(1,24,25,34) -1.2884 calculate D2E/DX2 analytically ! ! D75 D(29,24,25,26) -1.0469 calculate D2E/DX2 analytically ! ! D76 D(29,24,25,34) 177.8922 calculate D2E/DX2 analytically ! ! D77 D(1,24,29,28) 179.8809 calculate D2E/DX2 analytically ! ! D78 D(1,24,29,30) 0.5602 calculate D2E/DX2 analytically ! ! D79 D(25,24,29,28) 0.767 calculate D2E/DX2 analytically ! ! D80 D(25,24,29,30) -178.5537 calculate D2E/DX2 analytically ! ! D81 D(24,25,26,27) 0.6278 calculate D2E/DX2 analytically ! ! D82 D(24,25,26,33) -179.8923 calculate D2E/DX2 analytically ! ! D83 D(34,25,26,27) -178.2929 calculate D2E/DX2 analytically ! ! D84 D(34,25,26,33) 1.187 calculate D2E/DX2 analytically ! ! D85 D(25,26,27,28) 0.087 calculate D2E/DX2 analytically ! ! D86 D(25,26,27,32) 179.5485 calculate D2E/DX2 analytically ! ! D87 D(33,26,27,28) -179.3921 calculate D2E/DX2 analytically ! ! D88 D(33,26,27,32) 0.0694 calculate D2E/DX2 analytically ! ! D89 D(26,27,28,29) -0.3629 calculate D2E/DX2 analytically ! ! D90 D(26,27,28,31) 179.3344 calculate D2E/DX2 analytically ! ! D91 D(32,27,28,29) -179.825 calculate D2E/DX2 analytically ! ! D92 D(32,27,28,31) -0.1277 calculate D2E/DX2 analytically ! ! D93 D(27,28,29,24) -0.0699 calculate D2E/DX2 analytically ! ! D94 D(27,28,29,30) 179.2551 calculate D2E/DX2 analytically ! ! D95 D(31,28,29,24) -179.7678 calculate D2E/DX2 analytically ! ! D96 D(31,28,29,30) -0.4428 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 15 0 0.204927 0.016252 -0.075592 2 6 0 0.047607 -0.136003 1.752148 3 6 0 1.170080 -0.581055 2.469161 4 6 0 1.119299 -0.700200 3.858521 5 6 0 -0.048318 -0.369443 4.548410 6 6 0 -1.168857 0.073594 3.843142 7 6 0 -1.124144 0.186796 2.453231 8 1 0 -2.008352 0.513871 1.916632 9 1 0 -2.083224 0.324962 4.374163 10 1 0 -0.086969 -0.459668 5.630957 11 1 0 1.992803 -1.051887 4.401336 12 1 0 2.069264 -0.838621 1.917473 13 6 0 0.736930 1.720691 -0.503029 14 6 0 1.467620 2.492349 0.411174 15 6 0 1.945755 3.751611 0.048240 16 6 0 1.709244 4.248621 -1.235021 17 6 0 0.987177 3.484806 -2.153342 18 6 0 0.496178 2.230416 -1.787962 19 1 0 -0.079428 1.650632 -2.503829 20 1 0 0.800718 3.866130 -3.153831 21 1 0 2.085439 5.228277 -1.517769 22 1 0 2.505155 4.343430 0.767875 23 1 0 1.664710 2.107307 1.407094 24 6 0 -1.572448 -0.007289 -0.669110 25 6 0 -2.035587 -1.204727 -1.228214 26 6 0 -3.347424 -1.315296 -1.692645 27 6 0 -4.209456 -0.220134 -1.614131 28 6 0 -3.755460 0.984917 -1.072069 29 6 0 -2.444886 1.091434 -0.602970 30 1 0 -2.099048 2.037698 -0.194423 31 1 0 -4.420694 1.843223 -1.019207 32 1 0 -5.229176 -0.301059 -1.981658 33 1 0 -3.693637 -2.251708 -2.122720 34 1 0 -1.348195 -2.044278 -1.310521 35 6 0 1.346082 -1.089597 -0.625939 36 1 0 1.287726 -2.114718 -0.271213 37 1 0 1.770837 -0.928244 -1.611858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840806 0.000000 3 C 2.786407 1.404323 0.000000 4 C 4.102027 2.429742 1.395384 0.000000 5 C 4.646966 2.807628 2.419205 1.395950 0.000000 6 C 4.152956 2.428161 2.790522 2.415502 1.396171 7 C 2.861898 1.403109 2.419362 2.791888 2.420038 8 H 3.019137 2.162489 3.406844 3.876481 3.398270 9 H 5.013109 3.409969 3.877356 3.401911 2.157175 10 H 5.733795 3.894614 3.404682 2.157421 1.086987 11 H 4.937642 3.411866 2.152175 1.086896 2.157206 12 H 2.859872 2.146649 1.085924 2.165470 3.409708 13 C 1.835985 3.001384 3.784120 5.003003 5.522890 14 C 2.821771 3.274581 3.710748 4.711465 5.254012 15 C 4.122951 4.649711 5.023397 5.917761 6.419575 16 C 4.638986 5.559599 6.110436 7.126222 7.606813 17 C 4.118231 5.407949 6.158914 7.326270 7.800062 18 C 2.814172 4.281768 5.146028 6.392148 6.870615 19 H 2.940815 4.617526 5.592166 6.887877 7.335922 20 H 4.965086 6.375961 7.178573 8.374123 8.830937 21 H 5.725505 6.604591 7.105057 8.061313 8.525604 22 H 4.972621 5.203235 5.378415 6.075434 6.559256 23 H 2.949888 2.786849 2.932565 3.766838 4.351623 24 C 1.874002 2.916100 4.207067 5.312728 5.447628 25 C 2.799862 3.790043 4.933137 6.006889 6.165738 26 C 4.123964 4.978310 6.186080 7.151602 7.122466 27 C 4.680787 5.427845 6.763353 7.653497 7.437358 28 C 4.197135 4.867852 6.265263 7.135377 6.867822 29 C 2.907861 3.642212 5.030227 5.984837 5.866381 30 H 3.067355 3.622463 4.963843 5.854929 5.700376 31 H 5.062075 5.618137 7.021580 7.807224 7.417003 32 H 5.767430 6.466297 7.799914 8.635400 8.335932 33 H 4.953098 5.786857 6.894359 7.832418 7.831683 34 H 2.860597 3.869072 4.771658 5.883372 6.230717 35 C 1.681671 2.872400 3.141534 4.507044 5.407112 36 H 2.398281 3.089854 3.142548 4.368516 5.297147 37 H 2.388358 3.861827 4.139585 5.513760 6.447518 6 7 8 9 10 6 C 0.000000 7 C 1.395230 0.000000 8 H 2.147100 1.084777 0.000000 9 H 1.086847 2.151489 2.465918 0.000000 10 H 2.156649 3.404642 4.293682 2.486003 0.000000 11 H 3.402115 3.878764 4.963326 4.302378 2.487598 12 H 3.876308 3.396523 4.296067 4.963104 4.310789 13 C 5.023360 3.815220 3.853277 5.804165 6.561902 14 C 4.957800 4.025271 4.273542 5.745550 6.194940 15 C 6.134320 5.283575 5.441398 6.832877 7.282414 16 C 7.176492 6.174926 6.140178 7.825654 8.516808 17 C 7.227909 6.046078 5.862110 7.875297 8.792495 18 C 6.255681 4.978909 4.789907 6.946643 7.913088 19 H 6.630078 5.273205 4.955144 7.285559 8.404056 20 H 8.198791 6.977229 6.696126 8.804980 9.832243 21 H 8.117916 7.175430 7.125999 8.725544 9.390227 22 H 6.417719 5.769735 6.029669 7.085663 7.310159 23 H 4.254341 3.544076 4.036094 5.101692 5.243926 24 C 4.530987 3.160326 2.673515 5.079949 6.488616 25 C 5.301318 4.039814 3.583905 5.807654 7.169410 26 C 6.109019 4.938374 4.262141 6.410523 8.062122 27 C 6.254067 5.121345 4.224915 6.377904 8.339279 28 C 5.628527 4.470857 3.493795 5.735273 7.776581 29 C 4.736260 3.450086 2.621552 5.048775 6.843065 30 H 4.585290 3.374366 2.605153 4.879107 6.649838 31 H 6.111339 5.066440 4.025633 6.071023 8.264935 32 H 7.110193 6.062799 5.121961 7.119366 9.188001 33 H 6.882808 5.786874 5.177352 7.172317 8.737217 34 H 5.574745 4.381063 4.170665 6.202354 7.230891 35 C 5.258385 4.148793 4.504221 6.225925 6.449743 36 H 5.267962 4.305424 4.749766 6.236574 6.282084 37 H 6.277141 5.113626 5.367700 7.228883 7.491953 11 12 13 14 15 11 H 0.000000 12 H 2.494174 0.000000 13 C 5.772105 3.766168 0.000000 14 C 5.362725 3.704899 1.401831 0.000000 15 C 6.482688 4.957773 2.426889 1.395018 0.000000 16 C 7.742371 5.995654 2.805644 2.419262 1.396322 17 C 8.034717 6.036098 2.428633 2.791512 2.415993 18 C 7.163854 5.062000 1.403152 2.418368 2.790509 19 H 7.699289 5.510097 2.162071 3.405743 3.876665 20 H 9.093322 7.032924 3.410825 3.878310 3.402570 21 H 8.630460 6.971973 3.892471 3.404089 2.156951 22 H 6.524875 5.325902 3.408897 2.151794 1.086763 23 H 4.365048 3.017059 2.158430 1.085799 2.151559 24 C 6.285828 4.543522 2.889070 4.081325 5.198237 25 C 6.924097 5.184513 4.095218 5.350553 6.484265 26 C 8.107035 6.526920 5.226313 6.489134 7.531399 27 C 8.680189 7.230289 5.428452 6.609736 7.511648 28 C 8.194466 6.796327 4.587673 5.634973 6.435335 29 C 7.023532 5.518632 3.244982 4.277704 5.174780 30 H 6.885476 5.487088 2.870279 3.646173 4.399638 31 H 8.882393 7.611566 5.184838 6.094226 6.731498 32 H 9.667644 8.292130 6.470567 7.640409 8.486710 33 H 8.737189 7.178509 6.167113 7.454211 8.517960 34 H 6.691219 4.853100 4.378901 5.610171 6.803577 35 C 5.068842 2.656111 2.878175 3.731046 4.924572 36 H 4.843496 2.651334 3.881684 4.660802 5.911756 37 H 6.018559 3.543059 3.052101 3.985605 4.968658 16 17 18 19 20 16 C 0.000000 17 C 1.395747 0.000000 18 C 2.418765 1.395735 0.000000 19 H 3.399819 2.150507 1.086249 0.000000 20 H 2.157209 1.086808 2.152650 2.470949 0.000000 21 H 1.086828 2.156345 3.403810 4.296336 2.486494 22 H 2.157326 3.402206 3.877257 4.963394 4.302638 23 H 3.401173 3.877275 3.404263 4.306494 4.964068 24 C 5.403937 4.577046 3.246285 2.888599 5.177753 25 C 6.615346 5.655500 4.303877 3.688743 6.120965 26 C 7.532362 6.483979 5.230147 4.487154 6.796272 27 C 7.425935 6.404867 5.308333 4.620440 6.646057 28 C 6.367206 5.469113 4.487783 4.000791 5.778744 29 C 5.255865 4.462168 3.369175 3.085670 4.973909 30 H 4.524833 3.931447 3.051508 3.092256 4.528786 31 H 6.588525 5.764211 4.991646 4.592144 5.992655 32 H 8.330590 7.280473 6.263031 5.531877 7.422875 33 H 8.499024 7.403955 6.144595 5.332543 7.660963 34 H 6.996728 6.060947 4.680029 4.084864 6.553513 35 C 5.385112 4.836004 3.618718 3.614886 5.589891 36 H 6.449704 5.915015 4.669825 4.586016 6.657116 37 H 5.190927 4.514680 3.410704 3.296921 5.128823 21 22 23 24 25 21 H 0.000000 22 H 2.486621 0.000000 23 H 4.297940 2.472891 0.000000 24 C 6.442943 6.133558 4.388774 0.000000 25 C 7.645275 7.442093 5.621976 1.400340 0.000000 26 C 8.506758 8.504588 6.814990 2.430853 1.396009 27 C 8.325874 8.460856 7.003615 2.809302 2.417450 28 C 7.233316 7.338958 6.065003 2.431540 2.788707 29 C 6.202756 6.079277 4.686272 1.404533 2.414707 30 H 5.425954 5.238426 4.090914 2.164395 3.403832 31 H 7.350981 7.577076 6.556586 3.414596 3.875877 32 H 9.181086 9.431389 8.050437 3.896247 3.403426 33 H 9.471740 9.501390 7.757093 3.413186 2.155329 34 H 8.045051 7.744084 5.805057 2.147329 1.088176 35 C 6.423203 5.727473 3.801966 3.113049 3.436812 36 H 7.490649 6.653534 4.558983 3.574937 3.576079 37 H 6.165272 5.830343 4.282511 3.593673 3.835686 26 27 28 29 30 26 C 0.000000 27 C 1.395938 0.000000 28 C 2.417144 1.397173 0.000000 29 C 2.791829 2.419992 1.396067 0.000000 30 H 3.878876 3.401059 2.149956 1.087167 0.000000 31 H 3.403185 2.157776 1.087207 2.154590 2.471463 32 H 2.157126 1.086946 2.157064 3.404715 4.296707 33 H 1.087058 2.156856 3.403444 3.878868 4.965888 34 H 2.162025 3.406831 3.876571 3.396475 4.297904 35 C 4.818486 5.709335 5.525249 4.373656 4.672804 36 H 4.913671 5.967570 5.973511 4.931720 5.358982 37 H 5.133510 6.022070 5.872947 4.782182 5.077592 31 32 33 34 35 31 H 0.000000 32 H 2.485538 0.000000 33 H 4.302884 2.486525 0.000000 34 H 4.963646 4.307116 2.490742 0.000000 35 C 6.481651 6.759718 5.384202 2.939251 0.000000 36 H 6.986476 6.977463 5.316091 2.834290 1.086328 37 H 6.809355 7.037776 5.645619 3.326363 1.085581 36 37 36 H 0.000000 37 H 1.854304 0.000000 Stoichiometry C19H17P Framework group C1[X(C19H17P)] Deg. of freedom 105 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 15 0 -0.065327 0.041827 0.955336 2 6 0 -1.671655 -0.441565 0.197305 3 6 0 -2.848503 -0.014891 0.833781 4 6 0 -4.096913 -0.333978 0.298286 5 6 0 -4.185183 -1.074945 -0.881481 6 6 0 -3.020033 -1.503244 -1.520449 7 6 0 -1.770170 -1.192472 -0.983858 8 1 0 -0.873777 -1.548246 -1.480493 9 1 0 -3.082691 -2.087212 -2.434939 10 1 0 -5.157653 -1.321169 -1.300072 11 1 0 -5.000439 -0.003265 0.803867 12 1 0 -2.762973 0.556825 1.753050 13 6 0 0.506777 1.622971 0.218095 14 6 0 -0.412233 2.537371 -0.315217 15 6 0 0.019678 3.775019 -0.792455 16 6 0 1.372057 4.117185 -0.731549 17 6 0 2.293236 3.214916 -0.197276 18 6 0 1.865240 1.970670 0.268285 19 1 0 2.591881 1.268299 0.666537 20 1 0 3.346976 3.476086 -0.146540 21 1 0 1.706792 5.083192 -1.100299 22 1 0 -0.701275 4.472879 -1.209914 23 1 0 -1.466863 2.282231 -0.355437 24 6 0 1.145273 -1.194605 0.235915 25 6 0 1.545074 -2.245660 1.070418 26 6 0 2.440482 -3.216028 0.617132 27 6 0 2.957589 -3.137306 -0.677105 28 6 0 2.578299 -2.085453 -1.514861 29 6 0 1.678270 -1.119376 -1.061378 30 1 0 1.399821 -0.298755 -1.717867 31 1 0 2.987308 -2.014866 -2.519723 32 1 0 3.660591 -3.887321 -1.030258 33 1 0 2.740582 -4.027265 1.275562 34 1 0 1.158153 -2.283239 2.086788 35 6 0 -0.271454 0.230291 2.613651 36 1 0 -0.803719 -0.542478 3.161037 37 1 0 0.482207 0.793488 3.155215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3315630 0.3177303 0.2017449 Standard basis: 6-31G(d) (6D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1560.7114769341 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 338 RedAO= T EigKep= 4.76D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/610390/Gau-1117.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) = -1075.55052433 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0080 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 338 NBasis= 338 NAE= 73 NBE= 73 NFC= 0 NFV= 0 NROrb= 338 NOA= 73 NOB= 73 NVA= 265 NVB= 265 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 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=1111111111111111111111111111111111111 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 2.78D+02 5.35D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 4.18D+01 9.85D-01. 111 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 2.63D-01 4.71D-02. 111 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 7.13D-04 2.69D-03. 111 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 8.60D-07 8.81D-05. 96 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 9.32D-10 2.50D-06. 8 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 7.67D-13 7.56D-08. 3 vectors produced by pass 7 Test12= 1.93D-14 1.00D-09 XBig12= 6.79D-16 2.54D-09. 2 vectors produced by pass 8 Test12= 1.93D-14 1.00D-09 XBig12= 4.79D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 664 with 114 vectors. Isotropic polarizability for W= 0.000000 214.16 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.13105 -10.19894 -10.19832 -10.19697 -10.19696 Alpha occ. eigenvalues -- -10.19655 -10.19593 -10.19586 -10.19540 -10.19500 Alpha occ. eigenvalues -- -10.19444 -10.19424 -10.19395 -10.19364 -10.19336 Alpha occ. eigenvalues -- -10.19247 -10.19175 -10.19113 -10.18891 -10.11725 Alpha occ. eigenvalues -- -6.59141 -4.75471 -4.75352 -4.75188 -0.86161 Alpha occ. eigenvalues -- -0.85390 -0.85175 -0.78013 -0.74952 -0.74756 Alpha occ. eigenvalues -- -0.74626 -0.74465 -0.74097 -0.68727 -0.61628 Alpha occ. eigenvalues -- -0.60966 -0.60493 -0.60103 -0.59899 -0.59415 Alpha occ. eigenvalues -- -0.54908 -0.52095 -0.51684 -0.49753 -0.46014 Alpha occ. eigenvalues -- -0.45792 -0.45072 -0.44919 -0.44722 -0.44414 Alpha occ. eigenvalues -- -0.42446 -0.42328 -0.42176 -0.42028 -0.40471 Alpha occ. eigenvalues -- -0.38757 -0.37463 -0.36907 -0.36419 -0.36277 Alpha occ. eigenvalues -- -0.35065 -0.34828 -0.34452 -0.33793 -0.32481 Alpha occ. eigenvalues -- -0.32254 -0.26288 -0.25701 -0.25393 -0.25255 Alpha occ. eigenvalues -- -0.25027 -0.24830 -0.16017 Alpha virt. eigenvalues -- -0.02643 -0.01771 -0.01312 -0.00950 -0.00110 Alpha virt. eigenvalues -- 0.00155 0.08454 0.08645 0.09546 0.11006 Alpha virt. eigenvalues -- 0.11149 0.12859 0.13902 0.14024 0.14308 Alpha virt. eigenvalues -- 0.14514 0.15281 0.15932 0.16375 0.16401 Alpha virt. eigenvalues -- 0.17522 0.18042 0.18147 0.18361 0.18679 Alpha virt. eigenvalues -- 0.19496 0.19704 0.20303 0.21989 0.22798 Alpha virt. eigenvalues -- 0.26486 0.28787 0.28980 0.29175 0.29992 Alpha virt. eigenvalues -- 0.30291 0.30706 0.31861 0.32255 0.32622 Alpha virt. eigenvalues -- 0.33190 0.33375 0.39199 0.40569 0.41588 Alpha virt. eigenvalues -- 0.42215 0.46005 0.48626 0.52203 0.52287 Alpha virt. eigenvalues -- 0.52647 0.53236 0.53541 0.53988 0.54258 Alpha virt. eigenvalues -- 0.54757 0.55130 0.55543 0.55948 0.56560 Alpha virt. eigenvalues -- 0.57057 0.57558 0.58547 0.58924 0.59305 Alpha virt. eigenvalues -- 0.59356 0.59746 0.60312 0.60559 0.60759 Alpha virt. eigenvalues -- 0.60812 0.60883 0.61379 0.61624 0.61852 Alpha virt. eigenvalues -- 0.62240 0.64387 0.64594 0.64807 0.66206 Alpha virt. eigenvalues -- 0.68712 0.68851 0.71297 0.71866 0.74148 Alpha virt. eigenvalues -- 0.75834 0.78656 0.79353 0.81024 0.82112 Alpha virt. eigenvalues -- 0.82999 0.83327 0.83605 0.83943 0.84121 Alpha virt. eigenvalues -- 0.84229 0.84256 0.84742 0.85415 0.85825 Alpha virt. eigenvalues -- 0.86604 0.87561 0.88791 0.89804 0.90540 Alpha virt. eigenvalues -- 0.91166 0.91553 0.92734 0.93200 0.94011 Alpha virt. eigenvalues -- 0.94530 0.95405 0.95587 0.96942 0.97281 Alpha virt. eigenvalues -- 0.97632 0.98746 1.00229 1.00839 1.01958 Alpha virt. eigenvalues -- 1.04460 1.05677 1.07130 1.07689 1.09017 Alpha virt. eigenvalues -- 