Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262045/Gau-398427.inp" -scrdir="/scratch/webmo-1704971/262045/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 398428. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C19H18O trans cis dialdol product C1 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 C 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 C 18 B22 19 A21 20 D20 0 H 23 B23 18 A22 19 D21 0 H 23 B24 18 A23 19 D22 0 H 23 B25 18 A24 19 D23 0 H 17 B26 18 A25 19 D24 0 H 16 B27 15 A26 20 D25 0 H 14 B28 13 A27 12 D26 0 H 13 B29 12 A28 11 D27 0 O 12 B30 11 A29 10 D28 0 H 11 B31 10 A30 5 D29 0 H 10 B32 11 A31 12 D30 0 H 4 B33 5 A32 6 D31 0 H 3 B34 4 A33 5 D32 0 H 1 B35 2 A34 3 D33 0 H 1 B36 2 A35 3 D34 0 H 1 B37 2 A36 3 D35 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.54 B10 1.309 B11 1.54 B12 1.54 B13 1.309 B14 1.54 B15 1.4245 B16 1.4245 B17 1.4245 B18 1.4245 B19 1.4245 B20 1.09 B21 1.09 B22 1.54 B23 1.09 B24 1.09 B25 1.09 B26 1.09 B27 1.09 B28 1.09 B29 1.09 B30 1.275 B31 1.09 B32 1.09 B33 1.09 B34 1.09 B35 1.09 B36 1.09 B37 1.09 A1 120. A2 120. A3 120.00001 A4 119.99998 A5 120. A6 120. A7 120. A8 120.00001 A9 130. A10 130. A11 120. A12 119.99999 A13 119.99999 A14 120.00001 A15 120.00001 A16 120. A17 120. A18 119.99998 A19 120.00002 A20 119.99998 A21 119.99999 A22 109.47121 A23 109.47126 A24 109.47123 A25 119.99999 A26 119.99998 A27 120.00001 A28 120. A29 120. A30 110. A31 120.00001 A32 119.99998 A33 120. A34 109.47123 A35 109.47126 A36 109.47121 D1 -180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 -180. D8 -180. D9 0. D10 180. D11 180. D12 180. D13 180. D14 180. D15 0. D16 0. D17 0. D18 180. D19 180. D20 180. D21 30. D22 149.99999 D23 -89.99999 D24 180. D25 180. D26 0. D27 0. D28 0. D29 -180. D30 -180. D31 -180. D32 180. D33 -90.00001 D34 30.00001 D35 150. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,36) 1.09 estimate D2E/DX2 ! ! R3 R(1,37) 1.09 estimate D2E/DX2 ! ! R4 R(1,38) 1.09 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(3,35) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,34) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,10) 1.54 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(10,11) 1.309 estimate D2E/DX2 ! ! R17 R(10,33) 1.09 estimate D2E/DX2 ! ! R18 R(11,12) 1.54 estimate D2E/DX2 ! ! R19 R(11,32) 1.09 estimate D2E/DX2 ! ! R20 R(12,13) 1.54 estimate D2E/DX2 ! ! R21 R(12,31) 1.275 estimate D2E/DX2 ! ! R22 R(13,14) 1.309 estimate D2E/DX2 ! ! R23 R(13,30) 1.09 estimate D2E/DX2 ! ! R24 R(14,15) 1.54 estimate D2E/DX2 ! ! R25 R(14,29) 1.09 estimate D2E/DX2 ! ! R26 R(15,16) 1.4245 estimate D2E/DX2 ! ! R27 R(15,20) 1.4245 estimate D2E/DX2 ! ! R28 R(16,17) 1.4245 estimate D2E/DX2 ! ! R29 R(16,28) 1.09 estimate D2E/DX2 ! ! R30 R(17,18) 1.4245 estimate D2E/DX2 ! ! R31 R(17,27) 1.09 estimate D2E/DX2 ! ! R32 R(18,19) 1.4245 estimate D2E/DX2 ! ! R33 R(18,23) 1.54 estimate D2E/DX2 ! ! R34 R(19,20) 1.4245 estimate D2E/DX2 ! ! R35 R(19,22) 1.09 estimate D2E/DX2 ! ! R36 R(20,21) 1.09 estimate D2E/DX2 ! ! R37 R(23,24) 1.09 estimate D2E/DX2 ! ! R38 R(23,25) 1.09 estimate D2E/DX2 ! ! R39 R(23,26) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,36) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,37) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,38) 109.4712 estimate D2E/DX2 ! ! A4 A(36,1,37) 109.4712 estimate D2E/DX2 ! ! A5 A(36,1,38) 109.4712 estimate D2E/DX2 ! ! A6 A(37,1,38) 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(2,3,35) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,35) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,34) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,34) 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(5,10,11) 130.0 estimate D2E/DX2 ! ! A26 A(5,10,33) 110.0 estimate D2E/DX2 ! ! A27 A(11,10,33) 120.0 estimate D2E/DX2 ! ! A28 A(10,11,12) 130.0 estimate D2E/DX2 ! ! A29 A(10,11,32) 110.0 estimate D2E/DX2 ! ! A30 A(12,11,32) 120.0 estimate D2E/DX2 ! ! A31 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A32 A(11,12,31) 120.0 estimate D2E/DX2 ! ! A33 A(13,12,31) 120.0 estimate D2E/DX2 ! ! A34 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A35 A(12,13,30) 120.0 estimate D2E/DX2 ! ! A36 A(14,13,30) 120.0 estimate D2E/DX2 ! ! A37 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A38 A(13,14,29) 120.0 estimate D2E/DX2 ! ! A39 A(15,14,29) 120.0 estimate D2E/DX2 ! ! A40 A(14,15,16) 120.0 estimate D2E/DX2 ! ! A41 A(14,15,20) 120.0 estimate D2E/DX2 ! ! A42 A(16,15,20) 120.0 estimate D2E/DX2 ! ! A43 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A44 A(15,16,28) 120.0 estimate D2E/DX2 ! ! A45 A(17,16,28) 120.0 estimate D2E/DX2 ! ! A46 A(16,17,18) 120.0 estimate D2E/DX2 ! ! A47 A(16,17,27) 120.0 estimate D2E/DX2 ! ! A48 A(18,17,27) 120.0 estimate D2E/DX2 ! ! A49 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A50 A(17,18,23) 120.0 estimate D2E/DX2 ! ! A51 A(19,18,23) 120.0 estimate D2E/DX2 ! ! A52 A(18,19,20) 120.0 estimate D2E/DX2 ! ! A53 A(18,19,22) 120.0 estimate D2E/DX2 ! ! A54 A(20,19,22) 120.0 estimate D2E/DX2 ! ! A55 A(15,20,19) 120.0 estimate D2E/DX2 ! ! A56 A(15,20,21) 120.0 estimate D2E/DX2 ! ! A57 A(19,20,21) 120.0 estimate D2E/DX2 ! ! A58 A(18,23,24) 109.4712 estimate D2E/DX2 ! ! A59 A(18,23,25) 109.4712 estimate D2E/DX2 ! ! A60 A(18,23,26) 109.4712 estimate D2E/DX2 ! ! A61 A(24,23,25) 109.4712 estimate D2E/DX2 ! ! A62 A(24,23,26) 109.4712 estimate D2E/DX2 ! ! A63 A(25,23,26) 109.4712 estimate D2E/DX2 ! ! D1 D(36,1,2,3) -90.0 estimate D2E/DX2 ! ! D2 D(36,1,2,7) 90.0 estimate D2E/DX2 ! ! D3 D(37,1,2,3) 30.0 estimate D2E/DX2 ! ! D4 D(37,1,2,7) -150.0 estimate D2E/DX2 ! ! D5 D(38,1,2,3) 150.0 estimate D2E/DX2 ! ! D6 D(38,1,2,7) -30.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,35) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,35) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,34) 180.0 estimate D2E/DX2 ! ! D17 D(35,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(35,3,4,34) 0.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D21 D(34,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(34,4,5,10) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 180.0 estimate D2E/DX2 ! ! D28 D(4,5,10,33) 0.0 estimate D2E/DX2 ! ! D29 D(6,5,10,11) 0.0 estimate D2E/DX2 ! ! D30 D(6,5,10,33) 180.0 estimate D2E/DX2 ! ! D31 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D33 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D34 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D35 D(5,10,11,12) 0.0 estimate D2E/DX2 ! ! D36 D(5,10,11,32) 180.0 estimate D2E/DX2 ! ! D37 D(33,10,11,12) 180.0 estimate D2E/DX2 ! ! D38 D(33,10,11,32) 0.0 estimate D2E/DX2 ! ! D39 D(10,11,12,13) 180.0 estimate D2E/DX2 ! ! D40 D(10,11,12,31) 0.0 estimate D2E/DX2 ! ! D41 D(32,11,12,13) 0.0 estimate D2E/DX2 ! ! D42 D(32,11,12,31) 180.0 estimate D2E/DX2 ! ! D43 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D44 D(11,12,13,30) 0.0 estimate D2E/DX2 ! ! D45 D(31,12,13,14) 0.0 estimate D2E/DX2 ! ! D46 D(31,12,13,30) 180.0 estimate D2E/DX2 ! ! D47 D(12,13,14,15) 180.0 estimate D2E/DX2 ! ! D48 D(12,13,14,29) 0.0 estimate D2E/DX2 ! ! D49 D(30,13,14,15) 0.0 estimate D2E/DX2 ! ! D50 D(30,13,14,29) 180.0 estimate D2E/DX2 ! ! D51 D(13,14,15,16) 180.0 estimate D2E/DX2 ! ! D52 D(13,14,15,20) 0.0 estimate D2E/DX2 ! ! D53 D(29,14,15,16) 0.0 estimate D2E/DX2 ! ! D54 D(29,14,15,20) 180.0 estimate D2E/DX2 ! ! D55 D(14,15,16,17) 180.0 estimate D2E/DX2 ! ! D56 D(14,15,16,28) 0.0 estimate D2E/DX2 ! ! D57 D(20,15,16,17) 0.0 estimate D2E/DX2 ! ! D58 D(20,15,16,28) 180.0 estimate D2E/DX2 ! ! D59 D(14,15,20,19) 180.0 estimate D2E/DX2 ! ! D60 D(14,15,20,21) 0.0 estimate D2E/DX2 ! ! D61 D(16,15,20,19) 0.0 estimate D2E/DX2 ! ! D62 D(16,15,20,21) 180.0 estimate D2E/DX2 ! ! D63 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D64 D(15,16,17,27) 180.0 estimate D2E/DX2 ! ! D65 D(28,16,17,18) 180.0 estimate D2E/DX2 ! ! D66 D(28,16,17,27) 0.0 estimate D2E/DX2 ! ! D67 D(16,17,18,19) 0.0 estimate D2E/DX2 ! ! D68 D(16,17,18,23) 180.0 estimate D2E/DX2 ! ! D69 D(27,17,18,19) 180.0 estimate D2E/DX2 ! ! D70 D(27,17,18,23) 0.0 estimate D2E/DX2 ! ! D71 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D72 D(17,18,19,22) 180.0 estimate D2E/DX2 ! ! D73 D(23,18,19,20) 180.0 estimate D2E/DX2 ! ! D74 D(23,18,19,22) 0.0 estimate D2E/DX2 ! ! D75 D(17,18,23,24) -150.0 estimate D2E/DX2 ! ! D76 D(17,18,23,25) -30.0 estimate D2E/DX2 ! ! D77 D(17,18,23,26) 90.0 estimate D2E/DX2 ! ! D78 D(19,18,23,24) 30.0 estimate D2E/DX2 ! ! D79 D(19,18,23,25) 150.0 estimate D2E/DX2 ! ! D80 D(19,18,23,26) -90.0 estimate D2E/DX2 ! ! D81 D(18,19,20,15) 0.0 estimate D2E/DX2 ! ! D82 D(18,19,20,21) 180.0 estimate D2E/DX2 ! ! D83 D(22,19,20,15) 180.0 estimate D2E/DX2 ! ! D84 D(22,19,20,21) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 196 maximum allowed number of steps= 228. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 -0.000000 0.000000 4.389000 6 6 0 -1.233654 0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 1 0 -2.177621 0.000000 4.221750 10 6 0 -0.000000 0.000000 5.929000 11 6 0 -1.002752 0.000000 6.770409 12 6 0 -2.519356 0.000000 6.502991 13 6 0 -3.509249 0.000000 7.682699 14 6 0 -4.798362 0.000000 7.455394 15 6 0 -5.788255 0.000000 8.635102 16 6 0 -7.191114 0.000000 8.387741 17 6 0 -8.106765 0.000000 9.478971 18 6 0 -7.619557 0.000000 10.817563 19 6 0 -6.216699 0.000000 11.064925 20 6 0 -5.301047 0.000000 9.973694 21 1 0 -4.227607 0.000000 10.162971 22 1 0 -5.843897 0.000000 12.089190 23 6 0 -8.609450 0.000000 11.997272 24 1 0 -8.161231 0.513831 12.847670 25 1 0 -9.524761 0.513831 11.703532 26 1 0 -8.842996 -1.027662 12.275601 27 1 0 -9.180206 0.000000 9.289695 28 1 0 -7.563916 0.000000 7.363476 29 1 0 -5.171164 0.000000 6.431129 30 1 0 -3.136447 0.000000 8.706964 31 8 0 -2.955432 0.000000 5.304883 32 1 0 -0.629950 0.000000 7.794674 33 1 0 1.024265 0.000000 6.301802 34 1 0 2.177621 0.000000 4.221750 35 1 0 2.177621 0.000000 1.707250 36 1 0 -0.000000 1.027662 -0.363333 37 1 0 0.889981 -0.513831 -0.363333 38 1 0 -0.889981 -0.513831 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849001 2.467307 1.424501 0.000000 6 C 3.878195 2.467307 2.849001 2.467307 1.424500 7 C 2.567981 1.424500 2.467306 2.849000 2.467307 8 H 2.767080 2.184034 3.454535 3.939000 3.454536 9 H 4.750285 3.454535 3.939000 3.454536 2.184034 10 C 5.929000 4.389000 3.878195 2.567982 1.540000 11 C 6.844264 5.325664 5.041356 3.817360 2.583915 12 C 6.973955 5.565828 5.670439 4.698161 3.288785 13 C 8.446224 7.074432 7.210056 6.208281 4.812824 14 C 8.866069 7.616834 7.966048 7.117820 5.694475 15 C 10.395619 9.156657 9.489362 8.596072 7.178668 16 C 11.048363 9.929939 10.422138 9.652468 8.228125 17 C 12.472792 11.346669 11.809696 10.995871 9.572222 18 C 13.231679 12.005450 12.318439 11.374118 9.969156 19 C 12.691726 11.374161 11.539974 10.492515 9.122243 20 C 11.294941 9.961341 10.115484 9.074901 7.699994 21 H 11.007209 9.603557 9.612746 8.479177 7.156214 22 H 13.427570 12.059707 12.118461 10.993674 9.666646 23 C 14.766759 13.545374 13.851070 12.888668 11.489492 24 H 15.229325 13.954681 14.170067 13.139013 11.765152 25 H 15.098270 13.938526 14.329489 13.432675 12.020294 26 H 15.163939 13.946606 14.250001 13.286655 11.893407 27 H 13.060421 12.013907 12.568774 11.830199 10.406391 28 H 10.556212 9.545978 10.174569 9.538825 8.127750 29 H 8.252294 7.117871 7.647530 6.971965 5.559786 30 H 9.254649 7.823214 7.794942 6.663395 5.336863 31 O 6.072591 4.786327 5.183339 4.494358 3.094094 32 H 7.820088 6.286317 5.847348 4.519991 3.463445 33 H 6.384499 4.870716 4.054962 2.633390 2.169776 34 H 4.750285 3.454535 2.184034 1.090000 2.184035 35 H 2.767081 2.184034 1.090000 2.184034 3.454536 36 H 1.090000 2.163046 3.069082 4.347443 4.862177 37 H 1.090000 2.163046 2.687640 4.087102 4.862177 38 H 1.090000 2.163046 3.408096 4.593051 4.862177 6 7 8 9 10 6 C 0.000000 7 C 1.424501 0.000000 8 H 2.184035 1.090000 0.000000 9 H 1.089999 2.184034 2.514500 0.000000 10 C 2.567982 3.878195 4.750285 2.767081 0.000000 11 C 3.102264 4.524056 5.197682 2.806418 1.309000 12 C 3.104942 4.440927 4.807902 2.306696 2.583915 13 C 4.607164 5.887964 6.122029 3.708289 3.923046 14 C 5.194737 6.307128 6.317393 4.162300 5.035291 15 C 6.732730 7.841250 7.812287 5.702136 6.389591 16 C 7.595049 8.551935 8.352489 6.518481 7.599837 17 C 8.994744 9.973223 9.775193 7.924211 8.849968 18 C 9.579717 10.683837 10.611903 8.550990 9.052938 19 C 8.911558 10.123932 10.192166 7.946270 8.063812 20 C 7.496345 8.727222 8.836849 6.545278 6.667882 21 H 7.143866 8.458326 8.700671 6.284947 5.983241 22 H 9.592887 10.863689 11.010280 8.679758 8.491117 23 C 11.119058 12.221613 12.134784 10.090945 10.533116 24 H 11.504830 12.669581 12.656089 10.510667 10.711568 25 H 11.551438 12.583054 12.416528 10.498646 11.150350 26 H 11.528158 12.626392 12.536881 10.504658 10.933161 27 H 9.728969 10.614770 10.321321 8.644088 9.776013 28 H 7.325583 8.136146 7.810575 6.235593 7.698737 29 H 4.805267 5.741692 5.592525 3.720572 5.195485 30 H 5.378074 6.729336 7.065080 4.586556 4.189795 31 O 2.369670 3.504724 3.680755 1.333479 3.020612 32 H 4.161941 5.575206 6.281084 3.893722 1.969156 33 H 3.462527 4.636493 5.600177 3.818205 1.090000 34 H 3.454536 3.939000 5.029000 4.355242 2.767081 35 H 3.939001 3.454536 4.355242 5.029000 4.750286 36 H 4.347444 3.069082 3.175757 5.178910 6.375700 37 H 4.593052 3.408096 3.736511 5.540505 6.375700 38 H 4.087103 2.687640 2.491857 4.790097 6.375700 11 12 13 14 15 11 C 0.000000 12 C 1.540000 0.000000 13 C 2.667358 1.540000 0.000000 14 C 3.856923 2.470008 1.309000 0.000000 15 C 5.135963 3.902768 2.470008 1.540000 0.000000 16 C 6.396216 5.037619 3.748762 2.567982 1.424501 17 C 7.602848 6.330529 4.935965 3.878195 2.467307 18 C 7.756389 6.680388 5.169333 4.389000 2.849001 19 C 6.754858 5.872102 4.332405 3.878195 2.467307 20 C 5.360632 4.447874 2.908470 2.567982 1.424500 21 H 4.680723 4.039007 2.582206 2.767081 2.184034 22 H 7.192087 6.500630 4.986756 4.750285 3.454536 23 C 9.229406 8.202217 6.680388 5.929000 4.389000 24 H 9.404304 8.505864 6.970070 6.375700 4.862177 25 H 9.860242 8.739871 7.253793 6.375700 4.862177 26 H 9.634970 8.623662 7.113346 6.375700 4.862177 27 H 8.556725 7.220293 5.894250 4.750286 3.454536 28 H 6.587913 5.117423 4.067214 2.767081 2.184035 29 H 4.182196 2.652781 2.080478 1.090000 2.288733 30 H 2.881475 2.288733 1.090000 2.080478 2.652781 31 O 2.441460 1.275000 2.441460 2.832153 4.372099 32 H 1.090000 2.288733 2.881475 4.182196 5.226320 33 H 2.080478 3.549327 4.739158 5.935803 7.201022 34 H 4.075591 5.221653 6.657226 7.689005 9.106748 35 H 5.979160 6.712729 8.249030 9.039110 10.557003 36 H 7.276805 7.385774 8.837961 9.231081 10.748573 37 H 7.398429 7.683360 9.184546 9.682653 11.217607 38 H 7.153113 7.075683 8.477218 8.756253 10.258116 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 C 2.849000 2.467306 1.424500 0.000000 20 C 2.467307 2.849001 2.467307 1.424501 0.000000 21 H 3.454536 3.939000 3.454535 2.184034 1.089999 22 H 3.939000 3.454535 2.184034 1.090000 2.184035 23 C 3.878194 2.567982 1.540000 2.567981 3.878195 24 H 4.593051 3.408096 2.163046 2.687640 4.087103 25 H 4.087102 2.687640 2.163046 3.408096 4.593052 26 H 4.347443 3.069082 2.163046 3.069082 4.347444 27 H 2.184034 1.090000 2.184034 3.454536 3.939001 28 H 1.090000 2.184034 3.454535 3.939000 3.454536 29 H 2.812211 4.231678 5.023488 4.750285 3.544946 30 H 4.067214 5.029916 4.955089 3.879166 2.508007 31 O 5.238799 6.630177 7.221060 6.619210 5.224913 32 H 6.587913 7.664177 7.615278 6.473507 5.154345 33 H 8.476060 9.667994 9.752320 8.667115 7.313847 34 H 10.253228 11.550193 11.810565 10.830219 9.434794 35 H 11.506614 12.890626 13.378435 12.571026 11.147403 36 H 11.373193 12.792446 13.569311 13.050231 11.662390 37 H 11.922643 13.344528 14.060182 13.467517 12.060141 38 H 10.795814 12.215439 13.060002 12.619153 11.250585 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 C 4.750285 2.767080 0.000000 24 H 4.790097 2.491857 1.090000 0.000000 25 H 5.540505 3.736511 1.090000 1.779962 0.000000 26 H 5.178910 3.175757 1.090000 1.779963 1.779963 27 H 5.029000 4.355242 2.767081 3.736512 2.491857 28 H 4.355242 5.029000 4.750285 5.540505 4.790097 29 H 3.849279 5.697914 6.542458 7.097642 6.856826 30 H 1.819502 4.332405 6.385913 6.531303 7.074885 31 O 5.021897 7.373605 8.761049 9.179216 9.184924 32 H 4.307199 6.754858 9.018550 9.083886 9.729381 33 H 6.518496 8.981397 11.191373 11.290958 11.862742 34 H 8.736421 11.235718 13.297355 13.474509 13.899167 35 H 10.607836 13.119811 14.907899 15.207395 15.399203 36 H 11.389989 13.793932 15.098453 15.537063 15.381624 37 H 11.715666 14.165962 15.597685 16.047154 15.972858 38 H 11.054721 13.411586 14.582139 15.114820 14.873627 26 27 28 29 30 26 H 0.000000 27 H 3.175758 0.000000 28 H 5.178910 2.514500 0.000000 29 H 6.978273 4.923801 2.567982 0.000000 30 H 6.808521 6.071787 4.626818 3.052786 0.000000 31 O 9.182070 7.390977 5.047369 2.485538 3.406894 32 H 9.412169 8.679974 6.947360 4.741506 2.667358 33 H 11.580380 10.632907 8.653554 6.196778 4.805864 34 H 13.688485 12.437214 10.235624 7.673721 6.953881 35 H 15.303599 13.656270 11.264566 8.736113 8.788363 36 H 15.561671 13.360884 10.861515 8.600101 9.652134 37 H 15.960499 13.958998 11.464553 9.119552 9.937125 38 H 14.941792 12.734708 10.222965 8.047190 9.358468 31 32 33 34 35 31 O 0.000000 32 H 3.406894 0.000000 33 H 4.102662 2.228249 0.000000 34 H 5.246085 4.544034 2.378413 0.000000 35 H 6.268269 6.703670 4.737103 2.514500 0.000000 36 H 6.474515 8.246576 6.821235 5.178910 3.175758 37 H 6.868763 8.314283 6.686261 4.790097 2.491857 38 H 6.054650 8.178308 6.953588 5.540505 3.736512 36 37 38 36 H 0.000000 37 H 1.779963 0.000000 38 H 1.779963 1.779962 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.856632 -1.989802 0.000000 2 6 0 -5.727929 -0.942124 0.000000 3 6 0 -6.045171 0.446601 0.000000 4 6 0 -5.001121 1.415703 0.000000 5 6 0 -3.639828 0.996080 0.000000 6 6 0 -3.322586 -0.392645 0.000000 7 6 0 -4.366637 -1.361747 0.000000 8 1 0 -4.123889 -2.424373 0.000000 9 1 0 -2.280952 -0.713733 0.000000 10 6 0 -2.511125 2.043758 0.000000 11 6 0 -1.212253 1.881236 0.000000 12 6 0 -0.376489 0.587754 0.000000 13 6 0 1.161582 0.664805 0.000000 14 6 0 1.871982 -0.434655 0.000000 15 6 0 3.410053 -0.357603 0.000000 16 6 0 4.183135 -1.554075 0.000000 17 6 0 5.605851 -1.482802 0.000000 18 6 0 6.255485 -0.215058 0.000000 19 6 0 5.482403 0.981414 0.000000 20 6 0 4.059687 0.910141 0.000000 21 1 0 3.468140 1.825658 0.000000 22 1 0 5.979490 1.951468 0.000000 23 6 0 7.793556 -0.138006 0.000000 24 1 0 8.111905 0.769040 0.513831 25 1 0 8.200963 -1.008694 0.513831 26 1 0 8.156434 -0.119827 -1.027662 27 1 0 6.197399 -2.398319 0.000000 28 1 0 3.686048 -2.524129 0.000000 29 1 0 1.374894 -1.404709 0.000000 30 1 0 1.658669 1.634859 0.000000 31 8 0 -0.957944 -0.546942 0.000000 32 1 0 -0.715166 2.851290 0.000000 33 1 0 -2.934707 3.048088 0.000000 34 1 0 -5.243868 2.478329 0.000000 35 1 0 -7.086806 0.767688 0.000000 36 1 0 -7.122928 -2.236982 1.027662 37 1 0 -7.728391 -1.584693 -0.513831 38 1 0 -6.517464 -2.889271 -0.513831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3144343 0.0928676 0.0868345 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1271.9471167517 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.15D-06 NBF= 648 NBsUse= 643 1.00D-06 EigRej= 8.32D-07 NBFU= 643 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.230471496 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0056 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11191 -10.28584 -10.20770 -10.20552 -10.20211 Alpha occ. eigenvalues -- -10.19931 -10.19735 -10.19711 -10.19445 -10.19305 Alpha occ. eigenvalues -- -10.18823 -10.18458 -10.18404 -10.18256 -10.17999 Alpha occ. eigenvalues -- -10.17849 -10.17181 -10.16301 -10.16150 -10.13556 Alpha occ. eigenvalues -- -1.03342 -0.86627 -0.84111 -0.81811 -0.80333 Alpha occ. eigenvalues -- -0.77038 -0.75579 -0.75310 -0.72779 -0.70109 Alpha occ. eigenvalues -- -0.68221 -0.64966 -0.62684 -0.60748 -0.59771 Alpha occ. eigenvalues -- -0.58296 -0.56126 -0.53395 -0.51847 -0.50505 Alpha occ. eigenvalues -- -0.49680 -0.47572 -0.46689 -0.45347 -0.44329 Alpha occ. eigenvalues -- -0.44143 -0.43692 -0.43507 -0.42881 -0.42266 Alpha occ. eigenvalues -- -0.41804 -0.40669 -0.39968 -0.39376 -0.38585 Alpha occ. eigenvalues -- -0.37967 -0.37492 -0.36506 -0.35806 -0.35373 Alpha occ. eigenvalues -- -0.35088 -0.33645 -0.32387 -0.31033 -0.29998 Alpha occ. eigenvalues -- -0.26699 -0.24482 -0.23849 -0.23156 -0.22677 Alpha virt. eigenvalues -- -0.09709 -0.04292 -0.03437 -0.01027 -0.00775 Alpha virt. eigenvalues -- -0.00354 0.00246 0.01127 0.01490 0.01698 Alpha virt. eigenvalues -- 0.02766 0.02887 0.03098 0.04074 0.04419 Alpha virt. eigenvalues -- 0.04571 0.04787 0.04820 0.05532 0.05571 Alpha virt. eigenvalues -- 0.05964 0.06423 0.06788 0.06967 0.07235 Alpha virt. eigenvalues -- 0.08081 0.08334 0.08471 0.08922 0.09053 Alpha virt. eigenvalues -- 0.09582 0.10542 0.10901 0.11007 0.11236 Alpha virt. eigenvalues -- 0.11779 0.12031 0.12165 0.12880 0.13236 Alpha virt. eigenvalues -- 0.13326 0.13794 0.14007 0.14323 0.14539 Alpha virt. eigenvalues -- 0.14625 0.15117 0.15391 0.16070 0.16323 Alpha virt. eigenvalues -- 0.16467 0.16860 0.16983 0.17356 0.17558 Alpha virt. eigenvalues -- 0.17896 0.18080 0.18241 0.18510 0.18650 Alpha virt. eigenvalues -- 0.18965 0.19109 0.19632 0.20006 0.20142 Alpha virt. eigenvalues -- 0.20588 0.20924 0.21021 0.21180 0.21648 Alpha virt. eigenvalues -- 0.21853 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-0.039951 13 C 0.000092 0.000021 0.001389 0.005377 -0.001469 0.323281 14 C 0.000275 0.000121 0.001628 -0.008701 0.389078 -0.040224 15 C 0.000058 -0.000340 0.019653 -0.069009 -0.073265 -0.027532 16 C 0.021553 0.003092 0.015969 0.419922 -0.011764 -0.008722 17 C 0.003195 -0.017590 0.352043 -0.046443 0.006519 0.003987 18 C -0.071733 0.011834 -0.066463 0.021435 -0.000800 -0.000954 19 C -0.010540 -0.026042 0.020831 -0.004359 -0.001331 0.029867 20 C 0.002476 0.007431 -0.010495 0.005875 0.007629 0.019041 21 H 0.000021 0.000010 0.000095 -0.000439 -0.000290 0.002884 22 H -0.000082 0.000756 -0.000354 0.000083 0.000016 0.000062 23 C 0.421111 0.376154 -0.003607 0.002143 -0.000034 0.000285 24 H -0.025506 -0.030185 -0.000061 0.000019 0.000000 0.000001 25 H 0.561361 -0.029767 0.003658 -0.000039 0.000000 0.000000 26 H -0.029767 0.560285 0.000757 0.000008 0.000000 0.000000 27 H 0.003658 0.000757 0.576436 -0.004808 -0.000018 0.000001 28 H -0.000039 0.000008 -0.004808 0.568440 0.005392 0.000103 29 H 0.000000 0.000000 -0.000018 0.005392 0.522888 0.008198 30 H 0.000000 0.000000 0.000001 0.000103 0.008198 0.619894 31 O -0.000000 0.000000 0.000001 -0.000152 0.002373 0.007900 32 H 0.000000 0.000000 -0.000000 0.000000 0.000011 0.002084 33 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000002 34 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 31 32 33 34 35 36 1 C -0.005399 -0.000079 0.000228 0.001938 0.001217 0.377393 2 C -0.020450 -0.001450 0.002308 0.015191 -0.070959 0.002808 3 C -0.011633 0.001099 0.012776 -0.015393 0.379763 -0.021657 4 C -0.005311 0.002933 0.030706 0.390697 -0.014023 -0.001810 5 C 0.047099 -0.021477 -0.060670 -0.069747 0.030529 0.002674 6 C -0.296964 -0.014008 -0.018169 -0.005809 -0.010718 0.004157 7 C -0.044145 -0.000827 -0.008741 -0.002674 0.019624 -0.009920 8 H 0.000039 -0.000001 0.000025 0.000104 -0.000402 0.000781 9 H -0.150033 -0.001103 0.000992 -0.000455 0.000129 0.000014 10 C 0.001879 -0.052391 0.368397 -0.000588 -0.005238 0.000147 11 C -0.126326 0.373886 -0.026443 0.005038 -0.000712 -0.000022 12 C 0.401339 -0.041561 0.019367 0.001482 -0.000134 0.000031 13 C -0.090372 0.047272 -0.001752 0.000525 -0.000035 0.000001 14 C -0.039475 0.009782 -0.000748 -0.000029 0.000001 0.000003 15 C 0.067071 0.000102 0.000179 0.000003 -0.000000 0.000000 16 C 0.018550 -0.000225 -0.000003 -0.000000 0.000000 0.000000 17 C 0.001501 -0.000047 0.000000 -0.000000 0.000000 0.000000 18 C 0.000887 0.000059 0.000000 -0.000000 -0.000000 0.000000 19 C 0.004545 -0.000909 0.000018 -0.000000 0.000000 0.000000 20 C -0.000101 0.000557 0.000046 -0.000004 0.000000 0.000000 21 H -0.000031 -0.000127 0.000001 0.000000 0.000000 -0.000000 22 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 C 0.000065 -0.000000 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 26 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 27 H 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 28 H -0.000152 0.000000 0.000000 0.000000 -0.000000 -0.000000 29 H 0.002373 0.000011 0.000000 -0.000000 -0.000000 0.000000 30 H 0.007900 0.002084 -0.000002 -0.000000 0.000000 0.000000 31 O 8.677413 0.009265 -0.002961 0.000366 -0.000039 -0.000005 32 H 0.009265 0.619328 -0.019955 -0.000046 -0.000001 -0.000000 33 H -0.002961 -0.019955 0.604667 0.007132 -0.000008 0.000000 34 H 0.000366 -0.000046 0.007132 0.590888 -0.005253 0.000009 35 H -0.000039 -0.000001 -0.000008 -0.005253 0.586650 0.000787 36 H -0.000005 -0.000000 0.000000 0.000009 0.000787 0.567533 37 H -0.000007 -0.000000 0.000000 -0.000046 0.003750 -0.030918 38 H 0.000031 -0.000000 0.000000 0.000022 -0.000097 -0.030573 37 38 1 C 0.424518 0.422519 2 C -0.079069 -0.078099 3 C 0.012584 -0.013784 4 C 0.015338 -0.001186 5 C 0.001200 0.004576 6 C -0.000472 0.016918 7 C -0.008569 0.015617 8 H -0.000135 0.004114 9 H 0.000027 -0.000118 10 C -0.000097 0.000549 11 C -0.000057 -0.000034 12 C 0.000011 0.000033 13 C -0.000002 0.000013 14 C 0.000001 0.000012 15 C 0.000000 0.000000 16 C 0.000000 0.000000 17 C 0.000000 0.000000 18 C 0.000000 0.000000 19 C 0.000000 0.000000 20 C 0.000000 0.000000 21 H 0.000000 0.000000 22 H -0.000000 0.000000 23 C 0.000000 0.000000 24 H 0.000000 0.000000 25 H -0.000000 0.000000 26 H -0.000000 -0.000000 27 H 0.000000 -0.000000 28 H -0.000000 0.000000 29 H 0.000000 0.000000 30 H 0.000000 -0.000000 31 O -0.000007 0.000031 32 H -0.000000 -0.000000 33 H 0.000000 0.000000 34 H -0.000046 0.000022 35 H 0.003750 -0.000097 36 H -0.030918 -0.030573 37 H 0.570754 -0.026659 38 H -0.026659 0.564192 Mulliken charges: 1 1 C -0.447822 2 C 0.673567 3 C -0.437369 4 C -0.206897 5 C 1.324390 6 C -0.843208 7 C -0.197808 8 H 0.082088 9 H 0.260741 10 C -0.581673 11 C -0.664290 12 C 0.526013 13 C -0.080174 14 C -0.109374 15 C 0.799404 16 C -0.019354 17 C -0.529817 18 C 0.723177 19 C -0.672340 20 C -0.426390 21 H 0.085801 22 H 0.092398 23 C -0.436855 24 H 0.123507 25 H 0.123863 26 H 0.143455 27 H 0.093226 28 H 0.101349 29 H 0.135278 30 H 0.081405 31 O -0.446920 32 H 0.087828 33 H 0.092609 34 H 0.086652 35 H 0.085169 36 H 0.138567 37 H 0.117848 38 H 0.121954 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069454 2 C 0.673567 3 C -0.352200 4 C -0.120245 5 C 1.324390 6 C -0.582467 7 C -0.115719 10 C -0.489063 11 C -0.576462 12 C 0.526013 13 C 0.001231 14 C 0.025904 15 C 0.799404 16 C 0.081995 17 C -0.436591 18 C 0.723177 19 C -0.579942 20 C -0.340589 23 C -0.046030 31 O -0.446920 Electronic spatial extent (au): = 11777.6550 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2499 Y= 1.3432 Z= 0.0009 Tot= 3.5165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.6944 YY= -106.3183 ZZ= -127.5126 XY= -1.6979 XZ= -0.3412 YZ= -0.0248 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.8140 YY= 3.1902 ZZ= -18.0042 XY= -1.6979 XZ= -0.3412 YZ= -0.0248 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 91.5489 YYY= 3.3643 ZZZ= -0.0185 XYY= 3.9778 XXY= -7.4208 XXZ= -0.3496 XZZ= 1.1422 YZZ= -4.0853 YYZ= 0.2923 XYZ= 0.4559 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13685.4057 YYYY= -1153.8489 ZZZZ= -164.7382 XXXY= -23.9444 XXXZ= -7.0942 YYYX= -36.8617 YYYZ= 2.1559 ZZZX= -10.4677 ZZZY= -1.4122 XXYY= -2548.5646 XXZZ= -2748.9562 YYZZ= -255.3624 XXYZ= -4.8145 YYXZ= 5.8466 ZZXY= 20.4540 N-N= 1.271947116752D+03 E-N=-4.425562891666D+03 KE= 8.057105954523D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001266595 -0.002156862 0.022793097 2 6 -0.003546686 -0.001039527 0.000096252 3 6 -0.019036786 0.000252420 0.021838270 4 6 -0.014013870 0.000463355 -0.017299365 5 6 -0.006887831 0.000066114 0.020705743 6 6 0.035135266 0.000409541 -0.057739361 7 6 0.033770059 0.000310637 0.017579493 8 1 0.003538145 -0.000340580 0.001912900 9 1 0.027830355 -0.000138666 -0.023383726 10 6 0.035767106 -0.000150575 -0.091187133 11 6 -0.054644321 0.000028561 0.037868091 12 6 0.002899473 -0.000048770 -0.023369492 13 6 0.059167931 -0.000012743 -0.023697086 14 6 -0.052043044 0.000149857 0.030343746 15 6 0.007393855 -0.000072711 -0.017961364 16 6 0.003413501 -0.000461478 0.025325168 17 6 0.028868090 -0.000228147 0.000335992 18 6 -0.000236106 0.001116104 -0.003280325 19 6 -0.001472590 -0.000261286 -0.030612085 20 6 -0.029612866 -0.000443680 0.006286881 21 1 -0.008251475 0.000108613 0.002215145 22 1 -0.001726895 0.000304928 -0.004276750 23 6 0.014709211 0.001919860 -0.017519881 24 1 -0.002393916 -0.000961651 0.001958362 25 1 -0.001454278 -0.001004338 0.002695458 26 1 -0.002249845 -0.000560744 0.002733199 27 1 0.004544333 0.000315746 0.001037821 28 1 0.002223683 0.000105498 0.004130543 29 1 -0.001096675 -0.000004579 0.004669130 30 1 0.005989422 0.000009465 -0.010067730 31 8 -0.040981189 0.000041672 0.115701984 32 1 -0.016409368 0.000018928 0.004425745 33 1 -0.004049487 0.000009929 0.005695522 34 1 -0.002719697 -0.000116489 -0.002273511 35 1 -0.003834498 -0.000314530 0.002244959 36 1 0.000008680 0.000712105 -0.003615020 37 1 -0.000287859 0.000943893 -0.003489404 38 1 0.000423575 0.001030131 -0.002821267 ------------------------------------------------------------------- Cartesian Forces: Max 0.115701984 RMS 0.021363774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.290426730 RMS 0.042854785 Search for a local minimum. Step number 1 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.01143 0.01143 0.01309 Eigenvalues --- 0.01309 0.01640 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 0.01889 0.03293 Eigenvalues --- 0.03293 0.07243 0.07243 0.07243 0.07243 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 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22978 Eigenvalues --- 0.22978 0.24000 0.24000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 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 0.34813 0.34813 0.38396 0.38396 Eigenvalues --- 0.38761 0.38761 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.64754 0.64754 0.74643 RFO step: Lambda=-4.70599413D-01 EMin= 2.36825613D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.25338385 RMS(Int)= 0.01337411 Iteration 2 RMS(Cart)= 0.27234147 RMS(Int)= 0.00659367 Iteration 3 RMS(Cart)= 0.01945723 RMS(Int)= 0.00000855 Iteration 4 RMS(Cart)= 0.00001604 RMS(Int)= 0.00000466 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01287 0.00000 -0.00630 -0.00630 2.90388 R2 2.05980 0.00188 0.00000 0.00085 0.00085 2.06065 R3 2.05980 0.00048 0.00000 0.00022 0.00022 2.06002 R4 2.05980 0.00011 0.00000 0.00005 0.00005 2.05985 R5 2.69191 -0.03784 0.00000 -0.01589 -0.01590 2.67601 R6 2.69191 -0.03585 0.00000 -0.01502 -0.01504 2.67688 R7 2.69191 -0.03440 0.00000 -0.01436 -0.01436 2.67755 R8 2.05980 -0.00444 0.00000 -0.00201 -0.00201 2.05779 R9 2.69192 -0.00903 0.00000 -0.00367 -0.00365 2.68826 R10 2.05980 -0.00349 0.00000 -0.00158 -0.00158 2.05822 R11 2.69191 -0.02282 0.00000 -0.00937 -0.00936 2.68256 R12 2.91018 0.02345 0.00000 0.01148 0.01148 2.92166 R13 2.69192 -0.02214 0.00000 -0.00918 -0.00918 2.68273 R14 2.05980 -0.03579 0.00000 -0.01618 -0.01618 2.04362 R15 2.05980 -0.00402 0.00000 -0.00182 -0.00182 2.05798 R16 2.47365 0.13389 0.00000 0.04430 0.04430 2.51795 R17 2.05980 -0.00186 0.00000 -0.00084 -0.00084 2.05896 R18 2.91018 0.00055 0.00000 0.00027 0.00027 2.91045 R19 2.05980 -0.00145 0.00000 -0.00066 -0.00066 2.05914 R20 2.91018 -0.03624 0.00000 -0.01774 -0.01774 2.89244 R21 2.40940 -0.09471 0.00000 -0.02879 -0.02879 2.38061 R22 2.47365 0.03739 0.00000 0.01237 0.01237 2.48602 R23 2.05980 -0.00741 0.00000 -0.00335 -0.00335 2.05645 R24 2.91018 -0.02947 0.00000 -0.01443 -0.01443 2.89575 R25 2.05980 -0.00401 0.00000 -0.00181 -0.00181 2.05799 R26 2.69192 -0.02468 0.00000 -0.01026 -0.01026 2.68166 R27 2.69191 -0.02052 0.00000 -0.00851 -0.00851 2.68340 R28 2.69191 -0.02936 0.00000 -0.01224 -0.01223 2.67968 R29 2.05980 -0.00464 0.00000 -0.00210 -0.00210 2.05770 R30 2.69191 -0.02806 0.00000 -0.01172 -0.01172 2.68020 R31 2.05980 -0.00466 0.00000 -0.00210 -0.00210 2.05770 R32 2.69191 -0.02504 0.00000 -0.01045 -0.01045 2.68146 R33 2.91018 -0.01330 0.00000 -0.00651 -0.00651 2.90367 R34 2.69192 -0.03139 0.00000 -0.01306 -0.01306 2.67885 R35 2.05980 -0.00461 0.00000 -0.00208 -0.00208 2.05772 R36 2.05980 -0.00774 0.00000 -0.00350 -0.00350 2.05630 R37 2.05980 0.00009 0.00000 0.00004 0.00004 2.05984 R38 2.05980 0.00002 0.00000 0.00001 0.00001 2.05981 R39 2.05980 0.00171 0.00000 0.00077 0.00077 2.06057 A1 1.91063 0.00299 0.00000 0.00173 0.00173 1.91236 A2 1.91063 0.00400 0.00000 0.00237 0.00236 1.91300 A3 1.91063 0.00295 0.00000 0.00174 0.00174 1.91237 A4 1.91063 -0.00368 0.00000 -0.00217 -0.00217 1.90846 A5 1.91063 -0.00341 0.00000 -0.00203 -0.00203 1.90860 A6 1.91063 -0.00286 0.00000 -0.00163 -0.00163 1.90900 A7 2.09440 