1.11065 1.12399 1.12706 1.13426 1.15792 Alpha virt. eigenvalues -- 1.16297 1.17442 1.19292 1.19987 1.21958 Alpha virt. eigenvalues -- 1.25700 1.26167 1.27613 1.28257 1.30106 Alpha virt. eigenvalues -- 1.32476 1.33351 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-0.000012 30 H -0.005246 -0.000173 0.000018 -0.000146 0.000072 -0.000001 31 H 0.596357 -0.005511 -0.000176 0.000019 0.000000 0.000000 32 H -0.005511 0.595568 -0.005598 -0.000161 0.000000 0.000000 33 H -0.000176 -0.005598 0.594493 -0.004788 0.000008 0.000000 34 H 0.000019 -0.000161 -0.004788 0.578377 0.012589 0.001345 35 C 0.000000 0.000000 0.000008 0.012589 5.382604 0.360011 36 H 0.000000 0.000000 0.000000 0.001345 0.360011 0.560425 37 H 0.000000 -0.000000 0.000000 0.000051 0.365278 -0.024890 37 1 P -0.026919 2 C 0.002036 3 C 0.000098 4 C 0.000000 5 C 0.000000 6 C 0.000001 7 C -0.000024 8 H -0.000002 9 H -0.000000 10 H 0.000000 11 H -0.000000 12 H -0.000192 13 C -0.003279 14 C -0.000138 15 C 0.000005 16 C -0.000000 17 C -0.000017 18 C 0.000759 19 H 0.000085 20 H -0.000000 21 H -0.000000 22 H 0.000000 23 H -0.000021 24 C -0.000939 25 C -0.000084 26 C -0.000001 27 C -0.000000 28 C 0.000000 29 C 0.000012 30 H -0.000001 31 H 0.000000 32 H -0.000000 33 H 0.000000 34 H 0.000051 35 C 0.365278 36 H -0.024890 37 H 0.551161 Mulliken charges: 1 1 P 0.570054 2 C -0.084121 3 C -0.165077 4 C -0.125209 5 C -0.126856 6 C -0.124271 7 C -0.160489 8 H 0.148813 9 H 0.134135 10 H 0.134810 11 H 0.135829 12 H 0.171705 13 C -0.052904 14 C -0.160141 15 C -0.125279 16 C -0.128354 17 C -0.124124 18 C -0.170579 19 H 0.150419 20 H 0.134807 21 H 0.134403 22 H 0.134693 23 H 0.149612 24 C -0.100274 25 C -0.162530 26 C -0.123380 27 C -0.129986 28 C -0.124882 29 C -0.175346 30 H 0.145543 31 H 0.132163 32 H 0.133210 33 H 0.133614 34 H 0.147266 35 C -0.597518 36 H 0.133219 37 H 0.137023 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.570054 2 C -0.084121 3 C 0.006629 4 C 0.010620 5 C 0.007954 6 C 0.009864 7 C -0.011676 13 C -0.052904 14 C -0.010528 15 C 0.009414 16 C 0.006049 17 C 0.010683 18 C -0.020160 24 C -0.100274 25 C -0.015263 26 C 0.010234 27 C 0.003224 28 C 0.007281 29 C -0.029803 35 C -0.327276 APT charges: 1 1 P 1.693490 2 C -0.313721 3 C -0.062079 4 C -0.011977 5 C 0.008245 6 C -0.029890 7 C -0.050568 8 H 0.053588 9 H 0.007083 10 H 0.009492 11 H 0.006355 12 H 0.086743 13 C -0.263254 14 C -0.043239 15 C -0.008717 16 C -0.004527 17 C -0.030723 18 C -0.029243 19 H 0.037254 20 H 0.006601 21 H 0.010560 22 H 0.007692 23 H 0.046329 24 C -0.438184 25 C -0.062401 26 C 0.012489 27 C -0.003461 28 C -0.026822 29 C -0.053601 30 H 0.029528 31 H 0.000545 32 H 0.008727 33 H 0.001522 34 H 0.064950 35 C -0.738088 36 H 0.035012 37 H 0.044292 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.693490 2 C -0.313721 3 C 0.024664 4 C -0.005622 5 C 0.017738 6 C -0.022806 7 C 0.003020 13 C -0.263254 14 C 0.003089 15 C -0.001024 16 C 0.006032 17 C -0.024122 18 C 0.008011 24 C -0.438184 25 C 0.002548 26 C 0.014011 27 C 0.005265 28 C -0.026278 29 C -0.024073 35 C -0.658784 Electronic spatial extent (au): = 5799.0740 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3664 Y= -0.3240 Z= -2.7132 Tot= 2.7569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.0783 YY= -114.6742 ZZ= -125.4564 XY= -0.5536 XZ= 1.0651 YZ= -2.4619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6580 YY= 2.0621 ZZ= -8.7201 XY= -0.5536 XZ= 1.0651 YZ= -2.4619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.6535 YYY= 21.1451 ZZZ= -20.8031 XYY= 29.7018 XXY= -5.9779 XXZ= -10.6761 XZZ= 3.3892 YZZ= -18.7956 YYZ= -17.6191 XYZ= -3.7629 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3325.0973 YYYY= -3209.5179 ZZZZ= -1036.6074 XXXY= 24.8742 XXXZ= -4.2508 YYYX= -47.3863 YYYZ= -105.6684 ZZZX= 6.6750 ZZZY= 4.0033 XXYY= -1066.3896 XXZZ= -740.1344 YYZZ= -727.4202 XXYZ= 46.1977 YYXZ= 10.0931 ZZXY= -1.2352 N-N= 1.560711476934D+03 E-N=-5.631609963776D+03 KE= 1.066993455132D+03 Exact polarizability: 244.545 -13.554 219.942 -6.263 -1.977 177.983 Approx polarizability: 373.316 -30.624 320.855 -18.053 -2.994 321.470 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 --- -2.7855 0.0013 0.0017 0.0021 1.5878 4.4566 Low frequencies --- 25.9169 34.1169 45.6914 Diagonal vibrational polarizability: 29.8313931 30.9374919 15.4162411 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 -- 25.9118 34.1129 45.6902 Red. masses -- 3.7837 3.9227 4.5965 Frc consts -- 0.0015 0.0027 0.0057 IR Inten -- 0.0194 0.0043 0.2029 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.01 0.02 0.02 0.01 -0.02 -0.06 0.02 2 6 0.00 -0.00 -0.03 0.03 0.01 0.01 -0.03 -0.01 0.02 3 6 -0.00 -0.01 -0.03 0.02 -0.16 0.11 -0.02 -0.05 0.07 4 6 0.00 -0.01 -0.04 0.02 -0.18 0.11 -0.03 0.04 0.04 5 6 0.01 0.01 -0.05 0.04 -0.01 -0.00 -0.05 0.18 -0.04 6 6 0.02 0.02 -0.05 0.05 0.17 -0.11 -0.07 0.22 -0.10 7 6 0.01 0.01 -0.03 0.04 0.18 -0.10 -0.06 0.12 -0.06 8 1 0.01 0.01 -0.03 0.05 0.32 -0.18 -0.07 0.16 -0.11 9 1 0.02 0.03 -0.05 0.06 0.31 -0.19 -0.08 0.33 -0.16 10 1 0.01 0.01 -0.06 0.04 -0.02 -0.01 -0.06 0.25 -0.07 11 1 -0.00 -0.02 -0.04 0.02 -0.32 0.18 -0.02 -0.00 0.08 12 1 -0.01 -0.02 -0.02 0.01 -0.27 0.18 -0.00 -0.14 0.13 13 6 -0.00 0.00 -0.01 0.00 0.02 -0.01 -0.03 -0.06 0.02 14 6 -0.04 0.09 0.21 -0.02 0.00 -0.00 -0.02 -0.08 -0.04 15 6 -0.05 0.10 0.23 -0.04 0.00 -0.03 -0.01 -0.10 -0.08 16 6 -0.02 0.02 0.03 -0.04 0.02 -0.06 -0.01 -0.10 -0.07 17 6 0.02 -0.06 -0.19 -0.02 0.04 -0.06 -0.02 -0.07 -0.01 18 6 0.02 -0.07 -0.20 0.00 0.04 -0.04 -0.03 -0.05 0.03 19 1 0.05 -0.14 -0.37 0.02 0.05 -0.04 -0.03 -0.04 0.07 20 1 0.04 -0.12 -0.34 -0.03 0.05 -0.09 -0.02 -0.07 -0.00 21 1 -0.03 0.03 0.04 -0.06 0.02 -0.08 -0.01 -0.11 -0.10 22 1 -0.08 0.17 0.40 -0.06 -0.01 -0.02 -0.00 -0.12 -0.12 23 1 -0.06 0.15 0.37 -0.02 -0.01 0.02 -0.02 -0.09 -0.05 24 6 0.01 -0.01 0.01 0.01 0.00 0.02 -0.01 -0.03 0.01 25 6 0.05 0.04 0.05 -0.10 -0.06 -0.00 0.13 0.05 0.05 26 6 0.05 0.03 0.08 -0.14 -0.10 0.00 0.21 0.11 0.06 27 6 0.01 -0.03 0.06 -0.06 -0.07 0.03 0.14 0.09 0.04 28 6 -0.03 -0.08 0.01 0.05 -0.01 0.06 0.00 0.01 -0.01 29 6 -0.03 -0.07 -0.01 0.08 0.02 0.05 -0.07 -0.05 -0.02 30 1 -0.06 -0.10 -0.05 0.17 0.07 0.07 -0.16 -0.11 -0.05 31 1 -0.06 -0.12 -0.00 0.11 0.01 0.08 -0.05 -0.01 -0.03 32 1 0.01 -0.03 0.08 -0.09 -0.10 0.04 0.20 0.14 0.05 33 1 0.08 0.07 0.11 -0.23 -0.14 -0.02 0.32 0.18 0.10 34 1 0.07 0.09 0.06 -0.15 -0.08 -0.03 0.18 0.07 0.07 35 6 -0.02 0.00 -0.02 0.03 0.03 0.01 0.00 -0.08 0.03 36 1 -0.03 0.01 -0.02 0.07 0.02 0.02 0.02 -0.10 0.03 37 1 -0.02 0.00 -0.01 0.04 0.04 -0.01 0.00 -0.08 0.02 4 5 6 A A A Frequencies -- 55.0651 66.7465 75.2251 Red. masses -- 4.8283 4.2657 4.8820 Frc consts -- 0.0086 0.0112 0.0163 IR Inten -- 0.1849 0.0350 0.3826 Atom AN X Y Z X Y Z X Y Z 1 15 0.05 -0.04 0.04 -0.04 -0.01 0.03 0.00 -0.03 -0.12 2 6 0.05 -0.02 0.04 -0.04 0.00 0.03 -0.04 0.01 -0.05 3 6 0.06 0.11 -0.03 -0.05 0.02 0.01 0.01 0.04 0.02 4 6 0.06 0.23 -0.10 -0.04 0.01 -0.00 -0.03 0.05 0.10 5 6 0.05 0.20 -0.08 -0.03 -0.01 0.01 -0.11 0.03 0.11 6 6 0.04 0.05 0.01 -0.02 -0.03 0.03 -0.15 0.01 0.05 7 6 0.04 -0.05 0.07 -0.03 -0.02 0.04 -0.11 -0.00 -0.04 8 1 0.04 -0.15 0.13 -0.02 -0.02 0.06 -0.14 -0.02 -0.08 9 1 0.04 0.02 0.03 -0.02 -0.04 0.04 -0.22 0.00 0.06 10 1 0.05 0.29 -0.13 -0.03 -0.02 0.01 -0.14 0.04 0.18 11 1 0.06 0.34 -0.16 -0.05 0.03 -0.02 0.01 0.07 0.15 12 1 0.07 0.14 -0.05 -0.06 0.03 -0.00 0.07 0.04 0.00 13 6 -0.02 -0.03 0.02 -0.01 -0.02 0.04 0.01 -0.02 -0.11 14 6 -0.09 -0.08 0.03 0.01 0.02 0.08 -0.00 -0.00 -0.06 15 6 -0.18 -0.07 0.00 0.05 -0.02 0.00 -0.02 0.05 0.06 16 6 -0.19 0.01 -0.05 0.07 -0.11 -0.12 -0.03 0.09 0.14 17 6 -0.13 0.07 -0.07 0.06 -0.14 -0.14 -0.02 0.06 0.07 18 6 -0.04 0.05 -0.03 0.01 -0.09 -0.06 -0.00 0.00 -0.05 19 1 0.01 0.10 -0.04 0.00 -0.12 -0.08 0.00 -0.01 -0.09 20 1 -0.14 0.13 -0.11 0.08 -0.20 -0.22 -0.03 0.08 0.13 21 1 -0.26 0.02 -0.08 0.11 -0.14 -0.19 -0.05 0.13 0.25 22 1 -0.23 -0.11 0.01 0.06 0.00 0.03 -0.02 0.07 0.11 23 1 -0.08 -0.14 0.07 -0.01 0.08 0.15 0.01 -0.02 -0.11 24 6 0.05 -0.04 0.03 -0.04 0.01 0.00 -0.01 -0.06 -0.08 25 6 -0.02 -0.09 -0.01 -0.11 -0.07 -0.07 -0.07 -0.05 -0.04 26 6 -0.04 -0.11 -0.03 -0.04 -0.01 -0.08 0.01 -0.03 0.07 27 6 0.00 -0.07 -0.01 0.10 0.14 -0.01 0.16 -0.01 0.13 28 6 0.07 -0.01 0.03 0.16 0.22 0.06 0.22 -0.03 0.08 29 6 0.09 0.00 0.04 0.09 0.15 0.06 0.12 -0.06 -0.03 30 1 0.13 0.04 0.07 0.13 0.20 0.11 0.17 -0.08 -0.07 31 1 0.10 0.02 0.04 0.27 0.34 0.11 0.33 -0.02 0.13 32 1 -0.02 -0.08 -0.03 0.17 0.20 -0.01 0.24 0.02 0.22 33 1 -0.10 -0.15 -0.06 -0.10 -0.07 -0.13 -0.04 -0.02 0.11 34 1 -0.05 -0.13 -0.03 -0.20 -0.18 -0.11 -0.17 -0.05 -0.07 35 6 0.07 -0.05 0.05 -0.06 -0.03 0.04 0.05 0.00 -0.12 36 1 0.08 -0.06 0.05 -0.09 -0.03 0.01 0.05 0.02 -0.09 37 1 0.08 -0.06 0.04 -0.04 -0.09 0.06 0.09 -0.02 -0.15 7 8 9 A A A Frequencies -- 146.1842 183.6391 193.3454 Red. masses -- 3.5479 4.1308 4.4644 Frc consts -- 0.0447 0.0821 0.0983 IR Inten -- 1.0269 4.5276 0.4112 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 0.03 2 6 -0.01 -0.09 0.08 -0.03 -0.08 0.10 -0.03 0.17 0.02 3 6 -0.02 -0.08 0.05 -0.05 -0.09 0.07 -0.07 0.12 -0.04 4 6 -0.01 -0.01 -0.03 -0.03 -0.01 -0.04 -0.03 -0.03 -0.06 5 6 0.02 0.07 -0.08 0.03 0.06 -0.09 0.06 -0.12 -0.01 6 6 0.03 0.02 -0.03 0.05 -0.01 -0.00 0.11 -0.01 0.01 7 6 0.01 -0.06 0.06 0.02 -0.08 0.10 0.06 0.15 0.02 8 1 0.02 -0.08 0.09 0.04 -0.10 0.16 0.09 0.20 0.06 9 1 0.05 0.07 -0.06 0.09 0.01 -0.02 0.19 -0.05 0.03 10 1 0.03 0.15 -0.15 0.04 0.15 -0.19 0.09 -0.27 0.01 11 1 -0.02 0.01 -0.06 -0.05 0.01 -0.10 -0.08 -0.10 -0.10 12 1 -0.04 -0.10 0.06 -0.09 -0.12 0.09 -0.15 0.15 -0.05 13 6 -0.01 -0.07 -0.12 -0.12 0.06 0.01 0.07 -0.02 0.02 14 6 -0.00 -0.04 -0.09 -0.06 0.11 -0.01 0.03 -0.06 0.02 15 6 0.01 0.00 0.04 0.04 0.07 -0.03 -0.03 -0.04 0.01 16 6 0.01 0.01 0.12 0.07 -0.02 -0.02 -0.05 0.01 0.01 17 6 -0.00 -0.04 0.04 -0.01 -0.06 0.03 -0.00 0.04 -0.01 18 6 -0.01 -0.09 -0.09 -0.10 -0.02 0.04 0.06 0.02 -0.00 19 1 -0.02 -0.12 -0.12 -0.16 -0.06 0.07 0.09 0.05 -0.00 20 1 -0.00 -0.05 0.09 0.01 -0.14 0.04 -0.01 0.08 -0.03 21 1 0.01 0.06 0.24 0.14 -0.06 -0.05 -0.09 0.02 0.01 22 1 0.02 0.04 0.08 0.10 0.11 -0.05 -0.07 -0.08 0.02 23 1 -0.00 -0.03 -0.12 -0.08 0.17 -0.02 0.04 -0.10 0.03 24 6 -0.03 -0.04 0.05 -0.02 0.07 -0.12 -0.17 -0.12 -0.06 25 6 -0.00 -0.06 0.01 -0.07 0.11 -0.05 -0.14 -0.10 -0.05 26 6 0.02 -0.02 -0.04 -0.07 0.06 0.05 0.01 0.01 0.01 27 6 0.02 0.05 -0.04 -0.01 -0.01 0.07 0.10 0.09 0.05 28 6 -0.03 0.07 -0.00 0.04 -0.05 -0.00 -0.03 -0.00 -0.00 29 6 -0.05 0.02 0.05 0.03 -0.01 -0.10 -0.17 -0.11 -0.06 30 1 -0.09 0.03 0.08 0.07 -0.04 -0.16 -0.23 -0.15 -0.08 31 1 -0.04 0.12 -0.00 0.10 -0.11 0.01 0.01 0.03 0.02 32 1 0.04 0.09 -0.08 -0.01 -0.04 0.14 0.26 0.20 0.12 33 1 0.05 -0.04 -0.08 -0.12 0.09 0.10 0.07 0.06 0.03 34 1 0.02 -0.12 0.02 -0.09 0.19 -0.06 -0.16 -0.12 -0.06 35 6 0.07 0.30 -0.01 0.26 -0.12 0.03 0.18 -0.01 0.05 36 1 0.20 0.35 0.20 0.40 -0.16 0.10 0.22 0.02 0.12 37 1 0.06 0.48 -0.19 0.26 -0.02 -0.07 0.25 -0.01 -0.05 10 11 12 A A A Frequencies -- 222.6025 236.9137 242.2625 Red. masses -- 2.6034 4.5803 5.3502 Frc consts -- 0.0760 0.1515 0.1850 IR Inten -- 0.6243 0.8768 1.0202 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.00 -0.01 0.01 -0.00 0.01 0.04 -0.03 -0.04 2 6 0.02 -0.03 -0.08 -0.04 -0.12 0.08 0.10 -0.10 -0.12 3 6 0.04 -0.02 -0.05 -0.06 -0.16 0.08 0.17 -0.07 -0.04 4 6 0.01 0.01 -0.00 -0.06 -0.05 -0.01 0.12 0.02 0.04 5 6 -0.04 -0.00 0.01 -0.05 0.10 -0.10 0.00 0.05 0.03 6 6 -0.07 -0.02 -0.03 -0.04 -0.01 -0.01 -0.06 -0.03 -0.04 7 6 -0.04 -0.04 -0.08 -0.05 -0.15 0.09 0.00 -0.12 -0.12 8 1 -0.07 -0.06 -0.11 -0.05 -0.20 0.13 -0.05 -0.17 -0.18 9 1 -0.11 -0.03 -0.02 -0.02 0.03 -0.04 -0.16 -0.03 -0.03 10 1 -0.06 0.00 0.05 -0.04 0.26 -0.22 -0.04 0.13 0.08 11 1 0.04 0.02 0.03 -0.06 -0.02 -0.03 0.17 0.07 0.10 12 1 0.09 -0.03 -0.05 -0.09 -0.19 0.10 0.27 -0.10 -0.03 13 6 -0.02 0.05 0.13 0.13 0.07 0.04 0.07 -0.04 -0.01 14 6 -0.02 0.05 0.14 0.11 0.05 0.04 0.04 -0.08 -0.01 15 6 -0.01 -0.00 0.02 0.04 0.06 -0.03 -0.01 -0.05 0.02 16 6 0.01 -0.05 -0.10 0.02 0.13 -0.09 -0.03 -0.00 0.03 17 6 -0.00 -0.00 0.01 0.06 0.19 -0.06 0.02 0.01 -0.02 18 6 -0.02 0.05 0.14 0.13 0.17 -0.00 0.07 -0.01 -0.03 19 1 -0.03 0.08 0.20 0.19 0.23 0.00 0.10 0.01 -0.05 20 1 0.00 -0.01 -0.03 0.05 0.23 -0.08 0.01 0.05 -0.03 21 1 0.03 -0.12 -0.25 -0.03 0.13 -0.15 -0.07 0.03 0.06 22 1 -0.00 -0.02 -0.02 -0.02 -0.00 -0.03 -0.04 -0.07 0.04 23 1 -0.03 0.06 0.19 0.12 0.03 0.07 0.06 -0.12 -0.01 24 6 -0.01 -0.04 -0.01 -0.06 -0.07 -0.00 -0.09 0.04 0.05 25 6 0.00 -0.04 -0.02 -0.05 -0.09 -0.02 -0.14 0.06 0.07 26 6 0.02 -0.03 -0.01 0.02 -0.03 -0.01 -0.12 0.10 0.07 27 6 0.04 -0.02 -0.00 0.07 0.03 0.01 -0.10 0.17 0.08 28 6 0.02 -0.02 -0.00 -0.02 -0.02 -0.00 -0.12 0.14 0.06 29 6 -0.01 -0.04 -0.01 -0.08 -0.07 -0.01 -0.15 0.10 0.05 30 1 -0.02 -0.05 -0.02 -0.12 -0.09 -0.01 -0.20 0.10 0.08 31 1 0.03 -0.01 -0.00 -0.02 0.00 -0.00 -0.10 0.15 0.07 32 1 0.07 0.00 0.01 0.15 0.09 0.03 -0.06 0.21 0.09 33 1 0.02 -0.03 -0.01 0.06 -0.01 -0.01 -0.10 0.09 0.05 34 1 0.01 -0.05 -0.01 -0.07 -0.13 -0.03 -0.15 0.10 0.07 35 6 0.04 0.16 -0.02 -0.08 -0.05 0.00 0.14 -0.14 -0.03 36 1 0.45 0.04 0.22 -0.28 0.01 -0.11 0.25 -0.18 0.02 37 1 -0.09 0.55 -0.24 -0.08 -0.17 0.13 0.01 0.07 -0.09 13 14 15 A A A Frequencies -- 261.6382 272.8453 371.1811 Red. masses -- 4.9118 4.8270 2.8904 Frc consts -- 0.1981 0.2117 0.2346 IR Inten -- 3.5841 1.6099 15.7298 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.01 0.02 -0.01 -0.02 0.02 0.00 0.04 0.13 2 6 -0.10 0.03 -0.02 0.04 -0.00 -0.05 0.02 -0.02 -0.03 3 6 -0.16 0.01 -0.07 0.07 0.02 -0.03 0.02 -0.03 -0.03 4 6 -0.16 -0.03 -0.09 0.05 0.02 0.01 -0.00 0.02 -0.02 5 6 -0.15 -0.08 -0.06 0.02 -0.02 0.04 -0.04 -0.01 0.01 6 6 -0.12 -0.03 -0.04 -0.00 -0.00 -0.01 -0.05 -0.02 -0.01 7 6 -0.13 0.04 -0.03 0.02 0.01 -0.06 -0.02 0.00 -0.05 8 1 -0.12 0.06 -0.05 0.00 0.01 -0.09 -0.04 0.01 -0.09 9 1 -0.08 -0.05 -0.03 -0.04 -0.01 -0.00 -0.06 -0.04 0.01 10 1 -0.14 -0.14 -0.05 0.01 -0.05 0.09 -0.05 -0.03 0.03 11 1 -0.16 -0.04 -0.10 0.07 0.03 0.04 0.02 0.05 -0.01 12 1 -0.22 0.01 -0.07 0.10 0.01 -0.03 0.03 -0.07 -0.01 13 6 0.08 -0.01 -0.01 -0.16 0.08 -0.07 -0.00 0.03 0.07 14 6 0.06 -0.03 -0.01 -0.07 0.19 -0.10 0.03 -0.04 -0.10 15 6 0.01 -0.01 0.01 0.06 0.18 -0.06 0.02 -0.01 -0.04 16 6 -0.01 0.05 0.00 0.08 0.09 -0.02 -0.01 0.07 0.11 17 6 0.03 0.06 -0.03 -0.02 0.00 -0.02 0.02 -0.01 -0.08 18 6 0.08 0.03 -0.04 -0.15 0.03 -0.04 0.02 -0.02 -0.08 19 1 0.11 0.06 -0.05 -0.20 -0.01 -0.03 0.03 -0.04 -0.14 20 1 0.02 0.09 -0.05 0.00 -0.11 0.02 0.03 -0.04 -0.14 21 1 -0.05 0.07 0.02 0.17 0.08 0.01 -0.04 0.14 0.26 22 1 -0.03 -0.04 0.02 0.12 0.24 -0.07 0.02 -0.02 -0.07 23 1 0.07 -0.06 -0.01 -0.09 0.29 -0.17 0.04 -0.08 -0.20 24 6 0.08 0.02 0.11 -0.02 -0.12 0.14 0.02 0.05 -0.05 25 6 0.14 0.03 0.09 0.03 -0.18 0.07 -0.01 0.03 -0.06 26 6 0.03 -0.03 -0.00 0.07 -0.11 -0.03 -0.03 -0.00 -0.02 27 6 -0.09 -0.06 -0.05 0.06 0.02 -0.04 0.05 -0.02 0.02 28 6 0.01 0.05 0.04 -0.05 0.03 0.04 0.04 -0.04 -0.02 29 6 0.09 0.08 0.12 -0.09 -0.06 0.13 0.00 -0.04 -0.07 30 1 0.12 0.13 0.17 -0.16 -0.04 0.19 0.01 -0.08 -0.13 31 1 -0.02 0.08 0.03 -0.09 0.13 0.03 0.06 -0.06 -0.01 32 1 -0.22 -0.14 -0.15 0.11 0.09 -0.10 0.09 -0.01 0.06 33 1 0.03 -0.07 -0.05 0.13 -0.14 -0.10 -0.09 -0.00 0.01 34 1 0.21 0.04 0.12 0.08 -0.27 0.08 -0.01 0.03 -0.06 35 6 0.27 -0.08 0.05 0.06 -0.14 0.04 -0.08 -0.03 0.15 36 1 0.32 -0.02 0.17 0.14 -0.23 0.00 0.39 -0.33 0.19 37 1 0.25 0.08 -0.10 -0.01 -0.07 0.05 -0.36 0.39 0.10 16 17 18 A A A Frequencies -- 406.0603 411.4478 414.5448 Red. masses -- 2.7898 2.8276 2.8551 Frc consts -- 0.2710 0.2820 0.2891 IR Inten -- 3.1177 1.7832 3.1189 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.01 0.04 -0.02 0.00 -0.05 0.01 -0.00 0.03 2 6 0.02 -0.03 -0.00 -0.02 0.05 0.01 0.01 -0.02 -0.01 3 6 0.01 0.02 -0.05 -0.02 -0.01 0.05 0.01 0.15 -0.13 4 6 0.00 -0.02 -0.00 -0.00 0.01 