0.00668 0.00000 0.00368 0.00369 2.09809 A8 2.09439 0.00976 0.00000 0.00526 0.00528 2.09967 A9 2.09440 -0.01644 0.00000 -0.00894 -0.00897 2.08543 A10 2.09440 0.00243 0.00000 0.00086 0.00085 2.09524 A11 2.09439 -0.00119 0.00000 -0.00041 -0.00041 2.09399 A12 2.09440 -0.00124 0.00000 -0.00045 -0.00044 2.09396 A13 2.09440 0.02871 0.00000 0.01524 0.01525 2.10965 A14 2.09440 -0.01498 0.00000 -0.00799 -0.00799 2.08640 A15 2.09439 -0.01373 0.00000 -0.00725 -0.00726 2.08714 A16 2.09439 -0.04313 0.00000 -0.02207 -0.02205 2.07235 A17 2.09440 -0.11763 0.00000 -0.06044 -0.06045 2.03395 A18 2.09440 0.16076 0.00000 0.08251 0.08250 2.17689 A19 2.09439 0.01430 0.00000 0.00765 0.00767 2.10206 A20 2.09440 -0.00062 0.00000 0.00000 -0.00001 2.09439 A21 2.09440 -0.01367 0.00000 -0.00766 -0.00766 2.08673 A22 2.09440 0.01412 0.00000 0.00726 0.00725 2.10165 A23 2.09440 -0.00718 0.00000 -0.00370 -0.00369 2.09070 A24 2.09439 -0.00695 0.00000 -0.00356 -0.00356 2.09084 A25 2.26893 0.29043 0.00000 0.15560 0.15560 2.42453 A26 1.91986 -0.13827 0.00000 -0.07373 -0.07373 1.84613 A27 2.09440 -0.15215 0.00000 -0.08187 -0.08187 2.01252 A28 2.26893 0.25743 0.00000 0.13792 0.13792 2.40685 A29 1.91986 -0.11127 0.00000 -0.05873 -0.05873 1.86114 A30 2.09440 -0.14615 0.00000 -0.07919 -0.07919 2.01520 A31 2.09440 -0.07486 0.00000 -0.03844 -0.03844 2.05596 A32 2.09440 0.13149 0.00000 0.06752 0.06752 2.16191 A33 2.09440 -0.05664 0.00000 -0.02908 -0.02908 2.06531 A34 2.09439 -0.00035 0.00000 -0.00019 -0.00019 2.09421 A35 2.09440 -0.00917 0.00000 -0.00539 -0.00539 2.08901 A36 2.09440 0.00952 0.00000 0.00558 0.00558 2.09997 A37 2.09439 0.03278 0.00000 0.01756 0.01756 2.11196 A38 2.09440 -0.01368 0.00000 -0.00719 -0.00719 2.08720 A39 2.09440 -0.01910 0.00000 -0.01037 -0.01037 2.08403 A40 2.09440 -0.01148 0.00000 -0.00590 -0.00590 2.08849 A41 2.09440 0.02067 0.00000 0.01061 0.01061 2.10500 A42 2.09439 -0.00919 0.00000 -0.00470 -0.00471 2.08969 A43 2.09440 0.00504 0.00000 0.00266 0.00266 2.09706 A44 2.09439 -0.00322 0.00000 -0.00174 -0.00174 2.09265 A45 2.09440 -0.00183 0.00000 -0.00092 -0.00092 2.09347 A46 2.09440 0.00336 0.00000 0.00169 0.00169 2.09608 A47 2.09440 -0.00144 0.00000 -0.00070 -0.00070 2.09369 A48 2.09439 -0.00192 0.00000 -0.00098 -0.00098 2.09341 A49 2.09440 -0.00696 0.00000 -0.00370 -0.00370 2.09069 A50 2.09440 0.00359 0.00000 0.00191 0.00191 2.09630 A51 2.09439 0.00337 0.00000 0.00179 0.00179 2.09619 A52 2.09440 0.00502 0.00000 0.00261 0.00261 2.09700 A53 2.09440 -0.00268 0.00000 -0.00140 -0.00140 2.09299 A54 2.09439 -0.00235 0.00000 -0.00121 -0.00121 2.09319 A55 2.09439 0.00272 0.00000 0.00145 0.00145 2.09584 A56 2.09440 0.00236 0.00000 0.00146 0.00146 2.09586 A57 2.09440 -0.00508 0.00000 -0.00291 -0.00291 2.09149 A58 1.91063 0.00340 0.00000 0.00200 0.00200 1.91263 A59 1.91063 0.00337 0.00000 0.00199 0.00199 1.91262 A60 1.91063 0.00303 0.00000 0.00176 0.00176 1.91239 A61 1.91063 -0.00289 0.00000 -0.00166 -0.00166 1.90897 A62 1.91063 -0.00347 0.00000 -0.00206 -0.00206 1.90858 A63 1.91063 -0.00344 0.00000 -0.00204 -0.00204 1.90859 D1 -1.57080 0.00006 0.00000 0.00005 0.00005 -1.57074 D2 1.57080 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D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 -0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 D41 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 D42 3.14159 -0.00004 0.00000 -0.00003 -0.00003 3.14156 D43 3.14159 -0.00001 0.00000 -0.00001 -0.00001 3.14159 D44 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 D45 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 D46 3.14159 0.00001 0.00000 0.00001 0.00001 -3.14159 D47 3.14159 -0.00003 0.00000 -0.00002 -0.00002 3.14157 D48 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 D49 -0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 D50 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D51 3.14159 -0.00002 0.00000 -0.00001 -0.00001 3.14158 D52 0.00000 0.00005 0.00000 0.00004 0.00004 0.00004 D53 -0.00000 -0.00004 0.00000 -0.00003 -0.00003 -0.00003 D54 3.14159 0.00003 0.00000 0.00002 0.00002 -3.14157 D55 3.14159 0.00010 0.00000 0.00008 0.00008 -3.14152 D56 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 D57 -0.00000 0.00003 0.00000 0.00002 0.00002 0.00002 D58 3.14159 -0.00008 0.00000 -0.00006 -0.00006 3.14153 D59 3.14159 -0.00010 0.00000 -0.00007 -0.00007 3.14152 D60 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 D61 0.00000 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 D62 3.14159 0.00008 0.00000 0.00006 0.00006 -3.14153 D63 0.00000 -0.00007 0.00000 -0.00005 -0.00005 -0.00005 D64 3.14159 -0.00007 0.00000 -0.00006 -0.00006 3.14154 D65 3.14159 0.00005 0.00000 0.00004 0.00004 -3.14156 D66 -0.00000 0.00004 0.00000 0.00003 0.00003 0.00003 D67 0.00000 0.00010 0.00000 0.00007 0.00007 0.00007 D68 3.14159 0.00042 0.00000 0.00032 0.00032 -3.14128 D69 3.14159 0.00011 0.00000 0.00008 0.00008 -3.14151 D70 -0.00000 0.00043 0.00000 0.00032 0.00032 0.00032 D71 0.00000 -0.00009 0.00000 -0.00007 -0.00007 -0.00007 D72 3.14159 -0.00010 0.00000 -0.00008 -0.00008 3.14152 D73 3.14159 -0.00041 0.00000 -0.00032 -0.00032 3.14128 D74 0.00000 -0.00042 0.00000 -0.00032 -0.00032 -0.00032 D75 -2.61799 -0.00045 0.00000 -0.00032 -0.00032 -2.61831 D76 -0.52360 0.00016 0.00000 0.00009 0.00009 -0.52350 D77 1.57080 -0.00014 0.00000 -0.00011 -0.00011 1.57069 D78 0.52360 -0.00013 0.00000 -0.00007 -0.00007 0.52352 D79 2.61799 0.00048 0.00000 0.00034 0.00034 2.61833 D80 -1.57080 0.00018 0.00000 0.00014 0.00014 -1.57066 D81 -0.00000 0.00006 0.00000 0.00005 0.00005 0.00005 D82 3.14159 -0.00005 0.00000 -0.00004 -0.00004 3.14155 D83 3.14159 0.00007 0.00000 0.00005 0.00005 -3.14154 D84 0.00000 -0.00004 0.00000 -0.00003 -0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.290427 0.000450 NO RMS Force 0.042855 0.000300 NO Maximum Displacement 1.972153 0.001800 NO RMS Displacement 0.517690 0.001200 NO Predicted change in Energy=-1.630858D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918799 -0.000004 -0.181969 2 6 0 0.522152 -0.000278 1.302624 3 6 0 1.520497 -0.000185 2.306917 4 6 0 1.150870 -0.000051 3.674754 5 6 0 -0.218273 -0.000065 4.060945 6 6 0 -1.213049 -0.000200 3.048258 7 6 0 -0.843900 -0.000328 1.677451 8 1 0 -1.615738 -0.000488 0.909161 9 1 0 -2.260094 -0.000289 3.318830 10 6 0 -0.507568 0.000002 5.579713 11 6 0 -1.555675 0.000028 6.402440 12 6 0 -3.092127 0.000017 6.295887 13 6 0 -3.897895 0.000062 7.597237 14 6 0 -5.212809 0.000064 7.556474 15 6 0 -6.042495 0.000080 8.844792 16 6 0 -7.459466 0.000097 8.767557 17 6 0 -8.237425 0.000204 9.953127 18 6 0 -7.601687 0.000235 11.220964 19 6 0 -6.184872 0.000246 11.299111 20 6 0 -5.406448 0.000141 10.114371 21 1 0 -4.320299 0.000188 10.180293 22 1 0 -5.694547 0.000341 12.271366 23 6 0 -8.444391 -0.000071 12.505819 24 1 0 -7.901083 0.513173 13.299257 25 1 0 -9.388608 0.513119 12.323605 26 1 0 -8.644581 -1.027550 12.811109 27 1 0 -9.324493 0.000269 9.890204 28 1 0 -7.950088 0.000109 7.795461 29 1 0 -5.720929 0.000036 6.593239 30 1 0 -3.377906 0.000089 8.553192 31 8 0 -3.720129 -0.000005 5.203817 32 1 0 -1.156395 0.000079 7.416303 33 1 0 0.467002 0.000054 6.066894 34 1 0 1.925532 -0.000015 4.440378 35 1 0 2.573050 -0.000223 2.027776 36 1 0 1.012908 1.027517 -0.534707 37 1 0 1.872573 -0.513147 -0.305869 38 1 0 0.153637 -0.513252 -0.764429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536666 0.000000 3 C 2.560584 1.416086 0.000000 4 C 3.863699 2.454036 1.416900 0.000000 5 C 4.392636 2.855971 2.469806 1.422567 0.000000 6 C 3.870290 2.461333 2.832289 2.445529 1.419547 7 C 2.562138 1.416543 2.446753 2.822822 2.464234 8 H 2.759429 2.173796 3.433613 3.911857 3.447702 9 H 4.728737 3.435983 3.913673 3.429483 2.172502 10 C 5.935613 4.399297 3.850227 2.525724 1.546075 11 C 7.034022 5.506859 5.122124 3.842610 2.696524 12 C 7.619065 6.164065 6.098212 4.987320 3.640605 13 C 9.149676 7.691487 7.572744 6.393426 5.103427 14 C 9.873202 8.485307 8.537873 7.454137 6.096238 15 C 11.399212 9.998945 9.997133 8.858544 7.537026 16 C 12.259255 10.928470 11.062532 10.003726 8.636381 17 C 13.658573 12.311028 12.396838 11.294160 9.951111 18 C 14.234661 12.820696 12.754391 11.556493 10.284973 19 C 13.501013 12.038021 11.841971 10.580356 9.380370 20 C 12.084013 10.620508 10.437381 9.190597 7.972523 21 H 11.611400 10.112485 9.803314 8.500337 7.367023 22 H 14.100421 12.607960 12.302321 10.989152 9.869173 23 C 15.768617 14.349581 14.258913 13.040580 11.789186 24 H 16.118223 14.667438 14.486589 13.222416 12.026445 25 H 16.214047 14.830670 14.819113 13.643553 12.354349 26 H 16.165833 14.748882 14.653408 13.434269 12.191134 27 H 14.365712 13.065334 13.233293 12.180518 10.812191 28 H 11.928812 10.674071 10.946055 9.990379 8.586476 29 H 9.486276 8.183317 8.414916 7.465867 6.057370 30 H 9.734717 8.232933 7.937903 6.656498 5.492136 31 O 7.108188 5.763355 5.988004 5.105356 3.683633 32 H 7.876559 6.339921 5.768153 4.395755 3.484035 33 H 6.265174 4.764590 3.904777 2.487973 2.119772 34 H 4.730708 3.437292 2.171568 1.089165 2.177124 35 H 2.760347 2.175322 1.088938 2.176036 3.453297 36 H 1.090449 2.161709 3.064089 4.335262 4.867417 37 H 1.090116 2.161925 2.685840 4.077927 4.868671 38 H 1.090026 2.161401 3.400693 4.578668 4.866818 6 7 8 9 10 6 C 0.000000 7 C 1.419641 0.000000 8 H 2.176670 1.089038 0.000000 9 H 1.081440 2.167886 2.494333 0.000000 10 C 2.627921 3.916729 4.800218 2.860583 0.000000 11 C 3.371636 4.778299 5.493608 3.163046 1.332444 12 C 3.752070 5.136582 5.585387 3.091141 2.681949 13 C 5.282197 6.661137 7.066724 4.581174 3.945214 14 C 6.026782 7.324635 7.558154 5.164897 5.103614 15 C 7.544757 8.854161 9.086826 6.696478 6.426209 16 C 8.469245 9.697181 9.793035 7.531408 7.647956 17 C 9.849826 11.097343 11.208927 8.929860 8.881297 18 C 10.373419 11.693858 11.923291 9.538152 9.063677 19 C 9.633047 11.004650 11.350244 8.893187 8.058740 20 C 8.216724 9.591583 9.955168 7.488586 6.675489 21 H 7.779520 9.186058 9.657563 7.164086 5.975136 22 H 10.254245 11.651601 12.072132 9.588710 8.466579 23 C 11.905367 13.229550 13.457821 11.074579 10.533950 24 H 12.250564 13.606391 13.902657 11.475771 10.701344 25 H 12.374785 13.660756 13.819219 11.496316 11.163164 26 H 12.312448 13.633200 13.860586 11.485657 10.934346 27 H 10.611679 11.805497 11.835709 9.648248 9.814198 28 H 8.241580 9.376991 9.356555 7.239908 7.765349 29 H 5.734795 6.924621 7.011514 4.764361 5.310967 30 H 5.915311 7.327823 7.844517 5.352388 4.132846 31 O 3.306340 4.550599 4.782523 2.384299 3.234477 32 H 4.368413 5.747354 6.523335 4.243518 1.947830 33 H 3.454668 4.581012 5.562375 3.871551 1.089556 34 H 3.433466 3.911970 5.001008 4.333282 2.686645 35 H 3.921215 3.434861 4.335579 5.002609 4.701751 36 H 4.341512 3.065590 3.170383 5.159328 6.383867 37 H 4.586322 3.402318 3.729267 5.520906 6.369338 38 H 4.082602 2.687183 2.488880 4.770978 6.399122 11 12 13 14 15 11 C 0.000000 12 C 1.540143 0.000000 13 C 2.629360 1.530611 0.000000 14 C 3.834896 2.467057 1.315546 0.000000 15 C 5.108487 3.898921 2.481070 1.532365 0.000000 16 C 6.359916 5.018247 3.748925 2.552291 1.419074 17 C 7.566582 6.312645 4.937787 3.859047 2.458886 18 C 7.731264 6.677762 5.181648 4.374382 2.842054 19 C 6.738461 5.881949 4.351338 3.866812 2.458445 20 C 5.348540 4.465075 2.934570 2.565215 1.419995 21 H 4.681380 4.073943 2.617366 2.771462 2.179340 22 H 7.181542 6.517586 5.007538 4.739438 3.444194 23 C 9.203566 8.198169 6.690651 5.910933 4.378609 24 H 9.385819 8.510967 6.985831 6.361576 4.853851 25 H 9.832512 8.731685 7.262900 6.358148 4.854051 26 H 9.611428 8.621702 7.125411 6.359578 4.853714 27 H 8.515810 7.194545 5.891151 4.727815 3.444472 28 H 6.544389 5.084143 4.057039 2.747692 2.177156 29 H 4.169622 2.645566 2.081218 1.089040 2.274401 30 H 2.818911 2.275323 1.088227 2.088137 2.680498 31 O 2.474179 1.259764 2.400012 2.786233 4.318575 32 H 1.089652 2.236602 2.747463 4.058835 5.090634 33 H 2.050320 3.566488 4.625394 5.871891 7.077448 34 H 3.996059 5.349750 6.624051 7.788837 9.104303 35 H 6.015318 7.093025 8.537682 9.549141 10.986324 36 H 7.468424 8.035178 9.555111 10.260722 11.781738 37 H 7.551003 8.276157 9.799018 10.596342 12.109761 38 H 7.385745 7.787587 9.305690 9.914620 11.445205 16 17 18 19 20 16 C 0.000000 17 C 1.418025 0.000000 18 C 2.457525 1.418299 0.000000 19 C 2.834317 2.454515 1.418969 0.000000 20 C 2.455359 2.835565 2.458378 1.417587 0.000000 21 H 3.442411 3.923708 3.442456 2.174486 1.088148 22 H 3.923215 3.440997 2.177276 1.088898 2.176150 23 C 3.865834 2.561068 1.536555 2.561556 3.866280 24 H 4.581984 3.401889 2.161492 2.684968 4.077978 25 H 4.078021 2.684673 2.161470 3.402432 4.582734 26 H 4.337149 3.064329 2.161604 3.064746 4.337517 27 H 2.176846 1.088887 2.176920 3.441255 3.924452 28 H 1.088890 2.176714 3.443175 3.923207 3.442012 29 H 2.783913 4.197809 4.995307 4.728687 3.535148 30 H 4.087186 5.057148 4.995732 3.926720 2.559739 31 O 5.165548 6.554534 7.160486 6.574768 5.192034 32 H 6.446285 7.521732 7.484466 6.353092 5.034135 33 H 8.373916 9.532568 9.574350 8.463068 7.132985 34 H 10.334538 11.561838 11.693770 10.621718 9.271037 35 H 12.086191 13.404385 13.712767 12.753778 11.360695 36 H 12.624137 14.022079 14.610351 13.888937 12.476638 37 H 13.026029 14.412584 14.929603 14.137240 12.721203 38 H 12.209899 13.621291 14.284900 13.637060 12.228099 21 22 23 24 25 21 H 0.000000 22 H 2.502227 0.000000 23 C 4.734575 2.759821 0.000000 24 H 4.776306 2.487641 1.090022 0.000000 25 H 5.526720 3.729846 1.090005 1.778940 0.000000 26 H 5.164964 3.170266 1.090409 1.779018 1.779015 27 H 5.012595 4.341248 2.759714 3.729720 2.487683 28 H 4.343132 5.012104 4.736223 5.527875 4.778766 29 H 3.850808 5.678188 6.509673 7.070153 6.822918 30 H 1.880309 4.380827 6.425926 6.576285 7.113912 31 O 5.012536 7.338159 8.697004 9.125781 9.115170 32 H 4.201181 6.645784 8.889209 8.964553 9.597611 33 H 6.311759 8.744149 10.994211 11.072272 11.685149 34 H 8.482749 10.926572 13.137223 13.240297 13.799215 35 H 10.676225 13.163748 15.204386 15.395366 15.790784 36 H 12.012898 14.492775 16.141615 16.465185 16.546671 37 H 12.189125 14.687131 16.457288 16.783240 16.952021 38 H 11.834977 14.296747 15.820522 16.239438 16.229742 26 27 28 29 30 26 H 0.000000 27 H 3.170233 0.000000 28 H 5.166733 2.505381 0.000000 29 H 6.947344 4.884224 2.532684 0.000000 30 H 6.850093 6.095038 4.634545 3.054697 0.000000 31 O 9.120141 7.305553 4.960764 2.435918 3.366813 32 H 9.286166 8.534518 6.804265 4.638147 2.495521 33 H 11.382502 10.511472 8.592750 6.210276 4.578754 34 H 13.522288 12.500546 10.429979 7.943751 6.711311 35 H 15.593938 14.260760 12.000109 9.467499 8.831473 36 H 16.601241 14.717195 12.279355 9.859406 10.145184 37 H 16.820531 15.152484 12.742828 10.272406 10.310863 38 H 16.185438 14.269543 11.798544 9.429172 9.977644 31 32 33 34 35 31 O 0.000000 32 H 3.386418 0.000000 33 H 4.275157 2.111001 0.000000 34 H 5.697045 4.284205 2.184689 0.000000 35 H 7.049208 6.553242 4.555207 2.497984 0.000000 36 H 7.509200 8.305424 6.703344 5.161412 3.171216 37 H 7.867545 8.310836 6.546076 4.774198 2.489912 38 H 7.133684 8.300848 6.857744 5.522050 3.730036 36 37 38 36 H 0.000000 37 H 1.779055 0.000000 38 H 1.779069 1.779049 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.677578 -1.223545 0.000144 2 6 0 -6.306354 -0.529939 -0.000163 3 6 0 -6.222868 0.883684 -0.000092 4 6 0 -4.956702 1.519629 0.000011 5 6 0 -3.756356 0.756172 -0.000012 6 6 0 -3.848480 -0.660383 -0.000125 7 6 0 -5.116541 -1.298664 -0.000223 8 1 0 -5.175011 -2.386131 -0.000366 9 1 0 -2.948987 -1.260737 -0.000221 10 6 0 -2.431192 1.552593 0.000021 11 6 0 -1.119311 1.319408 0.000028 12 6 0 -0.174854 0.102838 0.000019 13 6 0 1.332386 0.369295 0.000035 14 6 0 2.178261 -0.638255 0.000037 15 6 0 3.691725 -0.398317 0.000024 16 6 0 4.578417 -1.506264 0.000041 17 6 0 5.980802 -1.296230 0.000122 18 6 0 6.502427 0.022663 0.000125 19 6 0 5.616518 1.131103 0.000136 20 6 0 4.214442 0.921968 0.000057 21 1 0 3.539776 1.775720 0.000103 22 1 0 6.014664 2.144600 0.000209 23 6 0 8.021983 0.250589 -0.000210 24 1 0 8.251507 1.184433 0.513017 25 1 0 8.515367 -0.574830 0.512984 26 1 0 8.382995 0.304762 -1.027696 27 1 0 6.658315 -2.148668 0.000188 28 1 0 4.180588 -2.519877 0.000075 29 1 0 1.798698 -1.659010 0.000030 30 1 0 1.698611 1.394047 0.000041 31 8 0 -0.570585 -1.093156 0.000020 32 1 0 -0.629469 2.292751 0.000058 33 1 0 -2.717415 2.603882 0.000063 34 1 0 -4.902101 2.607425 0.000031 35 1 0 -7.132419 1.482434 -0.000123 36 1 0 -8.003272 -1.388431 1.027673 37 1 0 -8.405566 -0.594997 -0.512996 38 1 0 -7.601954 -2.182204 -0.513091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6507948 0.0823483 0.0785134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1244.8281377520 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.15D-06 NBF= 648 NBsUse= 643 1.00D-06 EigRej= 7.41D-07 NBFU= 643 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999986 0.000002 -0.000000 0.005260 Ang= 0.60 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.274089146 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005358637 -0.001844001 0.020355510 2 6 0.000115713 -0.001065710 -0.000429140 3 6 -0.020385786 0.000239683 0.012736613 4 6 -0.008994334 0.000448399 -0.016786743 5 6 -0.011523055 0.000062154 0.019381476 6 6 0.015281702 0.000429992 -0.013556982 7 6 0.012592550 0.000279200 0.022783168 8 1 0.002415728 -0.000308386 0.003018375 9 1 -0.000375033 -0.000109354 0.002517206 10 6 0.025762790 -0.000151691 -0.061856295 11 6 -0.028563075 0.000017876 0.021852817 12 6 -0.010283754 -0.000040700 -0.029524611 13 6 0.044205283 -0.000007609 -0.023419482 14 6 -0.038270117 0.000145426 0.035386221 15 6 0.006480004 -0.000074675 -0.019341890 16 6 0.004753918 -0.000456621 0.020901609 17 6 0.024086387 -0.000227293 -0.002885146 18 6 -0.001746523 0.001137811 -0.001124452 19 6 -0.003716134 -0.000268112 -0.025746848 20 6 -0.024332441 -0.000437729 0.008442010 21 1 -0.006048264 0.000108109 0.002250965 22 1 -0.001777912 0.000303581 -0.003225129 23 6 0.011489935 0.001667378 -0.017471784 24 1 -0.002018328 -0.000901287 0.002206479 25 1 -0.001169939 -0.000943027 0.002718079 26 1 -0.001844234 -0.000452203 0.002871511 27 1 0.003710374 0.000317431 0.000405020 28 1 0.002285817 0.000104775 0.003071095 29 1 -0.000198858 -0.000004191 0.003968091 30 1 0.003216692 0.000009540 -0.007744725 31 8 0.032403172 0.000009100 0.038285692 32 1 -0.014523953 0.000021492 0.005015132 33 1 -0.003970790 0.000008281 0.005011037 34 1 -0.002433625 -0.000106343 -0.002452728 35 1 -0.003562000 -0.000311049 0.001119316 36 1 0.000804109 0.000467534 -0.003192243 37 1 0.000312313 0.000954102 -0.002903645 38 1 0.001180304 0.000978118 -0.002635581 ------------------------------------------------------------------- Cartesian Forces: Max 0.061856295 RMS 0.013667131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049342534 RMS 0.010364915 Search for a local minimum. Step number 2 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.36D-02 DEPred=-1.63D-01 R= 2.67D-01 Trust test= 2.67D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.01137 0.01141 0.01298 Eigenvalues --- 0.01307 0.01674 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 0.01767 0.01774 0.01860 0.03293 Eigenvalues --- 0.03293 0.07218 0.07219 0.07222 0.07223 Eigenvalues --- 0.15958 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 0.16003 0.21893 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22965 0.22975 Eigenvalues --- 0.23903 0.23987 0.24361 0.24941 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28058 0.28462 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.34738 Eigenvalues --- 0.34797 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 0.34813 0.38320 0.38361 0.38737 Eigenvalues --- 0.38752 0.40718 0.41776 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.61722 Eigenvalues --- 0.64629 0.73469 2.10248 RFO step: Lambda=-3.30234452D-02 EMin= 2.36825611D-03 Quartic linear search produced a step of -0.25846. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.22089764 RMS(Int)= 0.00416039 Iteration 2 RMS(Cart)= 0.01197944 RMS(Int)= 0.00001979 Iteration 3 RMS(Cart)= 0.00001134 RMS(Int)= 0.00001948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90388 -0.01202 0.00163 -0.03009 -0.02846 2.87542 R2 2.06065 0.00154 -0.00022 0.00338 0.00316 2.06381 R3 2.06002 0.00015 -0.00006 0.00042 0.00036 2.06038 R4 2.05985 0.00012 -0.00001 0.00025 0.00024 2.06009 R5 2.67601 -0.01812 0.00411 -0.03900 -0.03488 2.64113 R6 2.67688 -0.01788 0.00389 -0.03809 -0.03419 2.64269 R7 2.67755 -0.02555 0.00371 -0.04964 -0.04593 2.63163 R8 2.05779 -0.00373 0.00052 -0.00815 -0.00763 2.05017 R9 2.68826 -0.02061 0.00094 -0.03476 -0.03382 2.65444 R10 2.05822 -0.00345 0.00041 -0.00737 -0.00696 2.05126 R11 2.68256 -0.01932 0.00242 -0.03662 -0.03421 2.64835 R12 2.92166 -0.04298 -0.00297 -0.08914 -0.09211 2.82955 R13 2.68273 -0.02664 0.00237 -0.04794 -0.04556 2.63717 R14 2.04362 0.00099 0.00418 -0.00812 -0.00394 2.03969 R15 2.05798 -0.00384 0.00047 -0.00824 -0.00777 2.05022 R16 2.51795 0.01189 -0.01145 0.04682 0.03536 2.55332 R17 2.05896 -0.00131 0.00022 -0.00295 -0.00273 2.05623 R18 2.91045 -0.04044 -0.00007 -0.08958 -0.08965 2.82080 R19 2.05914 -0.00066 0.00017 -0.00162 -0.00145 2.05770 R20 2.89244 -0.02599 0.00459 -0.06730 -0.06271 2.82973 R21 2.38061 -0.04934 0.00744 -0.06786 -0.06042 2.32019 R22 2.48602 0.02792 -0.00320 0.03859 0.03540 2.52142 R23 2.05645 -0.00527 0.00087 -0.01182 -0.01095 2.04550 R24 2.89575 -0.02814 0.00373 -0.07026 -0.06653 2.82922 R25 2.05799 -0.00342 0.00047 -0.00745 -0.00698 2.05101 R26 2.68166 -0.01997 0.00265 -0.03804 -0.03539 2.64627 R27 2.68340 -0.01715 0.00220 -0.03243 -0.03024 2.65316 R28 2.67968 -0.02411 0.00316 -0.04601 -0.04285 2.63683 R29 2.05770 -0.00377 0.00054 -0.00828 -0.00774 2.04997 R30 2.68020 -0.02281 0.00303 -0.04375 -0.04072 2.63948 R31 2.05770 -0.00373 0.00054 -0.00820 -0.00766 2.05004 R32 2.68146 -0.02011 0.00270 -0.03864 -0.03594 2.64552 R33 2.90367 -0.01163 0.00168 -0.02934 -0.02766 2.87601 R34 2.67885 -0.02604 0.00338 -0.04953 -0.04616 2.63269 R35 2.05772 -0.00368 0.00054 -0.00810 -0.00756 2.05016 R36 2.05630 -0.00590 0.00090 -0.01309 -0.01218 2.04412 R37 2.05984 0.00018 -0.00001 0.00035 0.00034 2.06018 R38 2.05981 0.00012 -0.00000 0.00022 0.00022 2.06003 R39 2.06057 0.00157 -0.00020 0.00338 0.00318 2.06376 A1 1.91236 0.00278 -0.00045 0.01004 0.00954 1.92190 A2 1.91300 0.00323 -0.00061 0.01271 0.01202 1.92502 A3 1.91237 0.00316 -0.00045 0.01228 0.01176 1.92413 A4 1.90846 -0.00326 0.00056 -0.01303 -0.01252 1.89594 A5 1.90860 -0.00329 0.00053 -0.01315 -0.01267 1.89593 A6 1.90900 -0.00266 0.00042 -0.00899 -0.00866 1.90034 A7 2.09809 0.00206 -0.00095 0.00680 0.00583 2.10391 A8 2.09967 0.00210 -0.00136 0.00767 0.00629 2.10596 A9 2.08543 -0.00416 0.00232 -0.01447 -0.01213 2.07330 A10 2.09524 0.00245 -0.00022 0.00753 0.00733 2.10257 A11 2.09399 -0.00105 0.00010 -0.00313 -0.00303 2.09096 A12 2.09396 -0.00140 0.00011 -0.00441 -0.00430 2.08966 A13 2.10965 -0.00104 -0.00394 0.00383 -0.00013 2.10952 A14 2.08640 0.00048 0.00207 -0.00213 -0.00006 2.08634 A15 2.08714 0.00055 0.00188 -0.00169 0.00019 2.08733 A16 2.07235 0.00120 0.00570 -0.00773 -0.00205 2.07029 A17 2.03395 0.00472 0.01562 -0.01769 -0.00205 2.03189 A18 2.17689 -0.00593 -0.02132 0.02542 0.00411 2.18100 A19 2.10206 -0.00165 -0.00198 -0.00134 -0.00333 2.09873 A20 2.09439 -0.00157 0.00000 -0.00711 -0.00711 2.08728 A21 2.08673 0.00322 0.00198 0.00845 0.01044 2.09717 A22 2.10165 0.00320 -0.00187 0.01218 0.01032 2.11196 A23 2.09070 -0.00115 0.00095 -0.00447 -0.00352 2.08718 A24 2.09084 -0.00205 0.00092 -0.00771 -0.00680 2.08404 A25 2.42453 -0.02637 -0.04022 -0.00695 -0.04716 2.37737 A26 1.84613 0.01963 0.01906 0.02808 0.04714 1.89327 A27 2.01252 0.00674 0.02116 -0.02113 0.00003 2.01255 A28 2.40685 -0.03191 -0.03565 -0.02998 -0.06563 2.34122 A29 1.86114 0.03176 0.01518 0.07542 0.09060 1.95174 A30 2.01520 0.00015 0.02047 -0.04544 -0.02497 1.99023 A31 2.05596 -0.01062 0.00993 -0.04522 -0.03528 2.02067 A32 2.16191 -0.00541 -0.01745 0.01941 0.00196 2.16387 A33 2.06531 0.01603 0.00752 0.02581 0.03332 2.09864 A34 2.09421 0.00099 0.00005 0.00267 0.00272 2.09693 A35 2.08901 -0.00720 0.00139 -0.02729 -0.02589 2.06311 A36 2.09997 0.00622 -0.00144 0.02461 0.02317 2.12314 A37 2.11196 0.02691 -0.00454 0.08264 0.07810 2.19005 A38 2.08720 -0.01137 0.00186 -0.03328 -0.03142 2.05578 A39 2.08403 -0.01554 0.00268 -0.04935 -0.04667 2.03735 A40 2.08849 -0.00853 0.00153 -0.02409 -0.02256 2.06593 A41 2.10500 0.01643 -0.00274 0.04621 0.04347 2.14847 A42 2.08969 -0.00790 0.00122 -0.02212 -0.02091 2.06878 A43 2.09706 0.00431 -0.00069 0.01271 0.01203 2.10909 A44 2.09265 -0.00283 0.00045 -0.00893 -0.00849 2.08417 A45 2.09347 -0.00148 0.00024 -0.00378 -0.00354 2.08993 A46 2.09608 0.00301 -0.00044 0.00814 0.00772 2.10380 A47 2.09369 -0.00131 0.00018 -0.00332 -0.00314 2.09055 A48 2.09341 -0.00170 0.00025 -0.00482 -0.00457 2.08884 A49 2.09069 -0.00638 0.00096 -0.01877 -0.01781 2.07289 A50 2.09630 0.00332 -0.00049 0.00973 0.00923 2.10553 A51 2.09619 0.00306 -0.00046 0.00904 0.00857 2.10476 A52 2.09700 0.00448 -0.00067 0.01279 0.01211 2.10911 A53 2.09299 -0.00238 0.00036 -0.00693 -0.00656 2.08643 A54 2.09319 -0.00210 0.00031 -0.00586 -0.00555 2.08764 A55 2.09584 0.00248 -0.00037 0.00724 0.00686 2.10270 A56 2.09586 0.00145 -0.00038 0.00676 0.00639 2.10225 A57 2.09149 -0.00393 0.00075 -0.01401 -0.01325 2.07823 A58 1.91263 0.00325 -0.00052 0.01265 0.01205 1.92469 A59 1.91262 0.00322 -0.00051 0.01256 0.01197 1.92459 A60 1.91239 0.00295 -0.00045 0.01074 0.01023 1.92262 A61 1.90897 -0.00277 0.00043 -0.00953 -0.00919 1.89978 A62 1.90858 -0.00336 0.00053 -0.01334 -0.01287 1.89571 A63 1.90859 -0.00334 0.00053 -0.01322 -0.01275 1.89584 D1 -1.57074 0.00012 -0.00001 0.00187 0.00186 -1.56888 D2 1.57061 -0.00019 0.00005 -0.00258 -0.00255 1.56806 D3 0.52350 -0.00018 0.00003 -0.00011 -0.00009 0.52341 D4 -2.61833 -0.00049 0.00009 -0.00456 -0.00450 -2.62284 D5 2.61841 0.00050 -0.00011 0.00426 0.00418 2.62259 D6 -0.52342 0.00018 -0.00005 -0.00019 -0.00023 -0.52366 D7 3.14128 -0.00041 0.00008 -0.00536 -0.00527 3.13601 D8 -0.00032 -0.00042 0.00008 -0.00552 -0.00542 -0.00574 D9 -0.00008 -0.00009 0.00002 -0.00095 -0.00094 -0.00102 D10 3.14151 -0.00010 0.00002 -0.00111 -0.00109 3.14042 D11 -3.14128 0.00040 -0.00008 0.00533 0.00524 -3.13604 D12 0.00033 0.00042 -0.00009 0.00551 0.00541 0.00575 D13 0.00007 0.00009 -0.00002 0.00091 0.00090 0.00097 D14 -3.14150 0.00010 -0.00002 0.00109 0.00108 -3.14042 D15 0.00005 0.00006 -0.00001 0.00070 0.00069 0.00074 D16 3.14156 -0.00005 0.00001 -0.00067 -0.00065 3.14091 D17 -3.14154 0.00007 -0.00001 0.00085 0.00084 -3.14070 D18 -0.00003 -0.00004 0.00001 -0.00051 -0.00050 -0.00053 D19 -0.00001 -0.00003 0.00000 -0.00038 -0.00037 -0.00038 D20 3.14153 -0.00009 0.00002 -0.00116 -0.00114 3.14039 D21 -3.14152 0.00008 -0.00002 0.00098 0.00097 -3.14055 D22 0.00002 0.00002 -0.00001 0.00021 0.00021 0.00023 D23 0.00001 0.00002 -0.00000 0.00033 0.00032 0.00033 D24 3.14151 -0.00008 0.00002 -0.00099 -0.00097 3.14054 D25 -3.14153 0.00009 -0.00002 0.00118 0.00116 -3.14037 D26 -0.00003 -0.00002 0.00001 -0.00014 -0.00013 -0.00016 D27 3.14158 0.00002 0.00000 0.00037 0.00037 -3.14123 D28 0.00001 0.00004 -0.00000 0.00060 0.00060 0.00060 D29 -0.00007 -0.00004 0.00002 -0.00046 -0.00045 -0.00051 D30 3.14154 -0.00002 0.00001 -0.00023 -0.00022 3.14132 D31 -0.00004 -0.00006 0.00001 -0.00060 -0.00060 -0.00064 D32 3.14153 -0.00007 0.00002 -0.00079 -0.00078 3.14075 D33 -3.14154 0.00005 -0.00001 0.00071 0.00070 -3.14084 D34 0.00003 0.00004 -0.00001 0.00053 0.00052 0.00055 D35 -0.00001 0.00002 0.00000 0.00020 0.00020 0.00019 D36 3.14159 0.00003 0.00000 0.00030 0.00030 -3.14129 D37 3.14156 -0.00000 0.00001 -0.00005 -0.00004 3.14152 D38 -0.00002 0.00000 0.00000 0.00006 0.00007 0.00005 D39 -3.14159 0.00001 -0.00000 0.00015 0.00015 -3.14145 D40 -0.00002 -0.00000 0.00000 0.00002 0.00002 0.00000 D41 -0.00001 -0.00000 0.00000 0.00004 0.00004 0.00003 D42 3.14156 -0.00001 0.00001 -0.00010 -0.00009 3.14147 D43 3.14159 -0.00000 0.00000 -0.00007 -0.00007 3.14151 D44 -0.00001 -0.00001 0.00000 -0.00013 -0.00013 -0.00014 D45 0.00001 0.00000 -0.00000 0.00005 0.00005 0.00006 D46 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D47 3.14157 -0.00003 0.00001 -0.00031 -0.00030 3.14127 D48 -0.00000 -0.00001 0.00000 -0.00005 -0.00005 -0.00005 D49 -0.00002 -0.00002 0.00000 -0.00025 -0.00025 -0.00026 D50 -3.14159 -0.00000 -0.00000 0.00001 0.00001 -3.14159 D51 3.14158 -0.00002 0.00000 -0.00030 -0.00030 3.14128 D52 0.00004 0.00005 -0.00001 0.00060 0.00060 0.00064 D53 -0.00003 -0.00004 0.00001 -0.00055 -0.00055 -0.00059 D54 -3.14157 0.00003 -0.00001 0.00034 0.00035 -3.14123 D55 -3.14152 0.00010 -0.00002 0.00128 0.00124 -3.14027 D56 -0.00001 -0.00002 0.00000 -0.00013 -0.00014 -0.00015 D57 0.00002 0.00003 -0.00001 0.00039 0.00039 0.00041 D58 3.14153 -0.00008 0.00002 -0.00101 -0.00100 3.14053 D59 3.14152 -0.00010 0.00002 -0.00123 -0.00122 3.14030 D60 0.00001 0.00001 -0.00000 0.00011 0.00011 0.00012 D61 -0.00002 -0.00003 0.00001 -0.00033 -0.00032 -0.00034 D62 -3.14153 0.00008 -0.00002 0.00101 0.00101 -3.14052 D63 -0.00005 -0.00007 0.00001 -0.00073 -0.00074 -0.00079 D64 3.14154 -0.00008 0.00001 -0.00087 -0.00087 3.14067 D65 -3.14156 0.00005 -0.00001 0.00067 0.00065 -3.14090 D66 0.00003 0.00004 -0.00001 0.00053 0.00052 0.00055 D67 0.00007 0.00010 -0.00002 0.00101 0.00100 0.00107 D68 -3.14128 0.00042 -0.00008 0.00550 0.00540 -3.13587 D69 -3.14151 0.00011 -0.00002 0.00115 0.00113 -3.14038 D70 0.00032 0.00042 -0.00008 0.00564 0.00553 0.00586 D71 -0.00007 -0.00009 0.00002 -0.00095 -0.00094 -0.00101 D72 3.14152 -0.00010 0.00002 -0.00108 -0.00107 3.14045 D73 3.14128 -0.00041 0.00008 -0.00544 -0.00534 3.13594 D74 -0.00032 -0.00042 0.00008 -0.00557 -0.00547 -0.00579 D75 -2.61831 -0.00044 0.00008 -0.00390 -0.00385 -2.62216 D76 -0.52350 0.00015 -0.00002 -0.00005 -0.00008 -0.52359 D77 1.57069 -0.00014 0.00003 -0.00193 -0.00192 1.56877 D78 0.52352 -0.00012 0.00002 0.00061 0.00064 0.52416 D79 2.61833 0.00047 -0.00009 0.00446 0.00440 2.62274 D80 -1.57066 0.00018 -0.00004 0.00258 0.00257 -1.56809 D81 0.00005 0.00006 -0.00001 0.00061 0.00061 0.00065 D82 3.14155 -0.00005 0.00001 -0.00072 -0.00070 3.14085 D83 -3.14154 0.00007 -0.00001 0.00075 0.00074 -3.14080 D84 -0.00003 -0.00004 0.00001 -0.00059 -0.00057 -0.00060 Item Value Threshold Converged? Maximum Force 0.049343 0.000450 NO RMS Force 0.010365 0.000300 NO Maximum Displacement 0.739009 0.001800 NO RMS Displacement 0.222869 0.001200 NO Predicted change in Energy=-2.050228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569606 0.001231 -0.118975 2 6 0 0.303941 -0.003839 1.379250 3 6 0 1.365105 -0.003112 2.288804 4 6 0 1.120109 -0.001050 3.659679 5 6 0 -0.193586 -0.000551 4.156969 6 6 0 -1.256912 -0.001700 3.244071 7 6 0 -1.005023 -0.003704 1.871463 8 1 0 -1.838489 -0.005367 1.176912 9 1 0 -2.272710 -0.002322 3.608986 10 6 0 -0.341913 0.000105 5.646936 11 6 0 -1.368915 0.000363 6.524943 12 6 0 -2.855162 -0.000101 6.386281 13 6 0 -3.628771 0.000660 7.668394 14 6 0 -4.962861 0.000408 7.646018 15 6 0 -5.852180 0.000700 8.850421 16 6 0 -7.238649 0.000764 8.653771 17 6 0 -8.115152 0.002611 9.739472 18 6 0 -7.624935 0.003489 11.047371 19 6 0 -6.239371 0.003795 11.247550 20 6 0 -5.361414 0.002032 10.165848 21 1 0 -4.296114 0.003021 10.353499 22 1 0 -5.844881 0.005555 12.258180 23 6 0 -8.578876 -0.001985 12.233204 24 1 0 -8.126252 0.506816 13.084551 25 1 0 -9.507935 0.505409 11.972892 26 1 0 -8.811793 -1.028529 12.524104 27 1 0 -9.186228 0.003502 9.567243 28 1 0 -7.633432 0.000747 7.643361 29 1 0 -5.452669 -0.000306 6.677479 30 1 0 -3.076370 0.001354 8.599259 31 8 0 -3.443848 -0.000895 5.308822 32 1 0 -1.019775 0.001186 7.556337 33 1 0 0.650876 0.000695 6.092309 34 1 0 1.955625 -0.001159 4.352628 35 1 0 2.387171 -0.004308 1.924947 36 1 0 0.633933 1.027971 -0.485577 37 1 0 1.509326 -0.506372 -0.338149 38 1 0 -0.237429 -0.507113 -0.646905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521604 0.000000 3 C 2.535791 1.397627 0.000000 4 C 3.818545 2.422085 1.392597 0.000000 5 C 4.343519 2.821926 2.433016 1.404668 0.000000 6 C 3.827042 2.431835 2.790611 2.413081 1.401444 7 C 2.537976 1.398449 2.406591 2.777392 2.425279 8 H 2.734646 2.151964 3.391066 3.862312 3.403891 9 H 4.687906 3.407471 3.869959 3.393198 2.150127 10 C 5.837516 4.316281 3.767090 2.467124 1.497332 11 C 6.920947 5.410788 5.041800 3.795389 2.643615 12 C 7.351693 5.920330 5.882175 4.820492 3.471861 13 C 8.847004 7.417518 7.340218 6.214633 4.912291 14 C 9.534322 8.186061 8.291134 7.272786 5.909268 15 C 11.031292 9.680715 9.754181 8.692331 7.351747 16 C 11.744357 10.478995 10.702215 9.737032 8.357879 17 C 13.138265 11.864843 12.057685 11.056851 9.691004 18 C 13.850552 12.503587 12.551229 11.447873 10.134229 19 C 13.249908 11.840538 11.751053 10.570608 9.318148 20 C 11.872429 10.454692 10.358277 9.183702 7.925470 21 H 11.547638 10.084528 9.853362 8.610616 7.431536 22 H 13.940575 12.496368 12.303350 11.065503 9.877590 23 C 15.371111 14.025432 14.063209 12.945101 11.642107 24 H 15.817922 14.434091 14.383811 13.212923 11.953507 25 H 15.748786 14.448443 14.569254 13.502642 12.169706 26 H 15.777151 14.434486 14.470042 13.352019 