0.01 0.00 -0.15 0.08 5 6 -0.03 -0.02 0.01 0.04 0.03 -0.01 -0.02 -0.02 0.01 6 6 -0.03 0.03 -0.03 0.04 -0.02 0.03 -0.02 0.16 -0.11 7 6 -0.02 -0.02 -0.01 0.02 0.03 0.03 -0.01 -0.15 0.07 8 1 -0.03 -0.05 -0.03 0.03 0.03 0.06 -0.03 -0.34 0.17 9 1 -0.03 0.07 -0.05 0.05 -0.07 0.06 -0.02 0.33 -0.22 10 1 -0.04 -0.04 0.03 0.05 0.04 -0.04 -0.03 -0.04 0.03 11 1 0.02 -0.02 0.03 -0.02 -0.01 -0.02 0.01 -0.30 0.20 12 1 0.00 0.07 -0.08 -0.01 -0.07 0.09 0.01 0.34 -0.24 13 6 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 14 6 -0.03 0.08 0.16 0.01 -0.01 -0.00 0.01 -0.02 -0.06 15 6 0.02 -0.07 -0.17 -0.00 -0.00 0.01 -0.01 0.03 0.06 16 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 17 6 -0.03 0.06 0.17 0.00 0.00 -0.01 0.01 -0.03 -0.06 18 6 0.01 -0.07 -0.16 0.01 0.00 0.01 -0.02 0.03 0.06 19 1 0.04 -0.16 -0.37 0.01 0.01 0.02 -0.03 0.05 0.12 20 1 -0.06 0.14 0.36 0.00 0.01 -0.02 0.02 -0.06 -0.13 21 1 0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 22 1 0.06 -0.14 -0.35 -0.01 -0.00 0.02 -0.01 0.06 0.11 23 1 -0.06 0.17 0.36 0.01 -0.03 -0.01 0.01 -0.05 -0.14 24 6 0.03 0.02 0.00 -0.03 -0.03 0.00 0.02 0.02 -0.01 25 6 0.02 0.02 0.00 0.16 0.10 0.08 0.03 0.03 0.00 26 6 -0.05 -0.03 -0.02 -0.12 -0.09 -0.06 -0.05 -0.03 -0.02 27 6 0.03 0.01 0.01 -0.03 -0.02 -0.02 0.01 0.00 0.01 28 6 0.03 0.01 0.01 0.14 0.11 0.07 0.03 0.01 0.01 29 6 -0.04 -0.04 -0.03 -0.14 -0.10 -0.04 -0.04 -0.03 -0.03 30 1 -0.10 -0.08 -0.07 -0.29 -0.20 -0.10 -0.09 -0.07 -0.07 31 1 0.06 0.02 0.02 0.30 0.25 0.14 0.07 0.03 0.02 32 1 0.05 0.03 0.03 -0.06 -0.04 -0.04 0.02 0.01 0.02 33 1 -0.11 -0.07 -0.04 -0.25 -0.21 -0.13 -0.10 -0.06 -0.03 34 1 0.04 0.05 0.01 0.35 0.23 0.16 0.05 0.06 0.01 35 6 0.04 0.01 0.04 -0.04 -0.04 -0.05 0.03 0.01 0.03 36 1 -0.27 0.22 0.02 0.21 -0.20 -0.04 -0.22 0.19 0.03 37 1 0.05 -0.06 0.08 -0.20 0.18 -0.07 0.07 -0.07 0.07 19 20 21 A A A Frequencies -- 428.6141 438.8186 463.9332 Red. masses -- 2.1500 5.2973 1.3668 Frc consts -- 0.2327 0.6010 0.1733 IR Inten -- 7.4970 18.2720 161.6515 Atom AN X Y Z X Y Z X Y Z 1 15 -0.05 -0.01 -0.04 0.10 0.23 -0.05 -0.04 0.03 0.00 2 6 -0.03 0.05 -0.01 0.03 0.19 -0.10 -0.01 -0.00 -0.00 3 6 -0.01 0.08 0.00 -0.02 -0.05 -0.01 0.00 -0.00 0.01 4 6 0.00 -0.07 0.07 -0.03 -0.11 0.03 0.00 0.01 0.01 5 6 0.05 0.04 -0.00 -0.06 0.12 -0.11 0.02 0.01 0.01 6 6 0.05 0.05 -0.02 -0.04 -0.06 0.04 0.02 0.00 0.01 7 6 0.03 -0.07 0.08 -0.04 -0.06 0.06 0.01 0.00 -0.00 8 1 0.05 -0.16 0.18 -0.06 -0.21 0.13 0.02 0.01 0.01 9 1 0.05 0.09 -0.04 -0.01 -0.16 0.11 0.00 -0.00 0.01 10 1 0.06 0.05 -0.03 -0.06 0.25 -0.20 0.02 0.00 0.01 11 1 -0.03 -0.19 0.11 -0.02 -0.24 0.14 -0.00 0.01 0.00 12 1 0.02 0.10 -0.01 -0.06 -0.15 0.06 0.01 -0.00 0.01 13 6 0.01 0.01 0.03 0.01 0.07 -0.01 0.01 0.01 0.00 14 6 0.01 0.01 0.05 -0.08 -0.03 -0.00 0.00 -0.01 -0.00 15 6 0.01 -0.03 -0.07 -0.06 -0.06 0.01 -0.01 -0.00 0.01 16 6 -0.01 0.02 0.02 -0.04 -0.13 0.06 -0.01 -0.01 0.00 17 6 -0.00 0.03 0.03 0.01 -0.09 0.03 0.00 -0.01 -0.01 18 6 0.03 -0.02 -0.07 0.02 -0.07 0.03 0.01 -0.00 0.01 19 1 0.05 -0.05 -0.15 -0.05 -0.13 0.03 0.01 -0.01 0.00 20 1 -0.01 0.06 0.06 -0.00 -0.05 0.00 0.00 -0.00 -0.02 21 1 -0.02 0.04 0.05 -0.04 -0.12 0.07 -0.01 -0.01 0.00 22 1 0.01 -0.07 -0.14 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 23 1 0.01 0.02 0.09 -0.06 -0.10 0.03 0.00 -0.02 -0.01 24 6 -0.06 -0.04 -0.01 0.09 0.06 0.10 -0.03 -0.01 -0.00 25 6 -0.02 -0.03 -0.00 -0.02 -0.08 0.01 -0.00 -0.01 -0.01 26 6 0.07 0.04 0.03 0.00 -0.06 -0.04 0.02 0.01 -0.01 27 6 -0.04 -0.04 -0.03 0.10 0.04 0.00 0.00 -0.02 -0.02 28 6 -0.02 -0.01 0.00 -0.06 -0.04 -0.01 0.01 -0.01 -0.00 29 6 0.06 0.04 0.05 -0.02 -0.04 0.05 0.02 -0.00 0.01 30 1 0.14 0.10 0.09 -0.08 -0.07 0.03 0.05 0.01 0.02 31 1 -0.03 -0.00 -0.00 -0.17 -0.05 -0.06 0.01 0.01 0.00 32 1 -0.10 -0.07 -0.06 0.18 0.10 0.01 -0.00 -0.03 -0.02 33 1 0.15 0.10 0.06 -0.04 -0.10 -0.08 0.04 0.03 0.01 34 1 -0.01 -0.05 -0.00 -0.07 -0.18 -0.02 0.01 0.00 -0.00 35 6 -0.06 -0.05 -0.04 0.02 -0.05 -0.04 0.09 -0.11 -0.04 36 1 0.54 -0.41 0.04 0.06 -0.26 -0.29 -0.48 0.39 0.07 37 1 -0.20 0.27 -0.16 -0.10 -0.09 0.18 -0.50 0.57 0.05 22 23 24 A A A Frequencies -- 470.5742 513.6270 518.4908 Red. masses -- 2.8495 4.5725 3.6947 Frc consts -- 0.3718 0.7107 0.5852 IR Inten -- 23.3459 32.5385 50.8413 Atom AN X Y Z X Y Z X Y Z 1 15 0.13 -0.05 -0.03 0.17 -0.10 0.08 0.04 -0.12 -0.05 2 6 -0.01 -0.08 0.12 0.05 0.20 -0.08 -0.02 0.09 -0.03 3 6 -0.06 0.05 0.00 0.00 -0.02 -0.03 -0.03 0.01 0.03 4 6 -0.05 0.03 -0.05 -0.01 -0.10 0.01 -0.01 -0.03 0.02 5 6 -0.03 -0.09 0.02 -0.06 0.09 -0.10 0.01 0.05 -0.04 6 6 0.01 0.08 -0.02 -0.04 -0.07 0.06 0.01 -0.04 0.03 7 6 -0.02 0.05 0.07 -0.03 0.02 0.03 -0.00 0.03 0.02 8 1 -0.01 0.11 0.04 -0.07 -0.13 0.08 0.01 -0.01 0.08 9 1 0.07 0.17 -0.08 0.02 -0.23 0.16 0.03 -0.11 0.08 10 1 -0.01 -0.19 0.04 -0.06 0.14 -0.14 0.02 0.07 -0.07 11 1 -0.06 0.08 -0.11 0.01 -0.24 0.14 -0.03 -0.11 0.04 12 1 -0.10 0.12 -0.04 -0.06 -0.15 0.06 -0.04 -0.04 0.06 13 6 -0.01 -0.02 -0.06 -0.04 -0.06 -0.09 -0.06 0.08 0.25 14 6 -0.02 0.01 0.00 -0.03 0.03 -0.02 -0.00 0.01 0.01 15 6 0.00 0.01 0.02 0.02 0.04 0.03 0.04 -0.03 -0.10 16 6 0.02 -0.02 -0.04 0.04 0.01 -0.06 -0.00 0.09 0.14 17 6 0.00 0.01 0.03 -0.02 0.01 0.04 0.00 -0.04 -0.11 18 6 -0.01 0.00 0.00 -0.07 0.01 -0.02 -0.04 0.01 0.00 19 1 -0.03 0.01 0.04 -0.08 0.04 0.04 -0.00 -0.06 -0.19 20 1 -0.00 0.02 0.08 -0.02 -0.01 0.14 0.04 -0.17 -0.32 21 1 0.02 -0.03 -0.07 0.06 -0.01 -0.09 -0.01 0.12 0.22 22 1 0.01 0.04 0.06 0.02 0.09 0.10 0.07 -0.14 -0.33 23 1 -0.02 0.03 0.04 -0.05 0.10 0.02 0.02 -0.03 -0.20 24 6 0.12 0.04 0.03 -0.10 -0.13 -0.11 0.11 0.02 0.02 25 6 -0.03 -0.02 0.02 -0.02 0.01 -0.00 0.00 -0.02 0.04 26 6 -0.05 -0.02 0.01 0.04 0.06 0.07 -0.04 -0.03 0.02 27 6 0.02 0.09 0.05 -0.13 -0.02 -0.00 0.01 0.07 0.04 28 6 -0.07 -0.01 -0.03 0.05 0.06 0.01 -0.05 0.00 -0.03 29 6 -0.02 0.02 -0.02 0.01 0.04 -0.06 -0.00 0.02 -0.02 30 1 -0.08 0.00 -0.01 0.09 0.13 0.01 -0.09 0.00 -0.01 31 1 -0.12 -0.08 -0.06 0.20 0.09 0.07 -0.11 -0.08 -0.05 32 1 0.08 0.13 0.07 -0.18 -0.06 -0.01 0.05 0.10 0.05 33 1 -0.09 -0.07 -0.03 0.18 0.15 0.12 -0.09 -0.10 -0.05 34 1 -0.11 -0.03 -0.01 0.04 0.15 0.03 -0.08 -0.01 0.00 35 6 -0.06 -0.05 -0.07 -0.04 0.02 0.06 0.02 0.03 -0.09 36 1 0.22 -0.27 -0.11 -0.19 0.11 0.04 -0.25 0.36 0.09 37 1 -0.52 0.46 0.03 -0.29 0.22 0.18 0.10 0.04 -0.20 25 26 27 A A A Frequencies -- 524.4337 631.7573 632.5220 Red. masses -- 4.0657 6.4212 6.4188 Frc consts -- 0.6588 1.5100 1.5131 IR Inten -- 30.3540 0.1539 0.0752 Atom AN X Y Z X Y Z X Y Z 1 15 0.11 0.09 -0.04 -0.01 0.01 -0.00 -0.01 0.00 -0.01 2 6 0.04 -0.13 0.11 -0.04 0.03 0.05 0.03 -0.04 -0.06 3 6 0.01 -0.02 -0.02 0.05 0.07 0.12 -0.07 -0.09 -0.14 4 6 0.00 0.04 -0.06 0.15 -0.02 -0.04 -0.19 0.04 0.05 5 6 -0.05 -0.10 0.03 0.04 -0.03 -0.05 -0.03 0.04 0.07 6 6 -0.03 0.06 -0.03 -0.05 -0.08 -0.14 0.07 0.10 0.16 7 6 -0.02 -0.00 0.02 -0.14 0.02 0.03 0.18 -0.03 -0.04 8 1 -0.05 0.09 -0.08 -0.10 0.05 0.09 0.12 -0.07 -0.11 9 1 0.01 0.19 -0.12 0.02 -0.08 -0.14 -0.03 0.10 0.16 10 1 -0.05 -0.13 0.06 -0.05 0.06 0.10 0.08 -0.08 -0.12 11 1 0.02 0.19 -0.12 0.10 -0.06 -0.10 -0.14 0.07 0.12 12 1 -0.04 0.09 -0.08 -0.01 0.08 0.13 0.02 -0.10 -0.15 13 6 -0.02 0.13 0.14 0.01 0.01 -0.00 -0.10 0.03 -0.03 14 6 -0.06 0.01 -0.00 0.01 0.01 -0.00 -0.21 -0.12 0.02 15 6 -0.02 -0.04 -0.07 -0.02 0.02 -0.01 0.11 -0.21 0.11 16 6 -0.03 -0.02 0.12 -0.01 -0.01 0.00 0.10 -0.03 0.03 17 6 0.03 -0.06 -0.05 -0.01 -0.01 0.00 0.23 0.12 -0.02 18 6 0.01 -0.01 0.02 0.02 -0.02 0.01 -0.09 0.19 -0.10 19 1 -0.02 -0.11 -0.09 0.02 -0.02 0.01 -0.18 0.11 -0.08 20 1 0.05 -0.10 -0.21 -0.01 0.01 -0.00 0.25 0.01 0.03 21 1 -0.03 -0.00 0.17 0.01 -0.02 0.01 -0.19 0.04 -0.06 22 1 0.05 -0.06 -0.23 -0.02 0.02 -0.01 0.21 -0.12 0.08 23 1 -0.03 -0.08 -0.10 0.01 -0.01 0.00 -0.23 -0.02 -0.03 24 6 -0.16 -0.14 -0.06 -0.01 0.08 -0.10 -0.01 0.03 -0.04 25 6 -0.01 -0.03 0.02 0.14 -0.04 -0.25 0.06 -0.02 -0.10 26 6 0.08 0.05 0.04 0.13 -0.25 0.10 0.05 -0.10 0.04 27 6 -0.11 -0.06 -0.05 0.01 -0.08 0.11 0.00 -0.03 0.04 28 6 0.06 0.06 0.04 -0.15 0.05 0.27 -0.06 0.02 0.11 29 6 -0.02 -0.01 0.02 -0.12 0.23 -0.08 -0.05 0.09 -0.03 30 1 0.09 0.09 0.09 -0.04 0.16 -0.21 -0.02 0.06 -0.08 31 1 0.21 0.19 0.11 -0.09 -0.07 0.29 -0.03 -0.02 0.12 32 1 -0.16 -0.10 -0.09 0.03 0.10 -0.22 0.02 0.04 -0.09 33 1 0.26 0.15 0.09 0.02 -0.18 0.23 0.01 -0.07 0.09 34 1 0.12 0.06 0.07 0.08 0.05 -0.27 0.04 0.02 -0.10 35 6 -0.01 0.03 -0.05 0.00 -0.00 -0.01 0.00 -0.00 -0.01 36 1 -0.11 -0.06 -0.26 -0.03 0.01 -0.02 0.01 -0.00 -0.01 37 1 0.00 -0.18 0.16 -0.03 0.02 0.01 0.03 -0.01 -0.03 28 29 30 A A A Frequencies -- 633.1272 686.4342 706.8792 Red. masses -- 6.4176 6.4104 2.6468 Frc consts -- 1.5157 1.7796 0.7792 IR Inten -- 0.1184 3.0457 16.7965 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.01 0.00 0.03 -0.03 -0.03 0.00 -0.04 0.00 2 6 -0.06 0.04 0.06 0.13 0.03 0.06 0.01 -0.07 0.05 3 6 0.07 0.11 0.18 0.07 -0.04 -0.07 0.01 0.06 -0.05 4 6 0.22 -0.03 -0.04 0.06 -0.06 -0.07 0.00 -0.08 0.04 5 6 0.06 -0.04 -0.07 -0.13 -0.03 -0.06 -0.01 0.05 -0.04 6 6 -0.08 -0.12 -0.20 -0.02 0.06 0.11 -0.00 -0.07 0.07 7 6 -0.20 0.03 0.04 -0.02 0.07 0.10 0.00 0.06 -0.02 8 1 -0.13 0.08 0.13 -0.09 0.03 0.00 -0.00 0.22 -0.14 9 1 0.02 -0.13 -0.20 0.15 0.06 0.10 0.02 0.03 0.00 10 1 -0.07 0.10 0.15 -0.12 -0.02 -0.08 -0.01 0.24 -0.17 11 1 0.14 -0.09 -0.14 0.15 0.02 0.04 0.02 0.02 -0.01 12 1 -0.01 0.12 0.18 -0.06 -0.02 -0.07 -0.01 0.21 -0.14 13 6 -0.09 0.02 -0.02 -0.04 -0.13 0.04 0.01 0.11 0.08 14 6 -0.18 -0.11 0.02 0.09 -0.04 0.06 -0.04 0.00 -0.10 15 6 0.10 -0.19 0.10 0.10 -0.05 0.01 -0.08 0.09 0.09 16 6 0.09 -0.02 0.02 0.04 0.13 -0.02 -0.01 -0.10 -0.04 17 6 0.20 0.12 -0.01 -0.11 -0.01 -0.04 0.05 0.05 0.13 18 6 -0.09 0.17 -0.09 -0.11 0.00 0.01 0.08 -0.03 -0.07 19 1 -0.16 0.10 -0.08 -0.02 0.09 0.00 0.07 -0.20 -0.36 20 1 0.22 0.01 0.03 -0.08 -0.16 0.00 0.06 0.05 -0.12 21 1 -0.17 0.04 -0.06 0.04 0.14 -0.00 0.05 -0.25 -0.38 22 1 0.18 -0.11 0.08 -0.02 -0.17 0.02 0.03 0.06 -0.13 23 1 -0.20 -0.01 -0.03 0.07 0.07 0.02 0.01 -0.19 -0.37 24 6 -0.01 -0.00 0.05 -0.16 0.17 0.09 -0.03 0.02 0.01 25 6 -0.05 0.03 0.08 -0.03 0.13 -0.14 0.00 0.03 -0.02 26 6 -0.05 0.10 -0.05 -0.02 0.12 -0.16 -0.02 0.02 -0.03 27 6 0.02 0.01 -0.05 0.16 -0.17 -0.08 0.03 -0.02 -0.01 28 6 0.06 -0.03 -0.08 -0.04 -0.07 0.18 -0.02 -0.02 0.03 29 6 0.04 -0.09 0.05 -0.04 -0.06 0.19 -0.00 -0.01 0.04 30 1 0.02 -0.07 0.07 0.07 -0.14 0.04 0.04 0.00 0.03 31 1 0.01 0.03 -0.10 -0.20 0.17 0.13 -0.03 0.03 0.02 32 1 0.01 -0.06 0.07 0.15 -0.18 -0.08 0.06 -0.01 0.01 33 1 -0.03 0.08 -0.08 -0.19 0.22 0.04 -0.03 0.05 0.01 34 1 -0.02 -0.03 0.08 0.09 -0.07 -0.11 0.04 0.01 -0.01 35 6 -0.00 -0.00 0.01 0.00 -0.01 -0.10 -0.01 -0.01 -0.00 36 1 -0.02 0.02 0.02 0.02 -0.02 -0.11 0.02 0.03 0.08 37 1 -0.01 0.01 0.01 -0.01 0.01 -0.10 0.03 0.02 -0.09 31 32 33 A A A Frequencies -- 709.3624 709.9327 713.9225 Red. masses -- 3.1944 3.6487 3.1599 Frc consts -- 0.9471 1.0835 0.9489 IR Inten -- 11.2067 38.7658 7.4859 Atom AN X Y Z X Y Z X Y Z 1 15 -0.06 0.04 -0.01 -0.09 0.04 -0.01 0.03 0.05 -0.00 2 6 0.08 0.10 -0.02 0.11 -0.07 0.11 -0.05 -0.07 0.01 3 6 0.06 -0.10 0.00 0.09 0.03 -0.11 -0.04 0.06 0.00 4 6 0.07 0.06 -0.11 0.09 -0.15 -0.01 -0.04 -0.04 0.07 5 6 -0.09 -0.09 0.00 -0.12 0.03 -0.09 0.06 0.05 0.00 6 6 -0.02 0.13 0.01 -0.03 -0.04 0.15 0.01 -0.09 -0.01 7 6 -0.02 -0.02 0.11 -0.02 0.12 0.05 0.01 0.01 -0.07 8 1 -0.07 -0.24 0.18 -0.07 0.33 -0.18 0.04 0.18 -0.14 9 1 0.10 0.02 0.07 0.14 0.14 0.03 -0.07 0.03 -0.08 10 1 -0.10 -0.29 0.15 -0.12 0.33 -0.26 0.06 0.24 -0.12 11 1 0.14 0.02 0.03 0.19 0.10 -0.00 -0.09 0.05 -0.06 12 1 -0.03 -0.26 0.10 -0.04 0.27 -0.24 0.02 0.21 -0.09 13 6 -0.03 -0.00 0.11 -0.00 -0.04 -0.04 -0.03 -0.07 0.06 14 6 0.05 -0.06 -0.05 0.02 -0.01 0.04 0.08 -0.06 0.02 15 6 0.03 0.01 0.12 0.03 -0.05 -0.04 0.08 -0.03 0.07 16 6 0.03 0.02 -0.08 0.00 0.04 0.02 0.04 0.09 -0.05 17 6 -0.06 0.05 0.09 -0.00 -0.01 -0.06 -0.10 0.01 0.02 18 6 -0.03 -0.03 -0.07 -0.02 0.02 0.02 -0.09 -0.02 -0.03 19 1 0.04 -0.11 -0.34 -0.03 0.09 0.17 -0.01 0.01 -0.14 20 1 -0.02 -0.08 -0.05 -0.02 0.01 0.07 -0.06 -0.15 -0.01 21 1 0.06 -0.10 -0.37 -0.05 0.12 0.18 0.05 0.04 -0.17 22 1 0.00 -0.10 -0.03 -0.01 -0.02 0.09 -0.01 -0.16 0.01 23 1 0.07 -0.12 -0.31 -0.01 0.08 0.18 0.08 -0.02 -0.12 24 6 0.05 -0.03 -0.01 0.04 -0.08 -0.04 0.11 0.06 0.03 25 6 0.00 -0.05 0.04 0.04 -0.04 0.06 -0.07 -0.07 -0.02 26 6 0.03 -0.03 0.05 -0.01 -0.08 0.06 0.11 0.05 0.06 27 6 -0.05 0.04 0.02 -0.05 0.08 0.04 -0.08 -0.03 -0.02 28 6 0.03 0.03 -0.04 -0.01 0.01 -0.08 0.10 0.08 0.03 29 6 0.01 0.01 -0.05 0.04 0.03 -0.07 -0.07 -0.05 -0.05 30 1 -0.09 -0.01 -0.04 0.02 0.09 0.00 -0.28 -0.19 -0.14 31 1 0.01 -0.08 -0.06 0.07 -0.08 -0.06 -0.01 -0.04 -0.02 32 1 -0.12 -0.01 -0.02 -0.01 0.11 0.04 -0.33 -0.21 -0.14 33 1 0.02 -0.10 -0.03 0.07 -0.12 -0.03 -0.01 -0.05 -0.01 34 1 -0.09 -0.04 0.00 0.02 0.05 0.06 -0.29 -0.21 -0.11 35 6 -0.00 -0.01 -0.02 0.00 -0.02 -0.01 0.02 0.01 -0.01 36 1 0.00 0.03 0.04 0.06 -0.03 0.04 0.00 -0.06 -0.13 37 1 0.04 -0.00 -0.09 0.00 0.04 -0.07 -0.05 -0.01 0.11 34 35 36 A A A Frequencies -- 715.6326 760.6517 762.4444 Red. masses -- 2.6079 1.5383 1.5256 Frc consts -- 0.7869 0.5244 0.5225 IR Inten -- 26.8766 27.1380 8.6708 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 0.05 -0.00 -0.00 -0.01 -0.01 0.02 -0.00 -0.00 2 6 -0.05 -0.02 -0.01 0.00 0.01 -0.01 -0.00 0.05 -0.03 3 6 -0.03 0.02 0.02 -0.00 -0.00 0.01 -0.01 -0.03 0.02 4 6 -0.04 0.01 0.04 0.00 -0.00 -0.00 -0.01 -0.00 0.01 5 6 0.05 0.01 0.02 -0.00 -0.01 0.00 0.01 -0.04 0.03 6 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.00 7 6 0.01 -0.03 -0.05 -0.00 -0.00 0.01 0.00 -0.04 0.02 8 1 0.04 0.07 -0.07 -0.00 0.02 -0.00 0.01 0.10 -0.07 9 1 -0.07 0.03 -0.08 0.01 0.04 -0.02 -0.00 0.25 -0.17 10 1 0.05 0.09 -0.03 -0.00 0.03 -0.02 0.01 0.21 -0.13 11 1 -0.07 0.04 -0.05 0.00 0.04 -0.03 -0.01 0.23 -0.15 12 1 0.02 0.07 -0.02 -0.01 0.01 -0.00 0.00 0.07 -0.04 13 6 -0.03 -0.06 0.06 -0.01 0.04 0.08 -0.01 0.04 0.09 14 6 0.07 -0.05 0.01 0.01 -0.02 -0.05 0.00 -0.02 -0.05 15 6 0.07 -0.03 0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.03 0.08 -0.05 0.01 -0.03 -0.06 0.01 -0.03 -0.07 17 6 -0.10 0.01 0.03 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 18 6 -0.08 -0.02 -0.03 0.01 -0.02 -0.05 -0.00 -0.02 -0.05 19 1 -0.01 -0.01 -0.16 -0.02 0.04 0.11 -0.02 0.05 0.11 20 1 -0.06 -0.14 -0.02 -0.05 0.13 0.31 -0.06 0.13 0.34 21 1 0.06 0.02 -0.18 -0.04 0.11 0.26 -0.04 0.13 0.29 22 1 -0.01 -0.15 -0.01 -0.05 0.13 0.30 -0.05 0.14 0.33 23 1 0.07 -0.03 -0.13 -0.01 0.04 0.09 -0.02 0.05 0.09 24 6 -0.08 -0.08 -0.05 0.09 0.06 0.04 -0.06 -0.04 -0.03 25 6 0.07 0.03 0.04 -0.05 -0.03 -0.02 0.03 0.03 0.01 26 6 -0.09 -0.08 -0.03 -0.00 -0.00 -0.00 0.00 0.01 -0.00 27 6 0.04 0.05 0.03 -0.06 -0.05 -0.03 0.05 0.03 0.02 28 6 -0.10 -0.06 -0.05 -0.00 -0.00 0.00 0.00 0.00 0.01 29 6 0.06 0.05 0.02 -0.06 -0.04 -0.02 0.04 0.03 0.02 30 1 0.32 0.24 0.15 0.14 0.10 0.07 -0.09 -0.07 -0.04 31 1 0.12 0.07 0.04 0.34 0.25 0.16 -0.26 -0.17 -0.11 32 1 0.36 0.28 0.16 0.29 0.21 0.13 -0.21 -0.16 -0.10 33 1 0.13 0.06 0.04 0.33 0.24 0.14 -0.24 -0.16 -0.10 34 1 0.32 0.24 0.14 0.09 0.07 0.04 -0.07 -0.05 -0.03 35 6 0.01 0.02 0.00 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 36 1 -0.02 -0.07 -0.15 -0.01 0.05 0.07 -0.03 0.04 0.02 37 1 -0.05 -0.04 0.14 0.06 -0.01 -0.10 0.01 -0.00 -0.02 37 38 39 A A A Frequencies -- 768.1052 864.5758 872.1744 Red. masses -- 1.5471 1.2470 1.2452 Frc consts -- 0.5378 0.5492 0.5581 IR Inten -- 29.4316 0.1792 0.2871 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 2 6 0.00 0.11 -0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.05 0.03 -0.00 0.00 -0.00 -0.00 -0.02 0.01 4 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.02 5 6 -0.00 -0.08 0.05 0.00 0.00 -0.00 0.00 -0.01 0.01 6 6 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.03 -0.02 7 6 -0.00 -0.06 0.04 -0.00 -0.00 0.00 0.00 0.03 -0.02 8 1 0.00 0.16 -0.10 0.00 0.02 -0.02 -0.01 -0.18 0.12 9 1 0.02 