12.055670 27 H 13.747695 12.534217 12.818204 11.879391 10.494698 28 H 11.293524 10.111429 10.471149 9.617390 8.216218 29 H 9.080726 7.823669 8.108176 7.232464 5.831889 30 H 9.449907 7.972143 7.716771 6.481504 5.295695 31 O 6.750466 5.430236 5.678604 4.852770 3.448328 32 H 7.838146 6.317329 5.782263 4.445565 3.498327 33 H 6.211815 4.725813 3.869985 2.477473 2.111554 34 H 4.681483 3.401330 2.146645 1.085480 2.158099 35 H 2.735176 2.153516 1.084902 2.148198 3.412073 36 H 1.092121 2.156642 3.048760 4.298651 4.826581 37 H 1.090308 2.157533 2.678610 4.048391 4.833410 38 H 1.090152 2.156774 3.382385 4.543752 4.830708 6 7 8 9 10 6 C 0.000000 7 C 1.395530 0.000000 8 H 2.147415 1.084929 0.000000 9 H 1.079356 2.150818 2.470535 0.000000 10 C 2.571184 3.833265 4.713903 2.807351 0.000000 11 C 3.282784 4.667688 5.368610 3.052812 1.351159 12 C 3.525322 4.879202 5.307653 2.837714 2.619743 13 C 5.019996 6.363056 6.733832 4.279919 3.858721 14 C 5.754233 7.000713 7.184084 4.851241 5.034827 15 C 7.248977 8.497106 8.659821 6.347067 6.373803 16 C 8.065113 9.211830 9.223079 7.078871 7.523697 17 C 9.445937 10.604695 10.616685 8.468590 8.784766 18 C 10.071904 11.314618 11.441547 9.163837 9.066814 19 C 9.427652 10.738225 10.990250 8.607096 8.133075 20 C 8.047233 9.368831 9.654638 7.247934 6.753959 21 H 7.731801 9.098146 9.499987 7.041495 6.147150 22 H 10.114528 11.458979 11.783285 9.357832 8.601816 23 C 11.593777 12.834677 12.948916 10.683860 10.546397 24 H 12.011722 13.293076 13.475539 11.149417 10.778256 25 H 12.022016 13.213538 13.252716 11.070736 11.148498 26 H 12.010397 13.246686 13.357867 11.103695 10.958668 27 H 10.141824 11.231973 11.152893 9.126752 9.674230 28 H 7.746855 8.789234 8.683108 6.709212 7.559891 29 H 5.421501 6.548233 6.581684 4.419026 5.213621 30 H 5.655836 7.039442 7.524868 5.054573 4.024111 31 O 3.007638 4.214655 4.432818 2.064221 3.120308 32 H 4.318782 5.684895 6.431749 4.141429 2.026156 33 H 3.428137 4.534045 5.509819 3.835917 1.088112 34 H 3.398425 3.862852 4.947777 4.293230 2.637028 35 H 3.875491 3.392615 4.291359 4.954844 4.615314 36 H 4.306482 3.050601 3.153494 5.125966 6.294164 37 H 4.554016 3.384820 3.708676 5.489785 6.285288 38 H 4.053947 2.680448 2.478195 4.744449 6.315111 11 12 13 14 15 11 C 0.000000 12 C 1.492702 0.000000 13 C 2.532673 1.497426 0.000000 14 C 3.764739 2.455470 1.334277 0.000000 15 C 5.050497 3.879962 2.518081 1.497156 0.000000 16 C 6.243852 4.935227 3.741949 2.488931 1.400345 17 C 7.472946 6.237900 4.941354 3.784111 2.431349 18 C 7.719466 6.669071 5.233241 4.319242 2.822987 19 C 6.784127 5.923244 4.430079 3.821063 2.428199 20 C 5.403354 4.535022 3.039626 2.551155 1.403994 21 H 4.819372 4.220802 2.766793 2.788371 2.163468 22 H 7.273535 6.589207 5.096793 4.695746 3.407770 23 C 9.196075 8.182140 6.733575 5.841048 4.344893 24 H 9.431148 8.538628 7.058206 6.311983 4.832743 25 H 9.807083 8.702020 7.303974 6.295599 4.834160 26 H 9.614832 8.614638 7.176410 6.298311 4.828516 27 H 8.388444 7.085262 5.872901 4.639822 3.410237 28 H 6.363571 4.940861 4.004738 2.670572 2.151709 29 H 4.086602 2.613779 2.075697 1.085348 2.209364 30 H 2.686669 2.224007 1.082432 2.113650 2.787150 31 O 2.405057 1.227791 2.366808 2.787451 4.282872 32 H 1.088886 2.176620 2.611402 3.944106 5.002679 33 H 2.065605 3.518340 4.560638 5.824779 7.063775 34 H 3.971338 5.222970 6.494597 7.662367 9.010659 35 H 5.938701 6.883718 8.317378 9.314164 10.763323 36 H 7.363068 7.775163 9.258146 9.924859 11.414281 37 H 7.459429 8.032622 9.526901 10.290430 11.784681 38 H 7.278269 7.521655 8.994623 9.558235 11.044569 16 17 18 19 20 16 C 0.000000 17 C 1.395353 0.000000 18 C 2.424571 1.396751 0.000000 19 C 2.779614 2.406835 1.399949 0.000000 20 C 2.410475 2.786552 2.429117 1.393159 0.000000 21 H 3.398175 3.868086 3.400369 2.139060 1.081702 22 H 3.864502 3.390875 2.152825 1.084896 2.147465 23 C 3.822114 2.536485 1.521918 2.538667 3.824400 24 H 4.547058 3.382883 2.157489 2.681030 4.051908 25 H 4.052270 2.679704 2.157360 3.385446 4.551092 26 H 4.302755 3.050038 2.157414 3.051661 4.304480 27 H 2.151164 1.084835 2.151375 3.392255 3.871373 28 H 1.084796 2.150754 3.404022 3.864401 3.394850 29 H 2.663729 4.057663 4.880032 4.637291 3.489563 30 H 4.162636 5.166180 5.165530 4.125291 2.770492 31 O 5.058577 6.438304 7.100173 6.563799 5.221855 32 H 6.314963 7.423642 7.470975 6.392906 5.065509 33 H 8.294919 9.494475 9.645812 8.605348 7.262324 34 H 10.150592 11.420975 11.687888 10.709713 9.345191 35 H 11.744510 13.090670 13.544776 12.701505 11.311634 36 H 12.106212 13.496277 14.222073 13.636624 12.265789 37 H 12.555432 13.944464 14.605641 13.947437 12.561826 38 H 11.652364 13.045888 13.841678 13.332757 11.976230 21 22 23 24 25 21 H 0.000000 22 H 2.454892 0.000000 23 C 4.677111 2.734120 0.000000 24 H 4.731005 2.477661 1.090201 0.000000 25 H 5.480685 3.707993 1.090120 1.773368 0.000000 26 H 5.115367 3.153191 1.092093 1.772386 1.772404 27 H 4.952920 4.290192 2.734273 3.707874 2.478417 28 H 4.299133 4.949292 4.686206 5.486850 4.744817 29 H 3.853668 5.594470 6.374892 6.961019 6.688971 30 H 2.136618 4.588287 6.594175 6.773082 7.280144 31 O 5.116165 7.352454 8.620648 9.090909 9.024374 32 H 4.307960 6.737136 8.888932 9.017695 9.581705 33 H 6.529200 8.956162 11.085978 11.233235 11.748933 34 H 8.665721 11.106111 13.155957 13.347238 13.774551 35 H 10.756712 13.211453 15.050394 15.340471 15.579299 36 H 11.951630 14.332610 15.738616 16.160471 16.073083 37 H 12.176779 14.594997 16.126535 16.554147 16.551902 38 H 11.736356 14.080042 15.353570 15.868663 15.691615 26 27 28 29 30 26 H 0.000000 27 H 3.154095 0.000000 28 H 5.125388 2.472349 0.000000 29 H 6.820849 4.721251 2.385090 0.000000 30 H 7.025678 6.186062 4.656238 3.056148 0.000000 31 O 9.051583 7.149063 4.796112 2.430758 3.310894 32 H 9.298095 8.410393 6.614229 4.519175 2.305921 33 H 11.487793 10.432823 8.428257 6.131532 4.491899 34 H 13.556025 12.301753 10.137995 7.764519 6.584441 35 H 15.453413 13.868970 11.537450 9.167861 8.625355 36 H 16.208107 14.090575 11.639765 9.455868 9.866840 37 H 16.499566 14.586694 12.147085 9.896692 10.058014 38 H 15.724728 13.589355 11.121479 9.005675 9.685540 31 32 33 34 35 31 O 0.000000 32 H 3.305670 0.000000 33 H 4.169006 2.221362 0.000000 34 H 5.483486 4.372272 2.174595 0.000000 35 H 6.741766 6.581783 4.514605 2.465741 0.000000 36 H 7.159743 8.274141 6.657640 5.119982 3.154373 37 H 7.528460 8.305231 6.507292 4.738967 2.478766 38 H 6.782925 8.256126 6.816448 5.482774 3.708876 36 37 38 36 H 0.000000 37 H 1.772641 0.000000 38 H 1.772507 1.773833 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.385038 -1.485209 0.003017 2 6 0 -6.091891 -0.683322 -0.002454 3 6 0 -6.122566 0.713968 -0.001967 4 6 0 -4.938060 1.446270 -0.000272 5 6 0 -3.691061 0.799674 0.000091 6 6 0 -3.661435 -0.601457 -0.000818 7 6 0 -4.851831 -1.329782 -0.002455 8 1 0 -4.812964 -2.414014 -0.003935 9 1 0 -2.711813 -1.114514 -0.001541 10 6 0 -2.482363 1.683444 0.000348 11 6 0 -1.143116 1.504426 0.000369 12 6 0 -0.254629 0.304947 -0.000063 13 6 0 1.216507 0.584311 0.000353 14 6 0 2.090069 -0.424245 0.000104 15 6 0 3.580540 -0.282916 0.000071 16 6 0 4.359256 -1.446775 0.000183 17 6 0 5.752766 -1.375110 0.001738 18 6 0 6.399765 -0.137247 0.002268 19 6 0 5.624281 1.028292 0.002525 20 6 0 4.232779 0.960379 0.001053 21 1 0 3.661674 1.879029 0.001995 22 1 0 6.113754 1.996493 0.004016 23 6 0 7.919525 -0.056442 -0.003525 24 1 0 8.251674 0.848858 0.505050 25 1 0 8.345702 -0.922016 0.503936 26 1 0 8.291404 -0.035983 -1.030148 27 1 0 6.339212 -2.287770 0.002672 28 1 0 3.870142 -2.415047 0.000435 29 1 0 1.695551 -1.435351 -0.000353 30 1 0 1.541198 1.616897 0.000800 31 8 0 -0.664291 -0.852484 -0.000571 32 1 0 -0.607917 2.452705 0.000918 33 1 0 -2.813131 2.720064 0.000822 34 1 0 -4.979488 2.530959 -0.000564 35 1 0 -7.075583 1.232398 -0.003063 36 1 0 -7.700800 -1.681750 1.029855 37 1 0 -8.175448 -0.931653 -0.504525 38 1 0 -7.239812 -2.438660 -0.505189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5994572 0.0863554 0.0820161 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1265.4191982265 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.26D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 9.38D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000004 -0.000576 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.299893645 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001946353 -0.001152826 0.011491655 2 6 0.000870568 -0.000811183 -0.008030245 3 6 -0.003055018 0.000243077 0.006069599 4 6 -0.000096549 0.000301985 -0.006686069 5 6 -0.006058769 0.000073999 0.021761019 6 6 0.000528602 0.000274599 -0.009478639 7 6 0.003219611 0.000278092 0.008156009 8 1 0.000210481 -0.000268191 0.000408214 9 1 0.000053524 -0.000073915 0.001249458 10 6 0.003899416 -0.000107742 -0.027505521 11 6 -0.002218538 0.000016929 0.008363611 12 6 0.004258860 -0.000011509 -0.001266360 13 6 0.011115915 -0.000014215 -0.009518230 14 6 -0.014848904 0.000094135 0.022595944 15 6 0.010569589 -0.000069841 -0.017332934 16 6 -0.002994230 -0.000303152 0.005894847 17 6 0.006272914 -0.000218482 -0.002483857 18 6 -0.005551590 0.000831045 0.005439597 19 6 0.002326325 -0.000273656 -0.007743046 20 6 -0.007183424 -0.000292804 0.003378124 21 1 0.000474077 0.000077619 -0.000118438 22 1 -0.000027789 0.000259304 -0.000408418 23 6 0.007426435 0.000993162 -0.009044988 24 1 -0.001294731 -0.000568511 0.001561151 25 1 -0.001228734 -0.000596250 0.001565175 26 1 -0.001338574 -0.000259792 0.001726660 27 1 0.000434604 0.000267883 -0.000069582 28 1 0.000412282 0.000074133 0.000428117 29 1 -0.000094124 -0.000002493 0.000024415 30 1 0.001015595 0.000007828 -0.000126036 31 8 0.002002250 0.000004670 0.001080075 32 1 -0.004715494 0.000009531 0.000283379 33 1 -0.002515419 0.000006227 0.004777477 34 1 -0.000585312 -0.000077544 -0.000446750 35 1 -0.000375197 -0.000265645 0.000119152 36 1 0.000343820 0.000286727 -0.002150755 37 1 0.000341094 0.000628633 -0.001999907 38 1 0.000352785 0.000638173 -0.001963907 ------------------------------------------------------------------- Cartesian Forces: Max 0.027505521 RMS 0.005697812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019022225 RMS 0.002993452 Search for a local minimum. Step number 3 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.58D-02 DEPred=-2.05D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.9203D-01 Trust test= 1.26D+00 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.01130 0.01130 0.01297 Eigenvalues --- 0.01297 0.01740 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 0.01779 0.01817 0.01838 0.03293 Eigenvalues --- 0.03293 0.07073 0.07075 0.07101 0.07108 Eigenvalues --- 0.15570 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 0.16003 0.16371 0.21652 0.22000 Eigenvalues --- 0.22000 0.22000 0.22373 0.22955 0.22976 Eigenvalues --- 0.23209 0.24032 0.24282 0.24818 0.25000 Eigenvalues --- 0.25000 0.25000 0.25419 0.26670 0.28461 Eigenvalues --- 0.28519 0.28519 0.28519 0.29494 0.34733 Eigenvalues --- 0.34801 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 0.35000 0.38218 0.38222 0.38620 Eigenvalues --- 0.38740 0.41521 0.41776 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.46665 0.59890 Eigenvalues --- 0.64845 0.74997 1.74202 RFO step: Lambda=-3.20586229D-03 EMin= 2.36825413D-03 Quartic linear search produced a step of 0.30890. Iteration 1 RMS(Cart)= 0.04176012 RMS(Int)= 0.00019510 Iteration 2 RMS(Cart)= 0.00032320 RMS(Int)= 0.00003621 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87542 -0.00545 -0.00879 -0.01209 -0.02088 2.85453 R2 2.06381 0.00101 0.00098 0.00247 0.00344 2.06725 R3 2.06038 0.00040 0.00011 0.00137 0.00149 2.06187 R4 2.06009 0.00039 0.00007 0.00137 0.00144 2.06153 R5 2.64113 -0.00162 -0.01078 0.00766 -0.00311 2.63802 R6 2.64269 -0.00176 -0.01056 0.00705 -0.00351 2.63918 R7 2.63163 -0.00568 -0.01419 0.00026 -0.01393 2.61770 R8 2.05017 -0.00039 -0.00236 0.00173 -0.00063 2.04954 R9 2.65444 -0.00086 -0.01045 0.01180 0.00135 2.65579 R10 2.05126 -0.00074 -0.00215 0.00020 -0.00196 2.04930 R11 2.64835 0.00012 -0.01057 0.01412 0.00354 2.65189 R12 2.82955 -0.01902 -0.02845 -0.04269 -0.07114 2.75841 R13 2.63717 -0.00623 -0.01407 -0.00089 -0.01496 2.62221 R14 2.03969 0.00037 -0.00122 0.00116 -0.00006 2.03963 R15 2.05022 -0.00042 -0.00240 0.00170 -0.00070 2.04952 R16 2.55332 -0.00091 0.01092 -0.00748 0.00344 2.55676 R17 2.05623 -0.00034 -0.00084 -0.00014 -0.00099 2.05525 R18 2.82080 -0.01128 -0.02769 -0.00948 -0.03718 2.78362 R19 2.05770 -0.00124 -0.00045 -0.00409 -0.00453 2.05316 R20 2.82973 -0.00646 -0.01937 -0.00162 -0.02099 2.80874 R21 2.32019 -0.00191 -0.01866 0.01526 -0.00341 2.31678 R22 2.52142 0.00655 0.01093 0.00103 0.01197 2.53338 R23 2.04550 0.00041 -0.00338 0.00607 0.00269 2.04819 R24 2.82922 -0.01877 -0.02055 -0.05575 -0.07630 2.75291 R25 2.05101 0.00002 -0.00216 0.00301 0.00085 2.05186 R26 2.64627 -0.00125 -0.01093 0.01015 -0.00079 2.64548 R27 2.65316 -0.00303 -0.00934 0.00245 -0.00690 2.64627 R28 2.63683 -0.00546 -0.01323 -0.00001 -0.01324 2.62359 R29 2.04997 -0.00055 -0.00239 0.00118 -0.00121 2.04876 R30 2.63948 -0.00262 -0.01258 0.00796 -0.00462 2.63486 R31 2.05004 -0.00042 -0.00237 0.00163 -0.00073 2.04931 R32 2.64552 -0.00158 -0.01110 0.00919 -0.00191 2.64361 R33 2.87601 -0.00550 -0.00854 -0.01270 -0.02124 2.85476 R34 2.63269 -0.00630 -0.01426 -0.00154 -0.01580 2.61689 R35 2.05016 -0.00039 -0.00234 0.00170 -0.00064 2.04952 R36 2.04412 0.00045 -0.00376 0.00674 0.00298 2.04710 R37 2.06018 0.00042 0.00011 0.00141 0.00152 2.06170 R38 2.06003 0.00040 0.00007 0.00139 0.00145 2.06148 R39 2.06376 0.00099 0.00098 0.00237 0.00335 2.06710 A1 1.92190 0.00175 0.00295 0.00726 0.01013 1.93204 A2 1.92502 0.00215 0.00371 0.01156 0.01513 1.94015 A3 1.92413 0.00208 0.00363 0.01102 0.01451 1.93864 A4 1.89594 -0.00221 -0.00387 -0.01230 -0.01624 1.87970 A5 1.89593 -0.00223 -0.00391 -0.01263 -0.01661 1.87931 A6 1.90034 -0.00169 -0.00268 -0.00574 -0.00861 1.89173 A7 2.10391 0.00131 0.00180 0.00469 0.00645 2.11037 A8 2.10596 0.00135 0.00194 0.00477 0.00668 2.11264 A9 2.07330 -0.00267 -0.00375 -0.00950 -0.01326 2.06004 A10 2.10257 0.00110 0.00226 0.00219 0.00446 2.10702 A11 2.09096 -0.00056 -0.00094 -0.00155 -0.00249 2.08847 A12 2.08966 -0.00053 -0.00133 -0.00064 -0.00197 2.08769 A13 2.10952 0.00145 -0.00004 0.00895 0.00891 2.11843 A14 2.08634 -0.00069 -0.00002 -0.00413 -0.00415 2.08219 A15 2.08733 -0.00076 0.00006 -0.00482 -0.00476 2.08257 A16 2.07029 -0.00249 -0.00063 -0.01294 -0.01359 2.05670 A17 2.03189 0.00046 -0.00063 -0.00015 -0.00078 2.03112 A18 2.18100 0.00203 0.00127 0.01309 0.01436 2.19536 A19 2.09873 0.00008 -0.00103 0.00214 0.00111 2.09984 A20 2.08728 -0.00126 -0.00219 -0.00647 -0.00866 2.07862 A21 2.09717 0.00118 0.00322 0.00433 0.00755 2.10472 A22 2.11196 0.00253 0.00319 0.00917 0.01237 2.12433 A23 2.08718 -0.00108 -0.00109 -0.00398 -0.00508 2.08210 A24 2.08404 -0.00145 -0.00210 -0.00518 -0.00729 2.07675 A25 2.37737 -0.00343 -0.01457 0.00673 -0.00784 2.36952 A26 1.89327 0.00725 0.01456 0.02831 0.04287 1.93614 A27 2.01255 -0.00383 0.00001 -0.03503 -0.03502 1.97753 A28 2.34122 -0.00740 -0.02027 -0.00798 -0.02825 2.31297 A29 1.95174 0.00839 0.02799 0.00986 0.03784 1.98958 A30 1.99023 -0.00099 -0.00771 -0.00188 -0.00959 1.98064 A31 2.02067 -0.00701 -0.01090 -0.02159 -0.03249 1.98818 A32 2.16387 0.00207 0.00061 0.01358 0.01418 2.17805 A33 2.09864 0.00494 0.01029 0.00802 0.01831 2.11695 A34 2.09693 0.00259 0.00084 0.01392 0.01476 2.11169 A35 2.06311 -0.00225 -0.00800 -0.00104 -0.00904 2.05407 A36 2.12314 -0.00034 0.00716 -0.01288 -0.00572 2.11742 A37 2.19005 0.00740 0.02412 0.00535 0.02948 2.21953 A38 2.05578 -0.00360 -0.00971 -0.00613 -0.01583 2.03995 A39 2.03735 -0.00380 -0.01442 0.00077 -0.01364 2.02371 A40 2.06593 0.00068 -0.00697 0.01428 0.00731 2.07324 A41 2.14847 0.00183 0.01343 -0.01056 0.00287 2.15135 A42 2.06878 -0.00251 -0.00646 -0.00372 -0.01019 2.05859 A43 2.10909 0.00125 0.00372 0.00127 0.00498 2.11407 A44 2.08417 -0.00086 -0.00262 -0.00116 -0.00378 2.08039 A45 2.08993 -0.00039 -0.00109 -0.00012 -0.00121 2.08872 A46 2.10380 0.00123 0.00238 0.00329 0.00568 2.10948 A47 2.09055 -0.00076 -0.00097 -0.00318 -0.00415 2.08639 A48 2.08884 -0.00047 -0.00141 -0.00011 -0.00153 2.08731 A49 2.07289 -0.00296 -0.00550 -0.00752 -0.01302 2.05986 A50 2.10553 0.00167 0.00285 0.00459 0.00741 2.11294 A51 2.10476 0.00129 0.00265 0.00288 0.00550 2.11026 A52 2.10911 0.00194 0.00374 0.00466 0.00841 2.11753 A53 2.08643 -0.00085 -0.00203 -0.00104 -0.00307 2.08336 A54 2.08764 -0.00110 -0.00171 -0.00363 -0.00534 2.08230 A55 2.10270 0.00106 0.00212 0.00201 0.00413 2.10683 A56 2.10225 -0.00073 0.00197 -0.00811 -0.00614 2.09611 A57 2.07823 -0.00033 -0.00409 0.00610 0.00200 2.08024 A58 1.92469 0.00211 0.00372 0.01114 0.01472 1.93941 A59 1.92459 0.00206 0.00370 0.01078 0.01435 1.93894 A60 1.92262 0.00179 0.00316 0.00741 0.01049 1.93311 A61 1.89978 -0.00172 -0.00284 -0.00601 -0.00903 1.89075 A62 1.89571 -0.00222 -0.00397 -0.01220 -0.01625 1.87947 A63 1.89584 -0.00219 -0.00394 -0.01196 -0.01597 1.87988 D1 -1.56888 0.00010 0.00058 0.00485 0.00547 -1.56341 D2 1.56806 -0.00016 -0.00079 -0.00682 -0.00766 1.56040 D3 0.52341 -0.00017 -0.00003 0.00154 0.00152 0.52493 D4 -2.62284 -0.00043 -0.00139 -0.01012 -0.01161 -2.63444 D5 2.62259 0.00044 0.00129 0.00891 0.01030 2.63290 D6 -0.52366 0.00018 -0.00007 -0.00275 -0.00282 -0.52648 D7 3.13601 -0.00032 -0.00163 -0.01262 -0.01421 3.12180 D8 -0.00574 -0.00033 -0.00167 -0.01376 -0.01539 -0.02114 D9 -0.00102 -0.00008 -0.00029 -0.00120 -0.00152 -0.00254 D10 3.14042 -0.00009 -0.00034 -0.00235 -0.00270 3.13772 D11 -3.13604 0.00031 0.00162 0.01257 0.01416 -3.12189 D12 0.00575 0.00034 0.00167 0.01390 0.01553 0.02128 D13 0.00097 0.00007 0.00028 0.00114 0.00145 0.00242 D14 -3.14042 0.00010 0.00033 0.00247 0.00283 -3.13760 D15 0.00074 0.00004 0.00021 0.00051 0.00075 0.00149 D16 3.14091 -0.00003 -0.00020 -0.00144 -0.00162 3.13928 D17 -3.14070 0.00006 0.00026 0.00166 0.00193 -3.13877 D18 -0.00053 -0.00001 -0.00015 -0.00030 -0.00044 -0.00097 D19 -0.00038 -0.00000 -0.00011 0.00028 0.00017 -0.00022 D20 3.14039 -0.00005 -0.00035 -0.00145 -0.00178 3.13861 D21 -3.14055 0.00007 0.00030 0.00223 0.00254 -3.13801 D22 0.00023 0.00002 0.00006 0.00051 0.00059 0.00082 D23 0.00033 0.00000 0.00010 -0.00035 -0.00026 0.00008 D24 3.14054 -0.00007 -0.00030 -0.00217 -0.00247 3.13807 D25 -3.14037 0.00005 0.00036 0.00154 0.00191 -3.13846 D26 -0.00016 -0.00002 -0.00004 -0.00028 -0.00031 -0.00047 D27 -3.14123 0.00002 0.00012 -0.00028 -0.00015 -3.14138 D28 0.00060 0.00003 0.00019 0.00011 0.00031 0.00091 D29 -0.00051 -0.00004 -0.00014 -0.00214 -0.00229 -0.00281 D30 3.14132 -0.00002 -0.00007 -0.00176 -0.00183 3.13949 D31 -0.00064 -0.00004 -0.00019 -0.00037 -0.00058 -0.00122 D32 3.14075 -0.00006 -0.00024 -0.00170 -0.00195 3.13880 D33 -3.14084 0.00003 0.00022 0.00147 0.00169 -3.13915 D34 0.00055 0.00001 0.00016 0.00015 0.00031 0.00087 D35 0.00019 0.00001 0.00006 0.00023 0.00029 0.00047 D36 -3.14129 0.00001 0.00009 0.00028 0.00037 -3.14091 D37 3.14152 -0.00000 -0.00001 -0.00016 -0.00017 3.14135 D38 0.00005 0.00000 0.00002 -0.00011 -0.00009 -0.00004 D39 -3.14145 0.00000 0.00005 -0.00048 -0.00044 3.14130 D40 0.00000 0.00000 0.00001 0.00013 0.00013 0.00014 D41 0.00003 -0.00000 0.00001 -0.00054 -0.00052 -0.00050 D42 3.14147 -0.00000 -0.00003 0.00008 0.00005 3.14152 D43 3.14151 0.00000 -0.00002 0.00096 0.00094 -3.14073 D44 -0.00014 0.00000 -0.00004 0.00091 0.00088 0.00074 D45 0.00006 0.00000 0.00002 0.00038 0.00039 0.00045 D46 -3.14159 0.00000 -0.00000 0.00033 0.00033 -3.14126 D47 3.14127 -0.00001 -0.00009 -0.00024 -0.00034 3.14093 D48 -0.00005 -0.00000 -0.00002 0.00003 0.00001 -0.00004 D49 -0.00026 -0.00001 -0.00008 -0.00019 -0.00027 -0.00053 D50 -3.14159 -0.00000 0.00000 0.00008 0.00008 -3.14151 D51 3.14128 -0.00002 -0.00009 -0.00037 -0.00048 3.14080 D52 0.00064 0.00004 0.00018 0.00158 0.00178 0.00241 D53 -0.00059 -0.00003 -0.00017 -0.00064 -0.00082 -0.00141 D54 -3.14123 0.00002 0.00011 0.00131 0.00143 -3.13980 D55 -3.14027 0.00006 0.00038 0.00169 0.00207 -3.13821 D56 -0.00015 -0.00002 -0.00004 -0.00031 -0.00037 -0.00052 D57 0.00041 0.00001 0.00012 -0.00017 -0.00006 0.00035 D58 3.14053 -0.00007 -0.00031 -0.00217 -0.00249 3.13804 D59 3.14030 -0.00006 -0.00038 -0.00173 -0.00211 3.13819 D60 0.00012 0.00002 0.00003 0.00027 0.00031 0.00043 D61 -0.00034 -0.00000 -0.00010 0.00021 0.00012 -0.00023 D62 -3.14052 0.00007 0.00031 0.00221 0.00253 -3.13799 D63 -0.00079 -0.00005 -0.00023 -0.00056 -0.00081 -0.00160 D64 3.14067 -0.00006 -0.00027 -0.00180 -0.00208 3.13859 D65 -3.14090 0.00003 0.00020 0.00145 0.00164 -3.13926 D66 0.00055 0.00001 0.00016 0.00022 0.00037 0.00092 D67 0.00107 0.00008 0.00031 0.00122 0.00155 0.00262 D68 -3.13587 0.00031 0.00167 0.01223 0.01387 -3.12201 D69 -3.14038 0.00010 0.00035 0.00245 0.00282 -3.13756 D70 0.00586 0.00033 0.00171 0.01347 0.01514 0.02100 D71 -0.00101 -0.00008 -0.00029 -0.00118 -0.00150 -0.00251 D72 3.14045 -0.00009 -0.00033 -0.00237 -0.00273 3.13772 D73 3.13594 -0.00031 -0.00165 -0.01218 -0.01379 3.12215 D74 -0.00579 -0.00033 -0.00169 -0.01338 -0.01502 -0.02081 D75 -2.62216 -0.00038 -0.00119 -0.00548 -0.00676 -2.62892 D76 -0.52359 0.00016 -0.00003 0.00112 0.00109 -0.52250 D77 1.56877 -0.00010 -0.00059 -0.00215 -0.00279 1.56598 D78 0.52416 -0.00012 0.00020 0.00576 0.00596 0.53013 D79 2.62274 0.00042 0.00136 0.01236 0.01381 2.63655 D80 -1.56809 0.00015 0.00079 0.00910 0.00994 -1.55815 D81 0.00065 0.00004 0.00019 0.00048 0.00069 0.00134 D82 3.14085 -0.00003 -0.00022 -0.00151 -0.00171 3.13914 D83 -3.14080 0.00006 0.00023 0.00167 0.00192 -3.13889 D84 -0.00060 -0.00002 -0.00018 -0.00032 -0.00049 -0.00109 Item Value Threshold Converged? Maximum Force 0.019022 0.000450 NO RMS Force 0.002993 0.000300 NO Maximum Displacement 0.100787 0.001800 NO RMS Displacement 0.041822 0.001200 NO Predicted change in Energy=-3.568171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525749 0.006284 -0.073915 2 6 0 0.267930 -0.013114 1.414348 3 6 0 1.325511 -0.010591 2.325542 4 6 0 1.084397 -0.004853 3.689609 5 6 0 -0.224515 -0.003174 4.201319 6 6 0 -1.286713 -0.007240 3.284246 7 6 0 -1.033966 -0.012811 1.919857 8 1 0 -1.871029 -0.018523 1.230246 9 1 0 -2.300316 -0.009367 3.655123 10 6 0 -0.352283 -0.000905 5.655401 11 6 0 -1.377375 0.000937 6.538427 12 6 0 -2.840240 0.000878 6.365687 13 6 0 -3.597931 0.003017 7.644375 14 6 0 -4.938516 0.002235 7.652381 15 6 0 -5.811723 0.003311 8.818447 16 6 0 -7.197890 0.003195 8.622656 17 6 0 -8.074743 0.008215 9.699043 18 6 0 -7.598580 0.011621 11.009521 19 6 0 -6.213436 0.013062 11.205491 20 6 0 -5.334866 0.008215 10.135089 21 1 0 -4.268675 0.011841 10.326708 22 1 0 -5.819209 0.019365 12.215843 23 6 0 -8.548454 -0.008260 12.184036 24 1 0 -8.114481 0.495249 13.049157 25 1 0 -9.489437 0.484925 11.936331 26 1 0 -8.779028 -1.036104 12.478843 27 1 0 -9.143920 0.010832 9.517709 28 1 0 -7.589204 0.002803 7.611584 29 1 0 -5.435210 0.000023 6.686851 30 1 0 -3.029021 0.005107 8.566912 31 8 0 -3.416917 -0.001184 5.283797 32 1 0 -1.064298 0.003036 7.578826 33 1 0 0.625619 0.000055 6.131383 34 1 0 1.923283 -0.005180 4.376842 35 1 0 2.347286 -0.014413 1.961881 36 1 0 0.587061 1.034501 -0.442322 37 1 0 1.466550 -0.489894 -0.317201 38 1 0 -0.277360 -0.493100 -0.617723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510553 0.000000 3 C 2.529287 1.395980 0.000000 4 C 3.804776 2.417333 1.385225 0.000000 5 C 4.340577 2.830161 2.433347 1.405382 0.000000 6 C 3.816077 2.431762 2.782596 2.405512 1.403320 7 C 2.531442 1.396593 2.394101 2.760353 2.420821 8 H 2.728735 2.146874 3.378995 3.844892 3.396840 9 H 4.678954 3.408368 3.861918 3.384892 2.146467 10 C 5.796210 4.286181 3.728680 2.434831 1.459687 11 C 6.880768 5.381767 5.005410 3.765119 2.605989 12 C 7.266249 5.846082 5.803136 4.750179 3.395074 13 C 8.750814 7.332011 7.247790 6.128983 4.820230 14 C 9.463289 8.125292 8.222738 7.209652 5.842231 15 C 10.919599 9.580352 9.648737 8.594272 7.248090 16 C 11.631206 10.377786 10.597274 9.640088 8.256890 17 C 13.018416 11.757416 11.947119 10.954602 9.583903 18 C 13.742172 12.407656 12.451964 11.356737 10.036368 19 C 13.139317 11.742031 11.648596 10.476029 9.215524 20 C 11.771600 10.365477 10.264015 9.096775 7.831057 21 H 11.452488 10.000579 9.762894 8.526825 7.340017 22 H 13.831009 12.398654 12.201065 10.970735 9.774135 23 C 15.251187 13.918147 13.952960 12.843174 11.533072 24 H 15.719658 14.348938 14.295637 13.132806 11.865253 25 H 15.645416 14.358495 14.476737 13.418430 12.079215 26 H 15.660050 14.328888 14.361161 13.251463 11.948392 27 H 13.619903 12.419660 12.701839 11.772233 10.383641 28 H 11.176733 10.007024 10.364100 9.519102 8.115947 29 H 9.013380 7.766934 8.045401 7.175567 5.773147 30 H 9.343462 7.875874 7.610316 6.380313 5.188808 31 O 6.652048 5.343302 5.589453 4.775277 3.370934 32 H 7.816182 6.306813 5.771341 4.443306 3.480349 33 H 6.206105 4.730596 3.869676 2.484505 2.109001 34 H 4.665026 3.393616 2.136631 1.084445 2.154959 35 H 2.731829 2.150237 1.084568 2.140099 3.410186 36 H 1.093944 2.155589 3.049360 4.289574 4.826885 37 H 1.091095 2.159229 2.689556 4.054112 4.849084 38 H 1.090915 2.158017 3.385974 4.543773 4.844170 6 7 8 9 10 6 C 0.000000 7 C 1.387613 0.000000 8 H 2.135525 1.084560 0.000000 9 H 1.079326 2.148209 2.462600 0.000000 10 C 2.548642 3.797252 4.678557 2.792135 0.000000 11 C 3.255454 4.631340 5.331122 3.027436 1.352979 12 C 3.450912 4.798773 5.226136 2.763835 2.587362 13 C 4.934832 6.272501 6.642568 4.195008 3.806608 14 C 5.693536 6.935962 7.117143 4.789395 5.002146 15 C 7.148651 8.391529 8.550458 6.244202 6.309546 16 C 7.964970 9.106137 9.111731 6.975871 7.461029 17 C 9.339551 10.492317 10.497967 8.359024 8.717082 18 C 9.975966 11.212348 11.333136 9.064172 9.009749 19 C 9.328405 10.632525 10.879477 8.504180 8.071977 20 C 7.957502 9.272983 9.554847 7.155331 6.700285 21 H 7.647793 9.007724 9.407192 6.955928 6.095851 22 H 10.015870 11.353718 11.673599 9.255775 8.539736 23 C 11.486476 12.720885 12.828625 10.572681 10.478566 24 H 11.925787 13.200497 13.376521 11.059250 10.731519 25 H 11.932539 13.117640 13.149671 10.977531 11.098365 26 H 11.905208 13.134889 13.239595 10.994814 10.892247 27 H 10.029561 11.113022 11.026235 9.011395 9.602627 28 H 7.645086 8.681425 8.568515 6.605003 7.496645 29 H 5.365426 6.488092 6.517536 4.361080 5.186524 30 H 5.562585 6.940022 7.427528 4.965571 3.954979 31 O 2.921645 4.122460 4.338357 1.974701 3.087081 32 H 4.300349 5.659073 6.399668 4.113799 2.050987 33 H 3.429761 4.526737 5.500431 3.833152 1.087590 34 H 3.390848 3.844757 4.929305 4.284821 2.610160 35 H 3.867124 3.381514 4.281295 4.946443 4.574926 36 H 4.299251 3.050325 3.154132 5.120123 6.255930 37 H 4.558928 3.388896 3.708937 5.495411 6.262526 38 H 4.059583 2.691179 2.485959 4.752216 6.292849 11 12 13 14 15 11 C 0.000000 12 C 1.473028 0.000000 13 C 2.480724 1.486319 0.000000 14 C 3.731302 2.461370 1.340609 0.000000 15 C 4.986175 3.853018 2.505857 1.456778 0.000000 16 C 6.182427 4.907446 3.730514 2.458904 1.399925 17 C 7.405693 6.205750 4.925803 3.744968 2.428319 18 C 7.661213 6.648843 5.227760 4.283272 2.827319 19 C 6.720798 5.899348 4.418429 3.774934 2.420630 20 C 5.347688 4.520133 3.036548 2.514153 1.400344 21 H 4.765586 4.210729 2.764939 2.756955 2.157759 22 H 7.208556 6.564977 5.082584 4.647698 3.397443 23 C 9.126738 8.150888 6.716868 5.793760 4.337858 24 H 9.382033 8.528235 7.060678 6.281322 4.841859 25 H 9.755878 8.687819 7.304996 6.268660 4.845486 26 H 9.547171 8.585757 7.162097 6.254792 4.825327 27 H 8.318379 7.047817 5.853839 4.600538 3.404784 28 H 6.303847 4.909676 3.991407 2.651002 2.148477 29 H 4.060548 2.614769 2.071824 1.085798 2.164595 30 H 2.615856 2.209310 1.083853 2.117202 2.794049 31 O 2.394542 1.225988 2.367512 2.815220 4.269528 32 H 1.086486 2.150740 2.534481 3.874916 4.906598 33 H 2.043935 3.473770 4.486371 5.768278 6.975650 34 H 3.945483 5.162044 6.415656 7.603519 8.919543 35 H 5.900687 6.804717 8.224150 9.244727 10.657497 36 H 7.325170 7.691798 9.163666 9.855039 11.303523 37 H 7.438310 7.965569 9.448736 10.236273 11.690875 38 H 7.257037 7.455225 8.918217 9.506122 10.950658 16 17 18 19 20 16 C 0.000000 17 C 1.388346 0.000000 18 C 2.420278 1.394308 0.000000 19 C 2.764106 2.394550 1.398939 0.000000 20 C 2.399653 2.774357 2.426735 1.384799 0.000000 21 H 3.388829 3.857477 3.399191 2.134094 1.083279 22 H 3.848638 3.379621 2.149752 1.084558 2.136411 23 C 3.808881 2.529794 1.510675 2.531859 3.811246 24 H 4.547105 3.385564 2.158741 2.691761 4.056507 25 H 4.057547 2.689622 2.158318 3.389537 4.553261 26 H 4.295383 3.051870 2.156408 3.050318 4.294885 27 H 2.142011 1.084448 2.147924 3.381766 3.858763 28 H 1.084156 2.143190 3.397961 3.848247 3.383806 29 H 2.618090 4.005060 4.833816 4.585184 3.449707 30 H 4.169242 5.171174 5.181433 4.135537 2.788568 31 O 5.044181 6.417931 7.090161 6.548831 5.216671 32 H 6.221779 7.324048 7.380148 6.298128 4.977174 33 H 8.210587 9.403433 9.562103 8.515833 7.180328 34 H 10.060955 11.326364 11.604249 10.622476 9.264897 35 H 11.639442 12.980095 13.445472 12.598851 11.216831 36 H 11.993452 13.376374 14.113671 13.526331 12.165694 37 H 12.459402 13.842309 14.516291 13.856680 12.480294 38 H 11.555287 12.941645 13.749466 13.239395 11.893387 21 22 23 24 25 21 H 0.000000 22 H 2.443981 0.000000 23 C 4.665466 2.729570 0.000000 24 H 4.736626 2.487800 1.091004 0.000000 25 H 5.483708 3.710182 1.090889 1.768896 0.000000 26 H 5.106188 3.153366 1.093865 1.764065 1.764237 27 H 4.941911 4.281787 2.732076 3.710192 2.488750 28 H 4.289276 4.932784 4.672001 5.485036 4.748343 29 H 3.822237 5.542344 6.317546 6.921176 6.650483 30 H 2.152596 4.593479 6.599083 6.796518 7.302067 31 O 5.114354 7.336532 8.599187 9.089245 9.020422 32 H 4.221252 6.641639 8.787529 8.937106 9.497528 33 H 6.446317 8.863229 10.990827 11.157515 11.672484 34 H 8.587290 11.018018 13.061759 13.274644 13.698039 35 H 10.664988 13.108643 14.940202 15.252410 15.486995 36 H 11.857319 14.223218 15.619535 16.063238 15.970876 37 H 12.101130 14.505820 16.025392 16.475016 16.466115 38 H 11.660452 13.988393 15.248970 15.785465 15.602024 26 27 28 29 30 26 H 0.000000 27 H 3.161888 0.000000 28 H 5.117150 2.459780 0.000000 29 H 6.767707 4.665662 2.344105 0.000000 30 H 7.032063 6.188379 4.659177 3.053588 0.000000 31 O 9.032829 7.122129 4.777718 2.458062 3.305957 32 H 9.198209 8.309008 6.524988 4.460997 2.199194 33 H 11.393475 10.339787 8.347114 6.086229 4.391835 34 H 13.462715 12.202940 10.047439 7.712560 6.487072 35 H 15.344224 13.752781 11.430366 9.104548 8.516542 36 H 16.092469 13.962167 11.523068 9.389515 9.762274 37 H 16.401493 14.476127 12.046371 9.845357 9.969084 38 H 15.623485 13.475786 11.019550 8.955635 9.600905 31 32 33 34 35 31 O 0.000000 32 H 3.286639 0.000000 33 H 4.130436 2.225066 0.000000 34 H 5.416670 4.379317 2.182287 0.000000 35 H 6.652919 6.571856 4.510997 2.451918 0.000000 36 H 7.063492 8.254073 6.654710 5.107912 3.158925 37 H 7.447030 8.306348 6.521614 4.741054 2.489175 38 H 6.702741 8.249172 6.827079 5.479651 3.711100 36 37 38 36 H 0.000000 37 H 1.764351 0.000000 38 H 1.763960 1.769617 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.319645 -1.488192 0.011862 2 6 0 -6.039083 -0.687250 -0.008668 3 6 0 -6.065997 0.708469 -0.006553 4 6 0 -4.889071 1.438997 -0.001854 5 6 0 -3.634590 0.805454 -0.000848 6 6 0 -3.608976 -0.597627 -0.004502 7 6 0 -4.793903 -1.319705 -0.009031 8 1 0 -4.749075 -2.403324 -0.014442 9 1 0 -2.656434 -1.105172 -0.007132 10 6 0 -2.466244 1.680468 0.000344 11 6 0 -1.124551 1.506079 0.001312 12 6 0 -0.277175 0.301186 0.001035 13 6 0 1.180819 0.589966 0.002078 14 6 0 2.081239 -0.403248 0.000977 15 6 0 3.532418 -0.275656 0.001010 16 6 0 4.311450 -1.438799 0.000712 17 6 0 5.698266 -1.373755 0.004753 18 6 0 6.356696 -0.144708 0.007326 19 6 0 5.578481 1.017793 0.008950 20 6 0 4.194978 0.958022 0.005077 21 1 0 3.626334 1.880044 0.008814 22 1 0 6.068029 1.985563 0.014618 23 6 0 7.865307 -0.068590 -0.013621 24 1 0 8.220502 0.832036 0.489366 25 1 0 8.308978 -0.934618 0.479523 26 1 0 8.238031 -0.043953 -1.041731 27 1 0 6.276568 -2.291137 0.007251 28 1 0 3.819426 -2.404877 0.000957 29 1 0 1.693448 -1.417435 -0.000656 30 1 0 1.488402 1.629259 0.003636 31 8 0 -0.698273 -0.850214 -0.000382 32 1 0 -0.558480 2.433449 0.002735 33 1 0 -2.764169 2.726456 0.001190 34 1 0 -4.936891 2.522387 -0.002480 35 1 0 -7.018620 1.226914 -0.009875 36 1 0 -7.634257 -1.688014 1.040359 37 1 0 -8.128920 -0.949897 -0.483921 38 1 0 -7.189210 -2.449390 -0.487318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6073410 0.0879212 0.0834478 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1273.3741820678 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.16D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.51D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000007 -0.000011 0.000112 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.303239428 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000619636 -0.000590255 0.003391695 2 6 0.000319759 0.000078184 -0.003371137 3 6 0.000515921 0.000054550 0.001175919 4 6 0.001088853 0.000004002 -0.002333636 5 6 -0.000948268 0.000053807 0.004148818 6 6 -0.000202114 -0.000027705 -0.003757323 7 6 0.000210161 0.000053702 0.001310995 8 1 -0.000178585 -0.000117624 -0.000111038 9 1 0.000630286 0.000018221 -0.000190817 10 6 0.001335077 0.000007973 -0.003844495 11 6 0.001405987 0.000027754 0.002466754 12 6 0.001849035 -0.000058415 0.004554135 13 6 0.000944773 0.000016055 -0.003035509 14 6 -0.000614342 -0.000018438 0.002084515 15 6 0.000491453 -0.000035217 -0.002981397 16 6 -0.001840905 -0.000011401 0.001377888 17 6 0.000433307 -0.000027059 -0.000889958 18 6 -0.002005692 -0.000022904 0.002400748 19 6 0.001061718 -0.000089428 -0.000211400 20 6 -0.000954758 -0.000020725 0.002971546 21 1 -0.000477684 0.000009595 0.000142062 22 1 -0.000092133 0.000116190 0.000188177 23 6 0.002177503 0.000515940 -0.002603377 24 1 -0.000266543 -0.000134452 0.000514653 25 1 -0.000472833 -0.000172606 0.000360875 26 1 -0.000339329 -0.000223409 0.000468346 27 1 -0.000082443 0.000110051 -0.000014789 28 1 0.000140010 0.000004994 -0.000107877 29 1 0.000666752 0.000000794 -0.001051058 30 1 0.000075592 0.000001678 -0.000603925 31 8 -0.003639833 0.000025197 -0.001534215 32 1 -0.000881925 -0.000002190 -0.000444038 33 1 -0.000066573 -0.000000438 0.000995877 34 1 0.000006645 -0.000008153 0.000160143 35 1 0.000071774 -0.000113480 0.000014473 36 1 0.000075443 0.000237085 -0.000544480 37 1 0.000230947 0.000172514 -0.000513334 38 1 -0.000047398 0.000165611 -0.000583819 ------------------------------------------------------------------- Cartesian Forces: Max 0.004554135 RMS 0.001324953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006913276 RMS 0.001252441 Search for a local minimum. Step number 4 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.35D-03 DEPred=-3.57D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 8.4853D-01 5.2109D-01 Trust test= 9.38D-01 RLast= 1.74D-01 DXMaxT set to 5.21D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.01123 0.01124 0.01291 Eigenvalues --- 0.01292 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 --- 0.01771 0.01777 0.01790 0.01819 0.03293 Eigenvalues --- 0.03293 0.06877 0.06892 0.06974 0.06983 Eigenvalues --- 0.14590 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 --- 0.16002 0.16069 0.16390 0.20500 0.22000 Eigenvalues --- 0.22000 0.22006 0.22169 0.22941 0.22964 Eigenvalues --- 0.23317 0.24016 0.24388 0.24994 0.24996 Eigenvalues --- 0.24999 0.25311 0.25371 0.27621 0.28458 Eigenvalues --- 0.28519 0.28519 0.29239 0.30631 0.34735 Eigenvalues --- 0.34785 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 --- 0.34885 0.34995 0.38173 0.38180 0.38613 Eigenvalues --- 0.38856 0.41285 0.41772 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41863 0.49980 0.60295 Eigenvalues --- 0.64592 0.78168 1.93323 RFO step: Lambda=-4.92757397D-04 EMin= 2.36807905D-03 Quartic linear search produced a step of -0.00539. Iteration 1 RMS(Cart)= 0.02541238 RMS(Int)= 0.00007902 Iteration 2 RMS(Cart)= 0.00022039 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85453 -0.00179 0.00011 -0.00713 -0.00702 2.84752 R2 2.06725 0.00041 -0.00002 0.00132 0.00131 2.06856 R3 2.06187 0.00024 -0.00001 0.00073 0.00073 2.06260 R4 2.06153 0.00025 -0.00001 0.00079 0.00079 2.06232 R5 2.63802 0.00048 0.00002 0.00191 0.00192 2.63994 R6 2.63918 0.00030 0.00002 0.00138 0.00140 2.64058 R7 2.61770 -0.00037 0.00008 -0.00099 -0.00091 2.61678 R8 2.04954 0.00006 0.00000 0.00023 0.00023 2.04977 R9 2.65579 0.00217 -0.00001 0.00505 0.00504 2.66083 R10 2.04930 0.00011 0.00001 0.00024 0.00025 2.04956 R11 2.65189 0.00206 -0.00002 0.00553 0.00551 2.65740 R12 2.75841 0.00130 0.00038 -0.00292 -0.00254 2.75587 R13 2.62221 -0.00028 0.00008 -0.00144 -0.00136 2.62085 R14 2.03963 -0.00066 0.00000 0.00005 0.00005 2.03968 R15 2.04952 0.00021 0.00000 0.00062 0.00062 2.05014 R16 2.55676 0.00448 -0.00002 0.00372 0.00370 2.56046 R17 2.05525 0.00038 0.00001 0.00107 0.00108 2.05632 R18 2.78362 0.00269 0.00020 0.00535 0.00556 2.78918 R19 2.05316 -0.00068 0.00002 -0.00214 -0.00211 2.05105 R20 2.80874 -0.00026 0.00011 -0.00098 -0.00087 2.80787 R21 2.31678 0.00307 0.00002 0.00520 0.00521 2.32200 R22 2.53338 0.00219 -0.00006 0.00361 0.00355 2.53693 R23 2.04819 -0.00047 -0.00001 -0.00105 -0.00106 2.04712 R24 2.75291 0.00263 0.00041 0.00570 0.00611 2.75902 R25 2.05186 0.00063 -0.00000 0.00192 0.00192 2.05378 R26 2.64548 0.00158 0.00000 0.00422 0.00422 2.64970 R27 2.64627 0.00292 0.00004 0.00707 0.00711 2.65337 R28 2.62359 -0.00006 0.00007 -0.00045 -0.00038 2.62322 R29 2.04876 0.00005 0.00001 0.00017 0.00018 2.04893 R30 2.63486 0.00059 0.00002 0.00146 0.00149 2.63635 R31 2.04931 0.00008 0.00000 0.00029 0.00030 2.04961 R32 2.64361 0.00045 0.00001 0.00126 0.00127 2.64488 R33 2.85476 -0.00167 0.00011 -0.00669 -0.00658 2.84818 R34 2.61689 -0.00003 0.00009 -0.00040 -0.00032 2.61658 R35 2.04952 0.00014 0.00000 0.00047 0.00047 2.04999 R36 2.04710 -0.00044 -0.00002 -0.00096 -0.00097 2.04613 R37 2.06170 0.00024 -0.00001 0.00077 0.00076 2.06246 R38 2.06148 0.00025 -0.00001 0.00079 0.00078 2.06227 R39 2.06710 0.00041 -0.00002 0.00132 0.00130 2.06841 A1 1.93204 0.00032 -0.00005 0.00171 0.00165 1.93369 A2 1.94015 0.00053 -0.00008 0.00430 0.00421 1.94436 A3 1.93864 0.00056 -0.00008 0.00455 0.00446 1.94310 A4 1.87970 -0.00055 0.00009 -0.00478 -0.00470 1.87500 A5 1.87931 -0.00057 0.00009 -0.00497 -0.00488 1.87443 A6 1.89173 -0.00038 0.00005 -0.00143 -0.00140 1.89033 A7 2.11037 0.00044 -0.00003 0.00196 0.00193 2.11230 A8 2.11264 0.00030 -0.00004 0.00117 0.00114 2.11378 A9 2.06004 -0.00074 0.00007 -0.00318 -0.00311 2.05693 A10 2.10702 0.00016 -0.00002 0.00061 0.00058 2.10761 A11 2.08847 -0.00004 0.00001 -0.00007 -0.00005 2.08842 A12 2.08769 -0.00012 0.00001 -0.00054 -0.00053 2.08716 A13 2.11843 0.00140 -0.00005 0.00431 0.00427 2.12269 A14 2.08219 -0.00058 0.00002 -0.00130 -0.00128 2.08091 A15 2.08257 -0.00082 0.00003 -0.00301 -0.00298 2.07958 A16 2.05670 -0.00242 0.00007 -0.00690 -0.00682 2.04989 A17 2.03112 -0.00206 0.00000 0.00080 0.00080 2.03191 A18 2.19536 0.00448 -0.00008 0.00610 0.00602 2.20138 A19 2.09984 0.00077 -0.00001 0.00216 0.00215 2.10199 A20 2.07862 -0.00042 0.00005 -0.00276 -0.00271 2.07591 A21 2.10472 -0.00035 -0.00004 0.00060 0.00056 2.10528 A22 2.12433 0.00083 -0.00007 0.00299 0.00292 2.12725 A23 2.08210 -0.00039 0.00003 -0.00120 -0.00118 2.08093 A24 2.07675 -0.00044 0.00004 -0.00179 -0.00174 2.07501 A25 2.36952 0.00691 0.00004 0.00409 0.00413 2.37365 A26 1.93614 -0.00251 -0.00023 0.00570 0.00547 1.94160 A27 1.97753 -0.00441 0.00019 -0.00979 -0.00960 1.96793 A28 2.31297 0.00550 0.00015 -0.00093 -0.00078 2.31219 A29 1.98958 -0.00201 -0.00020 0.00567 0.00547 1.99505 A30 1.98064 -0.00348 0.00005 -0.00474 -0.00469 1.97595 A31 1.98818 0.00032 0.00018 0.00459 0.00475 1.99293 A32 2.17805 0.00273 -0.00008 0.00140 0.00131 2.17936 A33 2.11695 -0.00304 -0.00010 -0.00598 -0.00609 2.11085 A34 2.11169 0.00030 -0.00008 0.00226 0.00218 2.11387 A35 2.05407 -0.00054 0.00005 -0.00315 -0.00310 2.05097 A36 2.11742 0.00024 0.00003 0.00089 0.00092 2.11834 A37 2.21953 0.00367 -0.00016 0.01721 0.01705 2.23658 A38 2.03995 -0.00294 0.00009 -0.01566 -0.01558 2.02437 A39 2.02371 -0.00074 0.00007 -0.00154 -0.00147 2.02224 A40 2.07324 -0.00001 -0.00004 0.00059 0.00055 2.07379 A41 2.15135 0.00215 -0.00002 0.00806 0.00804 2.15939 A42 2.05859 -0.00214 0.00005 -0.00865 -0.00859 2.05000 A43 2.11407 0.00090 -0.00003 0.00405 0.00403 2.11810 A44 2.08039 -0.00062 0.00002 -0.00316 -0.00314 2.07725 A45 2.08872 -0.00027 0.00001 -0.00090 -0.00089 2.08783 A46 2.10948 0.00057 -0.00003 0.00218 0.00215 2.11163 A47 2.08639 -0.00028 0.00002 -0.00117 -0.00115 2.08525 A48 2.08731 -0.00028 0.00001 -0.00101 -0.00100 2.08631 A49 2.05986 -0.00050 0.00007 -0.00318 -0.00312 2.05674 A50 2.11294 0.00035 -0.00004 0.00202 0.00198 2.11492 A51 2.11026 0.00015 -0.00003 0.00112 0.00109 2.11135 A52 2.11753 0.00021 -0.00005 0.00094 0.00089 2.11842 A53 2.08336 -0.00027 0.00002 -0.00139 -0.00137 2.08199 A54 2.08230 0.00005 0.00003 0.00045 0.00048 2.08278 A55 2.10683 0.00096 -0.00002 0.00466 0.00463 2.11147 A56 2.09611 -0.00025 0.00003 -0.00131 -0.00128 2.09483 A57 2.08024 -0.00071 -0.00001 -0.00335 -0.00336 2.07688 A58 1.93941 0.00055 -0.00008 0.00438 0.00429 1.94370 A59 1.93894 0.00057 -0.00008 0.00451 0.00442 1.94336 A60 1.93311 0.00036 -0.00006 0.00209 0.00203 1.93515 A61 1.89075 -0.00041 0.00005 -0.00179 -0.00176 1.88899 A62 1.87947 -0.00057 0.00009 -0.00496 -0.00487 1.87460 A63 1.87988 -0.00057 0.00009 -0.00487 -0.00479 1.87509 D1 -1.56341 0.00001 -0.00003 -0.00115 -0.00118 -1.56459 D2 1.56040 -0.00002 0.00004 -0.00389 -0.00385 1.55655 D3 0.52493 -0.00012 -0.00001 -0.00321 -0.00322 0.52171 D4 -2.63444 -0.00015 0.00006 -0.00595 -0.00589 -2.64034 D5 2.63290 0.00014 -0.00006 0.00100 0.00095 2.63384 D6 -0.52648 0.00011 0.00002 -0.00174 -0.00172 -0.52820 D7 3.12180 -0.00007 0.00008 -0.00526 -0.00519 3.11661 D8 -0.02114 -0.00009 0.00008 -0.00619 -0.00610 -0.02724 D9 -0.00254 -0.00005 0.00001 -0.00265 -0.00264 -0.00518 D10 3.13772 -0.00007 0.00001 -0.00357 -0.00355 3.13416 D11 -3.12189 0.00008 -0.00008 0.00552 0.00544 -3.11645 D12 0.02128 0.00009 -0.00008 0.00606 0.00597 0.02725 D13 0.00242 0.00006 -0.00001 0.00291 0.00290 0.00532 D14 -3.13760 0.00007 -0.00002 0.00345 0.00343 -3.13416 D15 0.00149 0.00001 -0.00000 0.00022 0.00021 0.00170 D16 3.13928 0.00001 0.00001 0.00034 0.00035 3.13963 D17 -3.13877 0.00002 -0.00001 0.00114 0.00112 -3.13764 D18 -0.00097 0.00003 0.00000 0.00126 0.00126 0.00029 D19 -0.00022 0.00003 -0.00000 0.00202 0.00201 0.00180 D20 3.13861 0.00003 0.00001 0.00082 0.00084 3.13945 D21 -3.13801 0.00003 -0.00001 0.00189 0.00188 -3.13613 D22 0.00082 0.00002 -0.00000 0.00070 0.00070 0.00151 D23 0.00008 -0.00003 0.00000 -0.00177 -0.00177 -0.00169 D24 3.13807 -0.00002 0.00001 -0.00132 -0.00131 3.13676 D25 -3.13846 -0.00001 -0.00001 -0.00044 -0.00045 -3.13891 D26 -0.00047 -0.00000 0.00000 0.00001 0.00001 -0.00046 D27 -3.14138 0.00000 0.00000 -0.00124 -0.00124 3.14056 D28 0.00091 0.00001 -0.00000 -0.00121 -0.00121 -0.00030 D29 -0.00281 -0.00002 0.00001 -0.00257 -0.00256 -0.00537 D30 3.13949 -0.00002 0.00001 -0.00253 -0.00253 3.13696 D31 -0.00122 -0.00002 0.00000 -0.00070 -0.00069 -0.00191 D32 3.13880 -0.00002 0.00001 -0.00123 -0.00122 3.13758 D33 -3.13915 -0.00002 -0.00001 -0.00114 -0.00115 -3.14031 D34 0.00087 -0.00003 -0.00000 -0.00168 -0.00168 -0.00081 D35 0.00047 -0.00000 -0.00000 -0.00004 -0.00004 0.00043 D36 -3.14091 -0.00000 -0.00000 -0.00003 -0.00003 -3.14094 D37 3.14135 -0.00000 0.00000 -0.00007 -0.00007 3.14128 D38 -0.00004 -0.00000 0.00000 -0.00006 -0.00006 -0.00010 D39 3.14130 0.00001 0.00000 0.00461 0.00462 -3.13726 D40 0.00014 -0.00001 -0.00000 -0.00454 -0.00455 -0.00441 D41 -0.00050 0.00001 0.00000 0.00460 0.00461 0.00412 D42 3.14152 -0.00001 -0.00000 -0.00455 -0.00456 3.13696 D43 -3.14073 -0.00001 -0.00001 -0.00397 -0.00396 3.13849 D44 0.00074 -0.00001 -0.00000 -0.00401 -0.00400 -0.00326 D45 0.00045 0.00001 -0.00000 0.00482 0.00481 0.00526 D46 -3.14126 0.00001 -0.00000 0.00479 0.00477 -3.13649 D47 3.14093 -0.00000 0.00000 -0.00009 -0.00009 3.14084 D48 -0.00004 -0.00000 -0.00000 -0.00007 -0.00007 -0.00012 D49 -0.00053 -0.00000 0.00000 -0.00005 -0.00005 -0.00058 D50 -3.14151 -0.00000 -0.00000 -0.00004 -0.00004 -3.14154 D51 3.14080 -0.00001 0.00000 -0.00030 -0.00030 3.14050 D52 0.00241 0.00001 -0.00001 0.00079 0.00078 0.00319 D53 -0.00141 -0.00001 0.00000 -0.00032 -0.00032 -0.00172 D54 -3.13980 0.00001 -0.00001 0.00077 0.00076 -3.13903 D55 -3.13821 -0.00002 -0.00001 -0.00063 -0.00064 -3.13885 D56 -0.00052 -0.00002 0.00000 -0.00064 -0.00064 -0.00116 D57 0.00035 -0.00003 0.00000 -0.00162 -0.00162 -0.00127 D58 3.13804 -0.00003 0.00001 -0.00163 -0.00162 3.13642 D59 3.13819 0.00001 0.00001 0.00050 0.00051 3.13870 D60 0.00043 0.00002 -0.00000 0.00074 0.00074 0.00117 D61 -0.00023 0.00003 -0.00000 0.00156 0.00156 0.00133 D62 -3.13799 0.00003 -0.00001 0.00180 0.00179 -3.13620 D63 -0.00160 -0.00001 0.00000 -0.00040 -0.00040 -0.00199 D64 3.13859 -0.00002 0.00001 -0.00116 -0.00115 3.13744 D65 -3.13926 -0.00001 -0.00001 -0.00038 -0.00039 -3.13966 D66 0.00092 -0.00002 -0.00000 -0.00114 -0.00115 -0.00023 D67 0.00262 0.00005 -0.00001 0.00244 0.00243 0.00505 D68 -3.12201 0.00008 -0.00007 0.00556 0.00548 -3.11652 D69 -3.13756 0.00006 -0.00002 0.00320 0.00319 -3.13438 D70 0.02100 0.00009 -0.00008 0.00632 0.00623 0.02723 D71 -0.00251 -0.00005 0.00001 -0.00250 -0.00249 -0.00500 D72 3.13772 -0.00006 0.00001 -0.00335 -0.00334 3.13438 D73 3.12215 -0.00008 0.00007 -0.00560 -0.00553 3.11662 D74 -0.02081 -0.00009 0.00008 -0.00646 -0.00637 -0.02718 D75 -2.62892 -0.00011 0.00004 0.00501 0.00504 -2.62388 D76 -0.52250 0.00012 -0.00001 0.00877 0.00876 -0.51374 D77 1.56598 0.00001 0.00002 0.00698 0.00700 1.57298 D78 0.53013 -0.00008 -0.00003 0.00826 0.00822 0.53835 D79 2.63655 0.00016 -0.00007 0.01202 0.01195 2.64850 D80 -1.55815 0.00005 -0.00005 0.01023 0.01018 -1.54797 D81 0.00134 0.00001 -0.00000 0.00051 0.00051 0.00185 D82 3.13914 0.00001 0.00001 0.00028 0.00028 3.13942 D83 -3.13889 0.00003 -0.00001 0.00136 0.00135 -3.13753 D84 -0.00109 0.00002 0.00000 0.00113 0.00113 0.00004 Item Value Threshold Converged? Maximum Force 0.006913 0.000450 NO RMS Force 0.001252 0.000300 NO Maximum Displacement 0.104292 0.001800 NO RMS Displacement 0.025395 0.001200 NO Predicted change in Energy=-2.468586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517265 0.015074 -0.089727 2 6 0 0.266728 -0.013008 1.395874 3 6 0 1.327281 -0.007990 2.305162 4 6 0 1.090342 -0.004171 3.669476 5 6 0 -0.217287 -0.007215 4.191686 6 6 0 -1.282086 -0.016563 3.273199 7 6 0 -1.033017 -0.020424 1.908860 8 1 0 -1.873284 -0.031462 1.222703 9 1 0 -2.294507 -0.023641 3.647301 10 6 0 -0.335533 -0.005451 5.645226 11 6 0 -1.352674 -0.006136 6.540371 12 6 0 -2.820084 -0.009578 6.381702 13 6 0 -3.571056 -0.003161 7.663802 14 6 0 -4.913425 -0.001768 7.681533 15 6 0 -5.799986 0.003378 8.841538 16 6 0 -7.186488 0.005318 8.632583 17 6 0 -8.077430 0.013437 9.697059 18 6 0 -7.621292 0.017582 11.015470 19 6 0 -6.238002 0.019543 11.228580 20 6 0 -5.345479 0.011544 10.170021 21 1 0 -4.283114 0.015457 10.379168 22 1 0 -5.857554 0.029588 12.244436 23 6 0 -8.584575 -0.005926 12.174421 24 1 0 -8.169670 0.502177 13.046690 25 1 0 -9.529005 0.475860 11.915813 26 1 0 -8.811790 -1.034471 12.471940 27 1 0 -9.144020 0.018644 9.500268 28 1 0 -7.565269 0.004051 7.616650 29 1 0 -5.402509 -0.005476 6.710994 30 1 0 -2.994931 0.000185 8.581183 31 8 0 -3.410106 -0.008229 5.303883 32 1 0 -1.034586 -0.003477 7.578078 33 1 0 0.643357 -0.002216 6.120470 34 1 0 1.932272 -0.002167 4.353189 35 1 0 2.348272 -0.009197 1.938928 36 1 0 0.569420 1.045441 -0.455585 37 1 0 1.461358 -0.470222 -0.343701 38 1 0 -0.283490 -0.485330 -0.636892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506841 0.000000 3 C 2.528271 1.396998 0.000000 4 C 3.802683 2.418199 1.384741 0.000000 5 C 4.344026 2.837405 2.438168 1.408050 0.000000 6 C 3.814176 2.433759 2.783157 2.405328 1.406237 7 C 2.529622 1.397335 2.393369 2.758385 2.424229 8 H 2.727520 2.147086 3.378740 3.843243 3.399672 9 H 4.676852 3.410126 3.862503 3.384978 2.147433 10 C 5.798050 4.291826 3.731083 2.436536 1.458343 11 C 6.888782 5.393362 5.011901 3.769663 2.608721 12 C 7.281340 5.864034 5.815395 4.758952 3.401578 13 C 8.765382 7.349530 7.260078 6.138669 4.827356 14 C 9.480779 8.145159 8.237221 7.220929 5.850878 15 C 10.939621 9.604333 9.670692 8.615504 7.265520 16 C 11.637294 10.388489 10.607577 9.650825 8.263866 17 C 13.024975 11.770103 11.961989 10.971786 9.596426 18 C 13.768134 12.440193 12.487877 11.395466 10.068959 19 C 13.180961 11.789601 11.698788 10.528306 9.261080 20 C 11.816693 10.415524 10.314171 9.147520 7.876497 21 H 11.517005 10.069828 9.831920 8.596184 7.403810 22 H 13.884168 12.457927 12.264274 11.036500 9.831620 23 C 15.272631 13.947139 13.987393 12.881696 11.564410 24 H 15.756446 14.393740 14.346873 13.188493 11.912640 25 H 15.661190 14.382785 14.507159 13.453737 12.107997 26 H 15.682101 14.357650 14.395061 13.288984 11.978454 27 H 13.612806 12.419517 12.705055 11.778830 10.385966 28 H 11.167620 10.001926 10.358064 9.513140 8.106994 29 H 9.016316 7.771152 8.043720 7.169933 5.764845 30 H 9.355235 7.890960 7.620368 6.388609 5.194521 31 O 6.672018 5.365786 5.606707 4.788040 3.380988 32 H 7.823287 6.317686 5.777722 4.448874 3.483625 33 H 6.211501 4.739597 3.876126 2.491419 2.112094 34 H 4.662837 3.394093 2.135523 1.084579 2.155623 35 H 2.732877 2.151221 1.084690 2.139442 3.414237 36 H 1.094635 2.154028 3.050540 4.288260 4.829505 37 H 1.091479 2.159237 2.692232 4.057148 4.858185 38 H 1.091330 2.158232 3.387938 4.545738 4.852643 6 7 8 9 10 6 C 0.000000 7 C 1.386892 0.000000 8 H 2.134073 1.084888 0.000000 9 H 1.079351 2.147917 2.460928 0.000000 10 C 2.553939 3.800940 4.682314 2.798145 0.000000 11 C 3.267951 4.642550 5.343151 3.042566 1.354939 12 C 3.468181 4.816642 5.245205 2.784488 2.591411 13 C 4.951460 6.289777 6.661155 4.214531 3.813563 14 C 5.711415 6.955693 7.138615 4.809806 5.010355 15 C 7.170651 8.413477 8.571281 6.266515 6.330620 16 C 7.974048 9.114511 9.117994 6.984651 7.473955 17 C 9.351127 10.501473 10.502768 8.369177 8.738116 18 C 10.006471 11.239980 11.355187 9.092098 9.051096 19 C 9.372860 10.674767 10.916545 8.545689 8.124876 20 C 8.004881 9.319074 9.597526 7.201080 6.750824 21 H 7.713754 9.072515 9.468386 7.019552 6.163930 22 H 10.070757 11.406261 11.719929 9.306388 8.604854 23 C 11.513393 12.743939 12.844540 10.596086 10.520318 24 H 11.967834 13.238436 13.406563 11.096961 10.789489 25 H 11.956126 13.136484 13.160929 10.997988 11.138755 26 H 11.931028 13.157365 13.254970 11.016851 10.932056 27 H 10.029340 11.109428 11.017450 9.009708 9.615164 28 H 7.638349 8.674663 8.560521 6.598290 7.493710 29 H 5.366232 6.492548 6.525140 4.364197 5.177848 30 H 5.577528 6.954813 7.443542 4.983407 3.961347 31 O 2.941465 4.144500 4.361008 1.997263 3.093465 32 H 4.312008 5.669243 6.410537 4.127809 2.055382 33 H 3.437221 4.533014 5.506583 3.840321 1.088160 34 H 3.390971 3.842917 4.927783 4.285370 2.610040 35 H 3.867794 3.381441 4.281940 4.947135 4.575967 36 H 4.296481 3.048683 3.153279 5.116511 6.256453 37 H 4.562264 3.390908 3.710251 5.498550 6.269934 38 H 4.062726 2.694213 2.488279 4.755172 6.300635 11 12 13 14 15 11 C 0.000000 12 C 1.475968 0.000000 13 C 2.486629 1.485860 0.000000 14 C 3.739147 2.464081 1.342487 0.000000 15 C 5.007400 3.864037 2.520960 1.460010 0.000000 16 C 6.197650 4.912450 3.742988 2.464013 1.402160 17 C 7.428823 6.215449 4.943866 3.751466 2.432851 18 C 7.702120 6.672641 5.257235 4.295119 2.836077 19 C 6.770997 5.930872 4.452052 3.786357 2.426950 20 C 5.396033 4.552959 3.070820 2.525752 1.404105 21 H 4.829525 4.256855 2.807238 2.770347 2.159943 22 H 7.268534 6.602985 5.119703 4.659661 3.403485 23 C 9.167493 8.172207 6.743965 5.802017 4.343055 24 H 9.437268 8.561661 7.097754 6.296190 4.852577 25 H 9.796943 8.710434 7.335273 6.281786 4.855923 26 H 9.585375 8.604763 7.186591 6.261927 4.829897 27 H 8.334668 7.051129 5.867795 4.605014 3.408331 28 H 6.305142 4.903270 3.994498 2.652644 2.148621 29 H 4.053428 2.603338 2.064477 1.086813 2.167322 30 H 2.619535 2.206441 1.083291 2.118960 2.817114 31 O 2.400403 1.228748 2.365406 2.813047 4.269270 32 H 1.085367 2.149268 2.537917 3.880218 4.930052 33 H 2.039723 3.473287 4.488112 5.771893 6.994349 34 H 3.946473 5.167186 6.422365 7.611927 8.940533 35 H 5.905107 6.815435 8.234844 9.257960 10.678966 36 H 7.331006 7.703914 9.174287 9.867670 11.317762 37 H 7.451482 7.985861 9.469077 10.259712 11.718363 38 H 7.272268 7.478055 8.941034 9.532383 10.977760 16 17 18 19 20 16 C 0.000000 17 C 1.388147 0.000000 18 C 2.422263 1.395094 0.000000 19 C 2.763879 2.393551 1.399610 0.000000 20 C 2.398556 2.772589 2.427785 1.384633 0.000000 21 H 3.388251 3.855140 3.398281 2.131456 1.082764 22 H 3.848654 3.378941 2.149714 1.084807 2.136760 23 C 3.807807 2.528813 1.507194 2.530152 3.809155 24 H 4.549491 3.386356 2.159029 2.696257 4.061034 25 H 4.060591 2.691427 2.158705 3.392818 4.556892 26 H 4.296910 3.055710 2.155321 3.046519 4.290488 27 H 2.141259 1.084606 2.148148 3.381125 3.857141 28 H 1.084249 2.142544 3.399308 3.848105 3.383375 29 H 2.622060 4.009007 4.842731 4.594263 3.459539 30 H 4.191875 5.203571 5.227740 4.186478 2.837184 31 O 5.034033 6.409709 7.096265 6.565044 5.236923 32 H 6.241630 7.354727 7.429724 6.356275 5.030129 33 H 8.222970 9.425728 9.605511 8.570086 7.229469 34 H 10.072986 11.346863 11.647186 10.678242 9.316726 35 H 11.649759 12.995552 13.482453 12.650003 11.266994 36 H 11.992946 13.375694 14.132563 13.561459 12.204855 37 H 12.473373 13.857823 14.552087 13.908188 12.534093 38 H 11.567855 12.953177 13.779470 13.285351 11.944036 21 22 23 24 25 21 H 0.000000 22 H 2.440960 0.000000 23 C 4.661111 2.728151 0.000000 24 H 4.738976 2.492555 1.091407 0.000000 25 H 5.485675 3.713045 1.091304 1.768437 0.000000 26 H 5.098132 3.148252 1.094554 1.761802 1.762037 27 H 4.939725 4.281523 2.732155 3.709484 2.488396 28 H 4.290008 4.932884 4.670370 5.486234 4.749912 29 H 3.835229 5.552231 6.322545 6.932239 6.659564 30 H 2.211877 4.649183 6.644962 6.853516 7.351201 31 O 5.149876 7.359532 8.601129 9.103023 9.021801 32 H 4.289452 6.710962 8.839044 9.003934 9.549914 33 H 6.512061 8.931171 11.036533 11.220356 11.717146 34 H 8.657006 11.088471 13.106325 13.337187 13.739820 35 H 10.733757 13.173481 14.976397 15.305914 15.519125 36 H 11.916368 14.269845 15.633875 16.092802 15.979802 37 H 12.174348 14.569745 16.057388 16.522858 16.491781 38 H 11.730360 14.045068 15.273100 15.824267 15.619662 26 27 28 29 30 26 H 0.000000 27 H 3.170214 0.000000 28 H 5.119197 2.457781 0.000000 29 H 6.772778 4.666856 2.344746 0.000000 30 H 7.074204 6.217424 4.671009 3.048617 0.000000 31 O 9.033958 7.105501 4.755462 2.439188 3.303503 32 H 9.246499 8.334160 6.530800 4.453154 2.202086 33 H 11.437068 10.354527 8.343868 6.074638 4.392295 34 H 13.506096 12.213808 10.042584 7.704431 6.492555 35 H 15.379939 13.756723 11.424316 9.102046 8.524638 36 H 16.107577 13.947195 11.507329 9.387663 9.770380 37 H 16.434616 14.478148 12.044588 9.853800 9.986658 38 H 15.648480 13.473122 11.017475 8.968057 9.620839 31 32 33 34 35 31 O 0.000000 32 H 3.288628 0.000000 33 H 4.134902 2.222637 0.000000 34 H 5.426311 4.382027 2.187369 0.000000 35 H 6.669471 6.576000 4.515759 2.449849 0.000000 36 H 7.079429 8.259104 6.659395 5.106775 3.163901 37 H 7.472603 8.318784 6.532508 4.743586 2.491898 38 H 6.730242 8.263296 6.837718 5.481236 3.713182 36 37 38 36 H 0.000000 37 H 1.762188 0.000000 38 H 1.761699 1.769374 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.326702 -1.504768 0.022649 2 6 0 -6.052618 -0.700758 -0.006437 3 6 0 -6.082279 0.695915 -0.001013 4 6 0 -4.907613 1.429167 0.001878 5 6 0 -3.646464 0.802997 -0.002541 6 6 0 -3.620831 -0.602973 -0.012293 7 6 0 -4.803604 -1.327203 -0.015217 8 1 0 -4.754578 -2.410923 -0.026593 9 1 0 -2.666916 -1.107928 -0.020420 10 6 0 -2.484463 1.684199 -0.001653 11 6 0 -1.139126 1.523191 -0.003669 12 6 0 -0.278800 0.323899 -0.008258 13 6 0 1.177395 0.619280 -0.003156 14 6 0 2.085790 -0.369199 -0.002899 15 6 0 3.541422 -0.256277 0.000883 16 6 0 4.310325 -1.428813 0.001771 17 6 0 5.697694 -1.382862 0.008575 18 6 0 6.375966 -0.163755 0.012399 19 6 0 5.612304 1.009156 0.015407 20 6 0 4.228289 0.968329 0.008722 21 1 0 3.675689 1.899452 0.013415 22 1 0 6.115598 1.970095 0.025229 23 6 0 7.881948 -0.108701 -0.012537 24 1 0 8.255744 0.782028 0.495449 25 1 0 8.319508 -0.985055 0.468595 26 1 0 8.254189 -0.079334 -1.041431 27 1 0 6.262329 -2.308895 0.012992 28 1 0 3.805870 -2.388562 0.000729 29 1 0 1.688716 -1.380872 -0.006499 30 1 0 1.476812 1.660365 0.000184 31 8 0 -0.688499 -0.834533 -0.006830 32 1 0 -0.577970 2.452233 -0.001298 33 1 0 -2.783108 2.730569 0.002150 34 1 0 -4.959578 2.512498 0.004224 35 1 0 -7.036054 1.212505 -0.001168 36 1 0 -7.633124 -1.710159 1.053255 37 1 0 -8.146005 -0.970487 -0.461718 38 1 0 -7.200920 -2.466223 -0.478134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5996976 0.0874692 0.0830203 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1271.3343924737 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.18D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.65D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000088 -0.000009 0.000019 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.303494206 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143454 -0.000252493 0.000791171 2 6 0.000080980 0.000093070 -0.000625716 3 6 -0.000066583 0.000002196 0.000367372 4 6 -0.000025798 -0.000009716 -0.000430963 5 6 -0.000086878 -0.000022132 0.000333920 6 6 0.000682447 -0.000042707 -0.000778448 7 6 0.000104713 0.000015534 0.000415686 8 1 -0.000032853 -0.000015214 -0.000003825 9 1 0.000230451 0.000020968 -0.000141220 10 6 0.000155323 -0.000006186 -0.000927552 11 6 -0.000820560 -0.000341315 0.000186781 12 6 0.000082886 0.001100061 0.000673066 13 6 -0.000173937 -0.000306981 -0.000251427 14 6 -0.000630296 -0.000037983 0.001103346 15 6 0.000443939 0.000050055 -0.000683512 16 6 -0.000011815 0.000018297 0.000182013 17 6 0.000319871 0.000022183 -0.000232086 18 6 -0.000461764 -0.000107937 0.000362758 19 6 0.000287901 -0.000040552 -0.000283696 20 6 -0.000216978 0.000011209 0.000000121 21 1 0.000240063 0.000003396 -0.000082673 22 1 0.000037959 0.000011114 -0.000049887 23 6 0.000483853 0.000236987 -0.000641133 24 1 -0.000056009 -0.000007041 0.000135285 25 1 -0.000117262 -0.000054071 0.000081359 26 1 -0.000055626 -0.000107935 0.000124566 27 1 0.000019504 0.000007911 -0.000053477 28 1 -0.000018159 0.000001511 -0.000047006 29 1 -0.000016614 -0.000007165 -0.000228636 30 1 0.000167939 -0.000022121 0.000292546 31 8 -0.000450034 -0.000417311 0.000718124 32 1 -0.000096546 -0.000021421 0.000010509 33 1 0.000059397 0.000048479 -0.000051002 34 1 0.000031641 -0.000006320 0.000094290 35 1 -0.000007306 -0.000009462 0.000051505 36 1 0.000011347 0.000116363 -0.000141037 37 1 0.000063349 0.000043821 -0.000130510 38 1 -0.000015092 0.000032912 -0.000140613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103346 RMS 0.000317919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003559745 RMS 0.000514049 Search for a local minimum. Step number 5 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.55D-04 DEPred=-2.47D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 8.7636D-01 1.5962D-01 Trust test= 1.03D+00 RLast= 5.32D-02 DXMaxT set to 5.21D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00247 0.01121 0.01124 0.01288 Eigenvalues --- 0.01289 0.01758 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 --- 0.01768 0.01778 0.01781 0.01823 0.03292 Eigenvalues --- 0.03293 0.06784 0.06835 0.06946 0.06959 Eigenvalues --- 0.13885 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 0.16002 Eigenvalues --- 0.16043 0.16080 0.16395 0.20653 0.22000 Eigenvalues --- 0.22004 0.22032 0.22204 0.22934 0.22984 Eigenvalues --- 0.23287 0.24060 0.24357 0.24990 0.24994 Eigenvalues --- 0.25015 0.25169 0.25714 0.27507 0.28495 Eigenvalues --- 0.28519 0.28541 0.29680 0.32357 0.34725 Eigenvalues --- 0.34740 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 0.34815 Eigenvalues --- 0.34915 0.35397 0.38160 0.38166 0.38681 Eigenvalues --- 0.39931 0.41083 0.41774 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.42113 0.49126 0.60585 Eigenvalues --- 0.65151 0.75935 1.71749 RFO step: Lambda=-1.85897363D-04 EMin= 2.32129421D-03 Quartic linear search produced a step of 0.04430. Iteration 1 RMS(Cart)= 0.07847383 RMS(Int)= 0.00105422 Iteration 2 RMS(Cart)= 0.00380075 RMS(Int)= 0.00050400 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00050400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84752 -0.00039 -0.00031 -0.00416 -0.00447 2.84305 R2 2.06856 0.00016 0.00006 0.00098 0.00104 2.06960 R3 2.06260 0.00007 0.00003 0.00047 0.00050 2.06310 R4 2.06232 0.00007 0.00003 0.00050 0.00054 2.06285 R5 2.63994 -0.00010 0.00009 0.00091 0.00099 2.64094 R6 2.64058 -0.00011 0.00006 0.00064 0.00071 2.64129 R7 2.61678 -0.00033 -0.00004 -0.00110 -0.00115 2.61564 R8 2.04977 -0.00002 0.00001 0.00004 0.00005 2.04981 R9 2.66083 0.00010 0.00022 0.00184 0.00207 2.66290 R10 2.04956 0.00008 0.00001 0.00033 0.00034 2.04990 R11 2.65740 -0.00016 0.00024 0.00173 0.00197 2.65938 R12 2.75587 0.00040 -0.00011 -0.00268 -0.00279 2.75308 R13 2.62085 -0.00025 -0.00006 -0.00139 -0.00145 2.61940 R14 2.03968 -0.00027 0.00000 0.00023 0.00023 2.03991 R15 2.05014 0.00003 0.00003 0.00031 0.00034 2.05048 R16 2.56046 0.00165 0.00016 0.00236 0.00253 2.56299 R17 2.05632 0.00003 0.00005 0.00048 0.00052 2.05685 R18 2.78918 0.00000 0.00025 0.00016 0.00041 2.78958 R19 2.05105 -0.00002 -0.00009 -0.00085 -0.00095 2.05010 R20 2.80787 -0.00036 -0.00004 -0.00146 -0.00150 2.80637 R21 2.32200 -0.00041 0.00023 0.00175 0.00198 2.32398 R22 2.53693 -0.00025 0.00016 0.00089 0.00104 2.53798 R23 2.04712 0.00034 -0.00005 0.00078 0.00074 2.04786 R24 2.75902 -0.00149 0.00027 -0.00449 -0.00422 2.75480 R25 2.05378 0.00021 0.00008 0.00136 0.00145 2.05523 R26 2.64970 -0.00027 0.00019 0.00093 0.00112 2.65081 R27 2.65337 -0.00035 0.00031 0.00158 0.00189 2.65526 R28 2.62322 -0.00036 -0.00002 -0.00108 -0.00110 2.62212 R29 2.04893 0.00005 0.00001 0.00024 0.00024 2.04918 R30 2.63635 0.00006 0.00007 0.00083 0.00090 2.63724 R31 2.04961 -0.00001 0.00001 0.00011 0.00012 2.04973 R32 2.64488 0.00018 0.00006 0.00109 0.00114 2.64602 R33 2.84818 -0.00039 -0.00029 -0.00401 -0.00430 2.84389 R34 2.61658 -0.00036 -0.00001 -0.00109 -0.00110 2.61547 R35 2.04999 -0.00003 0.00002 0.00010 0.00012 2.05010 R36 2.04613 0.00022 -0.00004 0.00046 0.00042 2.04654 R37 2.06246 0.00008 0.00003 0.00055 0.00058 2.06304 R38 2.06227 0.00006 0.00003 0.00048 0.00051 2.06278 R39 2.06841 0.00015 0.00006 0.00095 0.00101 2.06942 A1 1.93369 0.00006 0.00007 0.00089 0.00096 1.93465 A2 1.94436 0.00014 0.00019 0.00266 0.00284 1.94720 A3 1.94310 0.00013 0.00020 0.00273 0.00292 1.94602 A4 1.87500 -0.00013 -0.00021 -0.00285 -0.00306 1.87194 A5 1.87443 -0.00013 -0.00022 -0.00299 -0.00320 1.87123 A6 1.89033 -0.00009 -0.00006 -0.00086 -0.00093 1.88941 A7 2.11230 0.00018 0.00009 0.00131 0.00140 2.11369 A8 2.11378 0.00011 0.00005 0.00063 0.00068 2.11447 A9 2.05693 -0.00028 -0.00014 -0.00195 -0.00209 2.05484 A10 2.10761 0.00002 0.00003 0.00041 0.00043 2.10804 A11 2.08842 0.00004 -0.00000 0.00019 0.00019 2.08861 A12 2.08716 -0.00006 -0.00002 -0.00060 -0.00062 2.08654 A13 2.12269 0.00038 0.00019 0.00209 0.00228 2.12497 A14 2.08091 -0.00014 -0.00006 -0.00034 -0.00040 2.08051 A15 2.07958 -0.00025 -0.00013 -0.00175 -0.00188 2.07770 A16 2.04989 -0.00055 -0.00030 -0.00327 -0.00358 2.04631 A17 2.03191 -0.00133 0.00004 -0.00044 -0.00041 2.03151 A18 2.20138 0.00188 0.00027 0.00372 0.00398 2.20536 A19 2.10199 0.00026 0.00010 0.00123 0.00133 2.10332 A20 2.07591 -0.00008 -0.00012 -0.00152 -0.00164 2.07427 A21 2.10528 -0.00019 0.00002 0.00029 0.00032 2.10560 A22 2.12725 0.00017 0.00013 0.00149 0.00161 2.12886 A23 2.08093 -0.00006 -0.00005 -0.00047 -0.00053 2.08040 A24 2.07501 -0.00010 -0.00008 -0.00101 -0.00109 2.07392 A25 2.37365 0.00356 0.00018 0.00402 0.00420 2.37785 A26 1.94160 -0.00185 0.00024 0.00070 0.00094 1.94254 A27 1.96793 -0.00171 -0.00043 -0.00471 -0.00514 1.96279 A28 2.31219 0.00306 -0.00003 0.00089 0.00085 2.31305 A29 1.99505 -0.00143 0.00024 0.00200 0.00225 1.99729 A30 1.97595 -0.00163 -0.00021 -0.00289 -0.00310 1.97285 A31 1.99293 -0.00046 0.00021 0.00222 -0.00151 1.99142 A32 2.17936 0.00109 0.00006 0.00029 -0.00362 2.17574 A33 2.11085 -0.00063 -0.00027 -0.00125 -0.00548 2.10537 A34 2.11387 -0.00023 0.00010 -0.00003 0.00007 2.11394 A35 2.05097 0.00013 -0.00014 -0.00033 -0.00047 2.05050 A36 2.11834 0.00010 0.00004 0.00036 0.00040 2.11874 A37 2.23658 -0.00036 0.00076 0.00420 0.00495 2.24153 A38 2.02437 0.00009 -0.00069 -0.00527 -0.00596 2.01841 A39 2.02224 0.00027 -0.00006 0.00107 0.00101 2.02324 A40 2.07379 0.00018 0.00002 0.00134 0.00136 2.07515 A41 2.15939 -0.00048 0.00036 0.00057 0.00093 2.16031 A42 2.05000 0.00030 -0.00038 -0.00191 -0.00229 2.04771 A43 2.11810 -0.00012 0.00018 0.00078 0.00096 2.11906 A44 2.07725 0.00006 -0.00014 -0.00079 -0.00093 2.07632 A45 2.08783 0.00006 -0.00004 0.00001 -0.00003 2.08780 A46 2.11163 0.00002 0.00010 0.00101 0.00111 2.11274 A47 2.08525 -0.00007 -0.00005 -0.00094 -0.00099 2.08425 A48 2.08631 0.00005 -0.00004 -0.00007 -0.00011 2.08619 A49 2.05674 -0.00009 -0.00014 -0.00147 -0.00161 2.05513 A50 2.11492 0.00006 0.00009 0.00099 0.00108 2.11600 A51 2.11135 0.00002 0.00005 0.00048 0.00053 2.11188 A52 2.11842 -0.00002 0.00004 0.00041 0.00044 2.11887 A53 2.08199 0.00006 -0.00006 -0.00015 -0.00021 2.08178 A54 2.08278 -0.00005 0.00002 -0.00026 -0.00024 2.08254 A55 2.11147 -0.00009 0.00021 0.00118 0.00138 2.11285 A56 2.09483 -0.00008 -0.00006 -0.00127 -0.00133 2.09350 A57 2.07688 0.00018 -0.00015 0.00010 -0.00005 2.07683 A58 1.94370 0.00012 0.00019 0.00258 0.00276 1.94647 A59 1.94336 0.00015 0.00020 0.00281 0.00300 1.94636 A60 1.93515 0.00005 0.00009 0.00099 0.00108 1.93623 A61 1.88899 -0.00010 -0.00008 -0.00103 -0.00111 1.88788 A62 1.87460 -0.00013 -0.00022 -0.00299 -0.00321 1.87139 A63 1.87509 -0.00012 -0.00021 -0.00279 -0.00300 1.87209 D1 -1.56459 -0.00001 -0.00005 -0.00376 -0.00382 -1.56841 D2 1.55655 -0.00001 -0.00017 -0.00394 -0.00411 1.55244 D3 0.52171 -0.00004 -0.00014 -0.00502 -0.00516 0.51655 D4 -2.64034 -0.00004 -0.00026 -0.00519 -0.00546 -2.64580 D5 2.63384 0.00003 0.00004 -0.00239 -0.00234 2.63150 D6 -0.52820 0.00003 -0.00008 -0.00256 -0.00264 -0.53084 D7 3.11661 0.00000 -0.00023 -0.00151 -0.00174 3.11487 D8 -0.02724 -0.00000 -0.00027 -0.00214 -0.00241 -0.02965 D9 -0.00518 -0.00001 -0.00012 -0.00136 -0.00148 -0.00666 D10 3.13416 -0.00001 -0.00016 -0.00199 -0.00215 3.13201 D11 -3.11645 -0.00000 0.00024 0.00173 0.00198 -3.11447 D12 0.02725 -0.00000 0.00026 0.00200 0.00227 0.02952 D13 0.00532 0.00001 0.00013 0.00160 0.00173 0.00705 D14 -3.13416 0.00001 0.00015 0.00187 0.00202 -3.13214 D15 0.00170 -0.00000 0.00001 -0.00010 -0.00009 0.00161 D16 3.13963 0.00000 0.00002 0.00014 0.00015 3.13978 D17 -3.13764 0.00000 0.00005 0.00053 0.00058 -3.13707 D18 0.00029 0.00001 0.00006 0.00077 0.00082 0.00111 D19 0.00180 0.00001 0.00009 0.00135 0.00144 0.00324 D20 3.13945 0.00002 0.00004 0.00107 0.00111 3.14055 D21 -3.13613 0.00001 0.00008 0.00111 0.00119 -3.13494 D22 0.00151 0.00001 0.00003 0.00083 0.00086 0.00237 D23 -0.00169 -0.00001 -0.00008 -0.00113 -0.00120 -0.00290 D24 3.13676 0.00000 -0.00006 -0.00023 -0.00029 3.13647 D25 -3.13891 -0.00001 -0.00002 -0.00080 -0.00082 -3.13973 D26 -0.00046 0.00000 0.00000 0.00009 0.00009 -0.00037 D27 3.14056 -0.00001 -0.00005 -0.00234 -0.00239 3.13817 D28 -0.00030 0.00000 -0.00005 -0.00142 -0.00148 -0.00177 D29 -0.00537 -0.00001 -0.00011 -0.00267 -0.00278 -0.00815 D30 3.13696 0.00000 -0.00011 -0.00175 -0.00187 3.13510 D31 -0.00191 -0.00000 -0.00003 -0.00035 -0.00038 -0.00229 D32 3.13758 -0.00000 -0.00005 -0.00061 -0.00067 3.13692 D33 -3.14031 -0.00001 -0.00005 -0.00125 -0.00130 3.14158 D34 -0.00081 -0.00001 -0.00007 -0.00152 -0.00159 -0.00241 D35 0.00043 -0.00003 -0.00000 -0.00083 -0.00083 -0.00039 D36 -3.14094 -0.00002 -0.00000 -0.00038 -0.00038 -3.14132 D37 3.14128 -0.00004 -0.00000 -0.00175 -0.00175 3.13953 D38 -0.00010 -0.00004 -0.00000 -0.00130 -0.00130 -0.00140 D39 -3.13726 -0.00020 0.00020 -0.08471 -0.08441 3.06152 D40 -0.00441 0.00020 -0.00020 0.08083 0.08053 0.07611 D41 0.00412 -0.00021 0.00020 -0.08515 -0.08485 -0.08073 D42 3.13696 0.00019 -0.00020 0.08039 0.08009 -3.06613 D43 3.13849 0.00019 -0.00018 0.07499 0.07464 -3.07006 D44 -0.00326 0.00019 -0.00018 0.07525 0.07489 0.07163 D45 0.00526 -0.00021 0.00021 -0.08337 -0.08298 -0.07771 D46 -3.13649 -0.00021 0.00021 -0.08312 -0.08273 3.06397 D47 3.14084 0.00002 -0.00000 0.00085 0.00085 -3.14149 D48 -0.00012 0.00001 -0.00000 0.00033 0.00033 0.00021 D49 -0.00058 0.00002 -0.00000 0.00059 0.00059 0.00001 D50 -3.14154 0.00001 -0.00000 0.00007 0.00007 -3.14147 D51 3.14050 0.00000 -0.00001 0.00028 0.00027 3.14077 D52 0.00319 -0.00001 0.00003 0.00001 0.00005 0.00324 D53 -0.00172 0.00001 -0.00001 0.00080 0.00079 -0.00094 D54 -3.13903 0.00000 0.00003 0.00053 0.00057 -3.13847 D55 -3.13885 -0.00002 -0.00003 -0.00137 -0.00140 -3.14025 D56 -0.00116 -0.00001 -0.00003 -0.00104 -0.00107 -0.00223 D57 -0.00127 -0.00001 -0.00007 -0.00111 -0.00119 -0.00245 D58 3.13642 -0.00000 -0.00007 -0.00078 -0.00086 3.13557 D59 3.13870 0.00002 0.00002 0.00131 0.00134 3.14004 D60 0.00117 0.00001 0.00003 0.00117 0.00120 0.00237 D61 0.00133 0.00001 0.00007 0.00104 0.00111 0.00244 D62 -3.13620 0.00000 0.00008 0.00089 0.00097 -3.13523 D63 -0.00199 0.00000 -0.00002 -0.00009 -0.00011 -0.00210 D64 3.13744 -0.00000 -0.00005 -0.00059 -0.00064 3.13680 D65 -3.13966 -0.00000 -0.00002 -0.00042 -0.00044 -3.14010 D66 -0.00023 -0.00001 -0.00005 -0.00092 -0.00097 -0.00120 D67 0.00505 0.00001 0.00011 0.00136 0.00147 0.00653 D68 -3.11652 -0.00001 0.00024 0.00130 0.00154 -3.11499 D69 -3.13438 0.00001 0.00014 0.00187 0.00201 -3.13237 D70 0.02723 -0.00000 0.00028 0.00180 0.00207 0.02930 D71 -0.00500 -0.00001 -0.00011 -0.00144 -0.00155 -0.00655 D72 3.13438 -0.00001 -0.00015 -0.00199 -0.00214 3.13224 D73 3.11662 0.00001 -0.00024 -0.00137 -0.00161 3.11501 D74 -0.02718 0.00000 -0.00028 -0.00192 -0.00220 -0.02938 D75 -2.62388 -0.00001 0.00022 0.01160 0.01182 -2.61206 D76 -0.51374 0.00006 0.00039 0.01401 0.01440 -0.49934 D77 1.57298 0.00004 0.00031 0.01301 0.01332 1.58630 D78 0.53835 -0.00002 0.00036 0.01155 0.01192 0.55027 D79 2.64850 0.00005 0.00053 0.01396 0.01449 2.66299 D80 -1.54797 0.00002 0.00045 0.01296 0.01341 -1.53456 D81 0.00185 -0.00000 0.00002 0.00024 0.00026 0.00211 D82 3.13942 0.00000 0.00001 0.00038 0.00039 3.13982 D83 -3.13753 0.00000 0.00006 0.00079 0.00085 -3.13668 D84 0.00004 0.00001 0.00005 0.00094 0.00099 0.00103 Item Value Threshold Converged? Maximum Force 0.003560 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.353906 0.001800 NO RMS Displacement 0.078468 0.001200 NO Predicted change in Energy=-9.400794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522767 -0.064069 -0.091480 2 6 0 0.268392 -0.061434 1.391334 3 6 0 1.325026 -0.099452 2.305201 4 6 0 1.084603 -0.065025 3.667861 5 6 0 -0.222798 0.007194 4.188601 6 6 0 -1.283540 0.039250 3.264351 7 6 0 -1.031100 0.003901 1.901865 8 1 0 -1.869722 0.025538 1.213666 9 1 0 -2.296070 0.089687 3.635162 10 6 0 -0.341076 0.035818 5.640378 11 6 0 -1.354256 0.102797 6.539525 12 6 0 -2.820602 0.177701 6.386755 13 6 0 -3.567256 0.127856 7.669503 14 6 0 -4.909909 0.103596 7.690634 15 6 0 -5.797202 0.055021 8.846259 16 6 0 -7.183975 0.037591 8.635867 17 6 0 -8.076052 -0.006753 9.697739 18 6 0 -7.623257 -0.038196 11.017437 19 6 0 -6.239890 -0.015387 11.232791 20 6 0 -5.346299 0.028825 10.176793 21 1 0 -4.284304 0.046881 10.388206 22 1 0 -5.860874 -0.030101 12.249192 23 6 0 -8.586066 -0.120528 12.171129 24 1 0 -8.190290 0.375768 13.059326 25 1 0 -9.546056 0.337001 11.924905 26 1 0 -8.783041 -1.162929 12.442822 27 1 0 -9.142141 -0.014568 9.497985 28 1 0 -7.561285 0.062780 7.619562 29 1 0 -5.396416 0.122631 6.718123 30 1 0 -2.987868 0.111959 8.585155 31 8 0 -3.415936 0.115740 5.312448 32 1 0 -1.034936 0.102346 7.576332 33 1 0 0.636263 -0.006341 6.117585 34 1 0 1.923849 -0.097585 4.354379 35 1 0 2.345880 -0.159373 1.943440 36 1 0 0.624496 0.958097 -0.471292 37 1 0 1.443902 -0.594929 -0.339681 38 1 0 -0.298915 -0.531307 -0.637510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504477 0.000000 3 C 2.527637 1.397524 0.000000 4 C 3.801092 2.418426 1.384135 0.000000 5 C 4.345117 2.840894 2.440150 1.409144 0.000000 6 C 3.812482 2.434507 2.782773 2.404537 1.407281 7 C 2.528348 1.397708 2.392633 2.756753 2.425392 8 H 2.726800 2.147245 3.378385 3.841785 3.400431 9 H 4.675183 3.410874 3.862241 3.384369 2.147453 10 C 5.797447 4.293632 3.730630 2.435889 1.456868 11 C 6.893568 5.400354 5.014874 3.771294 2.610781 12 C 7.294113 5.878205 5.824270 4.764654 3.407276 13 C 8.774849 7.359580 7.263733 6.139229 4.828729 14 C 9.492280 8.156176 8.241270 7.221172 5.851712 15 C 10.947117 9.611498 9.671372 8.613331 7.264299 16 C 11.643487 10.393788 10.606564 9.646813 8.260573 17 C 13.029650 11.774086 11.959870 10.967244 9.592934 18 C 13.775573 12.447510 12.489138 11.394903 10.069848 19 C 13.189959 11.798904 11.702004 10.529902 9.264260 20 C 11.827595 10.426754 10.319157 9.150493 7.880937 21 H 11.530137 10.083773 9.839765 8.602368 7.411647 22 H 13.894035 12.468439 12.268861 11.039934 9.836789 23 C 15.275654 13.950229 13.984518 12.877519 11.562063 24 H 15.781462 14.418131 14.367265 13.206725 11.929230 25 H 15.682332 14.402717 14.522728 13.466674 12.119501 26 H 15.649738 14.327495 14.355326 13.250500 11.949021 27 H 13.615092 12.420874 12.700588 11.771967 10.380015 28 H 11.172652 10.005503 10.355446 9.507032 8.101109 29 H 9.024538 7.778085 8.043693 7.165398 5.760046 30 H 9.361599 7.898376 7.621258 6.387185 5.194831 31 O 6.689406 5.383381 5.618413 4.795018 3.386878 32 H 7.826204 6.322949 5.778838 4.449338 3.485017 33 H 6.210370 4.740866 3.875221 2.491105 2.111669 34 H 4.661525 3.394330 2.134882 1.084758 2.155587 35 H 2.733811 2.151830 1.084714 2.138538 3.415641 36 H 1.095184 2.153051 3.052551 4.288480 4.830810 37 H 1.091744 2.159364 2.693516 4.058360 4.862693 38 H 1.091614 2.158432 3.388692 4.546181 4.856658 6 7 8 9 10 6 C 0.000000 7 C 1.386125 0.000000 8 H 2.132863 1.085068 0.000000 9 H 1.079472 2.147516 2.459579 0.000000 10 C 2.556121 3.801793 4.683230 2.801034 0.000000 11 C 3.276554 4.649957 5.351304 3.053279 1.356277 12 C 3.482977 4.831848 5.261955 2.802525 2.593310 13 C 4.962718 6.301833 6.676070 4.230045 3.812356 14 C 5.722471 6.968855 7.155414 4.824853 5.008232 15 C 7.178516 8.422764 8.583848 6.278110 6.328298 16 C 7.979243 9.121721 9.128554 6.992952 7.469821 17 C 9.355683 10.507479 10.511854 8.376893 8.734635 18 C 10.015405 11.249531 11.367548 9.104574 9.052536 19 C 9.384265 10.686349 10.930824 8.560884 8.128574 20 C 8.017978 9.332524 9.613753 7.218071 6.755100 21 H 7.730068 9.088629 9.486983 7.039781 6.171795 22 H 10.083857 11.419066 11.735214 9.323289 8.610978 23 C 11.518815 12.749540 12.852883 10.605234 10.519269 24 H 11.989912 13.262023 13.431006 11.119288 10.805857 25 H 11.973430 13.155864 13.181569 11.015594 11.149782 26 H 11.913525 13.136433 13.240105 11.010211 10.907659 27 H 10.030887 11.112622 11.023595 9.014004 9.609496 28 H 7.640582 8.679795 8.569176 6.602928 7.486609 29 H 5.371335 6.501264 6.538046 4.372401 5.169675 30 H 5.587573 6.964695 7.456311 4.998151 3.960179 31 O 2.957645 4.163175 4.381658 2.016945 3.093330 32 H 4.319603 5.675322 6.417655 4.138048 2.057617 33 H 3.439283 4.533486 5.507213 3.843205 1.088437 34 H 3.390314 3.841464 4.926501 4.284864 2.607964 35 H 3.867422 3.381180 4.282297 4.946883 4.574405 36 H 4.294171 3.046861 3.151170 5.113394 6.255832 37 H 4.564008 3.392456 3.711868 5.500496 6.272566 38 H 4.064424 2.696474 2.490856 4.757098 6.303593 11 12 13 14 15 11 C 0.000000 12 C 1.476184 0.000000 13 C 2.484923 1.485065 0.000000 14 C 3.737342 2.463899 1.343039 0.000000 15 C 5.006303 3.863206 2.522443 1.457778 0.000000 16 C 6.195524 4.910922 3.744685 2.463574 1.402750 17 C 7.427574 6.214209 4.945817 3.750348 2.433515 18 C 7.705319 6.674977 5.261880 4.295344 2.838517 19 C 6.775702 5.934045 4.456514 3.785484 2.428264 20 C 5.401074 4.556940 3.075924 2.525275 1.405105 21 H 4.837422 4.262764 2.812839 2.769747 2.160214 22 H 7.275134 6.607164 5.124373 4.658612 3.404593 23 C 9.168638 8.172424 6.746465 5.799931 4.343195 24 H 9.450592 8.567147 7.105217 6.297447 4.855892 25 H 9.806261 8.713680 7.341542 6.283103 4.859165 26 H 9.572765 8.603716 7.187150 6.260075 4.830518 27 H 8.331711 7.048303 5.868814 4.603506 3.408549 28 H 6.300420 4.899704 3.994871 2.652642 2.148683 29 H 4.046153 2.597625 2.061790 1.087579 2.166602 30 H 2.617895 2.205734 1.083680 2.120019 2.822016 31 O 2.399252 1.229795 2.361938 2.808535 4.261682 32 H 1.084866 2.146946 2.534161 3.876659 4.928907 33 H 2.037673 3.472209 4.482859 5.765986 6.988483 34 H 3.944742 5.168766 6.418185 7.607320 8.933918 35 H 5.906246 6.822697 8.236229 9.259907 10.677296 36 H 7.334750 7.714306 9.194162 9.898325 11.352114 37 H 7.459222 8.001743 9.475291 10.263762 11.714842 38 H 7.281873 7.496792 8.951146 9.540564 10.978015 16 17 18 19 20 16 C 0.000000 17 C 1.387566 0.000000 18 C 2.422929 1.395570 0.000000 19 C 2.763715 2.393314 1.400215 0.000000 20 C 2.398246 2.771698 2.428108 1.384049 0.000000 21 H 3.388048 3.854475 3.398790 2.131083 1.082984 22 H 3.848545 3.378975 2.150181 1.084869 2.136141 23 C 3.806434 2.527987 1.504921 2.529047 3.807332 24 H 4.549069 3.385210 2.159214 2.700610 4.064192 25 H 4.060400 2.690604 2.159034 3.396164 4.559476 26 H 4.300136 3.061382 2.154495 3.041159 4.285600 27 H 2.140183 1.084670 2.148558 3.381215 3.856304 28 H 1.084377 2.142111 3.399940 3.848068 3.383305 29 H 2.623040 4.009401 4.844459 4.594859 3.460305 30 H 4.197072 5.209756 5.236924 4.195455 2.846475 31 O 5.024872 6.400192 7.090285 6.560669 5.234091 32 H 6.239991 7.354562 7.434173 6.362004 5.035440 33 H 8.215825 9.419232 9.603605 8.570116 7.229761 34 H 10.064883 11.338332 11.642469 10.675483 9.315124 35 H 11.646695 12.991117 13.480942 12.650226 11.269123 36 H 12.031620 13.417886 14.177761 13.603420 12.243188 37 H 12.465986 13.846489 14.543295 13.903188 12.533640 38 H 11.563875 12.945130 13.774140 13.284029 11.947343 21 22 23 24 25 21 H 0.000000 22 H 2.440239 0.000000 23 C 4.659613 2.727809 0.000000 24 H 4.743393 2.499445 1.091716 0.000000 25 H 5.489230 3.717592 1.091576 1.768195 0.000000 26 H 5.091534 3.140040 1.095087 1.760404 1.760745 27 H 4.939114 4.282066 2.732424 3.706957 2.485294 28 H 4.290017 4.932900 4.669105 5.484948 4.748736 29 H 3.835628 5.552637 6.322046 6.934023 6.661534 30 H 2.221706 4.658274 6.652299 6.866805 7.363043 31 O 5.149964 7.356454 8.592297 9.103637 9.019530 32 H 4.297453 6.718842 8.842024 9.018707 9.560560 33 H 6.515598 8.933642 11.032216 11.235739 11.726997 34 H 8.658470 11.087585 13.098108 13.352752 13.749925 35 H 10.738527 13.174827 14.970457 15.325149 15.533646 36 H 11.952210 14.312487 15.678925 16.159121 16.046544 37 H 12.178334 14.565662 16.041998 16.531585 16.494476 38 H 11.738145 14.044704 15.261286 15.833507 15.622991 26 27 28 29 30 26 H 0.000000 27 H 3.181156 0.000000 28 H 5.124343 2.456331 0.000000 29 H 6.774517 4.666574 2.345811 0.000000 30 H 7.077498 6.222889 4.674498 3.047462 0.000000 31 O 9.015711 7.094020 4.744417 2.428636 3.300586 32 H 9.236708 8.332658 6.526612 4.445160 2.198126 33 H 11.404806 10.346224 8.334296 6.063868 4.386025 34 H 13.460883 12.203266 10.032691 7.695587 6.486011 35 H 15.332875 13.750155 11.420141 9.100565 8.522609 36 H 16.117532 13.989988 11.544285 9.414726 9.786948 37 H 16.380030 14.463084 12.036424 9.854818 9.989643 38 H 15.603668 13.460978 11.012456 8.973154 9.628178 31 32 33 34 35 31 O 0.000000 32 H 3.285500 0.000000 33 H 4.133215 2.220960 0.000000 34 H 5.429246 4.378969 2.185200 0.000000 35 H 6.680152 6.574792 4.513280 2.448378 0.000000 36 H 7.105371 8.261373 6.659097 5.107825 3.169043 37 H 7.487966 8.324308 6.534141 4.744670 2.493174 38 H 6.748073 8.271061 6.839697 5.481583 3.714106 36 37 38 36 H 0.000000 37 H 1.760863 0.000000 38 H 1.760295 1.769226 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.333254 -1.498842 -0.064910 2 6 0 -6.058303 -0.700126 -0.066459 3 6 0 -6.081367 0.696558 -0.109070 4 6 0 -4.905249 1.425693 -0.078477 5 6 0 -3.645535 0.798388 -0.005706 6 6 0 -3.627481 -0.608299 0.030981 7 6 0 -4.811481 -1.328363 -0.000554 8 1 0 -4.765519 -2.412165 0.024613 9 1 0 -2.676105 -1.115790 0.081946 10 6 0 -2.484403 1.677959 0.018604 11 6 0 -1.138713 1.522189 0.084470 12 6 0 -0.275139 0.327489 0.162282 13 6 0 1.178725 0.625701 0.109691 14 6 0 2.089373 -0.361206 0.087594 15 6 0 3.542213 -0.252563 0.036903 16 6 0 4.309681 -1.426655 0.022427 17 6 0 5.695825 -1.384054 -0.023735 18 6 0 6.377784 -0.166996 -0.060028 19 6 0 5.616292 1.007882 -0.040184 20 6 0 4.233518 0.970324 0.005825 21 1 0 3.683287 1.902985 0.021461 22 1 0 6.121348 1.967838 -0.058685 23 6 0 7.879476 -0.116049 -0.144346 24 1 0 8.278407 0.772641 0.348531 25 1 0 8.336342 -0.994297 0.315539 26 1 0 8.212046 -0.085246 -1.187258 27 1 0 6.257489 -2.311961 -0.029159 28 1 0 3.803573 -2.385242 0.051400 29 1 0 1.688688 -1.372026 0.110458 30 1 0 1.475119 1.667874 0.089989 31 8 0 -0.679271 -0.832576 0.104647 32 1 0 -0.578638 2.451292 0.080268 33 1 0 -2.780138 2.724471 -0.026660 34 1 0 -4.952892 2.508804 -0.114563 35 1 0 -7.031557 1.216255 -0.169560 36 1 0 -7.682964 -1.672779 0.958261 37 1 0 -8.132892 -0.979350 -0.596524 38 1 0 -7.193192 -2.476873 -0.529084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5948451 0.0873835 0.0829745 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1270.9798240490 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.24D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.87D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000302 -0.000003 0.000113 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.302380953 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178527 0.000079750 -0.000930470 2 6 -0.000062995 -0.000043569 0.001014746 3 6 -0.000229645 0.000013662 -0.000320188 4 6 -0.000377431 -0.000029198 0.000702773 5 6 0.000359220 0.000110000 -0.001708648 6 6 0.000670860 0.000316571 0.000974505 7 6 -0.000035010 -0.000018322 -0.000379936 8 1 0.000061284 0.000035596 0.000028483 9 1 0.000008686 -0.000140423 -0.000103392 10 6 -0.000484262 0.000318015 0.001244091 11 6 -0.000364004 0.005953230 -0.001031012 12 6 -0.000648017 -0.019871995 -0.000659448 13 6 -0.000575670 0.005578082 0.001434816 14 6 0.000144186 0.000452594 -0.000844166 15 6 -0.000422794 -0.000520790 0.001104462 16 6 0.000718735 -0.000001520 -0.000428901 17 6 -0.000072753 0.000086705 0.000366110 18 6 0.000518520 0.000050263 -0.000835712 19 6 -0.000253707 -0.000040909 0.000011107 20 6 0.000308190 0.000037095 -0.000839323 21 1 0.000139452 0.000037289 -0.000073901 22 1 0.000022259 -0.000039423 -0.000072112 23 6 -0.000645089 -0.000124554 0.000670573 24 1 0.000073347 0.000068859 -0.000116317 25 1 0.000141483 0.000027203 -0.000099269 26 1 0.000121931 0.000021632 -0.000078143 27 1 0.000035972 -0.000040257 0.000014098 28 1 -0.000036200 -0.000019852 0.000030476 29 1 -0.000153802 0.000084180 0.000291289 30 1 -0.000009174 0.000374313 0.000208286 31 8 0.000501167 0.007608662 0.000273588 32 1 0.000431190 0.000364874 0.000160945 33 1 0.000037786 -0.000657633 -0.000416050 34 1 0.000008616 -0.000019337 -0.000021701 35 1 -0.000029356 0.000048023 0.000014208 36 1 -0.000029105 -0.000015633 0.000120646 37 1 -0.000059547 -0.000032767 0.000134950 38 1 0.000007150 -0.000050413 0.000158538 ------------------------------------------------------------------- Cartesian Forces: Max 0.019871995 RMS 0.002178602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003928580 RMS 0.000816795 Search for a local minimum. Step number 6 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.11D-03 DEPred=-9.40D-05 R=-1.18D+01 Trust test=-1.18D+01 RLast= 2.32D-01 DXMaxT set to 2.61D-01 ITU= -1 1 1 1 0 0 Eigenvalues --- 0.00227 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.01103 0.01120 0.01275 0.01287 Eigenvalues --- 0.01509 0.01759 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 --- 0.01776 0.01781 0.01823 0.02612 0.03248 Eigenvalues --- 0.03293 0.05416 0.06798 0.06929 0.06942 Eigenvalues --- 0.07036 0.15971 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 0.16001 Eigenvalues --- 0.16002 0.16081 0.16298 0.18190 0.21989 Eigenvalues --- 0.22000 0.22015 0.22119 0.22914 0.22952 Eigenvalues --- 0.23273 0.24032 0.24156 0.24894 0.24978 Eigenvalues --- 0.24993 0.25005 0.25302 0.27302 0.28410 Eigenvalues --- 0.28509 0.28519 0.29159 0.32456 0.34684 Eigenvalues --- 0.34737 0.34806 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 --- 0.34874 0.35483 0.38151 0.38159 0.38664 Eigenvalues --- 0.39979 0.40811 0.41774 0.41789 0.41790 Eigenvalues --- 0.41790 0.41790 0.42165 0.46082 0.60631 Eigenvalues --- 0.64564 0.74560 1.66895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.21017743D-03. DidBck=T Rises=T En-DIIS coefs: 0.28678 0.71322 Iteration 1 RMS(Cart)= 0.07636881 RMS(Int)= 0.00089768 Iteration 2 RMS(Cart)= 0.00364322 RMS(Int)= 0.00011775 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00011775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84305 0.00053 0.00319 -0.00696 -0.00378 2.83927 R2 2.06960 -0.00006 -0.00074 0.00145 0.00071 2.07031 R3 2.06310 -0.00006 -0.00036 0.00065 0.00029 2.06339 R4 2.06285 -0.00006 -0.00038 0.00068 0.00030 2.06315 R5 2.64094 -0.00031 -0.00071 -0.00015 -0.00086 2.64008 R6 2.64129 -0.00022 -0.00050 -0.00044 -0.00095 2.64034 R7 2.61564 0.00003 0.00082 -0.00349 -0.00267 2.61296 R8 2.04981 -0.00003 -0.00003 -0.00020 -0.00023 2.04958 R9 2.66290 -0.00065 -0.00147 0.00138 -0.00010 2.66280 R10 2.04990 -0.00001 -0.00024 0.00004 -0.00021 2.04969 R11 2.65938 -0.00091 -0.00141 0.00134 -0.00007 2.65931 R12 2.75308 0.00035 0.00199 -0.01071 -0.00873 2.74436 R13 2.61940 0.00009 0.00103 -0.00384 -0.00280 2.61660 R14 2.03991 -0.00005 -0.00016 0.00002 -0.00014 2.03976 R15 2.05048 -0.00006 -0.00024 0.00010 -0.00014 2.05034 R16 2.56299 -0.00032 -0.00180 0.00403 0.00223 2.56522 R17 2.05685 -0.00012 -0.00037 0.00037 -0.00000 2.05684 R18 2.78958 -0.00026 -0.00029 -0.00477 -0.00506 2.78453 R19 2.05010 0.00028 0.00068 -0.00134 -0.00066 2.04944 R20 2.80637 0.00041 0.00107 -0.00472 -0.00365 2.80272 R21 2.32398 -0.00086 -0.00141 0.00016 -0.00125 2.32272 R22 2.53798 -0.00065 -0.00074 0.00284 0.00210 2.54008 R23 2.04786 0.00017 -0.00052 0.00083 0.00030 2.04816 R24 2.75480 -0.00066 0.00301 -0.01282 -0.00982 2.74498 R25 2.05523 -0.00019 -0.00103 0.00140 0.00036 2.05559 R26 2.65081 -0.00066 -0.00080 0.00009 -0.00071 2.65011 R27 2.65526 -0.00093 -0.00135 0.00043 -0.00092 2.65435 R28 2.62212 0.00002 0.00078 -0.00331 -0.00252 2.61960 R29 2.04918 -0.00002 -0.00017 -0.00003 -0.00020 2.04898 R30 2.63724 -0.00029 -0.00064 -0.00046 -0.00110 2.63615 R31 2.04973 -0.00004 -0.00009 -0.00013 -0.00021 2.04952 R32 2.64602 -0.00012 -0.00082 0.00019 -0.00063 2.64540 R33 2.84389 0.00049 0.00306 -0.00681 -0.00375 2.84014 R34 2.61547 -0.00008 0.00079 -0.00363 -0.00284 2.61263 R35 2.05010 -0.00006 -0.00008 -0.00013 -0.00021 2.04989 R36 2.04654 0.00012 -0.00030 0.00046 0.00017 2.04671 R37 2.06304 -0.00004 -0.00042 0.00075 0.00033 2.06337 R38 2.06278 -0.00009 -0.00037 0.00065 0.00028 2.06306 R39 2.06942 -0.00006 -0.00072 0.00141 0.00069 2.07011 A1 1.93465 -0.00008 -0.00068 0.00204 0.00135 1.93600 A2 1.94720 -0.00013 -0.00202 0.00441 0.00238 1.94958 A3 1.94602 -0.00016 -0.00208 0.00441 0.00233 1.94835 A4 1.87194 0.00014 0.00218 -0.00476 -0.00258 1.86936 A5 1.87123 0.00015 0.00228 -0.00495 -0.00266 1.86857 A6 1.88941 0.00010 0.00066 -0.00192 -0.00126 1.88815 A7 2.11369 -0.00005 -0.00100 0.00215 0.00115 2.11484 A8 2.11447 -0.00004 -0.00049 0.00143 0.00094 2.11541 A9 2.05484 0.00009 0.00149 -0.00360 -0.00211 2.05274 A10 2.10804 -0.00005 -0.00031 0.00099 0.00068 2.10872 A11 2.08861 0.00003 -0.00014 -0.00007 -0.00020 2.08841 A12 2.08654 0.00002 0.00044 -0.00092 -0.00048 2.08606 A13 2.12497 -0.00020 -0.00163 0.00317 0.00154 2.12652 A14 2.08051 0.00008 0.00029 -0.00079 -0.00051 2.08000 A15 2.07770 0.00013 0.00134 -0.00238 -0.00103 2.07667 A16 2.04631 0.00041 0.00255 -0.00497 -0.00242 2.04389 A17 2.03151 -0.00041 0.00029 -0.00118 -0.00089 2.03061 A18 2.20536 0.00000 -0.00284 0.00615 0.00331 2.20867 A19 2.10332 -0.00004 -0.00095 0.00146 0.00052 2.10384 A20 2.07427 0.00011 0.00117 -0.00254 -0.00137 2.07290 A21 2.10560 -0.00008 -0.00023 0.00107 0.00085 2.10645 A22 2.12886 -0.00021 -0.00115 0.00294 0.00179 2.13065 A23 2.08040 0.00009 0.00038 -0.00105 -0.00068 2.07972 A24 2.07392 0.00012 0.00078 -0.00188 -0.00111 2.07281 A25 2.37785 0.00078 -0.00299 0.00436 0.00136 2.37922 A26 1.94254 -0.00082 -0.00067 0.00451 0.00384 1.94638 A27 1.96279 0.00004 0.00367 -0.00886 -0.00520 1.95759 A28 2.31305 0.00095 -0.00061 -0.00135 -0.00196 2.31109 A29 1.99729 -0.00083 -0.00160 0.00656 0.00495 2.00225 A30 1.97285 -0.00012 0.00221 -0.00521 -0.00300 1.96985 A31 1.99142 0.00025 0.00108 0.00023 0.00039 1.99181 A32 2.17574 0.00016 0.00258 0.00354 0.00520 2.18094 A33 2.10537 0.00062 0.00391 0.00207 0.00506 2.11043 A34 2.11394 -0.00015 -0.00005 0.00127 0.00122 2.11515 A35 2.05050 0.00019 0.00034 -0.00171 -0.00137 2.04913 A36 2.11874 -0.00003 -0.00029 0.00044 0.00016 2.11890 A37 2.24153 -0.00125 -0.00353 0.00882 0.00528 2.24681 A38 2.01841 0.00090 0.00425 -0.00780 -0.00355 2.01486 A39 2.02324 0.00035 -0.00072 -0.00101 -0.00173 2.02151 A40 2.07515 0.00002 -0.00097 0.00156 0.00059 2.07574 A41 2.16031 -0.00074 -0.00066 0.00185 0.00119 2.16150 A42 2.04771 0.00072 0.00163 -0.00341 -0.00178 2.04593 A43 2.11906 -0.00031 -0.00068 0.00154 0.00086 2.11991 A44 2.07632 0.00020 0.00066 -0.00137 -0.00071 2.07561 A45 2.08780 0.00011 0.00002 -0.00017 -0.00015 2.08765 A46 2.11274 -0.00016 -0.00079 0.00177 0.00098 2.11371 A47 2.08425 0.00009 0.00071 -0.00144 -0.00074 2.08352 A48 2.08619 0.00007 0.00008 -0.00032 -0.00024 2.08595 A49 2.05513 0.00015 0.00115 -0.00312 -0.00197 2.05317 A50 2.11600 -0.00007 -0.00077 0.00193 0.00116 2.11716 A51 2.11188 -0.00008 -0.00038 0.00117 0.00079 2.11267 A52 2.11887 -0.00008 -0.00032 0.00143 0.00111 2.11998 A53 2.08178 0.00009 0.00015 -0.00057 -0.00043 2.08135 A54 2.08254 -0.00001 0.00017 -0.00086 -0.00069 2.08185 A55 2.11285 -0.00032 -0.00099 0.00178 0.00080 2.11365 A56 2.09350 0.00006 0.00095 -0.00177 -0.00082 2.09268 A57 2.07683 0.00026 0.00004 -0.00001 0.00002 2.07685 A58 1.94647 -0.00015 -0.00197 0.00428 0.00231 1.94877 A59 1.94636 -0.00015 -0.00214 0.00450 0.00236 1.94872 A60 1.93623 -0.00010 -0.00077 0.00219 0.00142 1.93765 A61 1.88788 0.00011 0.00079 -0.00215 -0.00136 1.88652 A62 1.87139 0.00014 0.00229 -0.00493 -0.00265 1.86874 A63 1.87209 0.00017 0.00214 -0.00466 -0.00252 1.86957 D1 -1.56841 -0.00001 0.00272 -0.00193 0.00080 -1.56761 D2 1.55244 -0.00001 0.00293 -0.00312 -0.00019 1.55225 D3 0.51655 0.00002 0.00368 -0.00366 0.00002 0.51657 D4 -2.64580 0.00003 0.00389 -0.00486 -0.00096 -2.64676 D5 2.63150 -0.00005 0.00167 0.00004 0.00171 2.63322 D6 -0.53084 -0.00004 0.00188 -0.00115 0.00073 -0.53011 D7 3.11487 0.00005 0.00124 -0.00250 -0.00126 3.11362 D8 -0.02965 0.00004 0.00172 -0.00326 -0.00154 -0.03119 D9 -0.00666 0.00004 0.00106 -0.00140 -0.00034 -0.00700 D10 3.13201 0.00003 0.00153 -0.00216 -0.00063 3.13139 D11 -3.11447 -0.00003 -0.00141 0.00280 0.00139 -3.11308 D12 0.02952 -0.00002 -0.00162 0.00320 0.00159 0.03111 D13 0.00705 -0.00002 -0.00123 0.00171 0.00048 0.00752 D14 -3.13214 -0.00001 -0.00144 0.00211 0.00067 -3.13147 D15 0.00161 -0.00002 0.00006 -0.00007 -0.00000 0.00160 D16 3.13978 -0.00002 -0.00011 -0.00007 -0.00018 3.13960 D17 -3.13707 -0.00001 -0.00041 0.00069 0.00028 -3.13678 D18 0.00111 -0.00001 -0.00059 0.00069 0.00011 0.00122 D19 0.00324 -0.00002 -0.00103 0.00126 0.00023 0.00347 D20 3.14055 0.00001 -0.00079 0.00101 0.00022 3.14077 D21 -3.13494 -0.00002 -0.00085 0.00125 0.00040 -3.13454 D22 0.00237 0.00002 -0.00061 0.00100 0.00039 0.00276 D23 -0.00290 0.00004 0.00086 -0.00096 -0.00010 -0.00300 D24 3.13647 -0.00004 0.00021 -0.00066 -0.00045 3.13602 D25 -3.13973 0.00000 0.00058 -0.00065 -0.00007 -3.13980 D26 -0.00037 -0.00008 -0.00007 -0.00035 -0.00042 -0.00079 D27 3.13817 0.00012 0.00171 0.00011 0.00181 3.13998 D28 -0.00177 -0.00003 0.00105 0.00033 0.00138 -0.00039 D29 -0.00815 0.00016 0.00198 -0.00021 0.00178 -0.00637 D30 3.13510 0.00000 0.00133 0.00001 0.00134 3.13644 D31 -0.00229 -0.00002 0.00027 -0.00053 -0.00026 -0.00254 D32 3.13692 -0.00002 0.00048 -0.00093 -0.00045 3.13646 D33 3.14158 0.00006 0.00093 -0.00083 0.00010 -3.14151 D34 -0.00241 0.00006 0.00114 -0.00123 -0.00010 -0.00250 D35 -0.00039 0.00046 0.00059 0.00027 0.00086 0.00046 D36 -3.14132 0.00043 0.00027 0.00055 0.00082 -3.14050 D37 3.13953 0.00062 0.00125 0.00005 0.00130 3.14083 D38 -0.00140 0.00059 0.00093 0.00034 0.00127 -0.00013 D39 3.06152 0.00389 0.06020 0.02289 0.08313 -3.13854 D40 0.07611 -0.00366 -0.05743 -0.01980 -0.07727 -0.00116 D41 -0.08073 0.00393 0.06052 0.02261 0.08317 0.00244 D42 -3.06613 -0.00363 -0.05712 -0.02008 -0.07724 3.13981 D43 -3.07006 -0.00337 -0.05323 -0.01926 -0.07245 3.14068 D44 0.07163 -0.00346 -0.05341 -0.01946 -0.07283 -0.00120 D45 -0.07771 0.00381 0.05918 0.02169 0.08083 0.00312 D46 3.06397 0.00371 0.05900 0.02149 0.08045 -3.13877 D47 -3.14149 -0.00041 -0.00061 -0.00057 -0.00117 3.14052 D48 0.00021 -0.00021 -0.00024 -0.00011 -0.00034 -0.00013 D49 0.00001 -0.00031 -0.00042 -0.00036 -0.00078 -0.00077 D50 -3.14147 -0.00011 -0.00005 0.00010 0.00005 -3.14142 D51 3.14077 0.00012 -0.00019 0.00101 0.00082 3.14159 D52 0.00324 0.00013 -0.00003 0.00105 0.00102 0.00426 D53 -0.00094 -0.00008 -0.00056 0.00054 -0.00002 -0.00095 D54 -3.13847 -0.00007 -0.00040 0.00059 0.00019 -3.13828 D55 -3.14025 0.00004 0.00100 -0.00101 -0.00001 -3.14026 D56 -0.00223 0.00003 0.00076 -0.00094 -0.00018 -0.00241 D57 -0.00245 0.00002 0.00085 -0.00104 -0.00020 -0.00265 D58 3.13557 0.00001 0.00061 -0.00097 -0.00036 3.13520 D59 3.14004 -0.00002 -0.00095 0.00101 0.00006 3.14009 D60 0.00237 -0.00000 -0.00086 0.00115 0.00030 0.00266 D61 0.00244 -0.00001 -0.00079 0.00105 0.00025 0.00270 D62 -3.13523 0.00001 -0.00069 0.00119 0.00049 -3.13473 D63 -0.00210 -0.00001 0.00008 -0.00026 -0.00018 -0.00228 D64 3.13680 0.00000 0.00046 -0.00078 -0.00032 3.13647 D65 -3.14010 -0.00000 0.00031 -0.00032 -0.00001 -3.14011 D66 -0.00120 0.00001 0.00069 -0.00085 -0.00015 -0.00135 D67 0.00653 -0.00001 -0.00105 0.00152 0.00047 0.00700 D68 -3.11499 -0.00002 -0.00110 0.00240 0.00130 -3.11368 D69 -3.13237 -0.00003 -0.00143 0.00205 0.00062 -3.13175 D70 0.02930 -0.00003 -0.00148 0.00293 0.00145 0.03076 D71 -0.00655 0.00003 0.00111 -0.00152 -0.00042 -0.00697 D72 3.13224 0.00002 0.00153 -0.00221 -0.00069 3.13155 D73 3.11501 0.00003 0.00115 -0.00239 -0.00124 3.11377 D74 -0.02938 0.00002 0.00157 -0.00308 -0.00151 -0.03090 D75 -2.61206 0.00005 -0.00843 0.00600 -0.00243 -2.61449 D76 -0.49934 -0.00001 -0.01027 0.00937 -0.00090 -0.50024 D77 1.58630 0.00004 -0.00950 0.00793 -0.00157 1.58473 D78 0.55027 0.00004 -0.00850 0.00696 -0.00154 0.54873 D79 2.66299 -0.00002 -0.01034 0.01033 -0.00001 2.66298 D80 -1.53456 0.00003 -0.00957 0.00889 -0.00068 -1.53524 D81 0.00211 -0.00002 -0.00019 0.00024 0.00006 0.00217 D82 3.13982 -0.00003 -0.00028 0.00010 -0.00018 3.13963 D83 -3.13668 -0.00001 -0.00061 0.00094 0.00033 -3.13635 D84 0.00103 -0.00002 -0.00070 0.00079 0.00009 0.00112 Item Value Threshold Converged? Maximum Force 0.003929 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.347325 0.001800 NO RMS Displacement 0.076643 0.001200 NO Predicted change in Energy=-1.168529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526309 0.017136 -0.091135 2 6 0 0.271373 -0.015178 1.389203 3 6 0 1.326499 -0.012741 2.304906 4 6 0 1.083231 -0.009388 3.666054 5 6 0 -0.225934 -0.010203 4.187233 6 6 0 -1.284971 -0.018948 3.260572 7 6 0 -1.029187 -0.022763 1.899765 8 1 0 -1.867446 -0.034396 1.210997 9 1 0 -2.298954 -0.025056 3.630568 10 6 0 -0.343368 -0.007462 5.634724 11 6 0 -1.357200 -0.005579 6.537405 12 6 0 -2.822893 -0.006095 6.385851 13 6 0 -3.565035 0.000807 7.669932 14 6 0 -4.908907 0.002256 7.697225 15 6 0 -5.794577 0.007443 8.848556 16 6 0 -7.181045 0.008052 8.637930 17 6 0 -8.073945 0.014483 9.698271 18 6 0 -7.624546 0.017889 11.018886 19 6 0 -6.241317 0.023260 11.234115 20 6 0 -5.346894 0.016934 10.179888 21 1 0 -4.284888 0.023302 10.392373 22 1 0 -5.863084 0.035502 12.250720 23 6 0 -8.588280 -0.010978 12.171795 24 1 0 -8.185947 0.504369 13.046306 25 1 0 -9.540908 0.454878 11.912289 26 1 0 -8.805300 -1.040486 12.476811 27 1 0 -9.139548 0.019589 9.496456 28 1 0 -7.556968 0.006919 7.620912 29 1 0 -5.396079 -0.001816 6.724654 30 1 0 -2.981607 0.004349 8.583337 31 8 0 -3.419821 -0.007390 5.311401 32 1 0 -1.040832 -0.002613 7.574747 33 1 0 0.633596 -0.005509 6.114545 34 1 0 1.922477 -0.009436 4.353172 35 1 0 2.349575 -0.016511 1.944843 36 1 0 0.576997 1.048551 -0.457014 37 1 0 1.473264 -0.461792 -0.348326 38 1 0 -0.269791 -0.481380 -0.647617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502477 0.000000 3 C 2.526303 1.397071 0.000000 4 C 3.798334 2.417270 1.382721 0.000000 5 C 4.344082 2.841884 2.439920 1.409091 0.000000 6 C 3.809984 2.433977 2.780848 2.402684 1.407245 7 C 2.526824 1.397207 2.390292 2.753592 2.424435 8 H 2.725484 2.146316 3.376150 3.838544 3.398989 9 H 4.672790 3.410337 3.860239 3.382407 2.146511 10 C 5.791581 4.289804 3.725074 2.431224 1.452250 11 C 6.890984 5.399659 5.011620 3.768338 2.608274 12 C 7.291710 5.877163 5.819932 4.759738 3.402666 13 C 8.773456 7.359745 7.260220 6.134942 4.824823 14 C 9.497386 8.162521 8.243642 7.221924 5.852388 15 C 10.948596 9.614479 9.671064 8.611785 7.262095 16 C 11.644739 10.396303 10.605939 9.644589 8.257276 17 C 13.030612 11.776494 11.959554 10.965495 9.589757 18 C 13.779296 12.453009 12.492221 11.396940 10.070340 19 C 13.193259 11.804190 11.704867 10.532123 9.265231 20 C 11.831670 10.432741 10.322325 9.152990 7.882695 21 H 11.534799 10.090494 9.843581 8.605878 7.414850 22 H 13.897700 12.474240 12.272394 11.043088 9.838667 23 C 15.279266 13.955564 13.987793 12.879664 11.562097 24 H 15.771276 14.411254 14.357288 13.197376 11.920981 25 H 15.672353 14.395733 14.512788 13.456903 12.110390 26 H 15.689192 14.365664 14.393654 13.284413 11.974311 27 H 13.614356 12.421521 12.698723 11.768586 10.375031 28 H 11.172069 10.005878 10.352598 9.502326 8.095339 29 H 9.029397 7.783780 8.045331 7.164952 5.759252 30 H 9.356928 7.895431 7.614380 6.379872 5.188418 31 O 6.690287 5.385964 5.618416 4.794230 3.385953 32 H 7.824453 6.323211 5.777161 4.448547 3.484160 33 H 6.206649 4.739214 3.872146 2.489436 2.110295 34 H 4.658525 3.392828 2.133212 1.084649 2.154809 35 H 2.733247 2.151199 1.084593 2.136878 3.414908 36 H 1.095561 2.152544 3.052260 4.286630 4.830599 37 H 1.091899 2.159401 2.694963 4.058576 4.864411 38 H 1.091771 2.158435 3.388976 4.545460 4.857953 6 7 8 9 10 6 C 0.000000 7 C 1.384643 0.000000 8 H 2.130791 1.084995 0.000000 9 H 1.079396 2.146624 2.457765 0.000000 10 C 2.554085 3.797434 4.678985 2.800227 0.000000 11 C 3.277656 4.649257 5.350869 3.055647 1.357457 12 C 3.483208 4.831420 5.262394 2.804720 2.590798 13 C 4.964025 6.302849 6.678390 4.233213 3.810679 14 C 5.728635 6.975916 7.164006 4.832215 5.009805 15 C 7.180724 8.425885 8.588155 6.280750 6.328081 16 C 7.979999 9.124098 9.132112 6.993538 7.468153 17 C 9.356027 10.509362 10.514601 8.376700 8.733539 18 C 10.019132 11.254278 11.372845 9.107745 9.055683 19 C 9.388532 10.691048 10.936039 8.564957 8.132645 20 C 8.023555 9.338341 9.620301 7.223939 6.759761 21 H 7.737175 9.095389 9.494473 7.047572 6.178329 22 H 10.088847 11.424195 11.740762 9.328114 8.616293 23 C 11.521644 12.753613 12.857265 10.606997 10.521971 24 H 11.985738 13.256789 13.427146 11.117243 10.802757 25 H 11.968175 13.150215 13.177217 11.011954 11.145237 26 H 11.938926 13.167293 13.268933 11.028130 10.930946 27 H 10.029063 11.112581 11.024301 9.011346 9.606585 28 H 7.638794 8.680111 8.570844 6.600801 7.482056 29 H 5.375999 6.507667 6.546199 4.377909 5.168932 30 H 5.586676 6.962961 7.456155 4.999680 3.956610 31 O 2.960341 4.165889 4.384508 2.020360 3.093396 32 H 4.321109 5.675030 6.417290 4.140039 2.061594 33 H 3.438931 4.530951 5.504618 3.843225 1.088435 34 H 3.388449 3.838190 4.923149 4.282859 2.603159 35 H 3.865368 3.379068 4.280433 4.944751 4.568068 36 H 4.292660 3.046629 3.151244 5.111952 6.250721 37 H 4.563783 3.392480 3.711401 5.500179 6.269247 38 H 4.064281 2.697437 2.491334 4.756954 6.300621 11 12 13 14 15 11 C 0.000000 12 C 1.473507 0.000000 13 C 2.481369 1.483135 0.000000 14 C 3.736291 2.463987 1.344150 0.000000 15 C 5.003189 3.859534 2.521915 1.452584 0.000000 16 C 6.191087 4.905665 3.743341 2.459181 1.402376 17 C 7.423351 6.208551 4.944150 3.744569 2.432609 18 C 7.704794 6.672441 5.262643 4.290497 2.838878 19 C 6.776025 5.932297 4.457173 3.779596 2.427080 20 C 5.402393 4.556954 3.078175 2.521044 1.404620 21 H 4.840762 4.265034 2.816093 2.766525 2.159348 22 H 7.276445 6.606147 5.125022 4.652513 3.402970 23 C 9.167056 8.168040 6.745362 5.793077 4.341548 24 H 9.447625 8.566481 7.107165 6.293153 4.856614 25 H 9.801759 8.711242 7.342672 6.279097 4.860211 26 H 9.582368 8.599939 7.186846 6.254089 4.829787 27 H 8.325957 7.041069 5.866152 4.597374 3.407162 28 H 6.293748 4.892547 3.992239 2.649164 2.147820 29 H 4.043219 2.595398 2.060651 1.087772 2.160982 30 H 2.612401 2.203235 1.083840 2.121246 2.825446 31 O 2.399477 1.229132 2.363011 2.812406 4.260416 32 H 1.084517 2.142248 2.525999 3.870017 4.921461 33 H 2.035210 3.467120 4.477474 5.764051 6.985441 34 H 3.940453 5.162395 6.412004 7.605961 8.930939 35 H 5.901857 6.817410 8.231619 9.261523 10.676564 36 H 7.333089 7.713386 9.181582 9.883395 11.325833 37 H 7.458749 8.000859 9.481082 10.279997 11.731339 38 H 7.282403 7.497593 8.959507 9.559901 10.997250 16 17 18 19 20 16 C 0.000000 17 C 1.386231 0.000000 18 C 2.421929 1.394989 0.000000 19 C 2.761068 2.391112 1.399884 0.000000 20 C 2.396211 2.769254 2.427266 1.382544 0.000000 21 H 3.386152 3.852117 3.397920 2.129823 1.083072 22 H 3.845781 3.376884 2.149529 1.084757 2.134278 23 C 3.803798 2.526561 1.502936 2.527578 3.804611 24 H 4.548620 3.385539 2.159228 2.701312 4.063763 25 H 4.060792 2.692174 2.159067 3.396102 4.558812 26 H 4.298214 3.060739 2.154039 3.041358 4.284223 27 H 2.138442 1.084558 2.147795 3.379232 3.853740 28 H 1.084271 2.140735 3.398664 3.845314 3.381255 29 H 2.616644 4.001703 4.838066 4.588060 3.455635 30 H 4.199794 5.212972 5.242992 4.201510 2.853719 31 O 5.021239 6.395778 7.089128 6.560512 5.236064 32 H 6.231588 7.346722 7.430195 6.358985 5.032823 33 H 8.211959 9.416197 9.604688 8.571771 7.231444 34 H 10.061489 11.335745 11.643803 10.676890 9.316387 35 H 11.646060 12.991011 13.484158 12.652888 11.271766 36 H 11.999494 13.380505 14.142979 13.572882 12.218854 37 H 12.484815 13.867593 14.567558 13.924904 12.553367 38 H 11.585610 12.968736 13.800326 13.307492 11.969134 21 22 23 24 25 21 H 0.000000 22 H 2.438094 0.000000 23 C 4.656898 2.726736 0.000000 24 H 4.742683 2.499697 1.091890 0.000000 25 H 5.488364 3.717096 1.091725 1.767587 0.000000 26 H 5.090250 3.140940 1.095454 1.759119 1.759522 27 H 4.936639 4.280355 2.731716 3.707533 2.487331 28 H 4.288096 4.930029 4.666312 5.484339 4.748958 29 H 3.832432 5.545890 6.313603 6.928411 6.655804 30 H 2.229688 4.664073 6.656730 6.874101 7.369486 31 O 5.154178 7.357005 8.589411 9.099814 9.014051 32 H 4.296927 6.717163 8.837245 9.013748 9.553787 33 H 6.518599 8.936508 11.033282 11.229142 11.719485 34 H 8.660508 11.090006 13.099881 13.342219 13.739178 35 H 10.741436 13.178071 14.974220 15.313752 15.522750 36 H 11.933074 14.282416 15.640068 16.106675 15.991376 37 H 12.196485 14.587846 16.068333 16.542369 16.506815 38 H 11.758278 14.068376 15.289077 15.848053 15.639099 26 27 28 29 30 26 H 0.000000 27 H 3.180879 0.000000 28 H 5.122026 2.454055 0.000000 29 H 6.766752 4.657994 2.339401 0.000000 30 H 7.082811 6.225291 4.675489 3.047034 0.000000 31 O 9.022958 7.087361 4.738146 2.429590 3.301171 32 H 9.240907 8.323620 6.516306 4.437435 2.187215 33 H 11.429889 10.341774 8.327943 6.060464 4.377754 34 H 13.495991 12.199287 10.026877 7.693195 6.476460 35 H 15.375373 13.748749 11.417438 9.101756 8.514196 36 H 16.114447 13.947816 11.510833 9.399855 9.771488 37 H 16.445908 14.483895 12.052946 9.870486 9.991885 38 H 15.665827 13.484279 11.032224 8.992174 9.633297 31 32 33 34 35 31 O 0.000000 32 H 3.283648 0.000000 33 H 4.132219 2.221691 0.000000 34 H 5.427555 4.377190 2.182582 0.000000 35 H 6.679800 6.571976 4.509004 2.445917 0.000000 36 H 7.096773 8.260236 6.655797 5.105638 3.169433 37 H 7.495417 8.325059 6.533141 4.744523 2.494959 38 H 6.757016 8.272303 6.838816 5.480571 3.714570 36 37 38 36 H 0.000000 37 H 1.759615 0.000000 38 H 1.758996 1.768672 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.335506 -1.494358 0.025593 2 6 0 -6.061933 -0.697903 -0.007702 3 6 0 -6.082338 0.699014 -0.004321 4 6 0 -4.905364 1.424715 -0.001883 5 6 0 -3.644344 0.795938 -0.004603 6 6 0 -3.629510 -0.611195 -0.014293 7 6 0 -4.814571 -1.327336 -0.017177 8 1 0 -4.769499 -2.411324 -0.029577 9 1 0 -2.677927 -1.120635 -0.021861 10 6 0 -2.486851 1.672999 -0.002654 11 6 0 -1.138197 1.518652 -0.002468 12 6 0 -0.274446 0.324855 -0.004792 13 6 0 1.177526 0.627242 0.000593 14 6 0 2.093443 -0.356544 0.000310 15 6 0 3.542083 -0.249635 0.003854 16 6 0 4.308996 -1.423731 0.002782 17 6 0 5.694616 -1.382849 0.007602 18 6 0 6.379770 -0.167717 0.010997 19 6 0 5.618454 1.007027 0.018043 20 6 0 4.236379 0.971356 0.013328 21 1 0 3.687084 1.904771 0.020960 22 1 0 6.124378 1.966499 0.030318 23 6 0 7.881570 -0.117937 -0.019613 24 1 0 8.266085 0.764480 0.495861 25 1 0 8.323474 -1.001447 0.445138 26 1 0 8.252391 -0.075801 -1.049533 27 1 0 6.254277 -2.311843 0.011434 28 1 0 3.801238 -2.381762 0.001619 29 1 0 1.692957 -1.367900 -0.003955 30 1 0 1.469752 1.670936 0.004476 31 8 0 -0.677745 -0.836228 -0.006374 32 1 0 -0.575594 2.445824 0.000444 33 1 0 -2.780157 2.721166 0.000337 34 1 0 -4.952338 2.508347 -0.001161 35 1 0 -7.032586 1.221860 -0.006623 36 1 0 -7.640860 -1.701069 1.057235 37 1 0 -8.158889 -0.959399 -0.452009 38 1 0 -7.220475 -2.458435 -0.473693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6067921 0.0873586 0.0829396 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1271.4922194551 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.16D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.59D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000354 -0.000005 0.000036 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.303418654 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417636 0.000330172 -0.002406237 2 6 -0.000129036 -0.000026008 0.001740949 3 6 0.000461161 -0.000052885 -0.001211474 4 6 -0.000098711 -0.000008127 0.001681579 5 6 0.001010351 -0.000046516 -0.004129294 6 6 0.000170025 0.000000488 0.002321463 7 6 -0.000686134 -0.000019744 -0.001578785 8 1 -0.000005034 0.000063386 -0.000058785 9 1 -0.000168344 -0.000010716 -0.000156899 10 6 -0.001373781 0.000009827 0.005222861 11 6 0.000164489 -0.000165221 -0.002136870 12 6 -0.000848907 0.000525047 -0.000572036 13 6 -0.001804985 -0.000133684 0.002332550 14 6 0.002455163 -0.000030988 -0.003934132 15 6 -0.001749785 0.000042419 0.003224154 16 6 0.000859241 0.000014937 -0.001375826 17 6 -0.001187658 0.000061210 0.000616630 18 6 0.001081331 0.000013139 -0.001269015 19 6 -0.000510354 0.000008489 0.001259007 20 6 0.001471196 0.000017078 -0.001147359 21 1 0.000130990 0.000000417 -0.000056555 22 1 0.000032771 -0.000064608 0.000053141 23 6 -0.001598970 -0.000292263 0.001837569 24 1 0.000222136 0.000132033 -0.000303221 25 1 0.000273720 0.000088793 -0.000286986 26 1 0.000267720 0.000069881 -0.000265537 27 1 -0.000088271 -0.000064100 0.000022209 28 1 -0.000093545 -0.000001683 -0.000054887 29 1 -0.000080946 -0.000001646 0.000235399 30 1 -0.000176257 -0.000014723 0.000234976 31 8 0.000164663 -0.000203446 -0.000194714 32 1 0.001096852 -0.000012372 0.000103692 33 1 0.000332464 0.000019497 -0.000843250 34 1 0.000096990 0.000005032 0.000025890 35 1 0.000077598 0.000065375 -0.000038155 36 1 -0.000065437 -0.000077293 0.000361048 37 1 -0.000090032 -0.000112170 0.000364348 38 1 -0.000030309 -0.000129026 0.000382551 ------------------------------------------------------------------- Cartesian Forces: Max 0.005222861 RMS 0.001111328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002769682 RMS 0.000513397 Search for a local minimum. Step number 7 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.04D-03 DEPred=-1.17D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 4.3818D-01 6.7053D-01 Trust test= 8.88D-01 RLast= 2.24D-01 DXMaxT set to 4.38D-01 ITU= 1 -1 1 1 1 0 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.01119 0.01121 0.01285 0.01287 Eigenvalues --- 0.01745 0.01758 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 0.01766 Eigenvalues --- 0.01771 0.01786 0.01824 0.03188 0.03293 Eigenvalues --- 0.04960 0.06647 0.06768 0.06911 0.06926 Eigenvalues --- 0.12777 0.15965 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 0.16002 Eigenvalues --- 0.16066 0.16080 0.16401 0.20636 0.21894 Eigenvalues --- 0.22003 0.22066 0.22216 0.22323 0.22989 Eigenvalues --- 0.23139 0.23599 0.24041 0.24602 0.24990 Eigenvalues --- 0.24994 0.25061 0.25917 0.27376 0.27944 Eigenvalues --- 0.28519 0.28590 0.28646 0.32119 0.34083 Eigenvalues --- 0.34754 0.34793 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 0.34828 Eigenvalues --- 0.34835 0.35556 0.37198 0.38147 0.38214 Eigenvalues --- 0.38768 0.40180 0.41325 0.41782 0.41790 Eigenvalues --- 0.41790 0.41790 0.41865 0.42238 0.60817 Eigenvalues --- 0.64734 0.68938 1.41232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-2.13384362D-04. EnCoef did 9 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.21549 0.26819 0.51632 Iteration 1 RMS(Cart)= 0.02055107 RMS(Int)= 0.00012140 Iteration 2 RMS(Cart)= 0.00027525 RMS(Int)= 0.00009725 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83927 0.00132 0.00527 0.00000 0.00527 2.84454 R2 2.07031 -0.00020 -0.00109 0.00000 -0.00109 2.06922 R3 2.06339 -0.00011 -0.00049 0.00000 -0.00049 2.06290 R4 2.06315 -0.00011 -0.00051 0.00000 -0.00051 2.06264 R5 2.64008 0.00030 0.00016 0.00000 0.00016 2.64024 R6 2.64034 0.00040 0.00038 0.00000 0.00038 2.64072 R7 2.61296 0.00116 0.00269 0.00000 0.00269 2.61565 R8 2.04958 0.00009 0.00016 0.00000 0.00016 2.04974 R9 2.66280 -0.00013 -0.00099 0.00000 -0.00099 2.66181 R10 2.04969 0.00009 -0.00001 0.00000 -0.00001 2.04968 R11 2.65931 -0.00049 -0.00096 0.00000 -0.00097 2.65834 R12 2.74436 0.00277 0.00829 0.00000 0.00829 2.75264 R13 2.61660 0.00123 0.00295 0.00000 0.00295 2.61954 R14 2.03976 0.00010 -0.00000 0.00000 -0.00000 2.03976 R15 2.05034 0.00004 -0.00007 0.00000 -0.00007 2.05028 R16 2.56522 -0.00118 -0.00306 0.00000 -0.00306 2.56217 R17 2.05684 -0.00007 -0.00027 0.00000 -0.00027 2.05658 R18 2.78453 0.00114 0.00376 0.00000 0.00376 2.78828 R19 2.04944 0.00042 0.00101 0.00000 0.00101 2.05045 R20 2.80272 0.00122 0.00364 0.00000 0.00364 2.80636 R21 2.32272 0.00009 -0.00004 0.00000 -0.00004 2.32268 R22 2.54008 -0.00151 -0.00219 0.00000 -0.00219 2.53789 R23 2.04816 0.00010 -0.00062 0.00000 -0.00062 2.04754 R24 2.74498 0.00233 0.00988 0.00000 0.00988 2.75486 R25 2.05559 -0.00017 -0.00103 0.00000 -0.00103 2.05456 R26 2.65011 0.00003 -0.00002 0.00000 -0.00002 2.65009 R27 2.65435 -0.00013 -0.00026 0.00000 -0.00026 2.65409 R28 2.61960 0.00112 0.00255 0.00000 0.00255 2.62214 R29 2.04898 0.00008 0.00003 0.00000 0.00003 2.04901 R30 2.63615 0.00040 0.00040 0.00000 0.00040 2.63654 R31 2.04952 0.00008 0.00010 0.00000 0.00010 2.04962 R32 2.64540 0.00040 -0.00010 0.00000 -0.00010 2.64530 R33 2.84014 0.00129 0.00516 0.00000 0.00516 2.84530 R34 2.61263 0.00113 0.00280 0.00000 0.00280 2.61543 R35 2.04989 0.00006 0.00011 0.00000 0.00011 2.05000 R36 2.04671 0.00012 -0.00035 0.00000 -0.00035 2.04636 R37 2.06337 -0.00010 -0.00056 0.00000 -0.00056 2.06281 R38 2.06306 -0.00013 -0.00049 0.00000 -0.00049 2.06258 R39 2.07011 -0.00019 -0.00106 0.00000 -0.00106 2.06904 A1 1.93600 -0.00025 -0.00156 0.00000 -0.00156 1.93445 A2 1.94958 -0.00037 -0.00334 0.00000 -0.00333 1.94625 A3 1.94835 -0.00039 -0.00334 0.00000 -0.00333 1.94502 A4 1.86936 0.00039 0.00360 0.00000 0.00361 1.87297 A5 1.86857 0.00039 0.00374 0.00000 0.00374 1.87231 A6 1.88815 0.00030 0.00147 0.00000 0.00147 1.88962 A7 2.11484 -0.00024 -0.00162 0.00000 -0.00162 2.11322 A8 2.11541 -0.00022 -0.00109 0.00000 -0.00109 2.11432 A9 2.05274 0.00046 0.00273 0.00000 0.00273 2.05547 A10 2.10872 -0.00019 -0.00075 0.00000 -0.00075 2.10796 A11 2.08841 0.00008 0.00006 0.00000 0.00006 2.08847 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0.00237 0.00000 0.00237 2.05554 A50 2.11716 -0.00028 -0.00147 0.00000 -0.00147 2.11569 A51 2.11267 -0.00024 -0.00089 0.00000 -0.00089 2.11177 A52 2.11998 -0.00029 -0.00110 0.00000 -0.00110 2.11888 A53 2.08135 0.00016 0.00044 0.00000 0.00044 2.08179 A54 2.08185 0.00013 0.00066 0.00000 0.00066 2.08251 A55 2.11365 -0.00039 -0.00134 0.00000 -0.00134 2.11231 A56 2.09268 0.00011 0.00133 0.00000 0.00133 2.09401 A57 2.07685 0.00028 0.00001 0.00000 0.00001 2.07686 A58 1.94877 -0.00038 -0.00324 0.00000 -0.00323 1.94554 A59 1.94872 -0.00039 -0.00340 0.00000 -0.00340 1.94532 A60 1.93765 -0.00026 -0.00167 0.00000 -0.00167 1.93598 A61 1.88652 0.00032 0.00164 0.00000 0.00164 1.88817 A62 1.86874 0.00039 0.00373 0.00000 0.00373 1.87248 A63 1.86957 0.00040 0.00353 0.00000 0.00353 1.87309 D1 -1.56761 -0.00002 0.00135 0.00000 0.00134 -1.56626 D2 1.55225 0.00001 0.00227 0.00000 0.00227 1.55452 D3 0.51657 0.00005 0.00265 0.00000 0.00265 0.51922 D4 -2.64676 0.00008 0.00357 0.00000 0.00358 -2.64318 D5 2.63322 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0.00000 0.00070 -0.00230 D24 3.13602 0.00001 0.00050 0.00000 0.00050 3.13652 D25 -3.13980 -0.00000 0.00048 0.00000 0.00048 -3.13932 D26 -0.00079 -0.00000 0.00028 0.00000 0.00028 -0.00051 D27 3.13998 -0.00001 -0.00019 0.00000 -0.00019 3.13979 D28 -0.00039 -0.00001 -0.00032 0.00000 -0.00032 -0.00071 D29 -0.00637 0.00001 0.00004 0.00000 0.00004 -0.00633 D30 3.13644 0.00001 -0.00009 0.00000 -0.00009 3.13635 D31 -0.00254 0.00001 0.00040 0.00000 0.00040 -0.00215 D32 3.13646 0.00002 0.00070 0.00000 0.00070 3.13716 D33 -3.14151 0.00001 0.00060 0.00000 0.00060 -3.14091 D34 -0.00250 0.00001 0.00090 0.00000 0.00090 -0.00161 D35 0.00046 -0.00001 -0.00024 0.00000 -0.00024 0.00022 D36 -3.14050 -0.00001 -0.00045 0.00000 -0.00045 -3.14095 D37 3.14083 -0.00002 -0.00012 0.00000 -0.00012 3.14071 D38 -0.00013 -0.00002 -0.00032 0.00000 -0.00032 -0.00045 D39 -3.13854 -0.00010 -0.02164 0.00000 -0.02164 3.12301 D40 -0.00116 0.00010 0.01904 0.00000 0.01904 0.01789 D41 0.00244 -0.00010 -0.02144 0.00000 -0.02144 -0.01900 D42 3.13981 0.00010 0.01924 0.00000 0.01925 -3.12413 D43 3.14068 0.00009 0.01830 0.00000 0.01831 -3.12419 D44 -0.00120 0.00009 0.01847 0.00000 0.01848 0.01728 D45 0.00312 -0.00010 -0.02057 0.00000 -0.02058 -0.01746 D46 -3.13877 -0.00010 -0.02040 0.00000 -0.02041 3.12401 D47 3.14052 0.00002 0.00048 0.00000 0.00048 3.14100 D48 -0.00013 0.00001 0.00010 0.00000 0.00010 -0.00003 D49 -0.00077 0.00001 0.00031 0.00000 0.00031 -0.00047 D50 -3.14142 0.00001 -0.00008 0.00000 -0.00008 -3.14150 D51 3.14159 0.00001 -0.00078 0.00000 -0.00078 3.14081 D52 0.00426 -0.00001 -0.00083 0.00000 -0.00083 0.00343 D53 -0.00095 0.00001 -0.00039 0.00000 -0.00039 -0.00135 D54 -3.13828 -0.00000 -0.00044 0.00000 -0.00044 -3.13872 D55 -3.14026 0.00000 0.00073 0.00000 0.00073 -3.13953 D56 -0.00241 0.00001 0.00069 0.00000 0.00069 -0.00171 D57 -0.00265 0.00001 0.00077 0.00000 0.00077 -0.00188 D58 3.13520 0.00001 0.00073 0.00000 0.00073 3.13593 D59 3.14009 0.00000 -0.00073 0.00000 -0.00073 3.13936 D60 0.00266 -0.00000 -0.00085 0.00000 -0.00085 0.00181 D61 0.00270 -0.00001 -0.00077 0.00000 -0.00077 0.00193 D62 -3.13473 -0.00001 -0.00089 0.00000 -0.00089 -3.13562 D63 -0.00228 0.00001 0.00020 0.00000 0.00020 -0.00208 D64 3.13647 0.00002 0.00059 0.00000 0.00059 3.13706 D65 -3.14011 0.00001 0.00023 0.00000 0.00023 -3.13987 D66 -0.00135 0.00001 0.00062 0.00000 0.00062 -0.00073 D67 0.00700 -0.00003 -0.00113 0.00000 -0.00113 0.00587 D68 -3.11368 -0.00005 -0.00182 0.00000 -0.00182 -3.11550 D69 -3.13175 -0.00003 -0.00152 0.00000 -0.00152 -3.13327 D70 0.03076 -0.00005 -0.00221 0.00000 -0.00221 0.02855 D71 -0.00697 0.00003 0.00113 0.00000 0.00113 -0.00584 D72 3.13155 0.00004 0.00165 0.00000 0.00165 3.13320 D73 3.11377 0.00004 0.00180 0.00000 0.00180 3.11557 D74 -0.03090 0.00005 0.00232 0.00000 0.00232 -0.02857 D75 -2.61449 0.00010 -0.00420 0.00000 -0.00420 -2.61869 D76 -0.50024 -0.00003 -0.00673 0.00000 -0.00673 -0.50697 D77 1.58473 0.00004 -0.00565 0.00000 -0.00565 1.57908 D78 0.54873 0.00007 -0.00494 0.00000 -0.00494 0.54378 D79 2.66298 -0.00006 -0.00748 0.00000 -0.00748 2.65550 D80 -1.53524 0.00002 -0.00639 0.00000 -0.00640 -1.54163 D81 0.00217 -0.00001 -0.00018 0.00000 -0.00018 0.00199 D82 3.13963 -0.00001 -0.00006 0.00000 -0.00006 3.13957 D83 -3.13635 -0.00002 -0.00070 0.00000 -0.00070 -3.13705 D84 0.00112 -0.00001 -0.00058 0.00000 -0.00058 0.00054 Item Value Threshold Converged? Maximum Force 0.002770 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.089643 0.001800 NO RMS Displacement 0.020534 0.001200 NO Predicted change in Energy=-3.236205D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521410 -0.005669 -0.091177 2 6 0 0.268833 -0.026448 1.392602 3 6 0 1.327443 -0.033543 2.304379 4 6 0 1.088136 -0.021636 3.667626 5 6 0 -0.220107 -0.004026 4.189404 6 6 0 -1.282845 -0.002120 3.267728 7 6 0 -1.031350 -0.014398 1.904587 8 1 0 -1.870949 -0.016796 1.217415 9 1 0 -2.295899 0.006431 3.640205 10 6 0 -0.338232 0.005148 5.641212 11 6 0 -1.353896 0.023172 6.539212 12 6 0 -2.821078 0.041342 6.383862 13 6 0 -3.569074 0.032811 7.666762 14 6 0 -4.911895 0.027308 7.687566 15 6 0 -5.798544 0.018080 8.844710 16 6 0 -7.185149 0.014489 8.635090 17 6 0 -8.076899 0.008196 9.698159 18 6 0 -7.623156 0.002721 11.017502 19 6 0 -6.239817 0.011061 11.231583 20 6 0 -5.346516 0.017404 10.174464 21 1 0 -4.284298 0.025682 10.384877 22 1 0 -5.860259 0.014999 12.247821 23 6 0 -8.586503 -0.037711 12.173945 24 1 0 -8.179437 0.468938 13.050975 25 1 0 -9.536973 0.434180 11.918549 26 1 0 -8.803401 -1.070331 12.466242 27 1 0 -9.143171 0.009841 9.499546 28 1 0 -7.562886 0.020286 7.618743 29 1 0 -5.399849 0.029547 6.715992 30 1 0 -2.990521 0.031089 8.582881 31 8 0 -3.414088 0.025160 5.307390 32 1 0 -1.035761 0.025089 7.576574 33 1 0 0.640093 -0.004065 6.117845 34 1 0 1.928986 -0.029354 4.352727 35 1 0 2.349122 -0.051044 1.940530 36 1 0 0.586551 1.022982 -0.460795 37 1 0 1.460172 -0.501927 -0.344421 38 1 0 -0.284147 -0.496886 -0.639958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505266 0.000000 3 C 2.527678 1.397155 0.000000 4 C 3.801320 2.418060 1.384143 0.000000 5 C 4.344332 2.839307 2.439077 1.408568 0.000000 6 C 3.812819 2.434008 2.782558 2.404548 1.406734 7 C 2.528678 1.397408 2.392510 2.756916 2.424585 8 H 2.726887 2.146963 3.378088 3.841841 3.399729 9 H 4.675530 3.410373 3.861947 3.384263 2.147240 10 C 5.796497 4.291877 3.729667 2.435217 1.456635 11 C 6.890549 5.396601 5.012644 3.769819 2.609179 12 C 7.287013 5.870675 5.818764 4.760658 3.403345 13 C 8.770356 7.355142 7.261916 6.138864 4.827935 14 C 9.488452 8.152876 8.240858 7.222374 5.852435 15 C 10.944973 9.609836 9.672552 8.615691 7.265763 16 C 11.642130 10.393130 10.608696 9.650091 8.262946 17 C 13.029282 11.774324 11.962916 10.971148 9.595609 18 C 13.774497 12.446808 12.491319 11.397714 10.071152 19 C 13.187849 11.797011 11.703007 10.531543 9.264417 20 C 11.824401 10.423778 10.319038 9.151241 7.880448 21 H 11.525776 10.079421 9.838170 8.601555 7.409616 22 H 13.891616 12.466084 12.269370 11.040891 9.836146 23 C 15.277052 13.951862 13.989091 12.882405 11.565060 24 H 15.768518 14.406121 14.356970 13.197569 11.920658 25 H 15.671568 14.393108 14.515046 13.460254 12.113451 26 H 15.677192 14.353418 14.386534 13.279981 11.971466 27 H 13.615665 12.422144 12.704568 11.776754 10.383587 28 H 11.171364 10.005140 10.357765 9.510692 8.104157 29 H 9.022200 7.776604 8.045046 7.168620 5.763202 30 H 9.358113 7.894732 7.620273 6.387327 5.194137 31 O 6.680839 5.375140 5.612810 4.791768 3.384118 32 H 7.824329 6.320295 5.777907 4.448932 3.484115 33 H 6.210156 4.739858 3.875027 2.490908 2.111594 34 H 4.661556 3.393884 2.134853 1.084642 2.155438 35 H 2.733207 2.151379 1.084676 2.138647 3.414759 36 H 1.094982 2.153446 3.051451 4.287969 4.830093 37 H 1.091640 2.159310 2.693166 4.057784 4.860742 38 H 1.091502 2.158332 3.388367 4.545801 4.854868 6 7 8 9 10 6 C 0.000000 7 C 1.386202 0.000000 8 H 2.133041 1.084959 0.000000 9 H 1.079393 2.147531 2.459885 0.000000 10 C 2.554559 3.800416 4.681846 2.799374 0.000000 11 C 3.272353 4.645988 5.347005 3.048261 1.355840 12 C 3.475391 4.823914 5.253409 2.793687 2.591788 13 C 4.957778 6.296422 6.669345 4.223130 3.813392 14 C 5.718901 6.964425 7.149276 4.819232 5.010634 15 C 7.175978 8.419768 8.579210 6.273398 6.330685 16 C 7.977847 9.119745 9.124889 6.989543 7.472862 17 C 9.354663 10.506191 10.508923 8.373695 8.737609 18 C 10.012920 11.247107 11.363537 9.099681 9.053984 19 C 9.380550 10.682773 10.925719 8.554737 8.129021 20 C 8.013538 9.328051 9.607781 7.211305 6.755252 21 H 7.724202 9.082874 9.479895 7.031693 6.170431 22 H 10.079438 11.414978 11.729683 9.316426 8.610468 23 C 11.518046 12.749141 12.850862 10.601810 10.521997 24 H 11.979015 13.250311 13.418871 11.108219 10.798342 25 H 11.964852 13.146341 13.171392 11.006685 11.144769 26 H 11.929480 13.155544 13.255374 11.018436 10.926883 27 H 10.030973 11.112409 11.021779 9.012049 9.613206 28 H 7.640075 8.678349 8.566010 6.600766 7.490426 29 H 5.370405 6.498872 6.533731 4.369841 5.174526 30 H 5.582840 6.959887 7.450223 4.991308 3.960900 31 O 2.950112 4.154284 4.371605 2.007537 3.093983 32 H 4.316010 5.672126 6.413906 4.133195 2.057321 33 H 3.438148 4.532700 5.506333 3.841726 1.088294 34 H 3.390253 3.841510 4.926443 4.284696 2.607999 35 H 3.867174 3.380862 4.281713 4.946556 4.573847 36 H 4.295040 3.047752 3.152275 5.114694 6.255054 37 H 4.563066 3.391666 3.710936 5.499431 6.270501 38 H 4.063520 2.695517 2.489630 4.756076 6.301433 11 12 13 14 15 11 C 0.000000 12 C 1.475496 0.000000 13 C 2.485654 1.485059 0.000000 14 C 3.738729 2.464012 1.342993 0.000000 15 C 5.007019 3.862851 2.521570 1.457811 0.000000 16 C 6.196474 4.910587 3.743527 2.462854 1.402365 17 C 7.428186 6.213640 4.944459 3.749680 2.432977 18 C 7.704487 6.673235 5.259653 4.294184 2.837335 19 C 6.774268 5.932039 4.454356 3.784666 2.427331 20 C 5.399639 4.554895 3.073777 2.524610 1.404484 21 H 4.834915 4.260208 2.810649 2.769362 2.159887 22 H 7.272935 6.604796 5.122104 4.657840 3.403672 23 C 9.168671 8.171379 6.744944 5.799532 4.342769 24 H 9.444034 8.564184 7.101789 6.295874 4.854338 25 H 9.801477 8.711505 7.338570 6.281569 4.857724 26 H 9.582304 8.603450 7.186801 6.259742 4.830041 27 H 8.332860 7.048215 5.867724 4.602964 3.408138 28 H 6.302139 4.900012 3.994120 2.651893 2.148465 29 H 4.049818 2.600098 2.062937 1.087225 2.165762 30 H 2.618241 2.205561 1.083513 2.119737 2.820234 31 O 2.400371 1.229112 2.364469 2.812235 4.265948 32 H 1.085050 2.147133 2.534930 3.877723 4.928724 33 H 2.038206 3.471676 4.485264 5.769712 6.992305 34 H 3.944716 5.166586 6.419918 7.610651 8.938393 35 H 5.904721 6.817823 8.235399 9.260504 10.679744 36 H 7.332466 7.708754 9.181876 9.880287 11.330123 37 H 7.455140 7.993374 9.474086 10.266262 11.721753 38 H 7.277039 7.487306 8.948347 9.541408 10.983291 16 17 18 19 20 16 C 0.000000 17 C 1.387578 0.000000 18 C 2.422370 1.395199 0.000000 19 C 2.763230 2.392963 1.399832 0.000000 20 C 2.397968 2.771632 2.427760 1.384026 0.000000 21 H 3.387745 3.854311 3.398340 2.131004 1.082889 22 H 3.848007 3.378508 2.149800 1.084812 2.136059 23 C 3.806575 2.528106 1.505667 2.529301 3.807687 24 H 4.549195 3.385879 2.159125 2.698512 4.062468 25 H 4.060581 2.691359 2.158874 3.394436 4.558012 26 H 4.298058 3.058318 2.154824 3.043970 4.287828 27 H 2.140363 1.084612 2.148182 3.380742 3.856185 28 H 1.084288 2.142038 3.399339 3.847494 3.382900 29 H 2.621156 4.007539 4.842190 4.593087 3.458904 30 H 4.194986 5.207266 5.233498 4.192129 2.843244 31 O 5.029374 6.404760 7.093810 6.563612 5.236673 32 H 6.239835 7.353845 7.431976 6.359362 5.033060 33 H 8.220175 9.423628 9.606663 8.572264 7.231605 34 H 10.070154 11.344284 11.647475 10.679402 9.318140 35 H 11.650054 12.995624 13.484830 12.652960 11.270545 36 H 12.006311 13.389903 14.148906 13.577002 12.219706 37 H 12.475571 13.858909 14.555233 13.912471 12.539842 38 H 11.572028 12.956031 13.784304 13.291406 11.951727 21 22 23 24 25 21 H 0.000000 22 H 2.440149 0.000000 23 C 4.659802 2.727754 0.000000 24 H 4.740956 2.495937 1.091594 0.000000 25 H 5.487223 3.715152 1.091468 1.768192 0.000000 26 H 5.094666 3.144476 1.094891 1.760851 1.761150 27 H 4.938897 4.281419 2.732133 3.708396 2.487311 28 H 4.289600 4.932274 4.669157 5.485488 4.749386 29 H 3.834734 5.550974 6.320486 6.931896 6.659288 30 H 2.218350 4.654830 6.649474 6.861518 7.358343 31 O 5.151518 7.358902 8.596942 9.103220 9.020224 32 H 4.294131 6.715388 8.840445 9.011003 9.554617 33 H 6.515986 8.934850 11.036647 11.228363 11.722325 34 H 8.659951 11.090844 13.105229 13.344963 13.744990 35 H 10.738489 13.177198 14.977011 15.315447 15.526608 36 H 11.930984 14.285878 15.649494 16.115752 16.002518 37 H 12.181754 14.574652 16.058041 16.531826 16.498301 38 H 11.739730 14.051686 15.275342 15.833826 15.626828 26 27 28 29 30 26 H 0.000000 27 H 3.175452 0.000000 28 H 5.121188 2.456589 0.000000 29 H 6.771947 4.664871 2.343880 0.000000 30 H 7.076948 6.220597 4.672922 3.047973 0.000000 31 O 9.027400 7.099070 4.749200 2.434631 3.302769 32 H 9.243648 8.332356 6.527263 4.448133 2.198585 33 H 11.428852 10.351249 8.339194 6.069581 4.388507 34 H 13.494328 12.209993 10.038175 7.700669 6.488405 35 H 15.369070 13.755553 11.423445 9.102642 8.522872 36 H 16.114014 13.960743 11.519447 9.398414 9.775857 37 H 16.424892 14.477447 12.045757 9.858590 9.989469 38 H 15.642218 13.473998 11.020600 8.975385 9.626212 31 32 33 34 35 31 O 0.000000 32 H 3.287193 0.000000 33 H 4.134498 2.221987 0.000000 34 H 5.427963 4.380169 2.185755 0.000000 35 H 6.675039 6.574817 4.513640 2.448607 0.000000 36 H 7.090326 8.259963 6.658543 5.106813 3.166473 37 H 7.481924 8.321633 6.533090 4.744081 2.492895 38 H 6.740920 8.267332 6.838493 5.481189 3.713731 36 37 38 36 H 0.000000 37 H 1.761280 0.000000 38 H 1.760742 1.769186 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.331315 -1.500843 -0.000172 2 6 0 -6.057032 -0.699894 -0.022794 3 6 0 -6.083220 0.696993 -0.030687 4 6 0 -4.907587 1.427495 -0.020476 5 6 0 -3.646479 0.800284 -0.003848 6 6 0 -3.624922 -0.606282 -0.001133 7 6 0 -4.808603 -1.327629 -0.011713 8 1 0 -4.761031 -2.411543 -0.013520 9 1 0 -2.671902 -1.113019 0.006695 10 6 0 -2.485630 1.680149 0.003558 11 6 0 -1.139168 1.521832 0.020230 12 6 0 -0.276785 0.324726 0.038182 13 6 0 1.178077 0.622504 0.027913 14 6 0 2.088819 -0.364485 0.022016 15 6 0 3.542388 -0.253891 0.011162 16 6 0 4.310579 -1.427133 0.007441 17 6 0 5.697435 -1.383057 -0.000368 18 6 0 6.378280 -0.165280 -0.007295 19 6 0 5.615597 1.008505 0.001169 20 6 0 4.232141 0.969552 0.009021 21 1 0 3.680812 1.901548 0.017339 22 1 0 6.119994 1.968918 0.003997 23 6 0 7.882427 -0.112337 -0.049373 24 1 0 8.265268 0.776069 0.456339 25 1 0 8.326244 -0.990748 0.422562 26 1 0 8.243781 -0.079741 -1.082402 27 1 0 6.260273 -2.310201 0.001222 28 1 0 3.804896 -2.386256 0.014348 29 1 0 1.689984 -1.375909 0.025283 30 1 0 1.475179 1.664485 0.025255 31 8 0 -0.683785 -0.834946 0.023124 32 1 0 -0.578078 2.450546 0.020994 33 1 0 -2.782625 2.727090 -0.005956 34 1 0 -4.957547 2.510954 -0.028782 35 1 0 -7.035570 1.215905 -0.047474 36 1 0 -7.649130 -1.698101 1.028938 37 1 0 -8.146461 -0.970276 -0.495869 38 1 0 -7.203815 -2.467411 -0.490953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6015814 0.0873996 0.0829651 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1271.2178134272 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.19D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.67D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000127 0.000005 -0.000092 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.303450920 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059835 -0.000035773 -0.000355882 2 6 0.000000474 0.000028305 0.000321839 3 6 0.000001706 -0.000009260 -0.000157208 4 6 -0.000135970 -0.000016946 0.000329486 5 6 0.000267315 0.000007785 -0.001171169 6 6 0.000566923 0.000061932 0.000365083 7 6 -0.000105241 0.000000103 -0.000224941 8 1 -0.000001892 0.000016109 -0.000006434 9 1 0.000079482 -0.000028403 -0.000129179 10 6 -0.000354261 0.000082436 0.000972813 11 6 -0.000622188 0.001381509 -0.000624211 12 6 -0.000315297 -0.004630444 -0.000044871 13 6 -0.000561614 0.001313691 0.000652486 14 6 0.000238044 0.000090496 -0.000507139 15 6 -0.000256203 -0.000102246 0.000635302 16 6 0.000371748 0.000008765 -0.000318230 17 6 -0.000109088 0.000050763 0.000111375 18 6 0.000131714 -0.000045018 -0.000309790 19 6 -0.000028147 -0.000028002 0.000127694 20 6 0.000287238 0.000012691 -0.000474845 21 1 0.000190050 0.000012086 -0.000074862 22 1 0.000032483 -0.000018817 -0.000033699 23 6 -0.000266198 0.000032873 0.000243723 24 1 0.000038614 0.000041759 -0.000027522 25 1 0.000037085 -0.000003614 -0.000046482 26 1 0.000062440 -0.000035398 -0.000014453 27 1 0.000000948 -0.000020356 -0.000018891 28 1 -0.000039374 -0.000004437 -0.000027690 29 1 -0.000064573 0.000021823 0.000007895 30 1 0.000052995 0.000085096 0.000254938 31 8 0.000012286 0.001773434 0.000583690 32 1 0.000293699 0.000086724 0.000076226 33 1 0.000119673 -0.000147612 -0.000323169 34 1 0.000039934 -0.000007508 0.000048253 35 1 0.000004458 0.000021632 0.000022295 36 1 -0.000015199 0.000038377 0.000037494 37 1 -0.000002584 -0.000010711 0.000047424 38 1 -0.000011314 -0.000023845 0.000052654 ------------------------------------------------------------------- Cartesian Forces: Max 0.004630444 RMS 0.000559369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002020447 RMS 0.000367345 Search for a local minimum. Step number 8 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.23D-05 DEPred=-3.24D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 7.3693D-01 1.9430D-01 Trust test= 9.97D-01 RLast= 6.48D-02 DXMaxT set to 4.38D-01 ITU= 1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.01120 0.01123 0.01287 0.01289 Eigenvalues --- 0.01756 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 0.01767 Eigenvalues --- 0.01777 0.01780 0.01823 0.03188 0.03293 Eigenvalues --- 0.04953 0.06739 0.06811 0.06934 0.06947 Eigenvalues --- 0.13891 0.15980 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 0.16003 Eigenvalues --- 0.16021 0.16083 0.16364 0.21182 0.21947 Eigenvalues --- 0.22002 0.22019 0.22250 0.22915 0.23011 Eigenvalues --- 0.23246 0.23807 0.24057 0.24782 0.24993 Eigenvalues --- 0.24994 0.25115 0.25697 0.27732 0.28286 Eigenvalues --- 0.28519 0.28533 0.29215 0.33027 0.34423 Eigenvalues --- 0.34749 0.34804 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 0.34821 Eigenvalues --- 0.34869 0.35535 0.38130 0.38160 0.38709 Eigenvalues --- 0.39890 0.41133 0.41779 0.41789 0.41790 Eigenvalues --- 0.41790 0.41812 0.42221 0.44416 0.60777 Eigenvalues --- 0.64863 0.71983 1.51699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.56975660D-04. EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.23069 0.29979 0.00000 0.46952 Iteration 1 RMS(Cart)= 0.01589244 RMS(Int)= 0.00003864 Iteration 2 RMS(Cart)= 0.00015623 RMS(Int)= 0.00000629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84454 0.00022 -0.00018 0.00000 -0.00018 2.84436 R2 2.06922 0.00002 0.00002 0.00000 0.00002 2.06924 R3 2.06290 -0.00001 0.00000 0.00000 0.00000 2.06290 R4 2.06264 -0.00001 0.00000 0.00000 0.00000 2.06264 R5 2.64024 -0.00007 -0.00019 0.00000 -0.00019 2.64005 R6 2.64072 -0.00003 -0.00018 0.00000 -0.00018 2.64054 R7 2.61565 0.00009 -0.00028 0.00000 -0.00028 2.61538 R8 2.04974 -0.00000 -0.00003 0.00000 -0.00003 2.04971 R9 2.66181 -0.00016 -0.00016 0.00000 -0.00016 2.66164 R10 2.04968 0.00006 -0.00005 0.00000 -0.00005 2.04963 R11 2.65834 -0.00043 -0.00015 0.00000 -0.00015 2.65819 R12 2.75264 0.00088 -0.00097 0.00000 -0.00097 2.75167 R13 2.61954 0.00016 -0.00027 0.00000 -0.00027 2.61927 R14 2.03976 -0.00012 -0.00004 0.00000 -0.00004 2.03972 R15 2.05028 0.00001 -0.00004 0.00000 -0.00004 2.05023 R16 2.56217 0.00050 0.00012 0.00000 