0.44 -0.28 -0.00 0.02 -0.02 -0.01 -0.18 0.11 10 1 0.01 0.37 -0.24 0.00 -0.00 0.00 0.00 0.04 -0.03 11 1 0.01 0.40 -0.25 -0.00 -0.03 0.02 0.00 0.22 -0.14 12 1 -0.00 0.11 -0.07 -0.00 -0.02 0.01 -0.00 0.14 -0.09 13 6 0.01 -0.03 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.01 0.02 0.03 0.01 -0.03 -0.06 -0.00 0.00 0.00 15 6 -0.01 0.01 -0.00 0.01 -0.03 -0.07 0.00 0.00 0.00 16 6 -0.01 0.01 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.01 0.00 0.00 -0.01 0.03 0.07 0.00 -0.00 -0.00 18 6 0.00 0.02 0.03 -0.01 0.03 0.07 -0.00 0.00 -0.00 19 1 0.01 -0.03 -0.06 0.06 -0.19 -0.45 -0.00 0.01 0.01 20 1 0.04 -0.08 -0.22 0.07 -0.19 -0.45 -0.00 0.00 0.01 21 1 0.03 -0.09 -0.18 -0.00 0.01 0.02 -0.00 0.00 0.00 22 1 0.04 -0.08 -0.22 -0.08 0.21 0.47 0.00 -0.00 -0.01 23 1 0.00 -0.02 -0.05 -0.06 0.18 0.42 0.00 -0.00 -0.01 24 6 0.03 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.04 -0.03 -0.02 26 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.04 -0.02 27 6 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 28 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.02 29 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.05 0.03 0.03 30 1 0.04 0.02 0.01 -0.02 -0.01 -0.01 -0.34 -0.25 -0.16 31 1 0.10 0.07 0.05 -0.02 -0.01 -0.01 -0.34 -0.24 -0.16 32 1 0.08 0.05 0.04 0.00 0.00 0.00 0.05 0.04 0.02 33 1 0.08 0.07 0.04 0.02 0.02 0.01 0.38 0.28 0.16 34 1 0.01 0.01 0.00 0.01 0.01 0.01 0.28 0.22 0.12 35 6 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 36 1 0.02 0.01 0.07 0.00 0.01 0.03 0.00 0.00 0.02 37 1 0.01 0.03 -0.05 0.01 0.00 -0.03 0.01 -0.00 -0.01 40 41 42 A A A Frequencies -- 875.7873 890.0589 937.2555 Red. masses -- 1.2426 1.4410 1.3485 Frc consts -- 0.5615 0.6726 0.6979 IR Inten -- 0.1265 65.1688 0.6113 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.05 0.05 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 -0.00 3 6 -0.00 -0.04 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 4 6 -0.00 -0.07 0.04 -0.02 0.01 0.01 -0.00 0.00 -0.00 5 6 -0.00 -0.01 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 6 6 0.00 0.06 -0.04 0.00 -0.00 -0.02 0.00 -0.00 0.00 7 6 0.00 0.05 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.00 8 1 -0.01 -0.35 0.23 -0.00 0.03 -0.02 -0.00 0.01 -0.01 9 1 -0.01 -0.39 0.25 -0.01 -0.05 0.01 0.00 0.00 -0.00 10 1 0.00 0.06 -0.04 0.02 -0.06 0.04 0.00 -0.02 0.01 11 1 0.01 0.45 -0.28 -0.04 -0.03 0.00 -0.00 -0.01 0.01 12 1 -0.00 0.28 -0.18 -0.02 0.05 -0.02 0.00 0.01 -0.01 13 6 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.01 -0.02 -0.04 14 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.03 0.08 15 6 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.01 16 6 0.00 -0.00 -0.00 0.01 0.02 0.01 0.02 -0.04 -0.09 17 6 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 -0.01 -0.02 18 6 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.04 0.09 19 1 0.00 -0.02 -0.04 -0.02 0.03 0.06 0.07 -0.23 -0.53 20 1 0.01 -0.01 -0.03 -0.02 -0.04 0.01 -0.02 0.05 0.11 21 1 -0.00 0.00 0.01 0.03 -0.02 -0.07 -0.09 0.24 0.54 22 1 -0.01 0.02 0.04 0.01 -0.04 -0.04 0.00 -0.02 -0.03 23 1 -0.00 0.01 0.03 -0.00 0.00 0.03 0.07 -0.20 -0.46 24 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 25 6 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.03 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 28 6 -0.03 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 30 1 0.15 0.11 0.07 0.03 0.02 0.01 -0.02 -0.01 -0.01 31 1 0.18 0.12 0.08 -0.01 -0.00 -0.00 0.01 0.00 0.00 32 1 -0.01 -0.01 -0.00 -0.03 -0.02 -0.02 0.01 0.01 0.01 33 1 -0.19 -0.13 -0.08 -0.02 -0.02 -0.01 -0.01 -0.00 -0.00 34 1 -0.14 -0.11 -0.06 0.00 0.02 0.00 -0.01 -0.01 -0.01 35 6 0.00 -0.00 -0.00 -0.10 -0.11 0.00 -0.01 -0.01 0.02 36 1 0.01 -0.01 -0.01 0.01 0.28 0.63 0.01 0.01 0.06 37 1 -0.01 0.01 -0.00 0.28 0.01 -0.62 0.01 0.01 -0.03 43 44 45 A A A Frequencies -- 940.4986 953.2371 973.4594 Red. masses -- 1.3320 1.3391 4.0970 Frc consts -- 0.6942 0.7169 2.2875 IR Inten -- 0.1436 0.4565 66.0536 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.20 2 6 0.00 -0.01 0.01 -0.00 -0.04 0.02 -0.04 -0.02 -0.02 3 6 0.00 0.00 -0.01 0.00 0.05 -0.03 0.01 0.02 0.03 4 6 -0.00 0.01 -0.00 -0.00 0.03 -0.02 0.02 -0.02 -0.02 5 6 0.00 -0.01 0.01 -0.01 -0.09 0.05 -0.03 -0.01 -0.02 6 6 -0.00 -0.01 0.00 -0.00 -0.02 0.01 0.01 0.04 0.04 7 6 -0.00 0.01 -0.01 0.00 0.09 -0.06 0.02 -0.01 0.00 8 1 -0.01 -0.07 0.04 -0.01 -0.50 0.34 0.01 0.03 -0.04 9 1 -0.00 0.04 -0.03 0.00 0.12 -0.08 0.06 -0.02 0.07 10 1 0.00 0.06 -0.03 0.01 0.51 -0.33 -0.02 -0.04 -0.05 11 1 -0.00 -0.03 0.02 -0.00 -0.17 0.11 0.03 0.02 -0.03 12 1 0.00 -0.04 0.02 0.01 -0.33 0.21 0.09 -0.00 0.04 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.04 0.00 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.04 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 0.02 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 19 1 -0.00 0.01 0.02 0.00 -0.01 -0.02 -0.02 0.05 0.15 20 1 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.02 -0.07 -0.11 21 1 0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.00 0.01 -0.03 22 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.15 23 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.05 -0.10 24 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.05 -0.02 -0.02 25 6 0.06 0.04 0.02 -0.01 -0.01 -0.00 -0.05 -0.02 0.02 26 6 0.01 0.01 0.01 0.00 -0.00 0.00 0.02 0.04 -0.01 27 6 -0.08 -0.05 -0.03 0.01 0.01 0.01 0.03 -0.02 -0.02 28 6 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.05 -0.02 0.05 29 6 0.07 0.05 0.03 -0.01 -0.00 -0.00 0.01 0.02 0.01 30 1 -0.43 -0.32 -0.21 0.05 0.04 0.02 -0.11 -0.07 -0.05 31 1 0.11 0.07 0.05 0.03 0.02 0.01 0.08 0.16 0.11 32 1 0.45 0.33 0.21 -0.08 -0.06 -0.04 -0.00 -0.03 -0.08 33 1 -0.09 -0.06 -0.04 -0.01 -0.01 -0.00 -0.14 -0.07 -0.08 34 1 -0.35 -0.28 -0.15 0.06 0.05 0.03 0.10 0.20 0.08 35 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.37 36 1 -0.00 0.01 0.03 -0.01 0.02 0.04 -0.08 0.11 0.48 37 1 0.00 0.00 -0.01 0.02 -0.01 -0.04 -0.12 0.07 0.50 46 47 48 A A A Frequencies -- 976.0349 982.5276 993.2417 Red. masses -- 1.3839 1.3915 1.3328 Frc consts -- 0.7768 0.7914 0.7747 IR Inten -- 1.9057 2.9804 0.5138 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.02 -0.00 0.00 0.02 0.00 -0.00 -0.01 2 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.01 -0.01 3 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.06 0.04 4 6 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 5 6 -0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.00 0.05 -0.03 6 6 0.00 0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.09 0.06 7 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.07 -0.05 8 1 -0.00 0.02 -0.02 -0.00 -0.02 0.02 -0.00 -0.42 0.28 9 1 0.01 -0.02 0.02 -0.01 0.07 -0.05 0.01 0.50 -0.32 10 1 -0.00 -0.01 -0.00 0.00 -0.07 0.06 -0.01 -0.33 0.21 11 1 0.00 0.02 -0.02 -0.00 0.00 0.00 0.00 -0.07 0.05 12 1 0.01 -0.02 0.01 -0.02 0.06 -0.05 -0.01 0.37 -0.23 13 6 0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.01 -0.04 -0.09 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.01 0.03 0.07 -0.00 0.01 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.02 0.02 -0.00 -0.01 0.00 -0.00 0.00 0.01 17 6 0.01 -0.04 -0.09 0.01 0.00 0.00 -0.00 -0.00 -0.01 18 6 -0.01 0.03 0.08 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 0.05 -0.19 -0.42 0.00 0.01 -0.00 -0.00 -0.01 -0.02 20 1 -0.08 0.20 0.48 0.01 0.00 0.00 -0.01 0.01 0.03 21 1 0.02 -0.04 -0.12 -0.00 -0.01 0.00 0.00 -0.01 -0.03 22 1 0.06 -0.17 -0.37 -0.00 0.01 -0.01 -0.00 0.00 0.01 23 1 -0.07 0.21 0.49 0.00 0.00 0.00 0.00 0.00 0.01 24 6 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.07 -0.05 -0.03 0.01 0.01 0.01 26 6 0.00 0.00 -0.00 0.05 0.03 0.02 -0.01 -0.00 -0.01 27 6 0.00 -0.00 -0.00 0.03 0.02 0.01 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.07 -0.05 -0.04 0.01 0.00 0.01 29 6 -0.00 0.00 0.00 0.06 0.04 0.03 -0.01 -0.00 -0.01 30 1 -0.01 -0.00 -0.00 -0.37 -0.27 -0.18 0.06 0.05 0.03 31 1 0.01 0.01 0.01 0.42 0.30 0.18 -0.04 -0.03 -0.01 32 1 0.00 -0.00 -0.01 -0.17 -0.12 -0.08 -0.00 -0.01 -0.01 33 1 -0.01 -0.00 -0.01 -0.21 -0.16 -0.09 0.05 0.04 0.02 34 1 0.01 0.02 0.01 0.39 0.31 0.16 -0.06 -0.05 -0.02 35 6 -0.00 0.00 0.03 0.00 -0.00 -0.05 -0.00 0.00 0.02 36 1 -0.00 0.00 0.03 0.01 -0.02 -0.06 0.01 -0.01 0.01 37 1 -0.01 0.01 0.05 0.02 -0.02 -0.06 -0.01 0.01 0.02 49 50 51 A A A Frequencies -- 1001.0127 1004.2946 1013.6939 Red. masses -- 1.2571 1.2696 1.3870 Frc consts -- 0.7422 0.7545 0.8397 IR Inten -- 0.0901 0.3769 0.1337 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.11 0.01 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.08 -0.05 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.04 0.05 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.01 0.02 8 1 0.00 -0.02 0.01 -0.00 0.03 -0.02 -0.03 0.11 -0.04 9 1 0.00 0.03 -0.02 0.00 -0.02 0.01 -0.01 -0.21 0.13 10 1 -0.00 -0.03 0.02 0.00 0.00 -0.00 0.05 0.33 -0.17 11 1 0.00 0.02 -0.01 -0.00 0.01 -0.01 -0.01 -0.48 0.31 12 1 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.03 0.52 -0.38 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 -0.02 -0.04 -0.00 -0.00 -0.00 0.04 0.01 -0.00 15 6 -0.01 0.03 0.08 0.00 -0.00 0.00 -0.01 0.01 0.00 16 6 0.01 -0.03 -0.08 0.00 0.00 -0.00 -0.01 -0.03 0.01 17 6 -0.01 0.03 0.06 -0.00 -0.00 -0.00 0.01 0.00 0.00 18 6 0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.03 0.02 -0.01 19 1 -0.02 0.10 0.22 0.00 -0.00 -0.00 -0.03 0.02 -0.01 20 1 0.06 -0.18 -0.41 -0.00 -0.00 0.00 0.01 -0.01 -0.01 21 1 -0.08 0.22 0.50 0.00 0.00 -0.00 -0.01 -0.02 0.03 22 1 0.08 -0.21 -0.49 0.00 0.00 0.00 -0.00 -0.01 -0.03 23 1 -0.05 0.14 0.31 -0.00 -0.00 -0.00 0.03 0.02 0.04 24 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 0.06 0.03 0.00 -0.01 -0.00 0.02 26 6 -0.00 0.00 -0.00 -0.07 -0.05 -0.03 -0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 0.05 0.06 0.03 0.01 -0.01 -0.01 28 6 -0.00 -0.00 0.00 -0.04 -0.03 -0.02 -0.00 -0.00 0.01 29 6 -0.00 0.00 -0.00 0.02 -0.00 0.02 -0.00 0.01 -0.01 30 1 0.00 0.00 -0.00 -0.15 -0.13 -0.07 -0.01 0.01 -0.02 31 1 -0.00 0.00 0.00 0.30 0.20 0.14 0.01 0.01 0.01 32 1 -0.00 -0.00 -0.00 -0.40 -0.26 -0.16 0.00 -0.02 -0.01 33 1 0.00 0.00 -0.00 0.43 0.32 0.19 0.01 0.01 -0.00 34 1 -0.01 -0.00 0.00 -0.32 -0.28 -0.15 -0.02 -0.01 0.01 35 6 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.01 36 1 -0.00 0.00 0.00 -0.00 0.01 0.02 0.01 -0.02 -0.00 37 1 -0.00 -0.00 0.01 -0.01 0.01 0.02 -0.01 0.01 0.03 52 53 54 A A A Frequencies -- 1015.1897 1016.1126 1017.5986 Red. masses -- 5.1646 6.0243 5.0618 Frc consts -- 3.1361 3.6647 3.0882 IR Inten -- 3.5131 1.9083 0.8467 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.04 2 6 0.02 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.01 -0.01 3 6 -0.01 -0.08 -0.21 0.01 0.11 0.14 0.01 0.08 0.22 4 6 -0.02 -0.02 0.04 0.02 -0.03 -0.01 0.03 0.02 -0.04 5 6 0.18 0.07 0.07 -0.15 -0.03 -0.07 -0.19 -0.07 -0.07 6 6 0.00 -0.03 -0.03 -0.00 0.02 0.03 -0.00 0.04 0.02 7 6 -0.17 0.07 0.10 0.14 -0.06 -0.08 0.18 -0.08 -0.10 8 1 -0.16 0.05 0.15 0.13 -0.07 -0.11 0.17 -0.01 -0.19 9 1 0.01 0.07 -0.08 -0.01 0.03 0.01 -0.03 -0.10 0.10 10 1 0.18 -0.08 0.17 -0.15 -0.08 -0.05 -0.19 0.09 -0.18 11 1 0.00 0.24 -0.10 0.00 0.07 -0.08 -0.00 -0.24 0.10 12 1 -0.01 -0.38 -0.03 0.02 -0.03 0.23 0.00 0.39 0.04 13 6 -0.00 0.00 -0.00 -0.01 -0.03 0.01 0.00 0.01 -0.01 14 6 -0.01 -0.00 0.00 0.31 0.07 0.01 -0.19 -0.04 -0.01 15 6 0.00 -0.01 -0.00 -0.04 0.03 -0.01 0.02 -0.01 0.01 16 6 0.00 0.01 -0.00 -0.09 -0.27 0.10 0.06 0.16 -0.06 17 6 -0.00 0.00 -0.00 0.05 0.00 0.00 -0.02 -0.00 -0.00 18 6 0.01 -0.01 0.01 -0.22 0.20 -0.12 0.13 -0.12 0.07 19 1 0.01 -0.01 0.01 -0.24 0.19 -0.13 0.14 -0.12 0.07 20 1 -0.00 0.01 -0.00 0.05 -0.02 0.03 -0.02 0.01 -0.02 21 1 -0.00 0.01 -0.02 -0.09 -0.28 0.12 0.06 0.17 -0.07 22 1 -0.00 0.00 0.03 -0.04 0.00 -0.04 0.02 0.01 0.02 23 1 -0.01 -0.02 -0.04 0.33 0.05 0.04 -0.20 -0.04 -0.02 24 6 0.02 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 25 6 -0.09 -0.01 0.27 -0.04 -0.00 0.13 -0.06 -0.01 0.16 26 6 -0.02 0.02 -0.04 -0.01 0.00 -0.02 -0.01 0.01 -0.02 27 6 0.18 -0.18 -0.08 0.09 -0.09 -0.04 0.12 -0.12 -0.05 28 6 -0.02 -0.01 0.04 -0.01 -0.01 0.02 -0.01 -0.01 0.01 29 6 -0.07 0.21 -0.18 -0.03 0.10 -0.08 -0.04 0.14 -0.11 30 1 -0.07 0.20 -0.20 -0.06 0.08 -0.11 -0.09 0.11 -0.14 31 1 0.04 0.00 0.05 0.03 0.01 0.03 0.04 -0.00 0.02 32 1 0.13 -0.23 -0.11 0.05 -0.12 -0.06 0.09 -0.15 -0.06 33 1 0.08 0.06 -0.01 0.06 0.04 0.00 0.04 0.04 0.00 34 1 -0.17 -0.07 0.25 -0.11 -0.06 0.11 -0.09 -0.05 0.16 35 6 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.07 36 1 0.01 -0.01 -0.03 -0.00 0.02 0.03 0.02 -0.02 -0.09 37 1 0.01 -0.01 0.00 0.01 0.01 -0.06 0.01 -0.00 -0.10 55 56 57 A A A Frequencies -- 1051.5477 1055.0221 1055.4206 Red. masses -- 3.2726 2.9558 2.8924 Frc consts -- 2.1321 1.9384 1.8983 IR Inten -- 0.8849 0.5728 1.0462 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.02 0.02 0.01 0.00 0.02 0.01 0.02 -0.01 2 6 0.01 0.00 0.01 -0.10 -0.03 -0.04 -0.04 -0.01 -0.02 3 6 0.00 0.00 -0.00 -0.07 0.01 0.01 -0.03 0.01 0.00 4 6 -0.01 0.01 0.01 0.15 -0.10 -0.15 0.06 -0.04 -0.06 5 6 -0.01 -0.00 -0.00 0.12 0.03 0.06 0.05 0.01 0.02 6 6 0.00 -0.01 -0.02 -0.05 0.12 0.19 -0.02 0.05 0.08 7 6 0.01 0.00 0.00 -0.02 -0.03 -0.06 -0.01 -0.01 -0.02 8 1 0.03 0.01 0.02 -0.16 -0.16 -0.22 -0.07 -0.07 -0.09 9 1 0.01 -0.01 -0.02 -0.41 0.15 0.21 -0.17 0.06 0.08 10 1 -0.02 0.01 0.01 0.13 0.05 0.07 0.06 0.01 0.03 11 1 0.01 0.02 0.03 -0.02 -0.24 -0.39 -0.01 -0.10 -0.17 12 1 -0.00 -0.01 0.01 -0.36 0.00 0.03 -0.14 -0.01 0.02 13 6 -0.00 -0.01 0.00 0.02 0.04 -0.02 -0.03 -0.09 0.04 14 6 0.00 -0.00 0.00 -0.02 0.02 -0.01 0.03 -0.06 0.03 15 6 -0.02 0.01 -0.01 0.08 -0.04 0.03 -0.19 0.10 -0.07 16 6 0.00 0.01 -0.01 -0.02 -0.05 0.02 0.04 0.12 -0.05 17 6 0.03 0.00 0.00 -0.09 -0.00 -0.02 0.22 -0.00 0.04 18 6 -0.01 -0.01 0.00 0.03 0.02 -0.00 -0.06 -0.04 0.00 19 1 -0.03 -0.04 0.00 0.11 0.09 -0.03 -0.26 -0.21 0.07 20 1 0.03 -0.02 0.02 -0.13 0.12 -0.07 0.31 -0.32 0.17 21 1 -0.00 0.02 -0.01 -0.01 -0.06 0.02 0.05 0.14 -0.04 22 1 -0.05 -0.02 -0.00 0.19 0.06 0.01 -0.46 -0.13 -0.02 23 1 0.01 -0.03 0.00 -0.03 0.11 -0.06 0.08 -0.29 0.14 24 6 0.10 -0.10 -0.05 0.01 -0.01 -0.00 -0.00 0.00 -0.00 25 6 0.03 -0.07 0.03 0.00 -0.01 0.00 -0.00 0.01 -0.00 26 6 -0.03 0.17 -0.20 -0.00 0.02 -0.02 0.00 -0.01 0.01 27 6 -0.09 0.10 0.04 -0.01 0.01 0.01 0.01 -0.01 -0.00 28 6 -0.06 -0.07 0.25 -0.00 -0.01 0.02 0.00 0.01 -0.01 29 6 0.04 -0.02 -0.07 0.00 0.00 -0.01 0.00 -0.00 0.01 30 1 0.21 -0.12 -0.26 0.01 -0.00 -0.02 -0.01 -0.00 0.01 31 1 0.11 -0.37 0.32 0.02 -0.05 0.02 -0.01 0.04 -0.02 32 1 -0.10 0.13 0.04 -0.01 0.00 0.02 0.01 -0.00 -0.02 33 1 0.15 0.03 -0.48 0.01 0.01 -0.04 -0.00 -0.00 0.03 34 1 0.22 -0.25 0.09 0.03 -0.04 0.01 -0.03 0.02 -0.01 35 6 0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 0.01 36 1 0.00 -0.00 -0.03 0.01 -0.00 -0.02 -0.01 0.02 0.04 37 1 0.01 -0.01 -0.04 0.01 -0.00 -0.04 0.01 -0.00 -0.00 58 59 60 A A A Frequencies -- 1100.6656 1107.7001 1111.1426 Red. masses -- 2.1417 1.8313 1.6671 Frc consts -- 1.5287 1.3239 1.2127 IR Inten -- 52.4604 8.7760 1.5079 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 2 6 0.06 0.03 0.05 -0.00 -0.00 -0.01 -0.05 0.00 0.01 3 6 -0.04 -0.01 -0.02 0.01 0.00 0.00 -0.03 -0.02 -0.04 4 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.05 -0.00 -0.01 5 6 -0.00 0.02 0.03 0.00 -0.00 -0.01 -0.03 0.02 0.03 6 6 -0.03 -0.03 -0.05 0.00 0.00 0.00 -0.00 -0.02 -0.03 7 6 0.06 -0.01 -0.01 -0.01 0.00 0.00 0.05 0.00 0.01 8 1 0.08 0.01 0.01 -0.02 -0.00 -0.01 0.18 0.11 0.16 9 1 -0.20 -0.02 -0.04 0.04 0.00 0.00 -0.06 -0.02 -0.03 10 1 -0.09 0.12 0.18 0.02 -0.02 -0.03 -0.14 0.13 0.20 11 1 0.03 0.02 0.01 -0.01 -0.00 -0.00 0.15 0.07 0.12 12 1 -0.33 -0.02 0.01 0.05 0.00 0.00 -0.17 -0.03 -0.03 13 6 -0.02 -0.01 0.00 0.01 0.02 -0.00 0.06 0.00 0.01 14 6 0.01 0.02 -0.01 0.00 -0.00 0.00 -0.07 -0.08 0.02 15 6 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.04 0.05 -0.03 16 6 -0.02 -0.00 -0.00 0.01 0.00 -0.00 0.08 -0.01 0.02 17 6 0.02 0.01 -0.00 -0.01 -0.01 0.00 -0.07 -0.04 0.01 18 6 0.01 -0.02 0.01 -0.01 0.01 -0.01 -0.02 0.10 -0.04 19 1 -0.02 -0.05 0.01 -0.01 0.01 0.00 0.20 0.29 -0.11 20 1 0.00 0.08 -0.03 0.00 -0.05 0.02 -0.03 -0.27 0.12 21 1 -0.10 0.02 -0.02 0.03 -0.00 0.01 0.49 -0.11 0.13 22 1 -0.00 -0.02 0.01 -0.02 -0.01 0.00 0.10 0.19 -0.06 23 1 -0.01 0.09 -0.04 0.01 -0.04 0.02 -0.00 -0.39 0.16 24 6 0.15 -0.14 -0.10 0.09 -0.12 0.01 0.00 0.00 -0.00 25 6 -0.03 0.06 -0.01 0.06 -0.04 -0.10 -0.00 0.00 0.00 26 6 -0.03 0.01 0.02 -0.06 0.10 -0.03 -0.00 -0.00 0.00 27 6 0.04 -0.03 -0.06 0.02 -0.06 0.06 0.00 0.00 -0.00 28 6 -0.06 0.04 0.07 0.01 0.01 -0.05 -0.00 0.00 0.00 29 6 0.02 -0.06 0.06 -0.07 0.08 0.02 -0.00 -0.00 -0.00 30 1 -0.05 -0.02 0.15 -0.37 0.26 0.37 0.01 -0.00 -0.00 31 1 -0.26 0.37 0.01 0.06 -0.06 -0.04 -0.01 0.01 0.00 32 1 0.05 0.07 -0.24 -0.01 -0.27 0.45 0.00 0.01 -0.02 33 1 -0.09 0.08 0.13 -0.30 0.25 0.25 0.00 -0.00 -0.00 34 1 -0.33 0.44 -0.10 0.18 -0.17 -0.07 -0.01 0.02 -0.00 35 6 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 0.02 -0.02 -0.03 -0.00 0.00 0.00 0.01 -0.01 0.00 37 1 -0.00 0.01 -0.02 0.01 -0.00 -0.01 -0.01 0.01 0.01 61 62 63 A A A Frequencies -- 1113.1681 1116.5455 1130.1162 Red. masses -- 1.7518 2.6396 2.8954 Frc consts -- 1.2789 1.9388 2.1787 IR Inten -- 8.3222 38.9642 24.8133 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.01 0.03 -0.04 -0.02 -0.03 -0.01 -0.04 0.03 2 6 -0.03 -0.04 -0.06 0.29 0.06 0.10 -0.02 -0.00 -0.01 3 6 0.07 0.03 0.05 -0.01 0.04 0.07 0.01 -0.00 0.00 4 6 -0.05 0.01 0.01 -0.11 0.00 -0.00 0.00 0.00 0.00 5 6 0.03 -0.03 -0.05 0.07 0.00 0.01 -0.00 -0.00 -0.00 6 6 0.03 0.04 0.07 -0.06 -0.03 -0.04 0.01 0.00 0.01 7 6 -0.10 0.01 0.00 -0.01 -0.03 -0.04 -0.01 -0.00 0.00 8 1 -0.23 -0.10 -0.14 -0.27 -0.25 -0.37 -0.00 0.01 0.00 9 1 0.27 0.04 0.06 -0.30 -0.00 -0.04 0.04 0.00 0.01 10 1 0.21 -0.23 -0.36 0.13 -0.07 -0.09 0.01 -0.01 -0.02 11 1 -0.15 -0.07 -0.10 -0.33 -0.16 -0.28 0.01 0.01 0.01 12 1 0.47 0.03 0.02 -0.31 0.04 0.10 0.04 0.01 -0.01 13 6 0.02 -0.02 0.01 0.03 0.02 -0.00 0.11 0.31 -0.13 14 6 -0.03 -0.03 0.01 -0.02 -0.03 0.01 0.07 0.00 0.01 15 6 -0.01 0.03 -0.02 -0.01 0.02 -0.01 0.01 -0.11 0.05 16 6 0.03 -0.01 0.01 0.03 -0.00 0.01 0.01 0.06 -0.03 17 6 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.06 -0.07 0.03 18 6 -0.00 0.04 -0.02 -0.01 0.04 -0.02 -0.06 0.01 -0.01 19 1 0.11 0.14 -0.05 0.06 0.10 -0.03 -0.39 -0.28 0.08 20 1 -0.01 -0.08 0.04 -0.01 -0.12 0.05 0.01 -0.40 0.16 21 1 0.21 -0.06 0.06 0.19 -0.04 0.05 -0.06 0.08 -0.04 22 1 0.07 0.11 -0.03 0.03 0.06 -0.02 -0.28 -0.37 0.12 23 1 -0.01 -0.14 0.05 0.01 -0.18 0.08 0.15 -0.32 0.14 24 6 0.06 -0.06 -0.05 -0.02 0.03 0.02 0.01 -0.00 -0.01 25 6 -0.02 0.03 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 26 6 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.01 0.01 27 6 0.02 -0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 28 6 -0.03 0.02 0.04 0.01 -0.01 -0.01 -0.01 0.00 0.01 29 6 0.02 -0.04 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.00 30 1 0.02 -0.04 0.02 0.01 0.01 -0.02 0.03 -0.03 -0.02 31 1 -0.12 0.16 0.01 0.05 -0.07 -0.00 -0.03 0.04 0.00 32 1 0.02 0.06 -0.15 -0.01 -0.01 0.04 0.00 0.03 -0.07 33 1 -0.01 0.01 0.03 0.03 -0.02 -0.03 0.01 -0.01 -0.00 34 1 -0.16 0.22 -0.04 0.06 -0.07 0.02 -0.04 0.06 -0.00 35 6 0.01 0.00 -0.02 0.01 0.00 0.03 0.00 0.00 -0.03 36 1 -0.00 -0.01 -0.05 0.00 -0.02 -0.00 0.01 -0.02 -0.05 37 1 0.02 -0.02 -0.03 -0.04 0.03 0.07 -0.01 -0.00 -0.01 64 65 66 A A A Frequencies -- 1193.3388 1194.2349 1195.3466 Red. masses -- 1.1070 1.1032 1.1029 Frc consts -- 0.9288 0.9270 0.9284 IR Inten -- 0.0077 0.2241 0.1625 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.03 -0.02 -0.04 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 -0.03 0.03 0.05 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.04 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.01 -0.01 -0.01 -0.06 -0.05 -0.08 -0.01 -0.01 -0.01 9 1 0.04 -0.00 -0.00 0.42 -0.02 -0.02 0.04 -0.00 -0.00 10 1 -0.03 0.03 0.05 -0.30 0.32 0.50 -0.03 0.03 0.05 11 1 -0.03 -0.02 -0.03 -0.30 -0.24 -0.38 -0.03 -0.02 -0.04 12 1 0.02 -0.00 -0.00 0.22 -0.01 -0.02 0.02 -0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.03 0.01 16 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.06 -0.01 0.02 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.04 -0.02 18 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 19 1 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.13 -0.11 0.03 20 1 -0.00 0.01 -0.01 0.01 -0.04 0.02 -0.10 0.44 -0.21 21 1 0.02 -0.00 0.00 -0.06 0.02 -0.02 0.62 -0.15 0.16 22 1 -0.01 -0.01 0.00 0.04 0.03 -0.01 -0.36 -0.33 0.08 23 1 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.03 0.14 -0.06 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.03 -0.02 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.01 -0.03 0.06 0.00 0.00 -0.01 0.00 0.00 -0.00 28 6 -0.02 0.04 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 30 1 0.08 -0.05 -0.10 -0.01 0.01 0.01 -0.00 -0.00 -0.00 31 1 -0.24 0.38 -0.07 0.02 -0.04 0.01 0.01 -0.01 0.00 32 1 -0.04 -0.31 0.60 0.00 0.03 -0.06 0.00 0.01 -0.02 33 1 0.30 -0.19 -0.37 -0.03 0.02 0.03 -0.01 0.01 0.02 34 1 -0.10 0.15 -0.04 0.01 -0.01 0.00 0.01 -0.01 0.00 35 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 67 68 69 A A A Frequencies -- 1214.2105 1217.7709 1222.1349 Red. masses -- 1.1512 1.1501 1.1483 Frc consts -- 0.9999 1.0048 1.0105 IR Inten -- 7.2403 9.1271 4.1342 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 3 6 0.02 -0.00 -0.00 -0.05 0.01 0.01 -0.01 0.00 0.00 4 6 -0.01 -0.01 -0.01 0.02 0.02 0.03 0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.00 -0.00 0.05 0.00 0.01 0.01 0.00 0.00 7 6 0.01 0.01 0.01 -0.04 -0.03 -0.04 -0.01 -0.00 -0.01 8 1 0.09 0.07 0.11 -0.27 -0.21 -0.32 -0.04 -0.04 -0.05 9 1 -0.18 0.01 0.00 0.54 -0.02 -0.01 0.08 -0.00 -0.00 10 1 0.01 -0.01 -0.01 -0.01 0.02 0.03 -0.00 0.01 0.01 11 1 -0.07 -0.06 -0.09 0.22 0.17 0.27 0.03 0.02 0.04 12 1 0.14 -0.00 -0.01 -0.45 0.01 0.03 -0.07 0.00 0.01 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 14 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.03 15 6 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.03 -0.03 0.01 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.04 0.02 18 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.05 0.04 -0.01 19 1 -0.02 -0.02 0.00 -0.06 -0.05 0.02 0.37 0.32 -0.09 20 1 -0.00 0.02 -0.01 -0.02 0.08 -0.04 0.09 -0.42 0.20 21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 22 1 0.03 0.03 -0.01 0.06 0.06 -0.02 -0.35 -0.32 0.08 23 1 0.01 -0.03 0.01 0.02 -0.08 0.04 -0.10 0.45 -0.21 24 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.02 -0.05 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 26 6 -0.03 0.02 0.03 -0.01 0.01 0.01 -0.00 0.00 0.00 27 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 6 -0.03 0.04 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 29 6 0.04 -0.02 -0.04 0.01 -0.01 -0.01 0.00 -0.00 -0.01 30 1 0.28 -0.17 -0.33 0.09 -0.05 -0.10 0.04 -0.02 -0.04 31 1 -0.27 0.42 -0.07 -0.08 0.13 -0.02 -0.03 0.05 -0.01 32 1 -0.00 -0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 33 1 -0.26 0.16 0.31 -0.08 0.05 0.10 -0.03 0.02 0.03 34 1 0.27 -0.38 0.09 0.09 -0.13 0.03 0.03 -0.05 0.01 35 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 1327.6431 1332.9215 1335.5393 Red. masses -- 3.0430 2.7612 3.2855 Frc consts -- 3.1602 2.8903 3.4527 IR Inten -- 3.5568 3.0980 4.2959 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.00 2 6 0.02 -0.03 -0.03 -0.12 0.14 0.22 -0.01 0.00 0.01 3 6 -0.02 0.00 0.01 0.09 -0.03 -0.04 0.00 -0.00 -0.00 4 6 0.01 0.01 0.02 -0.06 -0.07 -0.11 -0.00 -0.00 -0.00 5 6 0.01 -0.01 -0.01 -0.03 0.04 0.06 -0.00 0.00 0.00 6 6 -0.02 0.00 0.00 0.14 -0.02 -0.02 0.00 -0.00 -0.00 7 6 0.00 0.01 0.02 -0.02 -0.06 -0.09 0.00 -0.00 -0.00 8 1 0.04 0.03 0.06 -0.26 -0.25 -0.38 -0.01 -0.01 -0.02 9 1 0.07 -0.00 0.00 -0.38 0.01 -0.01 -0.02 0.00 -0.00 10 1 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 11 1 -0.04 -0.03 -0.04 0.26 0.18 0.29 0.01 0.01 0.01 12 1 -0.08 0.00 0.01 0.46 -0.04 -0.06 0.03 -0.01 0.00 13 6 0.17 -0.04 0.05 0.02 -0.00 0.01 0.25 -0.07 0.06 14 6 -0.04 0.06 -0.03 -0.00 0.01 -0.00 -0.05 0.09 -0.05 15 6 -0.07 -0.05 0.01 -0.01 -0.01 0.00 -0.11 -0.08 0.02 16 6 0.06 -0.02 0.02 0.01 -0.00 0.00 0.09 -0.02 0.02 17 6 -0.03 0.08 -0.04 -0.00 0.01 -0.00 -0.04 0.12 -0.06 18 6 -0.07 -0.04 0.00 -0.01 -0.00 0.00 -0.10 -0.06 0.01 19 1 -0.20 -0.14 0.04 -0.02 -0.01 0.00 -0.27 -0.20 0.06 20 1 0.03 -0.19 0.09 0.00 -0.02 0.01 0.05 -0.29 0.13 21 1 -0.04 0.01 -0.01 -0.00 0.00 -0.00 -0.04 0.01 -0.01 22 1 0.15 0.15 -0.04 0.01 0.01 -0.00 0.23 0.23 -0.07 23 1 -0.08 0.23 -0.11 -0.01 0.02 -0.01 -0.11 0.33 -0.16 24 6 -0.02 -0.11 0.22 0.00 -0.02 0.04 0.01 0.09 -0.16 25 6 -0.03 0.07 -0.05 -0.01 0.02 -0.01 0.02 -0.05 0.03 26 6 0.06 -0.03 -0.10 0.01 -0.01 -0.02 -0.05 0.02 0.08 27 6 -0.01 -0.03 0.07 -0.00 -0.01 0.02 0.01 0.02 -0.05 28 6 -0.06 0.10 -0.03 -0.01 0.02 -0.01 0.04 -0.08 0.03 29 6 0.05 -0.01 -0.09 0.01 -0.01 -0.02 -0.04 0.01 0.06 30 1 0.24 -0.12 -0.32 0.03 -0.01 -0.03 -0.17 0.09 0.23 31 1 0.17 -0.27 0.03 0.03 -0.05 0.01 -0.13 0.20 -0.02 32 1 -0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.00 -0.00 33 1 -0.20 0.15 0.24 -0.04 0.03 0.05 0.16 -0.12 -0.19 34 1 -0.22 0.34 -0.10 -0.02 0.04 -0.01 0.16 -0.24 0.08 35 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 36 1 0.01 -0.02 -0.02 0.02 0.02 0.05 0.01 -0.01 -0.00 37 1 0.01 0.00 -0.00 -0.02 -0.01 0.01 -0.01 0.00 0.01 73 74 75 A A A Frequencies -- 1362.4040 1364.6340 1368.8728 Red. masses -- 1.9342 1.8480 1.6298 Frc consts -- 2.1153 2.0276 1.7994 IR Inten -- 1.9925 2.5897 1.1453 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.12 0.00 0.01 -0.11 -0.00 -0.01 0.02 0.00 0.00 4 6 -0.04 -0.02 -0.03 0.04 0.02 0.03 -0.01 -0.00 -0.00 5 6 -0.05 0.05 0.08 0.05 -0.05 -0.07 -0.01 0.01 0.01 6 6 0.06 0.00 0.00 -0.05 -0.00 -0.00 0.01 0.00 0.00 7 6 -0.07 -0.04 -0.07 0.07 0.04 0.06 -0.01 -0.01 -0.01 8 1 0.22 0.19 0.30 -0.23 -0.20 -0.31 0.03 0.02 0.04 9 1 0.12 0.00 0.00 -0.13 0.00 -0.00 0.02 -0.00 -0.00 10 1 0.10 -0.11 -0.18 -0.10 0.12 0.18 0.01 -0.02 -0.02 11 1 -0.10 -0.07 -0.11 0.11 0.07 0.12 -0.02 -0.01 -0.02 12 1 -0.40 0.02 0.04 0.40 -0.02 -0.04 -0.06 0.00 0.01 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.01 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.12 0.05 15 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.03 0.04 -0.01 16 6 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.12 0.03 -0.03 17 6 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.05 0.02 18 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.08 0.10 -0.03 19 1 0.00 0.00 0.00 -0.07 -0.05 0.01 -0.46 -0.38 0.10 20 1 0.00 0.00 -0.00 0.00 -0.02 0.01 0.03 -0.20 0.09 21 1 -0.00 0.00 -0.00 0.04 -0.01 0.01 0.30 -0.07 0.08 22 1 -0.00 -0.00 0.00 0.02 0.02 -0.01 0.16 0.16 -0.04 23 1 -0.00 0.00 -0.00 -0.02 0.07 -0.03 -0.14 0.52 -0.25 24 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.07 -0.09 0.00 0.06 -0.09 0.00 -0.01 0.01 -0.00 26 6 -0.03 0.03 0.03 -0.03 0.02 0.03 0.00 -0.00 -0.00 27 6 0.00 0.05 -0.09 0.00 0.05 -0.09 -0.00 -0.01 0.01 28 6 0.03 -0.04 -0.00 0.03 -0.04 -0.00 -0.00 0.00 0.00 29 6 -0.07 0.05 0.07 -0.07 0.05 0.06 0.01 -0.01 -0.01 30 1 0.27 -0.15 -0.33 0.26 -0.14 -0.32 -0.03 0.02 0.04 31 1 0.08 -0.12 0.01 0.08 -0.11 0.01 -0.01 0.02 -0.00 32 1 -0.02 -0.11 0.22 -0.01 -0.11 0.21 0.00 0.01 -0.03 33 1 -0.10 0.07 0.11 -0.09 0.06 0.11 0.01 -0.01 -0.02 34 1 -0.23 0.34 -0.09 -0.21 0.32 -0.08 0.03 -0.04 0.01 35 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 36 1 -0.00 -0.01 -0.02 0.02 0.01 0.02 0.01 0.01 0.02 37 1 0.00 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 76 77 78 A A A Frequencies -- 1410.5735 1479.2492 1482.6571 Red. masses -- 1.1553 2.0895 2.1176 Frc consts -- 1.3543 2.6938 2.7426 IR Inten -- 8.9090 15.6998 5.5346 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.02 0.02 0.03 0.04 -0.05 -0.07 3 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.02 0.03 0.05 4 6 0.00 0.00 0.01 0.03 0.01 0.02 -0.09 -0.03 -0.04 5 6 -0.00 0.00 0.00 -0.01 0.01 0.02 0.03 -0.03 -0.05 6 6 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 0.09 0.02 0.03 7 6 0.00 -0.00 -0.00 0.03 -0.00 -0.00 -0.06 0.01 0.01 8 1 0.01 0.01 0.01 0.00 -0.03 -0.04 -0.00 0.07 0.10 9 1 0.03 -0.00 -0.00 0.11 -0.02 -0.02 -0.29 0.04 0.06 10 1 0.01 -0.01 -0.02 0.07 -0.08 -0.12 -0.18 0.20 0.31 11 1 -0.02 -0.02 -0.03 -0.06 -0.06 -0.10 0.13 0.15 0.24 12 1 -0.02 0.00 -0.00 0.03 -0.02 -0.03 -0.08 0.04 0.07 13 6 0.00 -0.00 -0.00 -0.06 0.01 -0.02 -0.10 0.02 -0.02 14 6 -0.00 0.00 -0.00 0.04 0.02 -0.01 0.06 0.04 -0.01 15 6 -0.00 0.00 0.00 -0.03 -0.06 0.02 -0.04 -0.10 0.04 16 6 0.00 -0.00 0.00 -0.04 0.01 -0.01 -0.07 0.02 -0.02 17 6 0.00 0.00 -0.00 0.01 0.06 -0.03 0.02 0.10 -0.04 18 6 -0.00 -0.00 0.00 0.02 -0.04 0.02 0.03 -0.06 0.03 19 1 0.01 0.01 -0.01 0.08 0.01 0.01 0.13 0.02 0.01 20 1 -0.00 0.01 -0.00 0.08 -0.18 0.09 0.12 -0.29 0.14 21 1 -0.01 0.00 -0.00 0.27 -0.07 0.07 0.43 -0.11 0.12 22 1 -0.01 -0.01 0.00 0.18 0.12 -0.02 0.28 0.17 -0.03 23 1 0.00 -0.01 0.00 0.06 -0.05 0.03 0.10 -0.09 0.06 24 6 0.00 -0.00 0.00 0.01 0.06 -0.11 -0.00 -0.02 0.03 25 6 -0.00 0.00 0.00 -0.04 0.02 0.07 0.01 -0.00 -0.02 26 6 0.00 -0.00 -0.00 0.08 -0.08 -0.05 -0.02 0.02 0.01 27 6 0.00 -0.00 0.00 0.01 0.04 -0.08 -0.00 -0.01 0.02 28 6 -0.00 0.00 -0.00 -0.08 0.10 0.03 0.02 -0.02 -0.01 29 6 0.00 -0.00 -0.00 0.04 -0.07 0.03 -0.01 0.02 -0.01 30 1 0.00 -0.00 -0.00 -0.04 -0.03 0.13 0.01 0.00 -0.03 31 1 0.00 -0.00 0.00 0.19 -0.34 0.12 -0.04 0.08 -0.03 32 1 0.00 -0.00 -0.00 -0.03 -0.25 0.47 0.01 0.06 -0.11 33 1 -0.00 0.00 0.00 -0.21 0.09 0.32 0.04 -0.02 -0.07 34 1 0.01 -0.00 0.00 0.03 -0.10 0.11 -0.01 0.02 -0.03 35 6 0.00 0.00 -0.11 -0.00 -0.00 0.00 0.00 0.00 -0.01 36 1 0.33 0.24 0.57 -0.01 0.00 -0.01 0.01 0.02 0.03 37 1 -0.23 -0.33 0.57 0.00 0.01 -0.01 -0.01 -0.02 0.04 79 80 81 A A A Frequencies -- 1483.7265 1528.6081 1529.6976 Red. masses -- 2.1293 1.9995 2.0206 Frc consts -- 2.7619 2.7527 2.7857 IR Inten -- 27.0707 2.2718 7.4873 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.05 -0.05 -0.08 0.01 0.00 0.00 0.11 0.02 0.04 3 6 0.03 0.04 0.06 -0.02 0.00 0.00 -0.13 0.03 0.04 4 6 -0.09 -0.03 -0.05 -0.00 -0.01 -0.01 -0.03 -0.07 -0.11 5 6 0.03 -0.04 -0.06 0.01 0.00 0.01 0.07 0.03 0.05 6 6 0.10 0.02 0.04 -0.01 0.00 0.00 -0.12 0.03 0.04 7 6 -0.07 0.01 0.01 -0.00 -0.01 -0.01 -0.04 -0.07 -0.11 8 1 -0.00 0.07 0.12 0.04 0.02 0.04 0.33 0.21 0.33 9 1 -0.32 0.05 0.06 0.06 0.00 0.00 0.46 0.01 0.03 10 1 -0.20 0.22 0.34 0.02 -0.00 -0.00 0.11 0.01 0.02 11 1 0.13 0.16 0.26 0.04 0.02 0.03 0.30 0.17 0.28 12 1 -0.09 0.04 0.07 0.06 0.00 0.00 0.46 0.01 0.02 13 6 0.07 -0.02 0.02 0.00 0.01 -0.00 -0.00 -0.00 0.00 14 6 -0.04 -0.03 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.03 0.07 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 16 6 0.05 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.02 -0.07 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.02 0.04 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 19 1 -0.09 -0.01 -0.01 0.02 0.02 -0.01 -0.01 -0.01 0.00 20 1 -0.09 0.20 -0.10 0.00 0.02 -0.01 0.00 -0.01 0.01 21 1 -0.30 0.07 -0.08 0.01 0.00 0.00 0.00 -0.00 0.00 22 1 -0.19 -0.12 0.02 0.02 0.02 -0.00 -0.01 -0.01 0.00 23 1 -0.07 0.07 -0.04 -0.00 0.02 -0.01 0.00 -0.01 0.01 24 6 0.00 0.03 -0.07 0.07 -0.08 -0.03 -0.01 0.01 0.00 25 6 -0.03 0.01 0.04 -0.05 0.11 -0.06 0.01 -0.01 0.01 26 6 0.05 -0.05 -0.03 -0.06 0.01 0.11 0.01 -0.00 -0.01 27 6 0.00 0.02 -0.05 0.06 -0.06 -0.02 -0.01 0.01 0.00 28 6 -0.05 0.06 0.02 -0.05 0.11 -0.06 0.00 -0.01 0.01 29 6 0.02 -0.04 0.02 -0.06 0.02 0.12 0.01 -0.00 -0.01 30 1 -0.03 -0.02 0.08 0.32 -0.22 -0.33 -0.04 0.03 0.04 31 1 