0.00012 2.56228 R17 2.05658 -0.00003 -0.00004 0.00000 -0.00004 2.05654 R18 2.78828 0.00009 -0.00071 0.00000 -0.00071 2.78758 R19 2.05045 0.00016 -0.00002 0.00000 -0.00002 2.05043 R20 2.80636 0.00009 -0.00038 0.00000 -0.00038 2.80598 R21 2.32268 -0.00054 -0.00031 0.00000 -0.00031 2.32237 R22 2.53789 -0.00064 0.00021 0.00000 0.00021 2.53810 R23 2.04754 0.00024 -0.00001 0.00000 -0.00001 2.04753 R24 2.75486 -0.00046 -0.00101 0.00000 -0.00101 2.75385 R25 2.05456 0.00002 -0.00006 0.00000 -0.00006 2.05450 R26 2.65009 -0.00031 -0.00018 0.00000 -0.00018 2.64991 R27 2.65409 -0.00046 -0.00026 0.00000 -0.00026 2.65383 R28 2.62214 0.00006 -0.00026 0.00000 -0.00026 2.62188 R29 2.04901 0.00004 -0.00004 0.00000 -0.00004 2.04896 R30 2.63654 0.00004 -0.00021 0.00000 -0.00021 2.63633 R31 2.04962 0.00000 -0.00004 0.00000 -0.00004 2.04958 R32 2.64530 0.00015 -0.00017 0.00000 -0.00017 2.64513 R33 2.84530 0.00020 -0.00019 0.00000 -0.00019 2.84511 R34 2.61543 0.00003 -0.00030 0.00000 -0.00030 2.61513 R35 2.05000 -0.00002 -0.00004 0.00000 -0.00004 2.04996 R36 2.04636 0.00017 -0.00001 0.00000 -0.00001 2.04636 R37 2.06281 0.00001 0.00000 0.00000 0.00000 2.06282 R38 2.06258 -0.00002 0.00000 0.00000 0.00000 2.06258 R39 2.06904 0.00002 0.00002 0.00000 0.00002 2.06906 A1 1.93445 -0.00004 0.00011 0.00000 0.00011 1.93456 A2 1.94625 -0.00004 0.00011 0.00000 0.00011 1.94636 A3 1.94502 -0.00006 0.00010 0.00000 0.00010 1.94512 A4 1.87297 0.00006 -0.00013 0.00000 -0.00012 1.87284 A5 1.87231 0.00006 -0.00013 0.00000 -0.00012 1.87218 A6 1.88962 0.00005 -0.00010 0.00000 -0.00010 1.88952 A7 2.11322 0.00003 0.00005 0.00000 0.00005 2.11327 A8 2.11432 -0.00000 0.00008 0.00000 0.00008 2.11439 A9 2.05547 -0.00002 -0.00013 0.00000 -0.00013 2.05534 A10 2.10796 -0.00004 0.00006 0.00000 0.00006 2.10802 A11 2.08847 0.00004 -0.00004 0.00000 -0.00004 2.08842 A12 2.08676 -0.00000 -0.00002 0.00000 -0.00002 2.08674 A13 2.12413 0.00004 0.00004 0.00000 0.00004 2.12417 A14 2.08060 -0.00001 -0.00004 0.00000 -0.00004 2.08056 A15 2.07845 -0.00003 -0.00000 0.00000 -0.00000 2.07845 A16 2.04763 0.00000 -0.00007 0.00000 -0.00007 2.04757 A17 2.03152 -0.00076 -0.00009 0.00000 -0.00009 2.03143 A18 2.20402 0.00076 0.00016 0.00000 0.00016 2.20417 A19 2.10275 0.00011 -0.00003 0.00000 -0.00003 2.10272 A20 2.07482 0.00004 -0.00006 0.00000 -0.00006 2.07476 A21 2.10562 -0.00015 0.00009 0.00000 0.00009 2.10571 A22 2.12842 -0.00009 0.00012 0.00000 0.00012 2.12854 A23 2.08053 0.00004 -0.00005 0.00000 -0.00005 2.08047 A24 2.07424 0.00005 -0.00007 0.00000 -0.00007 2.07417 A25 2.37598 0.00202 -0.00012 0.00000 -0.00012 2.37586 A26 1.94288 -0.00136 0.00045 0.00000 0.00045 1.94333 A27 1.96432 -0.00066 -0.00032 0.00000 -0.00032 1.96400 A28 2.31218 0.00197 -0.00032 0.00000 -0.00032 2.31186 A29 1.99720 -0.00125 0.00050 0.00000 0.00050 1.99770 A30 1.97380 -0.00072 -0.00018 0.00000 -0.00018 1.97362 A31 1.99305 -0.00020 -0.00043 0.00000 -0.00038 1.99267 A32 2.17950 0.00045 0.00037 0.00000 0.00042 2.17991 A33 2.11006 -0.00020 0.00049 0.00000 0.00054 2.11059 A34 2.11416 -0.00028 0.00016 0.00000 0.00016 2.11432 A35 2.05045 0.00023 -0.00015 0.00000 -0.00015 2.05030 A36 2.11857 0.00005 -0.00001 0.00000 -0.00001 2.11856 A37 2.24011 -0.00096 0.00035 0.00000 0.00035 2.24046 A38 2.02072 0.00054 -0.00005 0.00000 -0.00005 2.02068 A39 2.02235 0.00042 -0.00030 0.00000 -0.00030 2.02205 A40 2.07458 0.00012 -0.00002 0.00000 -0.00002 2.07456 A41 2.16009 -0.00066 0.00009 0.00000 0.00009 2.16018 A42 2.04851 0.00054 -0.00007 0.00000 -0.00007 2.04844 A43 2.11875 -0.00024 0.00005 0.00000 0.00005 2.11879 A44 2.07665 0.00015 -0.00003 0.00000 -0.00003 2.07662 A45 2.08778 0.00009 -0.00002 0.00000 -0.00002 2.08777 A46 2.11238 -0.00010 0.00005 0.00000 0.00005 2.11243 A47 2.08461 0.00003 -0.00003 0.00000 -0.00003 2.08458 A48 2.08620 0.00007 -0.00002 0.00000 -0.00002 2.08618 A49 2.05554 0.00011 -0.00015 0.00000 -0.00015 2.05539 A50 2.11569 -0.00004 0.00008 0.00000 0.00008 2.11577 A51 2.11177 -0.00006 0.00007 0.00000 0.00007 2.11184 A52 2.11888 -0.00009 0.00012 0.00000 0.00012 2.11899 A53 2.08179 0.00009 -0.00004 0.00000 -0.00004 2.08175 A54 2.08251 0.00000 -0.00007 0.00000 -0.00007 2.08244 A55 2.11231 -0.00022 0.00001 0.00000 0.00001 2.11231 A56 2.09401 -0.00000 -0.00001 0.00000 -0.00001 2.09400 A57 2.07686 0.00022 0.00001 0.00000 0.00001 2.07687 A58 1.94554 -0.00006 0.00011 0.00000 0.00011 1.94565 A59 1.94532 -0.00005 0.00010 0.00000 0.00010 1.94542 A60 1.93598 -0.00006 0.00011 0.00000 0.00011 1.93609 A61 1.88817 0.00005 -0.00010 0.00000 -0.00010 1.88807 A62 1.87248 0.00006 -0.00012 0.00000 -0.00012 1.87235 A63 1.87309 0.00007 -0.00012 0.00000 -0.00012 1.87297 D1 -1.56626 -0.00001 0.00038 0.00000 0.00038 -1.56588 D2 1.55452 -0.00000 0.00027 0.00000 0.00027 1.55479 D3 0.51922 -0.00000 0.00038 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-0.00084 -0.01618 0.00000 -0.01618 0.00171 D41 -0.01900 0.00091 0.01728 0.00000 0.01728 -0.00172 D42 -3.12413 -0.00083 -0.01614 0.00000 -0.01614 -3.14027 D43 -3.12419 -0.00079 -0.01512 0.00000 -0.01511 -3.13931 D44 0.01728 -0.00081 -0.01518 0.00000 -0.01518 0.00209 D45 -0.01746 0.00090 0.01684 0.00000 0.01684 -0.00062 D46 3.12401 0.00087 0.01677 0.00000 0.01677 3.14078 D47 3.14100 -0.00010 -0.00022 0.00000 -0.00022 3.14078 D48 -0.00003 -0.00005 -0.00007 0.00000 -0.00007 -0.00010 D49 -0.00047 -0.00007 -0.00015 0.00000 -0.00015 -0.00061 D50 -3.14150 -0.00002 0.00000 0.00000 0.00000 -3.14150 D51 3.14081 0.00003 0.00009 0.00000 0.00009 3.14090 D52 0.00343 0.00003 0.00013 0.00000 0.00013 0.00357 D53 -0.00135 -0.00001 -0.00006 0.00000 -0.00006 -0.00141 D54 -3.13872 -0.00002 -0.00002 0.00000 -0.00002 -3.13874 D55 -3.13953 0.00000 0.00010 0.00000 0.00010 -3.13943 D56 -0.00171 0.00000 0.00005 0.00000 0.00005 -0.00166 D57 -0.00188 0.00000 0.00006 0.00000 0.00006 -0.00182 D58 3.13593 0.00000 0.00001 0.00000 0.00001 3.13594 D59 3.13936 0.00000 -0.00009 0.00000 -0.00009 3.13927 D60 0.00181 0.00000 -0.00005 0.00000 -0.00005 0.00176 D61 0.00193 -0.00000 -0.00005 0.00000 -0.00005 0.00188 D62 -3.13562 0.00000 -0.00000 0.00000 -0.00000 -3.13563 D63 -0.00208 0.00000 -0.00002 0.00000 -0.00002 -0.00210 D64 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D65 -3.13987 -0.00000 0.00003 0.00000 0.00003 -3.13984 D66 -0.00073 0.00000 0.00005 0.00000 0.00005 -0.00068 D67 0.00587 -0.00001 -0.00004 0.00000 -0.00004 0.00582 D68 -3.11550 -0.00002 0.00006 0.00000 0.00006 -3.11544 D69 -3.13327 -0.00001 -0.00006 0.00000 -0.00006 -3.13333 D70 0.02855 -0.00002 0.00004 0.00000 0.00004 0.02859 D71 -0.00584 0.00001 0.00006 0.00000 0.00006 -0.00578 D72 3.13320 0.00001 0.00006 0.00000 0.00006 3.13326 D73 3.11557 0.00002 -0.00005 0.00000 -0.00005 3.11552 D74 -0.02857 0.00002 -0.00004 0.00000 -0.00004 -0.02862 D75 -2.61869 0.00003 -0.00118 0.00000 -0.00118 -2.61987 D76 -0.50697 0.00002 -0.00116 0.00000 -0.00116 -0.50813 D77 1.57908 0.00004 -0.00117 0.00000 -0.00117 1.57791 D78 0.54378 0.00002 -0.00107 0.00000 -0.00107 0.54272 D79 2.65550 0.00001 -0.00105 0.00000 -0.00105 2.65445 D80 -1.54163 0.00002 -0.00106 0.00000 -0.00106 -1.54269 D81 0.00199 -0.00001 -0.00001 0.00000 -0.00001 0.00198 D82 3.13957 -0.00001 -0.00005 0.00000 -0.00005 3.13952 D83 -3.13705 -0.00000 -0.00002 0.00000 -0.00002 -3.13707 D84 0.00054 -0.00001 -0.00006 0.00000 -0.00006 0.00048 Item Value Threshold Converged? Maximum Force 0.002020 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.072049 0.001800 NO RMS Displacement 0.015901 0.001200 NO Predicted change in Energy=-5.673738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520985 0.010892 -0.090540 2 6 0 0.268652 -0.016770 1.393070 3 6 0 1.327152 -0.015303 2.304850 4 6 0 1.087764 -0.009751 3.667975 5 6 0 -0.220489 -0.007368 4.189789 6 6 0 -1.283108 -0.013955 3.268121 7 6 0 -1.031460 -0.019752 1.905111 8 1 0 -1.870985 -0.028987 1.217944 9 1 0 -2.296162 -0.017141 3.640628 10 6 0 -0.338465 -0.003591 5.641120 11 6 0 -1.354296 0.000810 6.539194 12 6 0 -2.821170 0.003215 6.383439 13 6 0 -3.568812 0.006336 7.666336 14 6 0 -4.911746 0.006139 7.687649 15 6 0 -5.798069 0.007985 8.844404 16 6 0 -7.184587 0.008232 8.634800 17 6 0 -8.076308 0.012523 9.697724 18 6 0 -7.622745 0.014248 11.017021 19 6 0 -6.239458 0.018720 11.230984 20 6 0 -5.346180 0.014529 10.174044 21 1 0 -4.283953 0.020198 10.384479 22 1 0 -5.859880 0.028029 12.247158 23 6 0 -8.586187 -0.014773 12.173596 24 1 0 -8.176856 0.495198 13.047642 25 1 0 -9.534501 0.459957 11.915460 26 1 0 -8.807950 -1.044572 12.472166 27 1 0 -9.142533 0.016863 9.499011 28 1 0 -7.562269 0.008619 7.618441 29 1 0 -5.399995 0.003677 6.716257 30 1 0 -2.989936 0.008589 8.582243 31 8 0 -3.413958 -0.000290 5.306917 32 1 0 -1.036707 0.003403 7.576710 33 1 0 0.639737 -0.003599 6.118048 34 1 0 1.928656 -0.010592 4.353022 35 1 0 2.348948 -0.021030 1.941005 36 1 0 0.575688 1.041193 -0.457279 37 1 0 1.464726 -0.475031 -0.345323 38 1 0 -0.279496 -0.486851 -0.640867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505169 0.000000 3 C 2.527545 1.397056 0.000000 4 C 3.801066 2.417889 1.383997 0.000000 5 C 4.344115 2.839188 2.438904 1.408482 0.000000 6 C 3.812607 2.433883 2.782329 2.404358 1.406654 7 C 2.528566 1.397314 2.392250 2.756610 2.424373 8 H 2.726763 2.146827 3.377815 3.841513 3.399481 9 H 4.675331 3.410248 3.861698 3.384044 2.147113 10 C 5.795756 4.291234 3.728956 2.434639 1.456122 11 C 6.889858 5.396004 5.011995 3.769306 2.608695 12 C 7.285771 5.869513 5.817543 4.759588 3.402316 13 C 8.769013 7.353947 7.260611 6.137659 4.826784 14 C 9.487613 8.152225 8.240074 7.221644 5.851760 15 C 10.943659 9.608751 9.671353 8.614547 7.264645 16 C 11.640765 10.392019 10.607475 9.648910 8.261781 17 C 13.027800 11.773127 11.961623 10.969895 9.594355 18 C 13.773099 12.445704 12.490134 11.396579 10.070003 19 C 13.186378 11.795818 11.701736 10.530342 9.263212 20 C 11.823084 10.422707 10.317871 9.150145 7.879371 21 H 11.524476 10.078344 9.836980 8.600446 7.408555 22 H 13.890087 12.464836 12.268040 11.039636 9.834896 23 C 15.275806 13.950911 13.988082 12.881418 11.564001 24 H 15.763845 14.402006 14.352504 13.193419 11.917127 25 H 15.667114 14.389224 14.510865 13.456379 12.110128 26 H 15.683259 14.359229 14.392846 13.285699 11.975728 27 H 13.614077 12.420862 12.703200 11.775427 10.382259 28 H 11.169932 10.003960 10.356477 9.509447 8.102940 29 H 9.021671 7.776265 8.044587 7.168209 5.762851 30 H 9.356481 7.893241 7.618627 6.385765 5.192662 31 O 6.679554 5.374020 5.611663 4.790796 3.383234 32 H 7.823885 6.319951 5.777603 4.448793 3.483900 33 H 6.209740 4.739546 3.874681 2.490707 2.111441 34 H 4.661249 3.393666 2.134676 1.084615 2.155337 35 H 2.733064 2.151251 1.084658 2.138490 3.414560 36 H 1.094993 2.153449 3.051268 4.287706 4.829971 37 H 1.091642 2.159307 2.693268 4.057727 4.860648 38 H 1.091502 2.158319 3.388351 4.545673 4.854753 6 7 8 9 10 6 C 0.000000 7 C 1.386059 0.000000 8 H 2.132851 1.084936 0.000000 9 H 1.079374 2.147440 2.459739 0.000000 10 C 2.554130 3.799772 4.681212 2.799058 0.000000 11 C 3.271880 4.645360 5.346359 3.047805 1.355902 12 C 3.474354 4.822760 5.252260 2.792680 2.591314 13 C 4.956728 6.295281 6.668256 4.222146 3.812709 14 C 5.718359 6.963837 7.148744 4.818734 5.010317 15 C 7.174976 8.418736 8.578243 6.272421 6.329964 16 C 7.976790 9.118688 9.123898 6.988497 7.472058 17 C 9.353505 10.505035 10.507828 8.372538 8.736734 18 C 10.011855 11.246026 11.362505 9.098607 9.053252 19 C 9.379427 10.681603 10.924597 8.553618 8.128272 20 C 8.012561 9.327017 9.606800 7.210349 6.754624 21 H 7.723263 9.081850 9.478935 7.030806 6.169838 22 H 10.078279 11.413758 11.728517 9.315282 8.609691 23 C 11.517049 12.748165 12.849920 10.600752 10.521325 24 H 11.975893 13.246806 13.415683 11.105718 10.795635 25 H 11.961878 13.143018 13.168348 11.004272 11.142230 26 H 11.933142 13.160043 13.259353 11.020666 10.930646 27 H 10.029731 11.111173 11.020599 9.010805 9.612251 28 H 7.638956 8.677235 8.564957 6.599662 7.489546 29 H 5.370169 6.498598 6.533486 4.369635 5.174463 30 H 5.581546 6.958486 7.448917 4.990144 3.959881 31 O 2.949135 4.153187 4.370503 2.006557 3.093600 32 H 4.315664 5.671649 6.413344 4.132722 2.057693 33 H 3.437953 4.532328 5.505941 3.841522 1.088273 34 H 3.390052 3.841177 4.926086 4.284464 2.607504 35 H 3.866926 3.380598 4.281438 4.946289 4.573110 36 H 4.295004 3.047853 3.152437 5.114727 6.254415 37 H 4.562911 3.391559 3.710758 5.499249 6.269868 38 H 4.063380 2.695484 2.489508 4.755919 6.300823 11 12 13 14 15 11 C 0.000000 12 C 1.475121 0.000000 13 C 2.484867 1.484858 0.000000 14 C 3.738238 2.464037 1.343102 0.000000 15 C 5.006112 3.862421 2.521394 1.457276 0.000000 16 C 6.195475 4.909996 3.743227 2.462297 1.402272 17 C 7.427106 6.212975 4.944097 3.748987 2.432808 18 C 7.703542 6.672730 5.259422 4.293519 2.837208 19 C 6.773332 5.931579 4.454124 3.783940 2.427077 20 C 5.398839 4.554612 3.073711 2.524077 1.404347 21 H 4.834200 4.260087 2.810680 2.768974 2.159752 22 H 7.271993 6.604360 5.121854 4.657098 3.403375 23 C 9.167713 8.170780 6.744618 5.798765 4.342538 24 H 9.442015 8.563704 7.101514 6.295209 4.854196 25 H 9.799531 8.710952 7.338274 6.280940 4.857632 26 H 9.583838 8.603023 7.186722 6.259075 4.829899 27 H 8.331711 7.047454 5.867297 4.602251 3.407937 28 H 6.301092 4.899314 3.993744 2.651428 2.148345 29 H 4.049573 2.600213 2.062980 1.087196 2.165061 30 H 2.617141 2.205277 1.083507 2.119824 2.820343 31 O 2.400149 1.228947 2.364505 2.812702 4.265895 32 H 1.085039 2.146672 2.533692 3.876627 4.927234 33 H 2.038026 3.471074 4.484326 5.769116 6.991315 34 H 3.944268 5.165620 6.418761 7.609935 8.937288 35 H 5.904052 6.816592 8.234079 9.259715 10.678560 36 H 7.331975 7.707883 9.178286 9.875378 11.323144 37 H 7.454520 7.992112 9.473906 10.267402 11.723163 38 H 7.276419 7.486064 8.948322 9.542795 10.984984 16 17 18 19 20 16 C 0.000000 17 C 1.387441 0.000000 18 C 2.422188 1.395087 0.000000 19 C 2.762888 2.392685 1.399743 0.000000 20 C 2.397718 2.771369 2.427624 1.383866 0.000000 21 H 3.387506 3.854043 3.398187 2.130862 1.082885 22 H 3.847645 3.378225 2.149679 1.084793 2.135854 23 C 3.806322 2.527975 1.505565 2.529184 3.807455 24 H 4.549166 3.386006 2.159114 2.698294 4.062184 25 H 4.060650 2.691630 2.158856 3.394187 4.557737 26 H 4.297567 3.057822 2.154823 3.044384 4.287997 27 H 2.140208 1.084593 2.148050 3.380470 3.855902 28 H 1.084264 2.141885 3.399123 3.847128 3.382631 29 H 2.620228 4.006479 4.841208 4.592133 3.458222 30 H 4.194980 5.207254 5.233650 4.192294 2.843545 31 O 5.029167 6.404441 7.093616 6.563412 5.236662 32 H 6.238269 7.352195 7.430461 6.357875 5.031682 33 H 8.219138 9.422515 9.605668 8.571228 7.230673 34 H 10.069020 11.343090 11.646405 10.678263 9.317089 35 H 11.648864 12.994375 13.483693 12.651720 11.269392 36 H 11.998115 13.380556 14.139606 13.568609 12.212599 37 H 12.477450 13.861163 14.557622 13.914349 12.541339 38 H 11.574255 12.958631 13.786978 13.293517 11.953450 21 22 23 24 25 21 H 0.000000 22 H 2.439914 0.000000 23 C 4.659547 2.727635 0.000000 24 H 4.740544 2.495476 1.091595 0.000000 25 H 5.486852 3.714757 1.091468 1.768129 0.000000 26 H 5.094971 3.145190 1.094902 1.760780 1.761081 27 H 4.938610 4.281151 2.732019 3.708655 2.487809 28 H 4.289342 4.931888 4.668874 5.485499 4.749502 29 H 3.834276 5.550040 6.319391 6.931016 6.658381 30 H 2.218709 4.654950 6.649540 6.861539 7.358355 31 O 5.151597 7.358687 8.596710 9.102171 9.019185 32 H 4.292838 6.713917 8.838910 9.008589 9.552261 33 H 6.515039 8.933757 11.035735 11.224989 11.719214 34 H 8.658864 11.089642 13.104324 13.340675 13.741027 35 H 10.737287 13.175889 14.976085 15.310664 15.522160 36 H 11.924859 14.277456 15.639501 16.102423 15.988696 37 H 12.182825 14.576471 16.061008 16.530969 16.497999 38 H 11.740998 14.053717 15.278561 15.833761 15.627312 26 27 28 29 30 26 H 0.000000 27 H 3.174625 0.000000 28 H 5.120506 2.456389 0.000000 29 H 6.770781 4.663741 2.342944 0.000000 30 H 7.077425 6.220529 4.672808 3.048001 0.000000 31 O 9.029201 7.098628 4.748863 2.435282 3.302670 32 H 9.244240 8.330657 6.525697 4.447320 2.196867 33 H 11.433164 10.350079 8.338119 6.069289 4.387133 34 H 13.500531 12.208734 10.036980 7.700273 6.486850 35 H 15.376260 13.754237 11.422188 9.102184 8.521185 36 H 16.111289 13.950655 11.511290 9.393873 9.772046 37 H 16.435945 14.479876 12.047493 9.859993 9.988960 38 H 15.652387 13.476805 11.022724 8.977049 9.625887 31 32 33 34 35 31 O 0.000000 32 H 3.286837 0.000000 33 H 4.134052 2.222208 0.000000 34 H 5.427112 4.380153 2.185561 0.000000 35 H 6.673896 6.574529 4.513246 2.448384 0.000000 36 H 7.087165 8.259649 6.658123 5.106444 3.166154 37 H 7.481628 8.321338 6.532841 4.743984 2.493042 38 H 6.740751 8.266940 6.838234 5.481030 3.713727 36 37 38 36 H 0.000000 37 H 1.761209 0.000000 38 H 1.760670 1.769123 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.330482 -1.500739 0.018269 2 6 0 -6.056496 -0.699702 -0.010591 3 6 0 -6.082600 0.697110 -0.008850 4 6 0 -4.907010 1.427464 -0.004406 5 6 0 -3.645885 0.800262 -0.003461 6 6 0 -3.624409 -0.606212 -0.010318 7 6 0 -4.808087 -1.327351 -0.014998 8 1 0 -4.760567 -2.411204 -0.024474 9 1 0 -2.671379 -1.112931 -0.014597 10 6 0 -2.485498 1.679914 -0.000749 11 6 0 -1.138884 1.521512 0.002207 12 6 0 -0.277024 0.324357 0.003494 13 6 0 1.177613 0.622403 0.005137 14 6 0 2.088815 -0.364326 0.003807 15 6 0 3.541889 -0.253740 0.004144 16 6 0 4.310039 -1.426904 0.003376 17 6 0 5.696779 -1.382898 0.006215 18 6 0 6.377716 -0.165281 0.007438 19 6 0 5.614975 1.008379 0.012920 20 6 0 4.231657 0.969523 0.010178 21 1 0 3.680334 1.901534 0.016592 22 1 0 6.119316 1.968762 0.021868 23 6 0 7.882037 -0.112291 -0.023156 24 1 0 8.261137 0.775425 0.486574 25 1 0 8.322368 -0.991284 0.450956 26 1 0 8.251337 -0.078344 -1.053338 27 1 0 6.259514 -2.310076 0.009799 28 1 0 3.804306 -2.385998 0.004126 29 1 0 1.690309 -1.375851 0.001586 30 1 0 1.474345 1.664484 0.007262 31 8 0 -0.684194 -0.835174 0.000213 32 1 0 -0.577315 2.449922 0.004373 33 1 0 -2.782181 2.726966 -0.000261 34 1 0 -4.957032 2.510924 -0.005003 35 1 0 -7.035012 1.216121 -0.013484 36 1 0 -7.639212 -1.704649 1.048859 37 1 0 -8.150073 -0.967109 -0.466697 38 1 0 -7.207514 -2.464175 -0.479773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6023642 0.0874182 0.0829814 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1271.3497513934 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.18D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.63D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000063 -0.000001 0.000001 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.303508416 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069048 -0.000029490 -0.000428116 2 6 0.000001722 0.000043224 0.000298806 3 6 0.000105152 -0.000017447 -0.000226047 4 6 -0.000072632 -0.000010853 0.000376719 5 6 0.000321397 -0.000022332 -0.001342114 6 6 0.000504274 -0.000005533 0.000415464 7 6 -0.000182680 0.000001454 -0.000327635 8 1 -0.000017346 0.000015556 -0.000020725 9 1 0.000073829 0.000000068 -0.000140743 10 6 -0.000424165 0.000018433 0.001346045 11 6 -0.000484879 0.000109183 -0.000696128 12 6 -0.000286803 -0.000393302 0.000128321 13 6 -0.000751544 0.000118446 0.000722008 14 6 0.000485864 -0.000005303 -0.000766346 15 6 -0.000363806 0.000012204 0.000781505 16 6 0.000336968 0.000014818 -0.000400009 17 6 -0.000229422 0.000040795 0.000101891 18 6 0.000134655 -0.000058102 -0.000279311 19 6 -0.000022864 -0.000023015 0.000272722 20 6 0.000403721 0.000012774 -0.000454126 21 1 0.000196124 0.000004574 -0.000073273 22 1 0.000035134 -0.000018462 -0.000015347 23 6 -0.000310608 0.000033160 0.000303366 24 1 0.000048966 0.000045411 -0.000034330 25 1 0.000036032 -0.000000562 -0.000058291 26 1 0.000068664 -0.000037574 -0.000024447 27 1 -0.000016902 -0.000020119 -0.000022788 28 1 -0.000045705 -0.000000785 -0.000044842 29 1 -0.000046028 0.000001292 -0.000034595 30 1 0.000038659 0.000004767 0.000266326 31 8 -0.000149676 0.000151819 0.000422294 32 1 0.000350200 0.000006478 0.000053276 33 1 0.000154601 -0.000005391 -0.000351531 34 1 0.000053069 -0.000003185 0.000063129 35 1 0.000020649 0.000020095 0.000017866 36 1 -0.000017550 0.000039909 0.000050799 37 1 0.000001858 -0.000014875 0.000059067 38 1 -0.000017974 -0.000028130 0.000061141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346045 RMS 0.000301556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002142264 RMS 0.000342679 Search for a local minimum. Step number 9 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.75D-05 DEPred=-5.67D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 7.3693D-01 1.3933D-01 Trust test= 1.01D+00 RLast= 4.64D-02 DXMaxT set to 4.38D-01 ITU= 1 1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.01120 0.01124 0.01287 0.01289 Eigenvalues --- 0.01761 0.01762 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 0.01768 Eigenvalues --- 0.01776 0.01781 0.01823 0.03185 0.03293 Eigenvalues --- 0.04954 0.06759 0.06810 0.06932 0.06946 Eigenvalues --- 0.14288 0.15978 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 0.16002 Eigenvalues --- 0.16035 0.16084 0.16397 0.21393 0.21954 Eigenvalues --- 0.22003 0.22023 0.22277 0.22955 0.23042 Eigenvalues --- 0.23318 0.23939 0.24064 0.24831 0.24993 Eigenvalues --- 0.24994 0.25225 0.25795 0.27888 0.28350 Eigenvalues --- 0.28519 0.28586 0.29385 0.33190 0.34537 Eigenvalues --- 0.34754 0.34805 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 0.34832 Eigenvalues --- 0.34904 0.35540 0.38137 0.38160 0.38733 Eigenvalues --- 0.39911 0.41237 0.41780 0.41789 0.41790 Eigenvalues --- 0.41790 0.41857 0.42195 0.48125 0.60889 Eigenvalues --- 0.64887 0.74747 1.44961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-3.40294022D-05. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.21409 0.60987 0.30567 -0.12963 0.00000 Iteration 1 RMS(Cart)= 0.00787135 RMS(Int)= 0.00004620 Iteration 2 RMS(Cart)= 0.00002428 RMS(Int)= 0.00004350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84436 0.00026 -0.00127 0.00203 0.00075 2.84511 R2 2.06924 0.00002 0.00027 -0.00022 0.00005 2.06929 R3 2.06290 -0.00001 0.00012 -0.00013 -0.00001 2.06290 R4 2.06264 -0.00001 0.00013 -0.00013 0.00000 2.06264 R5 2.64005 0.00003 0.00001 0.00046 0.00047 2.64052 R6 2.64054 0.00006 -0.00005 0.00054 0.00049 2.64103 R7 2.61538 0.00021 -0.00060 0.00130 0.00070 2.61607 R8 2.04971 0.00001 -0.00003 0.00009 0.00006 2.04976 R9 2.66164 -0.00003 0.00029 -0.00038 -0.00009 2.66156 R10 2.04963 0.00008 0.00002 0.00023 0.00024 2.04987 R11 2.65819 -0.00032 0.00028 -0.00079 -0.00051 2.65769 R12 2.75167 0.00121 -0.00183 0.00497 0.00314 2.75482 R13 2.61927 0.00029 -0.00067 0.00133 0.00066 2.61993 R14 2.03972 -0.00012 0.00001 0.00026 0.00027 2.03999 R15 2.05023 0.00003 0.00003 0.00007 0.00010 2.05033 R16 2.56228 0.00053 0.00074 -0.00107 -0.00033 2.56195 R17 2.05654 -0.00002 0.00008 -0.00005 0.00002 2.05656 R18 2.78758 0.00035 -0.00076 0.00148 0.00072 2.78830 R19 2.05043 0.00015 -0.00025 0.00062 0.00038 2.05080 R20 2.80598 0.00021 -0.00081 0.00158 0.00077 2.80674 R21 2.32237 -0.00030 0.00009 0.00015 0.00024 2.32262 R22 2.53810 -0.00072 0.00050 -0.00167 -0.00118 2.53692 R23 2.04753 0.00025 0.00016 0.00047 0.00062 2.04816 R24 2.75385 -0.00012 -0.00222 0.00267 0.00046 2.75431 R25 2.05450 0.00005 0.00027 -0.00005 0.00022 2.05472 R26 2.64991 -0.00019 0.00005 -0.00028 -0.00023 2.64968 R27 2.65383 -0.00031 0.00013 -0.00048 -0.00035 2.65348 R28 2.62188 0.00018 -0.00057 0.00113 0.00056 2.62245 R29 2.04896 0.00006 0.00000 0.00018 0.00019 2.04915 R30 2.63633 0.00016 -0.00005 0.00061 0.00057 2.63690 R31 2.04958 0.00002 -0.00002 0.00010 0.00008 2.04967 R32 2.64513 0.00024 0.00007 0.00061 0.00068 2.64581 R33 2.84511 0.00024 -0.00124 0.00198 0.00074 2.84585 R34 2.61513 0.00017 -0.00062 0.00123 0.00061 2.61573 R35 2.04996 -0.00000 -0.00002 0.00004 0.00003 2.04999 R36 2.04636 0.00018 0.00009 0.00034 0.00043 2.04679 R37 2.06282 0.00001 0.00014 -0.00010 0.00004 2.06286 R38 2.06258 -0.00002 0.00012 -0.00015 -0.00003 2.06255 R39 2.06906 0.00001 0.00026 -0.00022 0.00004 2.06911 A1 1.93456 -0.00006 0.00036 -0.00071 -0.00035 1.93421 A2 1.94636 -0.00006 0.00081 -0.00113 -0.00032 1.94605 A3 1.94512 -0.00007 0.00081 -0.00116 -0.00035 1.94477 A4 1.87284 0.00007 -0.00087 0.00127 0.00040 1.87324 A5 1.87218 0.00007 -0.00091 0.00128 0.00038 1.87256 A6 1.88952 0.00006 -0.00034 0.00065 0.00031 1.88983 A7 2.11327 0.00002 0.00039 -0.00048 -0.00008 2.11319 A8 2.11439 -0.00002 0.00025 -0.00055 -0.00030 2.11409 A9 2.05534 -0.00000 -0.00065 0.00105 0.00040 2.05573 A10 2.10802 -0.00005 0.00017 -0.00032 -0.00015 2.10787 A11 2.08842 0.00005 -0.00000 0.00024 0.00024 2.08866 A12 2.08674 0.00000 -0.00017 0.00008 -0.00009 2.08665 A13 2.12417 0.00005 0.00059 -0.00102 -0.00043 2.12374 A14 2.08056 -0.00001 -0.00014 0.00050 0.00036 2.08092 A15 2.07845 -0.00004 -0.00045 0.00052 0.00008 2.07852 A16 2.04757 -0.00002 -0.00092 0.00159 0.00067 2.04823 A17 2.03143 -0.00076 -0.00021 0.00004 -0.00017 2.03127 A18 2.20417 0.00078 0.00113 -0.00162 -0.00049 2.20368 A19 2.10272 0.00012 0.00028 -0.00015 0.00013 2.10285 A20 2.07476 0.00005 -0.00046 0.00074 0.00027 2.07503 A21 2.10571 -0.00017 0.00018 -0.00059 -0.00041 2.10530 A22 2.12854 -0.00010 0.00053 -0.00114 -0.00061 2.12792 A23 2.08047 0.00005 -0.00019 0.00049 0.00030 2.08078 A24 2.07417 0.00006 -0.00034 0.00065 0.00031 2.07448 A25 2.37586 0.00214 0.00084 0.00080 0.00164 2.37750 A26 1.94333 -0.00147 0.00076 -0.00392 -0.00316 1.94017 A27 1.96400 -0.00068 -0.00160 0.00312 0.00151 1.96551 A28 2.31186 0.00212 -0.00019 0.00240 0.00221 2.31407 A29 1.99770 -0.00139 0.00114 -0.00392 -0.00278 1.99492 A30 1.97362 -0.00073 -0.00094 0.00152 0.00058 1.97420 A31 1.99267 -0.00010 0.00013 0.00150 0.00129 1.99396 A32 2.17991 0.00044 0.00060 -0.00148 -0.00122 2.17870 A33 2.11059 -0.00034 0.00030 -0.00003 -0.00007 2.11053 A34 2.11432 -0.00030 0.00021 -0.00157 -0.00136 2.11296 A35 2.05030 0.00026 -0.00029 0.00153 0.00123 2.05153 A36 2.11856 0.00004 0.00008 0.00005 0.00013 2.11869 A37 2.24046 -0.00100 0.00159 -0.00543 -0.00384 2.23662 A38 2.02068 0.00053 -0.00146 0.00331 0.00185 2.02252 A39 2.02205 0.00047 -0.00013 0.00212 0.00199 2.02404 A40 2.07456 0.00013 0.00030 0.00017 0.00047 2.07503 A41 2.16018 -0.00067 0.00033 -0.00251 -0.00218 2.15801 A42 2.04844 0.00053 -0.00063 0.00233 0.00171 2.05014 A43 2.11879 -0.00024 0.00028 -0.00117 -0.00089 2.11790 A44 2.07662 0.00015 -0.00025 0.00082 0.00057 2.07719 A45 2.08777 0.00009 -0.00003 0.00035 0.00032 2.08808 A46 2.11243 -0.00010 0.00032 -0.00062 -0.00030 2.11213 A47 2.08458 0.00003 -0.00027 0.00030 0.00003 2.08461 A48 2.08618 0.00007 -0.00006 0.00032 0.00026 2.08644 A49 2.05539 0.00014 -0.00056 0.00123 0.00068 2.05607 A50 2.11577 -0.00006 0.00035 -0.00066 -0.00031 2.11546 A51 2.11184 -0.00007 0.00021 -0.00056 -0.00035 2.11149 A52 2.11899 -0.00012 0.00025 -0.00068 -0.00043 2.11856 A53 2.08175 0.00010 -0.00010 0.00050 0.00040 2.08216 A54 2.08244 0.00002 -0.00015 0.00018 0.00003 2.08247 A55 2.11231 -0.00021 0.00033 -0.00110 -0.00076 2.11155 A56 2.09400 -0.00001 -0.00033 0.00016 -0.00017 2.09383 A57 2.07687 0.00022 -0.00000 0.00094 0.00093 2.07780 A58 1.94565 -0.00007 0.00078 -0.00117 -0.00039 1.94526 A59 1.94542 -0.00006 0.00083 -0.00110 -0.00027 1.94515 A60 1.93609 -0.00007 0.00039 -0.00080 -0.00041 1.93568 A61 1.88807 0.00006 -0.00039 0.00072 0.00033 1.88840 A62 1.87235 0.00007 -0.00090 0.00123 0.00033 1.87268 A63 1.87297 0.00008 -0.00085 0.00133 0.00048 1.87345 D1 -1.56588 -0.00002 -0.00043 -0.00270 -0.00313 -1.56901 D2 1.55479 -0.00000 -0.00064 -0.00171 -0.00235 1.55245 D3 0.51959 -0.00001 -0.00076 -0.00232 -0.00308 0.51652 D4 -2.64292 0.00001 -0.00096 -0.00133 -0.00229 -2.64521 D5 2.63348 -0.00002 -0.00007 -0.00308 -0.00314 2.63033 D6 -0.52903 -0.00001 -0.00027 -0.00209 -0.00236 -0.53139 D7 3.11546 0.00002 -0.00046 0.00137 0.00091 3.11637 D8 -0.02877 0.00002 -0.00061 0.00150 0.00090 -0.02787 D9 -0.00590 0.00001 -0.00027 0.00043 0.00016 -0.00575 D10 3.13306 0.00001 -0.00042 0.00056 0.00014 3.13320 D11 -3.11515 -0.00002 0.00052 -0.00138 -0.00086 -3.11601 D12 0.02874 -0.00002 0.00059 -0.00148 -0.00089 0.02785 D13 0.00620 -0.00001 0.00033 -0.00044 -0.00011 0.00609 D14 -3.13310 -0.00001 0.00041 -0.00054 -0.00013 -3.13323 D15 0.00166 -0.00000 -0.00001 -0.00011 -0.00012 0.00153 D16 3.13963 -0.00000 -0.00001 -0.00002 -0.00002 3.13960 D17 -3.13731 -0.00000 0.00013 -0.00024 -0.00011 -3.13742 D18 0.00066 -0.00000 0.00014 -0.00015 -0.00001 0.00065 D19 0.00247 -0.00000 0.00025 -0.00022 0.00003 0.00250 D20 3.13998 0.00001 0.00020 0.00029 0.00049 3.14047 D21 -3.13550 -0.00000 0.00024 -0.00031 -0.00007 -3.13557 D22 0.00200 0.00001 0.00019 0.00020 0.00039 0.00239 D23 -0.00222 0.00000 -0.00019 0.00022 0.00003 -0.00220 D24 3.13648 0.00000 -0.00012 0.00039 0.00027 3.13675 D25 -3.13928 -0.00001 -0.00013 -0.00035 -0.00048 -3.13976 D26 -0.00057 -0.00000 -0.00005 -0.00018 -0.00024 -0.00081 D27 3.14021 -0.00000 -0.00006 0.00005 -0.00001 3.14020 D28 -0.00042 -0.00000 0.00001 0.00026 0.00027 -0.00015 D29 -0.00589 0.00001 -0.00012 0.00062 0.00050 -0.00539 D30 3.13667 0.00001 -0.00006 0.00083 0.00078 3.13744 D31 -0.00215 0.00000 -0.00010 0.00011 0.00001 -0.00214 D32 3.13715 0.00000 -0.00017 0.00021 0.00004 3.13719 D33 -3.14081 0.00000 -0.00018 -0.00006 -0.00024 -3.14105 D34 -0.00150 -0.00000 -0.00025 0.00004 -0.00021 -0.00172 D35 0.00039 0.00001 0.00002 -0.00001 0.00000 0.00040 D36 -3.14081 0.00001 0.00008 0.00017 0.00025 -3.14056 D37 3.14101 0.00001 -0.00005 -0.00023 -0.00028 3.14073 D38 -0.00019 0.00001 0.00001 -0.00005 -0.00003 -0.00022 D39 3.14026 0.00008 0.00103 0.00226 0.00329 -3.13964 D40 0.00171 -0.00007 -0.00065 0.00113 0.00048 0.00218 D41 -0.00172 0.00008 0.00097 0.00207 0.00304 0.00132 D42 -3.14027 -0.00007 -0.00071 0.00094 0.00023 -3.14004 D43 -3.13931 -0.00007 -0.00074 -0.00034 -0.00108 -3.14039 D44 0.00209 -0.00007 -0.00076 -0.00043 -0.00119 0.00090 D45 -0.00062 0.00008 0.00087 0.00074 0.00161 0.00098 D46 3.14078 0.00007 0.00084 0.00065 0.00149 -3.14091 D47 3.14078 -0.00001 -0.00007 0.00001 -0.00006 3.14072 D48 -0.00010 -0.00000 -0.00001 0.00001 -0.00000 -0.00010 D49 -0.00061 -0.00000 -0.00004 0.00010 0.00006 -0.00056 D50 -3.14150 0.00000 0.00002 0.00010 0.00012 -3.14138 D51 3.14090 0.00001 0.00017 0.00087 0.00104 -3.14124 D52 0.00357 0.00000 0.00017 0.00044 0.00061 0.00418 D53 -0.00141 0.00001 0.00011 0.00087 0.00098 -0.00042 D54 -3.13874 -0.00000 0.00011 0.00044 0.00055 -3.13818 D55 -3.13943 -0.00001 -0.00021 -0.00028 -0.00049 -3.13992 D56 -0.00166 -0.00000 -0.00019 -0.00011 -0.00030 -0.00196 D57 -0.00182 -0.00000 -0.00021 0.00011 -0.00010 -0.00192 D58 3.13594 0.00000 -0.00019 0.00028 0.00010 3.13604 D59 3.13927 0.00001 0.00021 0.00029 0.00049 3.13976 D60 0.00176 0.00001 0.00023 0.00019 0.00041 0.00218 D61 0.00188 0.00000 0.00021 -0.00013 0.00007 0.00195 D62 -3.13563 -0.00000 0.00022 -0.00023 -0.00001 -3.13564 D63 -0.00210 0.00000 -0.00005 0.00015 0.00011 -0.00199 D64 3.13706 0.00000 -0.00015 0.00026 0.00011 3.13718 D65 -3.13984 0.00000 -0.00007 -0.00002 -0.00008 -3.13993 D66 -0.00068 0.00000 -0.00017 0.00009 -0.00008 -0.00076 D67 0.00582 -0.00001 0.00029 -0.00039 -0.00009 0.00573 D68 -3.11544 -0.00002 0.00044 -0.00148 -0.00104 -3.11647 D69 -3.13333 -0.00001 0.00040 -0.00049 -0.00010 -3.13343 D70 0.02859 -0.00002 0.00054 -0.00158 -0.00104 0.02755 D71 -0.00578 0.00001 -0.00030 0.00037 0.00007 -0.00571 D72 3.13326 0.00001 -0.00043 0.00048 0.00005 3.13331 D73 3.11552 0.00002 -0.00044 0.00145 0.00101 3.11654 D74 -0.02862 0.00002 -0.00057 0.00156 0.00099 -0.02763 D75 -2.61987 0.00003 0.00135 0.00811 0.00947 -2.61040 D76 -0.50813 0.00002 0.00198 0.00745 0.00943 -0.49870 D77 1.57791 0.00004 0.00171 0.00787 0.00958 1.58749 D78 0.54272 0.00002 0.00151 0.00697 0.00848 0.55120 D79 2.65445 0.00001 0.00214 0.00631 0.00844 2.66290 D80 -1.54269 0.00002 0.00187 0.00672 0.00860 -1.53410 D81 0.00198 -0.00000 0.00005 -0.00011 -0.00006 0.00191 D82 3.13952 -0.00000 0.00003 -0.00001 0.00002 3.13954 D83 -3.13707 -0.00000 0.00018 -0.00022 -0.00004 -3.13711 D84 0.00048 -0.00000 0.00016 -0.00012 0.00004 0.00051 Item Value Threshold Converged? Maximum Force 0.002142 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.030205 0.001800 NO RMS Displacement 0.007868 0.001200 NO Predicted change in Energy=-1.700558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530713 0.015259 -0.091170 2 6 0 0.274386 -0.013849 1.392132 3 6 0 1.330730 -0.013131 2.306788 4 6 0 1.087575 -0.009984 3.669628 5 6 0 -0.222270 -0.009235 4.187309 6 6 0 -1.282395 -0.014943 3.263174 7 6 0 -1.027479 -0.018395 1.900408 8 1 0 -1.865210 -0.026965 1.210964 9 1 0 -2.296604 -0.019083 3.632932 10 6 0 -0.344706 -0.007303 5.639943 11 6 0 -1.361606 -0.004757 6.536549 12 6 0 -2.828996 -0.003263 6.382033 13 6 0 -3.577378 0.002192 7.664961 14 6 0 -4.919724 0.002724 7.683871 15 6 0 -5.803810 0.006722 8.842635 16 6 0 -7.190734 0.006123 8.636559 17 6 0 -8.079009 0.011793 9.702747 18 6 0 -7.620451 0.015926 11.020627 19 6 0 -6.236166 0.021261 11.230432 20 6 0 -5.346355 0.015674 10.170160 21 1 0 -4.282989 0.022055 10.375948 22 1 0 -5.853092 0.032387 12.245291 23 6 0 -8.580214 -0.010271 12.180830 24 1 0 -8.171182 0.509572 13.049212 25 1 0 -9.532412 0.456046 11.921717 26 1 0 -8.793695 -1.039271 12.488150 27 1 0 -9.145958 0.015320 9.507701 28 1 0 -7.571600 