0.11 -0.19 0.07 0.26 -0.37 0.01 -0.03 0.04 0.00 32 1 -0.02 -0.15 0.27 0.07 -0.07 -0.05 -0.01 0.00 0.01 33 1 -0.11 0.05 0.18 0.27 -0.21 -0.29 -0.03 0.02 0.04 34 1 0.03 -0.07 0.06 0.27 -0.38 0.03 -0.03 0.04 -0.00 35 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 37 1 -0.01 -0.01 0.03 0.00 0.00 -0.01 -0.00 0.00 -0.00 82 83 84 A A A Frequencies -- 1535.3254 1630.6327 1632.2672 Red. masses -- 2.0159 5.1098 5.1893 Frc consts -- 2.7998 8.0050 8.1459 IR Inten -- 5.3744 0.1775 0.3491 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.05 0.06 0.08 0.10 -0.11 -0.16 3 6 -0.00 0.00 0.00 0.09 -0.02 -0.04 -0.16 0.05 0.07 4 6 -0.00 -0.00 -0.00 -0.03 0.04 0.07 0.05 -0.09 -0.14 5 6 0.00 0.00 0.00 0.09 -0.08 -0.13 -0.16 0.16 0.24 6 6 -0.00 0.00 0.00 -0.08 0.04 0.06 0.15 -0.08 -0.11 7 6 -0.00 -0.00 -0.00 -0.00 -0.05 -0.07 0.00 0.09 0.14 8 1 0.01 0.01 0.01 0.13 0.05 0.08 -0.23 -0.09 -0.14 9 1 0.01 0.00 0.00 0.11 0.04 0.06 -0.19 -0.07 -0.12 10 1 0.00 0.00 0.00 -0.11 0.13 0.20 0.20 -0.24 -0.37 11 1 0.01 0.01 0.01 -0.09 0.01 0.01 0.18 -0.01 -0.00 12 1 0.01 -0.00 0.00 -0.13 -0.02 -0.02 0.25 0.03 0.05 13 6 0.03 0.10 -0.04 -0.06 0.01 -0.02 -0.07 0.01 -0.02 14 6 0.07 -0.10 0.05 0.03 -0.03 0.02 0.04 -0.04 0.02 15 6 -0.12 -0.06 0.01 -0.06 -0.00 -0.01 -0.07 -0.00 -0.01 16 6 0.02 0.08 -0.03 0.10 -0.02 0.02 0.11 -0.03 0.03 17 6 0.07 -0.10 0.05 -0.05 0.02 -0.02 -0.06 0.03 -0.02 18 6 -0.12 -0.05 0.01 0.05 0.02 0.00 0.06 0.02 -0.00 19 1 0.33 0.36 -0.11 -0.05 -0.08 0.03 -0.06 -0.09 0.03 20 1 -0.03 0.41 -0.18 -0.04 -0.05 0.01 -0.05 -0.05 0.01 21 1 0.05 0.10 -0.03 -0.14 0.04 -0.04 -0.17 0.04 -0.05 22 1 0.30 0.33 -0.10 -0.00 0.06 -0.02 0.00 0.07 -0.03 23 1 -0.04 0.44 -0.20 0.01 0.07 -0.03 0.01 0.09 -0.04 24 6 -0.00 0.00 0.00 0.02 0.09 -0.18 0.01 0.04 -0.09 25 6 0.00 -0.01 0.00 0.04 -0.11 0.10 0.01 -0.04 0.05 26 6 0.00 -0.00 -0.01 0.06 0.04 -0.18 0.03 0.01 -0.09 27 6 -0.00 0.00 0.00 -0.03 -0.14 0.28 -0.02 -0.06 0.13 28 6 0.00 -0.01 0.00 -0.00 0.09 -0.14 0.00 0.03 -0.06 29 6 0.00 -0.00 -0.01 -0.08 0.01 0.16 -0.04 0.01 0.08 30 1 -0.01 0.01 0.02 0.19 -0.16 -0.16 0.09 -0.07 -0.08 31 1 -0.01 0.02 -0.00 0.10 -0.06 -0.12 0.04 -0.02 -0.06 32 1 -0.00 0.01 -0.00 0.02 0.23 -0.41 0.00 0.11 -0.18 33 1 -0.01 0.01 0.01 -0.14 0.17 0.04 -0.07 0.08 0.03 34 1 -0.02 0.02 -0.00 -0.16 0.18 0.04 -0.07 0.08 0.02 35 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 37 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.02 0.02 85 86 87 A A A Frequencies -- 1633.4455 1645.8593 1648.3788 Red. masses -- 5.1528 5.2525 5.2947 Frc consts -- 8.1003 8.3831 8.4763 IR Inten -- 0.5467 0.2394 0.3855 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.02 0.02 0.03 -0.01 -0.01 -0.02 0.13 0.05 0.07 3 6 0.04 -0.01 -0.01 0.03 0.01 0.01 -0.26 -0.04 -0.06 4 6 -0.02 0.01 0.02 -0.03 -0.02 -0.03 0.21 0.11 0.18 5 6 0.03 -0.03 -0.04 0.01 0.01 0.02 -0.12 -0.05 -0.08 6 6 -0.04 0.01 0.02 -0.03 -0.01 -0.01 0.28 0.03 0.06 7 6 0.01 -0.01 -0.02 0.03 0.02 0.03 -0.22 -0.10 -0.17 8 1 0.04 0.01 0.02 -0.03 -0.03 -0.05 0.15 0.19 0.30 9 1 0.05 0.01 0.02 0.04 -0.01 -0.02 -0.36 0.07 0.09 10 1 -0.03 0.05 0.07 0.03 -0.01 -0.01 -0.17 -0.02 -0.03 11 1 -0.03 0.01 0.01 0.03 0.02 0.04 -0.16 -0.19 -0.30 12 1 -0.05 -0.00 -0.01 -0.03 0.01 0.02 0.31 -0.06 -0.10 13 6 -0.21 0.05 -0.05 0.00 -0.00 0.00 -0.00 0.02 -0.01 14 6 0.12 -0.10 0.06 -0.00 0.01 -0.00 0.00 -0.04 0.02 15 6 -0.21 -0.02 -0.02 0.00 -0.00 0.00 0.01 0.03 -0.01 16 6 0.32 -0.07 0.08 -0.00 0.00 -0.00 0.01 -0.02 0.01 17 6 -0.16 0.06 -0.05 0.00 -0.01 0.00 -0.01 0.04 -0.02 18 6 0.19 0.07 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.01 19 1 -0.17 -0.26 0.09 0.00 0.01 -0.00 0.04 0.02 -0.00 20 1 -0.14 -0.13 0.03 -0.00 0.01 -0.00 0.02 -0.05 0.03 21 1 -0.46 0.13 -0.13 0.01 0.00 0.00 -0.03 -0.02 0.00 22 1 0.03 0.21 -0.09 0.01 0.00 0.00 -0.05 -0.02 0.00 23 1 0.05 0.25 -0.10 0.00 -0.01 0.00 -0.02 0.06 -0.03 24 6 -0.01 -0.04 0.09 -0.10 0.12 0.02 -0.01 0.01 0.00 25 6 -0.01 0.05 -0.05 0.18 -0.24 -0.01 0.02 -0.03 -0.00 26 6 -0.03 -0.01 0.09 -0.18 0.17 0.14 -0.02 0.02 0.02 27 6 0.02 0.06 -0.13 0.10 -0.12 -0.01 0.01 -0.02 -0.00 28 6 -0.00 -0.03 0.06 -0.18 0.25 0.00 -0.02 0.03 0.00 29 6 0.04 -0.01 -0.08 0.17 -0.16 -0.12 0.02 -0.02 -0.02 30 1 -0.08 0.07 0.07 -0.16 0.04 0.28 -0.02 0.01 0.04 31 1 -0.04 0.02 0.06 0.19 -0.34 0.12 0.02 -0.04 0.02 32 1 -0.00 -0.10 0.17 0.11 -0.09 -0.11 0.01 -0.01 -0.01 33 1 0.07 -0.08 -0.03 0.18 -0.06 -0.32 0.02 -0.01 -0.04 34 1 0.07 -0.08 -0.03 -0.18 0.32 -0.14 -0.02 0.04 -0.02 35 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 36 1 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 88 89 90 A A A Frequencies -- 1650.1326 3158.5044 3174.3350 Red. masses -- 5.2728 1.0517 1.0856 Frc consts -- 8.4592 6.1816 6.4451 IR Inten -- 0.2260 1.2389 0.1599 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.04 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.04 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 -0.02 -0.03 -0.05 0.00 -0.00 -0.00 -0.01 0.00 0.00 9 1 0.06 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.03 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 0.02 0.03 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.05 0.01 0.02 0.00 0.01 0.01 -0.00 -0.00 -0.01 13 6 0.03 0.15 -0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 -0.01 -0.27 0.12 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.14 0.23 -0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.02 -0.14 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 0.27 -0.12 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.13 -0.22 0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.32 0.17 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.14 -0.32 0.16 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 -0.09 -0.14 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 -0.32 -0.17 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 -0.15 0.33 -0.17 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.06 26 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 0.02 27 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.01 28 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.03 29 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 30 1 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.06 0.17 -0.14 31 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.13 -0.02 0.31 32 1 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.22 -0.23 -0.11 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.12 0.34 -0.28 34 1 0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.25 -0.03 0.67 35 6 -0.00 -0.00 0.00 0.01 -0.01 0.06 -0.00 -0.00 -0.00 36 1 -0.01 -0.00 -0.01 0.38 0.52 -0.37 -0.01 -0.01 0.01 37 1 0.00 0.00 -0.01 -0.46 -0.36 -0.32 0.01 0.01 0.01 91 92 93 A A A Frequencies -- 3179.6049 3181.5606 3182.0734 Red. masses -- 1.0865 1.0853 1.0850 Frc consts -- 6.4719 6.4726 6.4726 IR Inten -- 2.7856 0.2018 0.1153 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.04 -0.01 -0.02 -0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.05 -0.01 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.02 0.04 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.01 0.01 0.01 -0.09 0.04 0.05 0.00 -0.00 -0.00 9 1 -0.00 -0.01 -0.02 -0.03 -0.27 -0.43 0.00 0.01 0.02 10 1 0.02 0.00 0.01 0.59 0.15 0.26 -0.03 -0.01 -0.01 11 1 -0.01 0.00 0.01 -0.42 0.15 0.23 0.02 -0.01 -0.01 12 1 -0.00 -0.00 -0.00 -0.01 -0.08 -0.12 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.02 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.05 0.02 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.01 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 19 1 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.16 -0.15 0.09 20 1 0.02 0.00 0.00 -0.02 -0.01 -0.00 -0.53 -0.13 -0.03 21 1 -0.00 -0.01 0.00 0.01 0.02 -0.01 0.19 0.55 -0.21 22 1 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.31 -0.31 0.18 23 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.15 -0.04 -0.01 24 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 -0.02 -0.00 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 27 6 -0.02 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 6 0.02 0.00 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.01 -0.03 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 1 -0.13 0.38 -0.31 0.00 -0.01 0.01 -0.00 0.01 -0.01 31 1 -0.23 -0.04 0.56 0.01 0.00 -0.02 -0.01 -0.00 0.02 32 1 0.19 -0.20 -0.10 -0.01 0.01 0.01 0.01 -0.01 -0.00 33 1 0.02 -0.06 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.19 0.02 -0.49 -0.01 -0.00 0.01 0.01 0.00 -0.01 35 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 3188.2976 3191.3723 3192.4294 Red. masses -- 1.0899 1.0880 1.0893 Frc consts -- 6.5279 6.5291 6.5411 IR Inten -- 2.2245 6.4893 16.5438 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.02 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.02 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.05 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 8 1 -0.02 0.01 0.01 0.01 -0.00 -0.00 0.14 -0.06 -0.08 9 1 -0.00 -0.00 -0.01 0.00 0.01 0.02 0.04 0.36 0.57 10 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 11 1 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.55 0.20 0.31 12 1 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.13 -0.20 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.04 0.03 -0.02 0.00 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.05 -0.01 -0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.02 -0.02 0.01 -0.00 0.00 -0.00 19 1 -0.01 0.01 -0.01 -0.28 0.27 -0.15 0.01 -0.01 0.01 20 1 0.01 0.00 0.00 0.56 0.14 0.03 -0.02 -0.00 -0.00 21 1 0.00 0.01 -0.00 0.03 0.10 -0.04 -0.00 -0.01 0.00 22 1 0.01 -0.01 0.01 0.42 -0.41 0.24 -0.01 0.01 -0.01 23 1 -0.01 -0.00 -0.00 -0.26 -0.06 -0.01 0.00 0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.01 0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 -0.01 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 0.03 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.01 -0.04 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 30 1 -0.15 0.43 -0.34 0.00 -0.01 0.01 -0.00 0.00 -0.00 31 1 -0.02 -0.01 0.05 0.00 0.00 -0.01 -0.01 -0.00 0.02 32 1 -0.36 0.39 0.18 0.01 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.13 -0.35 0.28 -0.01 0.01 -0.01 0.01 -0.02 0.01 34 1 -0.13 -0.02 0.33 0.00 0.00 -0.01 -0.00 -0.00 0.01 35 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 36 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 98 99 A A A Frequencies -- 3196.0115 3200.8219 3203.7455 Red. masses -- 1.0937 1.0917 1.0936 Frc consts -- 6.5819 6.5896 6.6132 IR Inten -- 37.3508 19.9715 20.4201 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.02 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.01 -0.02 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 8 1 0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.18 -0.07 -0.10 9 1 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.02 0.23 0.35 10 1 0.02 0.00 0.01 0.02 0.01 0.01 0.62 0.16 0.27 11 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.27 -0.10 -0.15 12 1 0.00 0.01 0.01 0.00 0.01 0.02 0.03 0.22 0.36 13 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.02 -0.02 0.01 -0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.02 -0.05 0.02 0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 0.04 -0.03 0.02 -0.00 0.00 -0.00 19 1 0.00 -0.00 0.00 -0.41 0.39 -0.22 0.02 -0.02 0.01 20 1 0.01 0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 21 1 -0.00 -0.01 0.00 0.19 0.53 -0.20 -0.00 -0.01 0.00 22 1 0.01 -0.01 0.00 -0.23 0.22 -0.13 0.01 -0.01 0.01 23 1 -0.00 -0.00 -0.00 0.36 0.09 0.01 0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 25 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 -0.01 0.04 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 0.02 0.00 -0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.01 0.04 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 1 0.14 -0.42 0.33 0.00 -0.01 0.01 -0.01 0.02 -0.01 31 1 -0.21 -0.03 0.50 -0.00 -0.00 0.01 -0.00 -0.00 0.00 32 1 0.07 -0.07 -0.04 0.00 -0.00 -0.00 -0.01 0.01 0.01 33 1 0.16 -0.43 0.35 0.00 -0.00 0.00 -0.00 0.01 -0.01 34 1 -0.08 -0.01 0.22 0.00 0.00 -0.00 0.00 0.00 -0.00 35 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 3206.3167 3208.3827 3212.0239 Red. masses -- 1.0978 1.0942 1.0942 Frc consts -- 6.6492 6.6361 6.6513 IR Inten -- 39.0010 20.0709 21.3987 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.06 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 8 1 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.10 0.04 0.05 9 1 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.05 -0.07 10 1 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.20 -0.05 -0.09 11 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.35 0.13 0.19 12 1 0.00 0.01 0.02 0.00 0.01 0.02 0.06 0.45 0.71 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.04 -0.01 -0.00 -0.01 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 16 6 -0.00 -0.00 0.00 -0.01 -0.03 0.01 0.00 0.01 -0.00 17 6 -0.00 -0.00 -0.00 -0.05 -0.01 -0.00 0.01 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.03 0.04 -0.02 0.00 -0.00 0.00 19 1 0.02 -0.02 0.01 0.39 -0.38 0.22 -0.04 0.04 -0.02 20 1 0.02 0.00 0.00 0.51 0.13 0.02 -0.07 -0.02 -0.00 21 1 0.00 0.01 -0.00 0.09 0.28 -0.11 -0.03 -0.08 0.03 22 1 -0.00 0.00 -0.00 0.05 -0.05 0.03 0.06 -0.06 0.04 23 1 0.00 0.00 -0.00 0.50 0.12 0.02 0.10 0.02 0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.01 -0.03 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 0.04 -0.04 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 28 6 0.02 0.00 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 30 1 0.06 -0.18 0.14 -0.00 0.01 -0.01 -0.00 0.01 -0.00 31 1 -0.17 -0.03 0.43 0.01 0.00 -0.02 0.01 0.00 -0.01 32 1 -0.44 0.47 0.22 0.01 -0.01 -0.01 0.01 -0.01 -0.01 33 1 -0.13 0.36 -0.30 0.00 -0.01 0.01 0.00 -0.01 0.01 34 1 0.05 0.00 -0.12 -0.00 -0.00 0.00 -0.00 -0.00 0.01 35 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 103 104 105 A A A Frequencies -- 3213.6161 3221.3655 3249.6545 Red. masses -- 1.0963 1.0924 1.1156 Frc consts -- 6.6704 6.6790 6.9411 IR Inten -- 16.1566 9.6339 6.2753 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.07 0.03 0.04 -0.00 0.00 0.00 8 1 0.03 -0.01 -0.02 0.78 -0.31 -0.43 0.00 -0.00 -0.00 9 1 0.00 0.01 0.01 -0.02 -0.16 -0.25 0.00 0.00 0.00 10 1 0.03 0.01 0.01 -0.10 -0.02 -0.04 -0.00 -0.00 -0.00 11 1 0.06 -0.02 -0.03 -0.06 0.02 0.03 -0.00 0.00 0.00 12 1 -0.01 -0.08 -0.14 0.00 0.02 0.03 0.00 -0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.06 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.03 0.03 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 0.01 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.14 0.14 -0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.27 -0.07 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.11 -0.32 0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.32 -0.31 0.18 -0.01 0.00 -0.00 0.00 -0.00 0.00 23 1 0.67 0.17 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 0.00 -0.00 0.00 -0.01 0.03 -0.02 0.00 -0.00 0.00 31 1 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 32 1 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 33 1 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 35 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.07 -0.07 -0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.33 0.46 -0.34 37 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.51 0.39 0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 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 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Molecular mass: 276.10679 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5443.131800 5680.104241 8945.660015 X 0.998751 -0.049950 -0.001392 Y 0.049948 0.998751 -0.001048 Z 0.001442 0.000977 0.999998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01591 0.01525 0.00968 Rotational constants (GHZ): 0.33156 0.31773 0.20174 Zero-point vibrational energy 787157.6 (Joules/Mol) 188.13519 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.28 49.08 65.74 79.23 96.03 (Kelvin) 108.23 210.33 264.22 278.18 320.28 340.87 348.56 376.44 392.56 534.05 584.23 591.98 596.44 616.68 631.36 667.50 677.05 738.99 745.99 754.54 908.96 910.06 910.93 987.63 1017.04 1020.61 1021.43 1027.18 1029.64 1094.41 1096.99 1105.13 1243.93 1254.86 1260.06 1280.60 1348.50 1353.17 1371.50 1400.59 1404.30 1413.64 1429.05 1440.23 1444.96 1458.48 1460.63 1461.96 1464.10 1512.94 1517.94 1518.51 1583.61 1593.73 1598.69 1601.60 1606.46 1625.99 1716.95 1718.24 1719.84 1746.98 1752.10 1758.38 1910.18 1917.78 1921.54 1960.20 1963.40 1969.50 2029.50 2128.31 2133.21 2134.75 2199.33 2200.89 2208.99 2346.12 2348.47 2350.16 2368.02 2371.65 2374.17 4544.38 4567.16 4574.74 4577.56 4578.29 4587.25 4591.67 4593.19 4598.35 4605.27 4609.48 4613.17 4616.15 4621.39 4623.68 4634.83 4675.53 Zero-point correction= 0.299813 (Hartree/Particle) Thermal correction to Energy= 0.317375 Thermal correction to Enthalpy= 0.318319 Thermal correction to Gibbs Free Energy= 0.252825 Sum of electronic and zero-point Energies= -1075.250712 Sum of electronic and thermal Energies= -1075.233149 Sum of electronic and thermal Enthalpies= -1075.232205 Sum of electronic and thermal Free Energies= -1075.297699 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 199.156 69.739 137.844 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.745 Rotational 0.889 2.981 33.980 Vibrational 197.378 63.777 61.119 Vibration 1 0.593 1.985 6.120 Vibration 2 0.594 1.983 5.575 Vibration 3 0.595 1.979 4.996 Vibration 4 0.596 1.976 4.627 Vibration 5 0.598 1.970 4.247 Vibration 6 0.599 1.966 4.012 Vibration 7 0.617 1.907 2.721 Vibration 8 0.631 1.862 2.291 Vibration 9 0.635 1.849 2.196 Vibration 10 0.648 1.807 1.938 Vibration 11 0.656 1.784 1.826 Vibration 12 0.658 1.776 1.786 Vibration 13 0.669 1.743 1.651 Vibration 14 0.676 1.723 1.578 Vibration 15 0.743 1.531 1.075 Vibration 16 0.771 1.457 0.941 Vibration 17 0.775 1.445 0.922 Vibration 18 0.778 1.439 0.911 Vibration 19 0.790 1.408 0.863 Vibration 20 0.799 1.386 0.830 Vibration 21 0.821 1.330 0.755 Vibration 22 0.828 1.315 0.736 Vibration 23 0.869 1.220 0.625 Vibration 24 0.873 1.209 0.613 Vibration 25 0.879 1.196 0.600 Q Log10(Q) Ln(Q) Total Bot 0.511158-116 -116.291445 -267.770948 Total V=0 0.409841D+22 21.612616 49.764887 Vib (Bot) 0.476136-131 -131.322269 -302.380699 Vib (Bot) 1 0.799210D+01 0.902661 2.078454 Vib (Bot) 2 0.606782D+01 0.783032 1.802999 Vib (Bot) 3 0.452626D+01 0.655739 1.509895 Vib (Bot) 4 0.375222D+01 0.574288 1.322347 Vib (Bot) 5 0.309127D+01 0.490137 1.128582 Vib (Bot) 6 0.273966D+01 0.437696 1.007833 Vib (Bot) 7 0.138859D+01 0.142573 0.328286 Vib (Bot) 8 0.109234D+01 0.038357 0.088321 Vib (Bot) 9 0.103387D+01 0.014467 0.033313 Vib (Bot) 10 0.887621D+00 -0.051772 -0.119210 Vib (Bot) 11 0.828803D+00 -0.081549 -0.187773 Vib (Bot) 12 0.808535D+00 -0.092301 -0.212531 Vib (Bot) 13 0.741767D+00 -0.129733 -0.298720 Vib (Bot) 14 0.707287D+00 -0.150405 -0.346319 Vib (Bot) 15 0.490089D+00 -0.309725 -0.713168 Vib (Bot) 16 0.436984D+00 -0.359534 -0.827858 Vib (Bot) 17 0.429532D+00 -0.367004 -0.845058 Vib (Bot) 18 0.425330D+00 -0.371274 -0.854889 Vib (Bot) 19 0.406955D+00 -0.390453 -0.899052 Vib (Bot) 20 0.394316D+00 -0.404155 -0.930602 Vib (Bot) 21 0.365426D+00 -0.437200 -1.006691 Vib (Bot) 22 0.358269D+00 -0.445790 -1.026470 Vib (Bot) 23 0.316095D+00 -0.500183 -1.151713 Vib (Bot) 24 0.311745D+00 -0.506201 -1.165570 Vib (Bot) 25 0.306533D+00 -0.513522 -1.182429 Vib (V=0) 0.381761D+07 6.581792 15.155136 Vib (V=0) 1 0.850773D+01 0.929814 2.140975 Vib (V=0) 2 0.658838D+01 0.818779 1.885308 Vib (V=0) 3 0.505379D+01 0.703617 1.620139 Vib (V=0) 4 0.428538D+01 0.631990 1.455210 Vib (V=0) 5 0.363145D+01 0.560080 1.289631 Vib (V=0) 6 0.328491D+01 0.516524 1.189340 Vib (V=0) 7 0.197586D+01 0.295757 0.681005 Vib (V=0) 8 0.170133D+01 0.230790 0.531413 Vib (V=0) 9 0.164843D+01 0.217071 0.499824 Vib (V=0) 10 0.151876D+01 0.181489 0.417894 Vib (V=0) 11 0.146794D+01 0.166709 0.383862 Vib (V=0) 12 0.145065D+01 0.161562 0.372009 Vib (V=0) 13 0.139455D+01 0.144434 0.332571 Vib (V=0) 14 0.136617D+01 0.135505 0.312013 Vib (V=0) 15 0.120013D+01 0.079230 0.182433 Vib (V=0) 16 0.116404D+01 0.065970 0.151901 Vib (V=0) 17 0.115916D+01 0.064145 0.147700 Vib (V=0) 18 0.115643D+01 0.063121 0.145341 Vib (V=0) 19 0.114468D+01 0.058684 0.135125 Vib (V=0) 20 0.113678D+01 0.055675 0.128197 Vib (V=0) 21 0.111930D+01 0.048948 0.112706 Vib (V=0) 22 0.111511D+01 0.047317 0.108951 Vib (V=0) 23 0.109154D+01 0.038038 0.087587 Vib (V=0) 24 0.108922D+01 0.037117 0.085465 Vib (V=0) 25 0.108648D+01 0.036023 0.082946 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.180331D+09 8.256070 19.010303 Rotational 0.595325D+07 6.774754 15.599448 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000015705 0.000009807 0.000006154 2 6 -0.000001836 -0.000008466 -0.000002157 3 6 -0.000001047 -0.000002744 0.000001749 4 6 -0.000002043 0.000000053 -0.000000630 5 6 0.000002553 -0.000000599 -0.000000995 6 6 0.000001046 -0.000002969 0.000000035 7 6 0.000000209 0.000003001 0.000006693 8 1 -0.000002093 -0.000001784 0.000002137 9 1 0.000000329 -0.000000419 0.000000101 10 1 0.000000187 -0.000000232 -0.000000399 11 1 0.000000790 0.000000550 -0.000000516 12 1 0.000000535 0.000000324 -0.000000105 13 6 0.000002759 -0.000000609 -0.000007785 14 6 -0.000008341 0.000000521 -0.000008489 15 6 0.000000581 0.000000268 -0.000003331 16 6 0.000001959 0.000000069 0.000003610 17 6 -0.000005965 0.000003191 0.000002212 18 6 0.000006232 -0.000006541 -0.000000492 19 1 -0.000000822 0.000002264 0.000003281 20 1 -0.000001197 0.000000101 0.000000355 21 1 -0.000000797 -0.000000378 -0.000001085 22 1 -0.000000652 -0.000001535 0.000002347 23 1 0.000001600 -0.000000099 0.000004766 24 6 -0.000011870 0.000011070 0.000002573 25 6 0.000004983 -0.000001549 -0.000007145 26 6 -0.000000696 0.000004109 0.000003424 27 6 0.000000499 -0.000002765 0.000001890 28 6 -0.000001943 0.000000141 -0.000002361 29 6 -0.000001006 -0.000003017 -0.000003220 30 1 -0.000001880 -0.000000002 -0.000001312 31 1 -0.000000679 -0.000000876 0.000000391 32 1 0.000000236 0.000000152 -0.000000156 33 1 0.000001154 0.000000062 -0.000001300 34 1 0.000000013 -0.000001314 0.000003723 35 6 -0.000003267 0.000002430 -0.000009346 36 1 0.000003538 0.000000870 0.000001654 37 1 0.000001226 -0.000003085 0.000003727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015705 RMS 0.000003769 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017629 RMS 0.000003229 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 --- 0.00129 0.00236 0.00449 0.00621 0.00716 Eigenvalues --- 0.01219 0.01338 0.01372 0.01701 0.01737 Eigenvalues --- 0.01747 0.01748 0.01758 0.01780 0.02109 Eigenvalues --- 0.02156 0.02203 0.02374 0.02447 0.02483 Eigenvalues --- 0.02509 0.02521 0.02531 0.02691 0.02709 Eigenvalues --- 0.02732 0.02758 0.02768 0.02800 0.02807 Eigenvalues --- 0.02811 0.02817 0.04900 0.05815 0.07934 Eigenvalues --- 0.09295 0.09835 0.10126 0.11032 0.11060 Eigenvalues --- 0.11083 0.11602 0.11695 0.11771 0.12116 Eigenvalues --- 0.12193 0.12283 0.12515 0.12539 0.12567 Eigenvalues --- 0.13002 0.13086 0.13174 0.14275 0.15664 Eigenvalues --- 0.16102 0.16811 0.17304 0.18053 0.19234 Eigenvalues --- 0.19294 0.19325 0.19395 0.19444 0.19454 Eigenvalues --- 0.20544 0.22656 0.23983 0.25477 0.28414 Eigenvalues --- 0.28686 0.29026 0.35450 0.35564 0.35765 Eigenvalues --- 0.35861 0.35893 0.35909 0.35921 0.35954 Eigenvalues --- 0.36017 0.36166 0.36170 0.36173 0.36192 Eigenvalues --- 0.36249 0.36416 0.36449 0.36550 0.36980 Eigenvalues --- 0.40825 0.41360 0.41551 0.41746 0.41878 Eigenvalues --- 0.41962 0.46664 0.46813 0.46917 0.46992 Eigenvalues --- 0.47099 0.47191 0.50928 0.51037 0.51118 Angle between quadratic step and forces= 66.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024199 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47862 0.00001 0.00000 0.00001 0.00001 3.47863 R2 3.46951 -0.00000 0.00000 -0.00003 -0.00003 3.46948 R3 3.54135 0.00001 0.00000 0.00009 0.00009 3.54144 R4 3.17790 0.00000 0.00000 -0.00002 -0.00002 3.17787 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 2.65149 0.00001 0.00000 0.00001 0.00001 2.65151 R7 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R8 2.05210 0.00000 0.00000 -0.00000 -0.00000 2.05210 R9 2.63796 -0.00000 0.00000 -0.00001 -0.00001 2.63795 R10 2.05394 -0.00000 0.00000 -0.00000 -0.00000 2.05394 R11 2.63838 -0.00000 0.00000 -0.00000 -0.00000 2.63838 R12 2.05411 -0.00000 0.00000 -0.00000 -0.00000 2.05411 R13 2.63660 0.00000 0.00000 -0.00000 -0.00000 2.63660 R14 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R15 2.04993 0.00000 0.00000 0.00001 0.00001 2.04994 R16 2.64908 -0.00001 0.00000 -0.00002 -0.00002 2.64906 R17 2.65157 -0.00001 0.00000 -0.00001 -0.00001 2.65156 R18 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R19 2.05186 0.00000 0.00000 0.00002 0.00002 2.05188 R20 2.63867 -0.00000 0.00000 -0.00001 -0.00001 2.63866 R21 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R22 2.63758 0.00000 0.00000 0.00000 0.00000 2.63758 R23 2.05381 -0.00000 0.00000 -0.00000 -0.00000 2.05381 R24 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R25 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 R26 2.05271 -0.00000 0.00000 -0.00001 -0.00001 2.05271 R27 2.64626 -0.00000 0.00000 0.00001 0.00001 2.64627 R28 2.65418 0.00000 0.00000 -0.00001 -0.00001 2.65417 R29 2.63807 -0.00000 0.00000 -0.00001 -0.00001 2.63807 R30 2.05635 0.00000 0.00000 0.00000 0.00000 2.05636 R31 2.63794 -0.00000 0.00000 -0.00000 -0.00000 2.63794 R32 2.05424 -0.00000 0.00000 0.00000 0.00000 2.05424 R33 2.64027 -0.00000 0.00000 -0.00001 -0.00001 2.64027 R34 2.05403 -0.00000 0.00000 -0.00000 -0.00000 2.05403 R35 2.63818 0.00000 0.00000 0.00001 0.00001 2.63819 R36 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05452 R37 2.05445 -0.00000 0.00000 -0.00000 -0.00000 2.05445 R38 2.05286 -0.00000 0.00000 -0.00001 -0.00001 2.05285 R39 2.05145 -0.00000 0.00000 -0.00002 -0.00002 2.05143 A1 1.90997 0.00001 0.00000 0.00015 0.00015 1.91012 A2 1.80531 0.00000 0.00000 -0.00001 -0.00001 1.80529 A3 1.90556 -0.00001 0.00000 -0.00005 -0.00005 1.90551 A4 1.78519 -0.00000 0.00000 -0.00002 -0.00002 1.78516 A5 1.91522 -0.00000 0.00000 0.00001 0.00001 1.91523 A6 2.13139 0.00000 0.00000 -0.00005 -0.00005 2.13134 A7 2.05427 -0.00001 0.00000 -0.00000 -0.00000 2.05426 A8 2.15132 0.00001 0.00000 0.00002 0.00002 2.15133 A9 2.07750 -0.00001 0.00000 -0.00001 -0.00001 2.07749 A10 2.10173 0.00000 0.00000 0.00001 0.00001 2.10174 A11 2.06875 -0.00000 0.00000 0.00000 0.00000 2.06875 A12 2.11265 -0.00000 0.00000 -0.00001 -0.00001 2.11263 A13 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A14 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A15 2.09678 -0.00000 0.00000 0.00000 0.00000 2.09679 A16 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A17 2.09701 0.00000 0.00000 0.00001 0.00001 2.09702 A18 2.09541 -0.00000 0.00000 -0.00000 -0.00000 2.09541 A19 2.09815 0.00000 0.00000 0.00001 0.00001 2.09815 A20 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A21 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A22 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A23 2.09775 0.00000 0.00000 0.00001 0.00001 2.09776 A24 2.08417 -0.00000 0.00000 -0.00001 -0.00001 2.08416 A25 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A26 2.09523 -0.00000 0.00000 0.00000 0.00000 2.09523 A27 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A28 2.10120 0.00000 0.00000 0.00001 0.00001 2.10121 A29 2.09160 0.00000 0.00000 0.00001 0.00001 2.09161 A30 2.09038 -0.00000 0.00000 -0.00002 -0.00002 2.09036 A31 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A32 2.08946 -0.00000 0.00000 -0.00002 -0.00002 2.08944 A33 2.09661 0.00000 0.00000 0.00003 0.00003 2.09664 A34 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A35 2.09591 0.00000 0.00000 0.00002 0.00002 2.09592 A36 2.09576 -0.00000 0.00000 -0.00001 -0.00001 2.09575 A37 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A38 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A39 2.08975 -0.00000 0.00000 -0.00001 -0.00001 2.08974 A40 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10116 A41 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A42 2.08700 0.00000 0.00000 0.00001 0.00001 2.08701 A43 2.03854 -0.00002 0.00000 -0.00010 -0.00010 2.03844 A44 2.17049 0.00002 0.00000 0.00011 0.00011 2.17060 A45 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A46 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A47 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A48 2.10288 0.00000 0.00000 0.00001 0.00001 2.10289 A49 2.09376 0.00000 0.00000 0.00001 0.00001 2.09376 A50 2.09339 -0.00000 0.00000 -0.00001 -0.00001 2.09339 A51 2.09600 -0.00000 0.00000 -0.00000 -0.00000 2.09600 A52 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A53 2.09660 0.00000 0.00000 0.00001 0.00001 2.09660 A54 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A55 2.09579 -0.00000 0.00000 0.00000 0.00000 2.09579 A56 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A57 2.09189 0.00000 0.00000 -0.00000 -0.00000 2.09189 A58 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A59 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 A60 2.08439 -0.00000 0.00000 -0.00001 -0.00001 2.08437 A61 2.06829 -0.00000 0.00000 0.00004 0.00004 2.06833 A62 2.05442 0.00001 0.00000 0.00014 0.00014 2.05455 A63 2.04636 -0.00000 0.00000 0.00004 0.00004 2.04639 D1 -1.60291 0.00000 0.00000 -0.00004 -0.00004 -1.60295 D2 1.52292 0.00000 0.00000 -0.00003 -0.00003 1.52288 D3 2.78771 -0.00000 0.00000 -0.00006 -0.00006 2.78765 D4 -0.36964 -0.00000 0.00000 -0.00006 -0.00006 -0.36970 D5 0.49359 -0.00000 0.00000 0.00004 0.00004 0.49363 D6 -2.66377 0.00000 0.00000 0.00005 0.00005 -2.66372 D7 0.45870 -0.00000 0.00000 -0.00011 -0.00011 0.45858 D8 -2.76150 -0.00000 0.00000 -0.00009 -0.00009 -2.76159 D9 2.36474 0.00000 0.00000 -0.00009 -0.00009 2.36465 D10 -0.85547 0.00000 0.00000 -0.00006 -0.00006 -0.85552 D11 -1.63188 0.00000 0.00000 -0.00016 -0.00016 -1.63203 D12 1.43111 0.00000 0.00000 -0.00013 -0.00013 1.43098 D13 -1.79459 0.00001 0.00000 0.00030 0.00030 -1.79429 D14 1.36218 0.00001 0.00000 0.00036 0.00036 1.36255 D15 2.50399 -0.00000 0.00000 0.00015 0.00015 2.50414 D16 -0.62243 -0.00000 0.00000 0.00021 0.00021 -0.62222 D17 0.35715 0.00000 0.00000 0.00019 0.00019 0.35734 D18 -2.76926 0.00000 0.00000 0.00025 0.00025 -2.76901 D19 0.82427 -0.00001 0.00000 -0.00056 -0.00056 0.82371 D20 -2.82537 -0.00000 0.00000 -0.00011 -0.00011 -2.82548 D21 2.91754 0.00000 0.00000 -0.00039 -0.00039 2.91715 D22 -0.73210 0.00001 0.00000 0.00006 0.00006 -0.73205 D23 -1.28039 -0.00000 0.00000 -0.00045 -0.00045 -1.28084 D24 1.35316 -0.00000 0.00000 -0.00001 -0.00001 1.35315 D25 3.12668 -0.00000 0.00000 0.00002 0.00002 3.12670 D26 -0.02616 0.00000 0.00000 0.00005 0.00005 -0.02611 D27 0.00016 -0.00000 0.00000 0.00002 0.00002 0.00018 D28 3.13051 0.00000 0.00000 0.00004 0.00004 3.13055 D29 -3.11949 -0.00000 0.00000 -0.00004 -0.00004 -3.11953 D30 0.03686 0.00000 0.00000 0.00001 0.00001 0.03687 D31 0.00614 -0.00000 0.00000 -0.00003 -0.00003 0.00611 D32 -3.12069 0.00000 0.00000 0.00002 0.00002 -3.12068 D33 -0.00661 0.00000 0.00000 -0.00000 -0.00000 -0.00661 D34 3.13476 0.00000 0.00000 0.00002 0.00002 3.13478 D35 -3.13668 -0.00000 0.00000 -0.00003 -0.00003 -3.13670 D36 0.00469 0.00000 0.00000 -0.00001 -0.00001 0.00469 D37 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D38 -3.13866 -0.00000 0.00000 0.00001 0.00001 -3.13866 D39 -3.13460 -0.00000 0.00000 -0.00002 -0.00002 -3.13462 D40 0.00315 -0.00000 0.00000 -0.00002 -0.00002 0.00314 D41 -0.00047 -0.00000 0.00000 -0.00002 -0.00002 -0.00049 D42 3.13306 -0.00000 0.00000 0.00001 0.00001 3.13306 D43 -3.13823 -0.00000 0.00000 -0.00002 -0.00002 -3.13825 D44 -0.00470 -0.00000 0.00000 0.00000 0.00000 -0.00470 D45 -0.00601 0.00000 0.00000 0.00003 0.00003 -0.00598 D46 3.12093 -0.00000 0.00000 -0.00001 -0.00001 3.12092 D47 -3.13958 0.00000 0.00000 0.00001 0.00001 -3.13957 D48 -0.01264 -0.00000 0.00000 -0.00004 -0.00004 -0.01268 D49 3.06644 -0.00000 0.00000 -0.00002 -0.00002 3.06642 D50 -0.07290 0.00000 0.00000 0.00002 0.00002 -0.07288 D51 0.00273 -0.00000 0.00000 -0.00005 -0.00005 0.00269 D52 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13661 D53 -3.05552 -0.00000 0.00000 -0.00005 -0.00005 -3.05558 D54 0.09137 0.00000 0.00000 0.00005 0.00005 0.09142 D55 0.00868 -0.00000 0.00000 -0.00003 -0.00003 0.00866 D56 -3.12761 0.00000 0.00000 0.00008 0.00008 -3.12753 D57 -0.00969 0.00000 0.00000 0.00006 0.00006 -0.00963 D58 3.13429 0.00000 0.00000 0.00003 0.00003 3.13433 D59 3.12965 0.00000 0.00000 0.00002 0.00002 3.12967 D60 -0.00955 -0.00000 0.00000 -0.00000 -0.00000 -0.00956 D61 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D62 -3.13763 -0.00000 0.00000 -0.00001 -0.00001 -3.13764 D63 -3.13878 0.00000 0.00000 0.00003 0.00003 -3.13875 D64 0.00157 0.00000 0.00000 0.00001 0.00001 0.00158 D65 0.00618 -0.00000 0.00000 -0.00007 -0.00007 0.00611 D66 -3.14070 -0.00000 0.00000 -0.00003 -0.00003 -3.14073 D67 -3.13416 -0.00000 0.00000 -0.00006 -0.00006 -3.13422 D68 0.00214 -0.00000 0.00000 -0.00002 -0.00002 0.00212 D69 -0.01318 0.00000 0.00000 0.00009 0.00009 -0.01310 D70 3.12313 -0.00000 0.00000 -0.00002 -0.00002 3.12312 D71 3.13368 0.00000 0.00000 0.00004 0.00004 3.13372 D72 -0.01319 -0.00000 0.00000 -0.00006 -0.00006 -0.01325 D73 3.13762 0.00000 0.00000 0.00003 0.00003 3.13765 D74 -0.02249 0.00000 0.00000 0.00010 0.00010 -0.02238 D75 -0.01827 -0.00000 0.00000 -0.00003 -0.00003 -0.01830 D76 3.10480 0.00000 0.00000 0.00005 0.00005 3.10485 D77 3.13951 -0.00000 0.00000 -0.00005 -0.00005 3.13947 D78 0.00978 -0.00000 0.00000 -0.00005 -0.00005 0.00973 D79 0.01339 0.00000 0.00000 0.00001 0.00001 0.01340 D80 -3.11635 0.00000 0.00000 0.00002 0.00002 -3.11634 D81 0.01096 0.00000 0.00000 0.00002 0.00002 0.01098 D82 -3.13971 0.00000 0.00000 -0.00001 -0.00001 -3.13972 D83 -3.11180 -0.00000 0.00000 -0.00006 -0.00006 -3.11185 D84 0.02072 -0.00000 0.00000 -0.00009 -0.00009 0.02063 D85 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 D86 3.13371 -0.00000 0.00000 -0.00002 -0.00002 3.13369 D87 -3.13098 0.00000 0.00000 0.00003 0.00003 -3.13095 D88 0.00121 -0.00000 0.00000 0.00001 0.00001 0.00122 D89 -0.00633 -0.00000 0.00000 -0.00001 -0.00001 -0.00635 D90 3.12998 -0.00000 0.00000 0.00000 0.00000 3.12998 D91 -3.13854 0.00000 0.00000 0.00001 0.00001 -3.13853 D92 -0.00223 0.00000 0.00000 0.00002 0.00002 -0.00221 D93 -0.00122 0.00000 0.00000 0.00001 0.00001 -0.00121 D94 3.12859 -0.00000 0.00000 0.00001 0.00001 3.12860 D95 -3.13754 -0.00000 0.00000 -0.00001 -0.00001 -3.13755 D96 -0.00773 -0.00000 0.00000 -0.00001 -0.00001 -0.00774 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001152 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-1.023340D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8408 -DE/DX = 0.0 ! ! R2 R(1,13) 1.836 -DE/DX = 0.0 ! ! R3 R(1,24) 1.874 -DE/DX = 0.0 ! ! R4 R(1,35) 1.6817 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4043 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4031 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3954 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0859 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3959 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3962 -DE/DX = 0.0 ! ! R12 R(5,10) 1.087 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3952 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0848 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4018 -DE/DX = 0.0 ! ! R17 R(13,18) 1.4032 -DE/DX = 0.0 ! ! R18 R(14,15) 1.395 -DE/DX = 0.0 ! ! R19 R(14,23) 1.0858 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3963 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0868 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3957 -DE/DX = 0.0 ! ! R23 R(16,21) 1.0868 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3957 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0868 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0862 -DE/DX = 0.0 ! ! R27 R(24,25) 1.4003 -DE/DX = 0.0 ! ! R28 R(24,29) 1.4045 -DE/DX = 0.0 ! ! R29 R(25,26) 1.396 -DE/DX = 0.0 ! ! R30 R(25,34) 1.0882 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3959 -DE/DX = 0.0 ! ! R32 R(26,33) 1.0871 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3972 -DE/DX = 0.0 ! ! R34 R(27,32) 1.0869 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3961 -DE/DX = 0.0 ! ! R36 R(28,31) 1.0872 -DE/DX = 0.0 ! ! R37 R(29,30) 1.0872 -DE/DX = 0.0 ! ! R38 R(35,36) 1.0863 -DE/DX = 0.0 ! ! R39 R(35,37) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.4331 -DE/DX = 0.0 ! ! A2 A(2,1,24) 103.4366 -DE/DX = 0.0 ! ! A3 A(2,1,35) 109.1804 -DE/DX = 0.0 ! ! A4 A(13,1,24) 102.2836 -DE/DX = 0.0 ! ! A5 A(13,1,35) 109.734 -DE/DX = 0.0 ! ! A6 A(24,1,35) 122.1195 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.7007 -DE/DX = 0.0 ! ! A8 A(1,2,7) 123.2614 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.0319 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4205 -DE/DX = 0.0 ! ! A11 A(2,3,12) 118.5304 -DE/DX = 0.0 ! ! A12 A(4,3,12) 121.0459 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1511 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7121 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1367 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7914 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1499 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0584 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2149 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1189 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6646 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.3882 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.1924 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4141 -DE/DX = 0.0 ! ! A25 A(1,13,14) 120.6794 -DE/DX = 0.0 ! ! A26 A(1,13,18) 120.0478 -DE/DX = 0.0 ! ! A27 A(14,13,18) 119.1219 -DE/DX = 0.0 ! ! A28 A(13,14,15) 120.3899 -DE/DX = 0.0 ! ! A29 A(13,14,23) 119.8398 -DE/DX = 0.0 ! ! A30 A(15,14,23) 119.7701 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.1555 -DE/DX = 0.0 ! ! A32 A(14,15,22) 119.7175 -DE/DX = 0.0 ! ! A33 A(16,15,22) 120.1269 -DE/DX = 0.0 ! ! A34 A(15,16,17) 119.8353 -DE/DX = 0.0 ! ! A35 A(15,16,21) 120.0865 -DE/DX = 0.0 ! ! A36 A(17,16,21) 120.0782 -DE/DX = 0.0 ! ! A37 A(16,17,18) 120.1044 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.1611 -DE/DX = 0.0 ! ! A39 A(18,17,20) 119.7338 -DE/DX = 0.0 ! ! A40 A(13,18,17) 120.3879 -DE/DX = 0.0 ! ! A41 A(13,18,19) 120.0349 -DE/DX = 0.0 ! ! A42 A(17,18,19) 119.5765 -DE/DX = 0.0 ! ! A43 A(1,24,25) 116.7997 -DE/DX = 0.0 ! ! A44 A(1,24,29) 124.3599 -DE/DX = 0.0 ! ! A45 A(25,24,29) 118.8348 -DE/DX = 0.0 ! ! A46 A(24,25,26) 120.7536 -DE/DX = 0.0 ! ! A47 A(24,25,34) 118.7514 -DE/DX = 0.0 ! ! A48 A(26,25,34) 120.4864 -DE/DX = 0.0 ! ! A49 A(25,26,27) 119.9634 -DE/DX = 0.0 ! ! A50 A(25,26,33) 119.9425 -DE/DX = 0.0 ! ! A51 A(27,26,33) 120.0921 -DE/DX = 0.0 ! ! A52 A(26,27,28) 119.8557 -DE/DX = 0.0 ! ! A53 A(26,27,32) 120.1262 -DE/DX = 0.0 ! ! A54 A(28,27,32) 120.0159 -DE/DX = 0.0 ! ! A55 A(27,28,29) 120.0801 -DE/DX = 0.0 ! ! A56 A(27,28,31) 120.0625 -DE/DX = 0.0 ! ! A57 A(29,28,31) 119.8567 -DE/DX = 0.0 ! ! A58 A(24,29,28) 120.5049 -DE/DX = 0.0 ! ! A59 A(24,29,30) 120.065 -DE/DX = 0.0 ! ! A60 A(28,29,30) 119.4267 -DE/DX = 0.0 ! ! A61 A(1,35,36) 118.5042 -DE/DX = 0.0 ! ! A62 A(1,35,37) 117.7094 -DE/DX = 0.0 ! ! A63 A(36,35,37) 117.2475 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -91.84 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 87.2567 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 159.7243 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) -21.179 -DE/DX = 0.0 ! ! D5 D(35,1,2,3) 28.2806 -DE/DX = 0.0 ! ! D6 D(35,1,2,7) -152.6227 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 26.2814 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) -158.2225 -DE/DX = 0.0 ! ! D9 D(24,1,13,14) 135.4894 -DE/DX = 0.0 ! ! D10 D(24,1,13,18) -49.0145 -DE/DX = 0.0 ! ! D11 D(35,1,13,14) -93.4996 -DE/DX = 0.0 ! ! D12 D(35,1,13,18) 81.9964 -DE/DX = 0.0 ! ! D13 D(2,1,24,25) -102.8223 -DE/DX = 0.0 ! ! D14 D(2,1,24,29) 78.0473 -DE/DX = 0.0 ! ! D15 D(13,1,24,25) 143.4679 -DE/DX = 0.0 ! ! D16 D(13,1,24,29) -35.6625 -DE/DX = 0.0 ! ! D17 D(35,1,24,25) 20.4634 -DE/DX = 0.0 ! ! D18 D(35,1,24,29) -158.667 -DE/DX = 0.0 ! ! D19 D(2,1,35,36) 47.2271 -DE/DX = 0.0 ! ! D20 D(2,1,35,37) -161.8818 -DE/DX = 0.0 ! ! D21 D(13,1,35,36) 167.1625 -DE/DX = 0.0 ! ! D22 D(13,1,35,37) -41.9464 -DE/DX = 0.0 ! ! D23 D(24,1,35,36) -73.3608 -DE/DX = 0.0 ! ! D24 D(24,1,35,37) 77.5303 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 179.1453 -DE/DX = 0.0 ! ! D26 D(1,2,3,12) -1.4988 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) 0.0092 -DE/DX = 0.0 ! ! D28 D(7,2,3,12) 179.3651 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) -178.7337 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) 2.1121 -DE/DX = 0.0 ! ! D31 D(3,2,7,6) 0.3516 -DE/DX = 0.0 ! ! D32 D(3,2,7,8) -178.8026 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -0.3788 -DE/DX = 0.0 ! ! D34 D(2,3,4,11) 179.6082 -DE/DX = 0.0 ! ! D35 D(12,3,4,5) -179.7183 -DE/DX = 0.0 ! ! D36 D(12,3,4,11) 0.2687 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 0.3876 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) -179.8322 -DE/DX = 0.0 ! ! D39 D(11,4,5,6) -179.5994 -DE/DX = 0.0 ! ! D40 D(11,4,5,10) 0.1808 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -0.0272 -DE/DX = 0.0 ! ! D42 D(4,5,6,9) 179.511 -DE/DX = 0.0 ! ! D43 D(10,5,6,7) -179.8075 -DE/DX = 0.0 ! ! D44 D(10,5,6,9) -0.2693 -DE/DX = 0.0 ! ! D45 D(5,6,7,2) -0.3446 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 178.8161 -DE/DX = 0.0 ! ! D47 D(9,6,7,2) -179.8849 -DE/DX = 0.0 ! ! D48 D(9,6,7,8) -0.7242 -DE/DX = 0.0 ! ! D49 D(1,13,14,15) 175.6939 -DE/DX = 0.0 ! ! D50 D(1,13,14,23) -4.1769 -DE/DX = 0.0 ! ! D51 D(18,13,14,15) 0.1566 -DE/DX = 0.0 ! ! D52 D(18,13,14,23) -179.7141 -DE/DX = 0.0 ! ! D53 D(1,13,18,17) -175.0685 -DE/DX = 0.0 ! ! D54 D(1,13,18,19) 5.2351 -DE/DX = 0.0 ! ! D55 D(14,13,18,17) 0.4975 -DE/DX = 0.0 ! ! D56 D(14,13,18,19) -179.1988 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) -0.5551 -DE/DX = 0.0 ! ! D58 D(13,14,15,22) 179.5818 -DE/DX = 0.0 ! ! D59 D(23,14,15,16) 179.3157 -DE/DX = 0.0 ! ! D60 D(23,14,15,22) -0.5474 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.2988 -DE/DX = 0.0 ! ! D62 D(14,15,16,21) -179.7728 -DE/DX = 0.0 ! ! D63 D(22,15,16,17) -179.8387 -DE/DX = 0.0 ! ! D64 D(22,15,16,21) 0.0897 -DE/DX = 0.0 ! ! D65 D(15,16,17,18) 0.3543 -DE/DX = 0.0 ! ! D66 D(15,16,17,20) -179.9491 -DE/DX = 0.0 ! ! D67 D(21,16,17,18) -179.5741 -DE/DX = 0.0 ! ! D68 D(21,16,17,20) 0.1225 -DE/DX = 0.0 ! ! D69 D(16,17,18,13) -0.7554 -DE/DX = 0.0 ! ! D70 D(16,17,18,19) 178.9424 -DE/DX = 0.0 ! ! D71 D(20,17,18,13) 179.5467 -DE/DX = 0.0 ! ! D72 D(20,17,18,19) -0.7555 -DE/DX = 0.0 ! ! D73 D(1,24,25,26) 179.7725 -DE/DX = 0.0 ! ! D74 D(1,24,25,34) -1.2884 -DE/DX = 0.0 ! ! D75 D(29,24,25,26) -1.0469 -DE/DX = 0.0 ! ! D76 D(29,24,25,34) 177.8922 -DE/DX = 0.0 ! ! D77 D(1,24,29,28) 179.8809 -DE/DX = 0.0 ! ! D78 D(1,24,29,30) 0.5602 -DE/DX = 0.0 ! ! D79 D(25,24,29,28) 0.767 -DE/DX = 0.0 ! ! D80 D(25,24,29,30) -178.5537 -DE/DX = 0.0 ! ! D81 D(24,25,26,27) 0.6278 -DE/DX = 0.0 ! ! D82 D(24,25,26,33) -179.8923 -DE/DX = 0.0 ! ! D83 D(34,25,26,27) -178.2929 -DE/DX = 0.0 ! ! D84 D(34,25,26,33) 1.187 -DE/DX = 0.0 ! ! D85 D(25,26,27,28) 0.087 -DE/DX = 0.0 ! ! D86 D(25,26,27,32) 179.5485 -DE/DX = 0.0 ! ! D87 D(33,26,27,28) -179.3921 -DE/DX = 0.0 ! ! D88 D(33,26,27,32) 0.0694 -DE/DX = 0.0 ! ! D89 D(26,27,28,29) -0.3629 -DE/DX = 0.0 ! ! D90 D(26,27,28,31) 179.3344 -DE/DX = 0.0 ! ! D91 D(32,27,28,29) -179.825 -DE/DX = 0.0 ! ! D92 D(32,27,28,31) -0.1277 -DE/DX = 0.0 ! ! D93 D(27,28,29,24) -0.0699 -DE/DX = 0.0 ! ! D94 D(27,28,29,30) 179.2551 -DE/DX = 0.0 ! ! D95 D(31,28,29,24) -179.7678 -DE/DX = 0.0 ! ! D96 D(31,28,29,30) -0.4428 -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 0.108467D+01 0.275695D+01 0.919619D+01 x -0.743530D+00 -0.188986D+01 -0.630391D+01 y 0.710416D+00 0.180570D+01 0.602316D+01 z 0.344928D+00 0.876718D+00 0.292442D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.214157D+03 0.317347D+02 0.353097D+02 aniso 0.638655D+02 0.946390D+01 0.105300D+02 xx 0.219385D+03 0.325094D+02 0.361716D+02 yx 0.133676D+02 0.198087D+01 0.220401D+01 yy 0.199705D+03 0.295933D+02 0.329270D+02 zx 0.294331D+02 0.436154D+01 0.485287D+01 zy -0.124090D+02 -0.183882D+01 -0.204597D+01 zz 0.223380D+03 0.331015D+02 0.368303D+02 ---------------------------------------------------------------------- Dipole orientation: 15 0.16173054 0.24619290 -0.29077257 6 2.24005825 -2.31134623 0.82293395 6 4.24729979 -3.04352195 -0.75106776 6 5.90861836 -4.94769210 0.00216895 6 5.59539520 -6.13158551 2.33864773 6 3.60442041 -5.41526842 3.91470742 6 1.93118353 -3.52189936 3.16164443 1 0.37143159 -3.01002556 4.38939751 1 3.34224485 -6.34070452 5.72939892 1 6.89263555 -7.61134086 2.92758828 1 7.44756330 -5.50552127 -1.23844590 1 4.46025051 -2.11018293 -2.56618242 6 1.35213705 3.29029152 0.87279592 6 3.92163781 3.61275570 1.43072753 6 4.84352575 5.97488930 2.15184235 6 3.21354372 8.04445621 2.30220457 6 0.65424081 7.74263753 1.74033581 6 -0.27698382 5.37540520 1.04338543 1 -2.27746691 5.15186843 0.64122785 1 -0.62304761 9.34697513 1.85260421 1 3.93535520 9.88531766 2.85748999 1 6.83693195 6.19867150 2.59215130 1 5.20354432 2.01617734 1.29734027 6 -2.78354187 -0.19335869 1.62581907 6 -4.84179461 -1.32582853 0.40770857 6 -7.10977924 -1.73640338 1.69110535 6 -7.35131665 -0.99252264 4.21043741 6 -5.32135472 0.16485760 5.43957165 6 -3.05146937 0.56367772 4.15560144 1 -1.49256850 1.48681735 5.12430879 1 -5.50928592 0.76525867 7.39540121 1 -9.11947563 -1.29720761 5.21034989 1 -8.69067938 -2.62058333 0.72214082 1 -4.65298921 -1.85161448 -1.57130549 6 0.12459342 0.25235624 -3.46844700 1 -0.14675610 -1.53094389 -4.44847591 1 -0.53219080 1.95172398 -4.41144039 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.108467D+01 0.275695D+01 0.919619D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.108467D+01 0.275695D+01 0.919619D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.214157D+03 0.317347D+02 0.353097D+02 aniso 0.638655D+02 0.946390D+01 0.105300D+02 xx 0.245009D+03 0.363066D+02 0.403966D+02 yx -0.746314D+01 -0.110592D+01 -0.123051D+01 yy 0.216118D+03 0.320254D+02 0.356331D+02 zx -0.157306D+02 -0.233103D+01 -0.259362D+01 zy 0.633979D+01 0.939460D+00 0.104529D+01 zz 0.181342D+03 0.268721D+02 0.298993D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-47\Freq\RB3LYP\6-31G(d)\C19H17P1\AVANAARTSEN\06-Apr -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C19H17P\\0,1\P,0.2049272122,0.0162516283,-0.0755923278\C,0.04 76068427,-0.1360029031,1.7521484899\C,1.1700798307,-0.5810552021,2.469 1606624\C,1.1192986428,-0.7002000425,3.8585211545\C,-0.0483176453,-0.3 694427082,4.5484102627\C,-1.1688568158,0.0735944989,3.8431415744\C,-1. 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Job cpu time: 0 days 2 hours 16 minutes 18.2 seconds. Elapsed time: 0 days 2 hours 16 minutes 11.9 seconds. File lengths (MBytes): RWF= 496 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 02:54:47 2019.