0.004561 7.621286 29 1 0 -5.408093 -0.000951 6.712414 30 1 0 -2.999838 0.005422 8.582098 31 8 0 -3.421470 -0.006391 5.305189 32 1 0 -1.042460 -0.002942 7.573797 33 1 0 0.633593 -0.006874 6.116700 34 1 0 1.926461 -0.011377 4.357334 35 1 0 2.353572 -0.017553 1.945788 36 1 0 0.583051 1.046043 -0.456981 37 1 0 1.476716 -0.467651 -0.343265 38 1 0 -0.266852 -0.484892 -0.643544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505568 0.000000 3 C 2.528050 1.397305 0.000000 4 C 3.801886 2.418322 1.384365 0.000000 5 C 4.344303 2.838961 2.438890 1.408435 0.000000 6 C 3.813122 2.434002 2.782643 2.404577 1.406387 7 C 2.528928 1.397575 2.392974 2.757474 2.424533 8 H 2.727230 2.147292 3.378618 3.842429 3.399735 9 H 4.675878 3.410454 3.862156 3.384391 2.147160 10 C 5.797631 4.292693 3.730555 2.435894 1.457786 11 C 6.892599 5.398293 5.013942 3.770643 2.610945 12 C 7.293172 5.876241 5.823319 4.764108 3.407620 13 C 8.776910 7.361027 7.266345 6.142037 4.832281 14 C 9.495193 8.158740 8.245087 7.225092 5.855952 15 C 10.951672 9.615346 9.675709 8.616929 7.268143 16 C 11.653072 10.402410 10.615165 9.654070 8.267742 17 C 13.040250 11.783300 11.968459 10.973844 9.599419 18 C 13.780911 12.451395 12.492216 11.395945 10.071144 19 C 13.189745 11.797486 11.700023 10.526344 9.261396 20 C 11.825177 10.423405 10.315857 9.146203 7.877269 21 H 11.520951 10.073723 9.829874 8.591781 7.402004 22 H 13.890339 12.463514 12.263083 11.032527 9.830512 23 C 15.284359 13.957076 13.990123 12.880478 11.565104 24 H 15.768226 14.404481 14.351279 13.189811 11.915858 25 H 15.677061 14.396745 14.514643 13.457277 12.112651 26 H 15.693818 14.366739 14.395037 13.284023 11.976404 27 H 13.629978 12.434074 12.712787 11.781721 10.389389 28 H 11.186133 10.018093 10.368013 9.518253 8.112031 29 H 9.030971 7.784351 8.051175 7.173028 5.767927 30 H 9.364319 7.900413 7.624545 6.390583 5.198968 31 O 6.688865 5.382511 5.619063 4.796516 3.388886 32 H 7.824763 6.320378 5.776982 4.447430 3.484401 33 H 6.208762 4.738209 3.873173 2.488830 2.110701 34 H 4.662403 3.394375 2.135330 1.084744 2.155448 35 H 2.733696 2.151643 1.084687 2.138792 3.414593 36 H 1.095021 2.153571 3.052752 4.289364 4.830278 37 H 1.091638 2.159430 2.692709 4.057610 4.860329 38 H 1.091503 2.158425 3.388110 4.545708 4.854419 6 7 8 9 10 6 C 0.000000 7 C 1.386407 0.000000 8 H 2.133398 1.084989 0.000000 9 H 1.079518 2.147631 2.460099 0.000000 10 C 2.555063 3.801371 4.682753 2.799668 0.000000 11 C 3.274348 4.648185 5.349389 3.050479 1.355726 12 C 3.481292 4.830182 5.260171 2.800224 2.592762 13 C 4.964168 6.303370 6.677308 4.230614 3.814571 14 C 5.724774 6.971260 7.157476 4.826111 5.010842 15 C 7.181507 8.426653 8.588138 6.280300 6.329237 16 C 7.986375 9.130282 9.137930 6.999245 7.473151 17 C 9.362840 10.516723 10.522508 8.383305 8.736485 18 C 10.017483 11.253748 11.373395 9.106185 9.049240 19 C 9.381810 10.685567 10.931483 8.558259 8.121803 20 C 8.013935 9.329665 9.611835 7.213705 6.748324 21 H 7.719875 9.079358 9.478659 7.029629 6.159600 22 H 10.078290 11.415153 11.732991 9.317939 8.600843 23 C 11.523141 12.756605 12.861941 10.608978 10.516977 24 H 11.979024 13.251681 13.423757 11.111096 10.789724 25 H 11.968918 13.152400 13.181029 11.013021 11.139539 26 H 11.940228 13.170292 13.274170 11.030316 10.924665 27 H 10.041447 11.125725 11.038430 9.023733 9.613642 28 H 7.651642 8.692209 8.582314 6.613102 7.493588 29 H 5.377623 6.507341 6.543596 4.377774 5.175724 30 H 5.589363 6.966760 7.458019 4.998939 3.963100 31 O 2.957286 4.162196 4.380074 2.015423 3.094921 32 H 4.317312 5.673430 6.415850 4.135645 2.055887 33 H 3.437104 4.531712 5.505513 3.841265 1.088286 34 H 3.390273 3.842173 4.927135 4.284752 2.608314 35 H 3.867269 3.381356 4.282310 4.946777 4.574669 36 H 4.294780 3.046985 3.150773 5.114127 6.256417 37 H 4.563336 3.392181 3.711913 5.499936 6.271226 38 H 4.063819 2.695898 2.490712 4.756587 6.302092 11 12 13 14 15 11 C 0.000000 12 C 1.475504 0.000000 13 C 2.486565 1.485263 0.000000 14 C 3.738531 2.462917 1.342480 0.000000 15 C 5.005131 3.860593 2.518717 1.457518 0.000000 16 C 6.195877 4.909962 3.741706 2.462745 1.402151 17 C 7.426209 6.212085 4.941391 3.749269 2.432355 18 C 7.699384 6.668954 5.254248 4.292789 2.836180 19 C 6.767168 5.925907 4.447708 3.783049 2.426668 20 C 5.392752 4.548335 3.066836 2.522660 1.404160 21 H 4.824540 4.250422 2.801380 2.766420 2.159670 22 H 7.263922 6.597288 5.114607 4.656029 3.403109 23 C 9.163310 8.167166 6.739555 5.798448 4.341919 24 H 9.436611 8.558809 7.095817 6.294104 4.853101 25 H 9.796655 8.708321 7.334057 6.280265 4.856451 26 H 9.577459 8.598581 7.180374 6.258953 4.829419 27 H 8.332124 7.047989 5.865574 4.602996 3.407689 28 H 6.304028 4.901847 3.994462 2.652615 2.148670 29 H 4.050308 2.600172 2.063704 1.087311 2.166678 30 H 2.620721 2.206705 1.083837 2.119618 2.816050 31 O 2.399852 1.229076 2.364932 2.811223 4.264884 32 H 1.085238 2.147560 2.536561 3.878830 4.927524 33 H 2.038896 3.472742 4.486587 5.770221 6.990784 34 H 3.944668 5.168544 6.421279 7.611590 8.937301 35 H 5.905742 6.821986 8.239265 9.264278 10.682227 36 H 7.334530 7.714612 9.185028 9.881423 11.329389 37 H 7.456687 7.999028 9.481366 10.274756 11.730807 38 H 7.278925 7.493683 8.957013 9.551588 10.994871 16 17 18 19 20 16 C 0.000000 17 C 1.387739 0.000000 18 C 2.422505 1.395386 0.000000 19 C 2.763984 2.393739 1.400104 0.000000 20 C 2.398699 2.772344 2.427922 1.384187 0.000000 21 H 3.388319 3.855266 3.399161 2.131911 1.083114 22 H 3.848755 3.379299 2.150262 1.084807 2.136172 23 C 3.806939 2.528358 1.505957 2.529588 3.808059 24 H 4.548213 3.384540 2.159200 2.700128 4.063560 25 H 4.059329 2.689530 2.158997 3.395902 4.559052 26 H 4.300824 3.061696 2.154894 3.040976 4.286040 27 H 2.140531 1.084636 2.148516 3.381528 3.856921 28 H 1.084363 2.142427 3.399711 3.848325 3.383578 29 H 2.623013 4.009494 4.843089 4.593331 3.458337 30 H 4.191250 5.201333 5.224614 4.181835 2.833405 31 O 5.030460 6.405584 7.092120 6.559861 5.231979 32 H 6.239456 7.351575 7.426368 6.351862 5.026426 33 H 8.220094 9.421757 9.600950 8.564148 7.224321 34 H 10.071511 11.343871 11.642326 10.670943 9.310399 35 H 11.655933 13.000385 13.484619 12.648705 11.266334 36 H 12.008566 13.391080 14.145461 13.570097 12.212929 37 H 12.489451 13.873143 14.564694 13.916826 12.542727 38 H 11.588855 12.973906 13.797794 13.299632 11.957764 21 22 23 24 25 21 H 0.000000 22 H 2.441265 0.000000 23 C 4.660986 2.728217 0.000000 24 H 4.743633 2.499506 1.091618 0.000000 25 H 5.489462 3.717739 1.091454 1.768349 0.000000 26 H 5.092571 3.139199 1.094925 1.761030 1.761398 27 H 4.939875 4.282249 2.732461 3.706315 2.484162 28 H 4.289922 4.933099 4.669793 5.484242 4.747877 29 H 3.832475 5.550843 6.321868 6.931832 6.660007 30 H 2.205595 4.643357 6.640160 6.852158 7.350554 31 O 5.143502 7.353863 8.595760 9.099223 9.018642 32 H 4.284122 6.705690 8.834169 9.003416 9.549574 33 H 6.504983 8.924026 11.030318 11.218310 11.715809 34 H 8.647665 11.078954 13.099516 13.333511 13.738419 35 H 10.729077 13.169343 14.976776 15.307982 15.524822 36 H 11.919700 14.275824 15.645942 16.104088 15.996965 37 H 12.178486 14.575591 16.068727 16.534670 16.507087 38 H 11.739487 14.056874 15.290580 15.841684 15.640389 26 27 28 29 30 26 H 0.000000 27 H 3.181089 0.000000 28 H 5.125375 2.457088 0.000000 29 H 6.774920 4.667498 2.346667 0.000000 30 H 7.065225 6.215435 4.671635 3.048844 0.000000 31 O 9.028985 7.101503 4.752684 2.434539 3.303944 32 H 9.236151 8.331086 6.529317 4.449801 2.201833 33 H 11.425190 10.350797 8.342008 6.070986 4.390918 34 H 13.494017 12.211694 10.043247 7.703388 6.489787 35 H 15.376829 13.763096 11.433321 9.108482 8.526438 36 H 16.119812 13.964631 11.525685 9.401608 9.778801 37 H 16.445464 14.495378 12.063543 9.869195 9.996271 38 H 15.667029 13.495797 11.041120 8.987585 9.634422 31 32 33 34 35 31 O 0.000000 32 H 3.287291 0.000000 33 H 4.135467 2.220878 0.000000 34 H 5.431282 4.377237 2.183323 0.000000 35 H 6.681079 6.573259 4.511646 2.449084 0.000000 36 H 7.095521 8.260512 6.657663 5.108866 3.168483 37 H 7.490662 8.321182 6.531028 4.744058 2.492234 38 H 6.750408 8.267922 6.836681 5.481206 3.713445 36 37 38 36 H 0.000000 37 H 1.761487 0.000000 38 H 1.760937 1.769320 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.337904 -1.492526 0.022432 2 6 0 -6.061450 -0.694710 -0.007410 3 6 0 -6.083912 0.702413 -0.005597 4 6 0 -4.905994 1.429715 -0.003133 5 6 0 -3.646917 0.798515 -0.004195 6 6 0 -3.629005 -0.607741 -0.011000 7 6 0 -4.814709 -1.326227 -0.013753 8 1 0 -4.770129 -2.410259 -0.023201 9 1 0 -2.677277 -1.117194 -0.016533 10 6 0 -2.482548 1.675660 -0.002817 11 6 0 -1.136325 1.515422 -0.001812 12 6 0 -0.273252 0.318669 -0.002145 13 6 0 1.181917 0.616117 0.002005 14 6 0 2.090893 -0.371816 0.000822 15 6 0 3.543981 -0.258289 0.003376 16 6 0 4.314977 -1.429437 0.001067 17 6 0 5.701856 -1.380752 0.005314 18 6 0 6.378463 -0.160390 0.009669 19 6 0 5.612012 1.011273 0.016709 20 6 0 4.228518 0.967676 0.012546 21 1 0 3.673015 1.897457 0.020225 22 1 0 6.113087 1.973355 0.028045 23 6 0 7.883043 -0.102289 -0.018069 24 1 0 8.258169 0.781102 0.502056 25 1 0 8.325187 -0.985122 0.447106 26 1 0 8.253343 -0.055745 -1.047424 27 1 0 6.267765 -2.306050 0.007535 28 1 0 3.812131 -2.390158 -0.000701 29 1 0 1.692371 -1.383453 -0.003209 30 1 0 1.480504 1.658007 0.005719 31 8 0 -0.680923 -0.840821 -0.005732 32 1 0 -0.575953 2.444788 0.000125 33 1 0 -2.779376 2.722683 -0.001273 34 1 0 -4.952649 2.513455 -0.003646 35 1 0 -7.034876 1.224145 -0.008617 36 1 0 -7.644373 -1.698175 1.053382 37 1 0 -8.156973 -0.955098 -0.459203 38 1 0 -7.218452 -2.454863 -0.478583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6056792 0.0873470 0.0829262 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1271.0817334561 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.18D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.66D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000115 -0.000000 0.000033 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.303529565 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045833 0.000025600 -0.000173093 2 6 -0.000000768 -0.000021988 0.000271714 3 6 -0.000127946 -0.000017353 -0.000064229 4 6 -0.000115895 0.000002896 0.000157901 5 6 0.000088045 -0.000000949 -0.000402345 6 6 0.000317560 0.000018514 0.000177002 7 6 0.000036397 0.000012563 -0.000074479 8 1 0.000028161 0.000009912 0.000011333 9 1 0.000076362 -0.000018247 -0.000072424 10 6 -0.000120271 -0.000002613 0.000104653 11 6 -0.000340549 0.000011952 -0.000226797 12 6 -0.000129755 -0.000036968 -0.000246721 13 6 0.000099054 0.000003277 0.000174317 14 6 -0.000039426 0.000009327 -0.000312287 15 6 -0.000235880 -0.000000277 0.000285066 16 6 0.000225895 -0.000001159 -0.000062908 17 6 0.000033450 0.000032391 0.000171607 18 6 0.000088013 0.000020303 -0.000285715 19 6 -0.000047192 -0.000028650 -0.000049460 20 6 0.000019788 -0.000002298 -0.000078772 21 1 -0.000042882 0.000005831 -0.000014428 22 1 -0.000012319 -0.000010996 -0.000015076 23 6 -0.000142335 -0.000025785 0.000115514 24 1 0.000013893 0.000028020 -0.000019637 25 1 0.000047182 -0.000013051 -0.000026649 26 1 0.000047052 0.000003766 0.000010533 27 1 0.000019678 -0.000011313 0.000022615 28 1 0.000006217 0.000002170 0.000025590 29 1 0.000010244 -0.000002960 0.000089653 30 1 -0.000006646 -0.000003056 -0.000044879 31 8 0.000089516 0.000017460 0.000525372 32 1 0.000110235 0.000007894 0.000057673 33 1 0.000012466 -0.000005045 -0.000101367 34 1 -0.000005737 -0.000000814 -0.000020891 35 1 -0.000018166 0.000011350 0.000004260 36 1 -0.000014990 -0.000003383 0.000018809 37 1 -0.000017202 -0.000001814 0.000031643 38 1 0.000002919 -0.000014508 0.000036900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525372 RMS 0.000118284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000933464 RMS 0.000142257 Search for a local minimum. Step number 10 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.11D-05 DEPred=-1.70D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 7.3693D-01 7.7291D-02 Trust test= 1.24D+00 RLast= 2.58D-02 DXMaxT set to 4.38D-01 ITU= 1 1 1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00208 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.01120 0.01126 0.01287 0.01290 Eigenvalues --- 0.01761 0.01762 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 0.01769 Eigenvalues --- 0.01778 0.01779 0.01822 0.03187 0.03292 Eigenvalues --- 0.04976 0.06772 0.06814 0.06934 0.06950 Eigenvalues --- 0.14079 0.15741 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16052 0.16121 0.16274 0.20905 0.21868 Eigenvalues --- 0.22011 0.22046 0.22170 0.22970 0.23021 Eigenvalues --- 0.23364 0.23694 0.24135 0.24908 0.24995 Eigenvalues --- 0.25055 0.25430 0.25498 0.27972 0.28519 Eigenvalues --- 0.28578 0.28743 0.30169 0.33335 0.34619 Eigenvalues --- 0.34751 0.34795 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34817 0.34832 Eigenvalues --- 0.34983 0.35812 0.38138 0.38169 0.38611 Eigenvalues --- 0.40084 0.41210 0.41775 0.41784 0.41790 Eigenvalues --- 0.41792 0.41808 0.42434 0.51653 0.60260 Eigenvalues --- 0.65655 0.79219 1.13903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-7.51727471D-06. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.21880 -2.00000 1.86721 0.29548 -0.38149 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00637300 RMS(Int)= 0.00012920 Iteration 2 RMS(Cart)= 0.00002880 RMS(Int)= 0.00012651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84511 0.00009 -0.00050 0.00078 0.00029 2.84540 R2 2.06929 -0.00001 0.00015 -0.00015 0.00001 2.06930 R3 2.06290 -0.00002 0.00006 -0.00012 -0.00005 2.06284 R4 2.06264 -0.00001 0.00007 -0.00009 -0.00002 2.06262 R5 2.64052 -0.00019 0.00012 -0.00030 -0.00018 2.64034 R6 2.64103 -0.00014 0.00010 -0.00017 -0.00008 2.64096 R7 2.61607 -0.00006 -0.00015 0.00021 0.00006 2.61614 R8 2.04976 -0.00002 -0.00000 -0.00002 -0.00002 2.04974 R9 2.66156 -0.00019 0.00015 -0.00052 -0.00037 2.66118 R10 2.04987 -0.00002 0.00007 -0.00007 -0.00000 2.04987 R11 2.65769 -0.00032 0.00005 -0.00074 -0.00069 2.65699 R12 2.75482 0.00012 -0.00020 0.00042 0.00021 2.75503 R13 2.61993 -0.00001 -0.00019 0.00027 0.00008 2.62001 R14 2.03999 -0.00010 0.00007 -0.00005 0.00001 2.04001 R15 2.05033 -0.00003 0.00004 -0.00008 -0.00004 2.05029 R16 2.56195 0.00020 0.00031 -0.00043 -0.00012 2.56183 R17 2.05656 -0.00003 0.00005 -0.00011 -0.00006 2.05650 R18 2.78830 -0.00007 -0.00019 -0.00042 -0.00061 2.78769 R19 2.05080 0.00009 -0.00005 0.00035 0.00030 2.05111 R20 2.80674 -0.00006 -0.00023 -0.00019 -0.00042 2.80632 R21 2.32262 -0.00050 0.00013 -0.00066 -0.00053 2.32208 R22 2.53692 0.00001 -0.00001 -0.00014 -0.00015 2.53677 R23 2.04816 -0.00004 0.00022 -0.00026 -0.00004 2.04812 R24 2.75431 0.00005 -0.00100 0.00154 0.00054 2.75485 R25 2.05472 -0.00008 0.00020 -0.00037 -0.00017 2.05455 R26 2.64968 -0.00022 -0.00001 -0.00040 -0.00041 2.64927 R27 2.65348 -0.00016 0.00001 -0.00017 -0.00015 2.65333 R28 2.62245 0.00001 -0.00016 0.00040 0.00024 2.62269 R29 2.04915 -0.00003 0.00005 -0.00008 -0.00003 2.04912 R30 2.63690 -0.00019 0.00012 -0.00041 -0.00030 2.63660 R31 2.04967 -0.00002 0.00001 -0.00004 -0.00003 2.04963 R32 2.64581 -0.00010 0.00020 -0.00022 -0.00002 2.64579 R33 2.84585 0.00008 -0.00048 0.00077 0.00029 2.84613 R34 2.61573 -0.00009 -0.00017 0.00010 -0.00007 2.61566 R35 2.04999 -0.00002 -0.00000 -0.00001 -0.00001 2.04998 R36 2.04679 -0.00004 0.00014 -0.00022 -0.00008 2.04671 R37 2.06286 0.00000 0.00008 -0.00003 0.00005 2.06291 R38 2.06255 -0.00004 0.00006 -0.00018 -0.00012 2.06243 R39 2.06911 -0.00001 0.00015 -0.00014 0.00001 2.06911 A1 1.93421 -0.00001 0.00011 -0.00014 -0.00003 1.93418 A2 1.94605 -0.00003 0.00035 -0.00052 -0.00017 1.94587 A3 1.94477 -0.00004 0.00034 -0.00062 -0.00027 1.94450 A4 1.87324 0.00003 -0.00037 0.00062 0.00025 1.87349 A5 1.87256 0.00003 -0.00039 0.00054 0.00015 1.87271 A6 1.88983 0.00002 -0.00011 0.00021 0.00011 1.88993 A7 2.11319 0.00001 0.00019 -0.00020 -0.00002 2.11317 A8 2.11409 0.00000 0.00006 -0.00021 -0.00015 2.11394 A9 2.05573 -0.00001 -0.00025 0.00041 0.00017 2.05590 A10 2.10787 -0.00000 0.00005 -0.00004 0.00001 2.10788 A11 2.08866 -0.00000 0.00005 -0.00005 0.00000 2.08866 A12 2.08665 0.00000 -0.00011 0.00009 -0.00002 2.08663 A13 2.12374 0.00000 0.00021 -0.00053 -0.00031 2.12343 A14 2.08092 -0.00002 0.00001 0.00010 0.00011 2.08103 A15 2.07852 0.00001 -0.00022 0.00042 0.00020 2.07872 A16 2.04823 0.00001 -0.00034 0.00073 0.00039 2.04863 A17 2.03127 -0.00036 -0.00014 -0.00008 -0.00022 2.03105 A18 2.20368 0.00035 0.00048 -0.00065 -0.00018 2.20350 A19 2.10285 0.00004 0.00018 -0.00012 0.00006 2.10291 A20 2.07503 0.00002 -0.00018 0.00029 0.00011 2.07514 A21 2.10530 -0.00006 0.00000 -0.00017 -0.00017 2.10513 A22 2.12792 -0.00004 0.00014 -0.00045 -0.00032 2.12761 A23 2.08078 0.00001 -0.00003 0.00013 0.00010 2.08088 A24 2.07448 0.00003 -0.00011 0.00032 0.00022 2.07470 A25 2.37750 0.00093 0.00082 0.00038 0.00119 2.37869 A26 1.94017 -0.00057 -0.00032 -0.00113 -0.00145 1.93872 A27 1.96551 -0.00037 -0.00049 0.00075 0.00026 1.96577 A28 2.31407 0.00090 0.00041 0.00093 0.00133 2.31540 A29 1.99492 -0.00054 -0.00005 -0.00156 -0.00161 1.99331 A30 1.97420 -0.00036 -0.00036 0.00064 0.00028 1.97447 A31 1.99396 -0.00023 0.00121 -0.00065 -0.00043 1.99353 A32 2.17870 0.00032 0.00085 0.00031 0.00016 2.17886 A33 2.11053 -0.00009 0.00093 0.00034 0.00027 2.11080 A34 2.11296 -0.00004 -0.00020 -0.00022 -0.00042 2.11254 A35 2.05153 0.00000 0.00013 0.00005 0.00017 2.05171 A36 2.11869 0.00004 0.00007 0.00017 0.00025 2.11894 A37 2.23662 -0.00017 -0.00002 -0.00121 -0.00123 2.23539 A38 2.02252 0.00012 -0.00037 0.00090 0.00053 2.02306 A39 2.02404 0.00005 0.00039 0.00031 0.00070 2.02474 A40 2.07503 -0.00002 0.00026 -0.00010 0.00016 2.07519 A41 2.15801 -0.00007 -0.00031 -0.00028 -0.00059 2.15742 A42 2.05014 0.00009 0.00005 0.00038 0.00043 2.05057 A43 2.11790 -0.00004 -0.00005 -0.00021 -0.00026 2.11764 A44 2.07719 0.00002 -0.00001 0.00015 0.00014 2.07733 A45 2.08808 0.00002 0.00006 0.00006 0.00012 2.08820 A46 2.11213 -0.00002 0.00010 -0.00018 -0.00008 2.11205 A47 2.08461 0.00003 -0.00013 0.00030 0.00017 2.08478 A48 2.08644 -0.00001 0.00003 -0.00012 -0.00009 2.08635 A49 2.05607 0.00003 -0.00014 0.00037 0.00023 2.05630 A50 2.11546 0.00002 0.00011 -0.00002 0.00010 2.11556 A51 2.11149 -0.00005 0.00003 -0.00035 -0.00033 2.11116 A52 2.11856 -0.00001 0.00003 -0.00015 -0.00012 2.11843 A53 2.08216 -0.00000 0.00004 -0.00004 0.00000 2.08216 A54 2.08247 0.00001 -0.00007 0.00019 0.00012 2.08259 A55 2.11155 -0.00004 0.00001 -0.00021 -0.00020 2.11135 A56 2.09383 0.00002 -0.00021 0.00015 -0.00006 2.09377 A57 2.07780 0.00003 0.00020 0.00005 0.00026 2.07806 A58 1.94526 -0.00003 0.00032 -0.00058 -0.00026 1.94500 A59 1.94515 -0.00004 0.00037 -0.00059 -0.00022 1.94493 A60 1.93568 -0.00001 0.00011 -0.00013 -0.00003 1.93566 A61 1.88840 0.00003 -0.00013 0.00024 0.00012 1.88852 A62 1.87268 0.00002 -0.00040 0.00040 0.00000 1.87268 A63 1.87345 0.00004 -0.00034 0.00076 0.00042 1.87387 D1 -1.56901 -0.00001 -0.00095 -0.00338 -0.00433 -1.57334 D2 1.55245 -0.00001 -0.00087 -0.00348 -0.00435 1.54809 D3 0.51652 0.00000 -0.00111 -0.00304 -0.00415 0.51237 D4 -2.64521 0.00000 -0.00103 -0.00314 -0.00417 -2.64938 D5 2.63033 -0.00001 -0.00076 -0.00357 -0.00432 2.62601 D6 -0.53139 -0.00001 -0.00068 -0.00366 -0.00435 -0.53574 D7 3.11637 0.00000 -0.00004 0.00023 0.00019 3.11656 D8 -0.02787 0.00001 -0.00012 0.00049 0.00037 -0.02751 D9 -0.00575 0.00000 -0.00012 0.00033 0.00022 -0.00553 D10 3.13320 0.00001 -0.00020 0.00059 0.00039 3.13359 D11 -3.11601 -0.00001 0.00008 -0.00039 -0.00031 -3.11632 D12 0.02785 -0.00000 0.00012 -0.00030 -0.00019 0.02767 D13 0.00609 -0.00001 0.00016 -0.00049 -0.00033 0.00576 D14 -3.13323 -0.00000 0.00019 -0.00040 -0.00021 -3.13344 D15 0.00153 0.00000 -0.00003 0.00008 0.00005 0.00158 D16 3.13960 -0.00000 -0.00001 -0.00002 -0.00003 3.13958 D17 -3.13742 -0.00000 0.00005 -0.00017 -0.00013 -3.13754 D18 0.00065 -0.00000 0.00008 -0.00028 -0.00020 0.00045 D19 0.00250 -0.00000 0.00015 -0.00035 -0.00020 0.00230 D20 3.14047 -0.00000 0.00022 -0.00019 0.00003 3.14050 D21 -3.13557 -0.00000 0.00012 -0.00024 -0.00013 -3.13570 D22 0.00239 -0.00000 0.00019 -0.00008 0.00011 0.00250 D23 -0.00220 0.00000 -0.00010 0.00020 0.00009 -0.00210 D24 3.13675 -0.00001 0.00000 -0.00033 -0.00033 3.13642 D25 -3.13976 0.00000 -0.00018 0.00001 -0.00017 -3.13993 D26 -0.00081 -0.00001 -0.00008 -0.00052 -0.00059 -0.00140 D27 3.14020 -0.00000 -0.00007 -0.00169 -0.00176 3.13844 D28 -0.00015 -0.00000 0.00004 -0.00163 -0.00160 -0.00175 D29 -0.00539 -0.00000 0.00001 -0.00151 -0.00150 -0.00689 D30 3.13744 -0.00000 0.00011 -0.00145 -0.00134 3.13611 D31 -0.00214 0.00000 -0.00005 0.00022 0.00018 -0.00196 D32 3.13719 0.00000 -0.00008 0.00014 0.00006 3.13725 D33 -3.14105 0.00001 -0.00015 0.00076 0.00061 -3.14044 D34 -0.00172 0.00001 -0.00019 0.00068 0.00049 -0.00123 D35 0.00040 0.00000 -0.00000 0.00010 0.00010 0.00049 D36 -3.14056 0.00000 0.00008 0.00037 0.00045 -3.14011 D37 3.14073 0.00000 -0.00011 0.00004 -0.00007 3.14067 D38 -0.00022 0.00000 -0.00002 0.00031 0.00029 0.00007 D39 -3.13964 0.00001 -0.00014 0.00116 0.00101 -3.13863 D40 0.00218 -0.00001 0.00108 -0.00030 0.00079 0.00298 D41 0.00132 0.00000 -0.00023 0.00090 0.00066 0.00198 D42 -3.14004 -0.00001 0.00099 -0.00056 0.00044 -3.13960 D43 -3.14039 -0.00001 0.00062 -0.00036 0.00026 -3.14013 D44 0.00090 -0.00001 0.00059 -0.00046 0.00013 0.00103 D45 0.00098 0.00001 -0.00058 0.00104 0.00046 0.00145 D46 -3.14091 0.00001 -0.00061 0.00094 0.00033 -3.14058 D47 3.14072 0.00000 -0.00003 -0.00005 -0.00008 3.14064 D48 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00001 D49 -0.00056 0.00000 0.00000 0.00006 0.00006 -0.00050 D50 -3.14138 0.00000 0.00004 0.00021 0.00024 -3.14113 D51 -3.14124 0.00000 0.00031 0.00083 0.00114 -3.14010 D52 0.00418 0.00000 0.00022 0.00100 0.00121 0.00539 D53 -0.00042 0.00000 0.00028 0.00068 0.00096 0.00053 D54 -3.13818 0.00000 0.00018 0.00084 0.00103 -3.13716 D55 -3.13992 0.00000 -0.00023 0.00035 0.00012 -3.13980 D56 -0.00196 0.00000 -0.00017 0.00026 0.00009 -0.00187 D57 -0.00192 0.00000 -0.00014 0.00019 0.00005 -0.00187 D58 3.13604 0.00000 -0.00008 0.00010 0.00002 3.13606 D59 3.13976 -0.00000 0.00023 -0.00040 -0.00017 3.13959 D60 0.00218 0.00000 0.00021 -0.00015 0.00006 0.00224 D61 0.00195 -0.00000 0.00013 -0.00023 -0.00010 0.00185 D62 -3.13564 0.00000 0.00012 0.00001 0.00013 -3.13550 D63 -0.00199 0.00000 0.00000 0.00016 0.00016 -0.00183 D64 3.13718 0.00000 -0.00005 0.00027 0.00021 3.13739 D65 -3.13993 0.00000 -0.00006 0.00025 0.00019 -3.13973 D66 -0.00076 0.00000 -0.00011 0.00036 0.00024 -0.00052 D67 0.00573 -0.00001 0.00014 -0.00045 -0.00031 0.00542 D68 -3.11647 -0.00000 0.00000 -0.00023 -0.00023 -3.11670 D69 -3.13343 -0.00001 0.00019 -0.00056 -0.00036 -3.13379 D70 0.02755 -0.00001 0.00006 -0.00033 -0.00028 0.02727 D71 -0.00571 0.00000 -0.00015 0.00040 0.00026 -0.00546 D72 3.13331 0.00001 -0.00022 0.00055 0.00033 3.13363 D73 3.11654 0.00000 -0.00001 0.00019 0.00018 3.11672 D74 -0.02763 0.00001 -0.00008 0.00033 0.00025 -0.02738 D75 -2.61040 0.00003 0.00289 0.01126 0.01415 -2.59625 D76 -0.49870 0.00001 0.00321 0.01076 0.01397 -0.48473 D77 1.58749 0.00003 0.00310 0.01123 0.01433 1.60182 D78 0.55120 0.00003 0.00274 0.01148 0.01423 0.56542 D79 2.66290 0.00001 0.00307 0.01098 0.01405 2.67694 D80 -1.53410 0.00003 0.00296 0.01145 0.01441 -1.51969 D81 0.00191 -0.00000 0.00001 -0.00007 -0.00005 0.00186 D82 3.13954 -0.00000 0.00002 -0.00031 -0.00029 3.13925 D83 -3.13711 -0.00000 0.00009 -0.00021 -0.00012 -3.13723 D84 0.00051 -0.00000 0.00010 -0.00045 -0.00035 0.00016 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.029743 0.001800 NO RMS Displacement 0.006372 0.001200 NO Predicted change in Energy=-3.612043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538109 0.018556 -0.091080 2 6 0 0.278541 -0.012227 1.391778 3 6 0 1.332831 -0.011848 2.308656 4 6 0 1.086738 -0.010468 3.671006 5 6 0 -0.224194 -0.011294 4.185390 6 6 0 -1.282128 -0.016453 3.259298 7 6 0 -1.024464 -0.018002 1.897001 8 1 0 -1.860638 -0.026138 1.205698 9 1 0 -2.297143 -0.022081 3.626841 10 6 0 -0.349903 -0.011104 5.637857 11 6 0 -1.367697 -0.008693 6.533354 12 6 0 -2.834810 -0.005637 6.379288 13 6 0 -3.582152 0.000325 7.662560 14 6 0 -4.924412 0.001955 7.681872 15 6 0 -5.806889 0.006497 8.842220 16 6 0 -7.193944 0.005674 8.638528 17 6 0 -8.080215 0.011981 9.706543 18 6 0 -7.619030 0.017191 11.023338 19 6 0 -6.234380 0.022559 11.230641 20 6 0 -5.346640 0.016277 10.168687 21 1 0 -4.282870 0.022977 10.372137 22 1 0 -5.849475 0.034204 12.244794 23 6 0 -8.576419 -0.008020 12.185720 24 1 0 -8.171240 0.524834 13.048033 25 1 0 -9.533912 0.445523 11.923734 26 1 0 -8.777955 -1.036208 12.503647 27 1 0 -9.147560 0.015114 9.513765 28 1 0 -7.576666 0.003458 7.623972 29 1 0 -5.413551 -0.001344 6.710903 30 1 0 -3.004120 0.002881 8.579366 31 8 0 -3.427632 -0.007701 5.302955 32 1 0 -1.047924 -0.008085 7.570579 33 1 0 0.627985 -0.012101 6.115378 34 1 0 1.924067 -0.012112 4.360604 35 1 0 2.356446 -0.014973 1.949873 36 1 0 0.586285 1.049701 -0.456454 37 1 0 1.486921 -0.459889 -0.340994 38 1 0 -0.255912 -0.485332 -0.645140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505720 0.000000 3 C 2.528090 1.397209 0.000000 4 C 3.801990 2.418277 1.384399 0.000000 5 C 4.343983 2.838487 2.438536 1.408238 0.000000 6 C 3.813072 2.433789 2.782400 2.404384 1.406021 7 C 2.528920 1.397535 2.392977 2.757594 2.424293 8 H 2.727199 2.147301 3.378604 3.842527 3.399519 9 H 4.675814 3.410241 3.861920 3.384188 2.146906 10 C 5.797427 4.292334 3.730305 2.435660 1.457897 11 C 6.893182 5.398695 5.014074 3.770582 2.611617 12 C 7.296768 5.879477 5.825746 4.765852 3.410064 13 C 8.780422 7.363953 7.267839 6.142568 4.833914 14 C 9.500431 8.163099 8.247710 7.226418 5.858123 15 C 10.957326 9.619869 9.677985 8.617646 7.269997 16 C 11.661512 10.409309 10.619485 9.656408 8.270921 17 C 13.048715 11.790025 11.972248 10.975483 9.602121 18 C 13.786558 12.455498 12.493291 11.395084 10.071839 19 C 13.192725 11.799261 11.698961 10.523684 9.260618 20 C 11.827640 10.424854 10.314853 9.143791 7.876551 21 H 11.520450 10.072465 9.826344 8.587139 7.399315 22 H 13.891553 12.463654 12.260280 11.028276 9.828522 23 C 15.290361 13.961357 13.991056 12.879323 11.565680 24 H 15.771663 14.406786 14.350944 13.188075 11.915931 25 H 15.683866 14.401939 14.517059 13.457846 12.114516 26 H 15.701233 14.371579 14.394969 13.280807 11.975420 27 H 13.640574 12.442620 12.718212 11.784708 10.393207 28 H 11.196956 10.027201 10.374582 9.522641 8.116829 29 H 9.038231 7.790578 8.055653 7.175988 5.771285 30 H 9.366123 7.901741 7.624380 6.389624 5.199540 31 O 6.695028 5.388232 5.623865 4.800292 3.392784 32 H 7.824143 6.319581 5.775451 4.445610 3.483970 33 H 6.207184 4.736508 3.871426 2.487049 2.109756 34 H 4.662543 3.394361 2.135428 1.084743 2.155395 35 H 2.733672 2.151551 1.084677 2.138804 3.414272 36 H 1.095024 2.153685 3.054513 4.290727 4.830041 37 H 1.091609 2.159417 2.691678 4.056879 4.859763 38 H 1.091492 2.158357 3.387212 4.545033 4.853837 6 7 8 9 10 6 C 0.000000 7 C 1.386450 0.000000 8 H 2.133551 1.084966 0.000000 9 H 1.079525 2.147574 2.460180 0.000000 10 C 2.554724 3.801195 4.682582 2.799294 0.000000 11 C 3.275184 4.649050 5.350440 3.051535 1.355664 12 C 3.485008 4.834088 5.264548 2.804518 2.593166 13 C 4.967808 6.307438 6.682468 4.235420 3.814051 14 C 5.729375 6.976727 7.164379 4.831811 5.010419 15 C 7.186307 8.432571 8.595954 6.286439 6.328265 16 C 7.992883 9.138447 9.148340 7.006885 7.472965 17 C 9.369193 10.524897 10.533231 8.390939 8.735700 18 C 10.021865 11.259643 11.381872 9.112200 9.046790 19 C 9.384489 10.689327 10.937617 8.562804 8.118339 20 C 8.016295 9.332907 9.617129 7.217801 6.745113 21 H 7.720006 9.080023 9.481204 7.031655 6.154900 22 H 10.079800 11.417542 11.737806 9.321553 8.596450 23 C 11.527696 12.762831 12.871011 10.615268 10.514280 24 H 11.982162 13.255813 13.430122 11.115889 10.787550 25 H 11.974048 13.159062 13.190068 11.019433 11.138526 26 H 11.945096 13.177796 13.285826 11.037530 10.918881 27 H 10.049099 11.135568 11.051015 9.032468 9.613643 28 H 7.659765 8.702299 8.594655 6.622015 7.494730 29 H 5.383536 6.514446 6.552181 4.384503 5.176104 30 H 5.591848 6.969467 7.461861 5.002794 3.962012 31 O 2.963073 4.168434 4.386722 2.021775 3.095899 32 H 4.317646 5.673635 6.416583 4.136884 2.054910 33 H 3.435949 4.530489 5.504398 3.840481 1.088253 34 H 3.390070 3.842293 4.927232 4.284521 2.608125 35 H 3.867017 3.381326 4.282256 4.946531 4.574448 36 H 4.293537 3.045202 3.147636 5.112354 6.256387 37 H 4.563591 3.392778 3.713023 5.500411 6.270725 38 H 4.064185 2.696581 2.492309 4.757210 6.301570 11 12 13 14 15 11 C 0.000000 12 C 1.475183 0.000000 13 C 2.485759 1.485039 0.000000 14 C 3.737570 2.462360 1.342400 0.000000 15 C 5.003750 3.859978 2.518152 1.457804 0.000000 16 C 6.194927 4.909821 3.741335 2.462921 1.401932 17 C 7.424786 6.211699 4.940706 3.749465 2.432097 18 C 7.696739 6.667569 5.252761 4.292621 2.835709 19 C 6.763881 5.923976 4.445898 3.782883 2.426430 20 C 5.389643 4.546351 3.065019 2.522445 1.404079 21 H 4.820321 4.247416 2.798808 2.765781 2.159526 22 H 7.260077 6.594994 5.112609 4.655861 3.402953 23 C 9.160508 8.165827 6.738082 5.798440 4.341601 24 H 9.434717 8.557514 7.094939 6.293725 4.852597 25 H 9.795385 8.707605 7.333434 6.279939 4.855839 26 H 9.571422 8.595977 7.176831 6.259161 4.829132 27 H 8.331248 7.048134 5.865233 4.603367 3.407511 28 H 6.304038 4.902502 3.994702 2.652887 2.148546 29 H 4.049754 2.599979 2.063898 1.087220 2.167323 30 H 2.619958 2.206599 1.083817 2.119674 2.815070 31 O 2.399420 1.228794 2.364672 2.810638 4.264676 32 H 1.085398 2.147589 2.535910 3.878098 4.925955 33 H 2.038986 3.472844 4.485441 5.769161 6.988821 34 H 3.944181 5.169336 6.420398 7.611352 8.936045 35 H 5.905725 6.824145 8.240266 9.266445 10.683864 36 H 7.334552 7.716541 9.186699 9.884225 11.332532 37 H 7.457150 8.002868 9.484944 10.280314 11.736634 38 H 7.279700 7.498228 8.962010 9.558842 11.002965 16 17 18 19 20 16 C 0.000000 17 C 1.387866 0.000000 18 C 2.422426 1.395230 0.000000 19 C 2.764073 2.393761 1.400093 0.000000 20 C 2.398756 2.772368 2.427795 1.384149 0.000000 21 H 3.388223 3.855251 3.399126 2.131999 1.083071 22 H 3.848840 3.379262 2.150249 1.084801 2.136208 23 C 3.807098 2.528425 1.506108 2.529478 3.807951 24 H 4.546248 3.381842 2.159173 2.703076 4.065419 25 H 4.057277 2.686471 2.158924 3.397968 4.560448 26 H 4.305085 3.067463 2.155011 3.035014 4.281786 27 H 2.140735 1.084620 2.148306 3.381470 3.856931 28 H 1.084346 2.142601 3.399658 3.848397 3.383601 29 H 2.624040 4.010628 4.843715 4.593731 3.458476 30 H 4.190242 5.199745 5.222126 4.179022 2.830816 31 O 5.031036 6.406130 7.091630 6.558674 5.230536 32 H 6.238130 7.349548 7.423046 6.347938 5.022919 33 H 8.218831 9.419649 9.596989 8.559157 7.219852 34 H 10.071696 11.343073 11.638882 10.665780 9.305794 35 H 11.659695 13.003483 13.484767 12.646595 11.264432 36 H 12.014185 13.396701 14.148459 13.570729 12.213156 37 H 12.498239 13.881849 14.570311 13.919554 12.545026 38 H 11.600167 12.985545 13.806571 13.305420 11.962691 21 22 23 24 25 21 H 0.000000 22 H 2.441561 0.000000 23 C 4.660967 2.727911 0.000000 24 H 4.746757 2.505295 1.091645 0.000000 25 H 5.491761 3.721201 1.091388 1.768393 0.000000 26 H 5.086354 3.128704 1.094928 1.761055 1.761618 27 H 4.939846 4.282085 2.732412 3.701900 2.478400 28 H 4.289742 4.933167 4.670030 5.481404 4.744911 29 H 3.831927 5.551148 6.322769 6.931157 6.659630 30 H 2.202188 4.640300 6.637501 6.851317 7.349755 31 O 5.140912 7.352292 8.595490 9.097892 9.018135 32 H 4.279552 6.701117 8.830502 9.001563 9.548178 33 H 6.499056 8.917924 11.025885 11.215006 11.713691 34 H 8.640939 11.072061 13.095521 13.329477 13.736653 35 H 10.724575 13.165294 14.976654 15.306624 15.526448 36 H 11.917265 14.274871 15.649233 16.104065 16.001639 37 H 12.177636 14.576312 16.074624 16.538313 16.513693 38 H 11.741174 14.060877 15.299988 15.848528 15.650059 26 27 28 29 30 26 H 0.000000 27 H 3.190811 0.000000 28 H 5.131786 2.457471 0.000000 29 H 6.778351 4.668955 2.347933 0.000000 30 H 7.058106 6.214106 4.671291 3.049021 0.000000 31 O 9.029604 7.102747 4.754127 2.434385 3.303686 32 H 9.227436 8.329503 6.528971 4.449470 2.201017 33 H 11.416238 10.349448 8.342206 6.070826 4.389038 34 H 13.486704 12.212155 10.045583 7.704846 6.487311 35 H 15.375304 13.767918 11.439514 9.112653 8.525619 36 H 16.124646 13.972236 11.533503 9.406047 9.779207 37 H 16.452496 14.506347 12.074932 9.877045 9.997821 38 H 15.678625 13.509819 11.054889 8.997047 9.637557 31 32 33 34 35 31 O 0.000000 32 H 3.287115 0.000000 33 H 4.136192 2.219526 0.000000 34 H 5.434034 4.374549 2.181527 0.000000 35 H 6.685715 6.571311 4.509881 2.449201 0.000000 36 H 7.099326 8.259710 6.657187 5.110886 3.171341 37 H 7.497431 8.320009 6.528631 4.743061 2.490400 38 H 6.757794 8.267592 6.834459 5.480303 3.712108 36 37 38 36 H 0.000000 37 H 1.761629 0.000000 38 H 1.761029 1.769355 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.343126 -1.485600 0.025061 2 6 0 -6.064784 -0.690567 -0.005881 3 6 0 -6.084116 0.706506 -0.003327 4 6 0 -4.904550 1.431203 -0.002108 5 6 0 -3.647257 0.796903 -0.005274 6 6 0 -3.632371 -0.609020 -0.012618 7 6 0 -4.819609 -1.325057 -0.013984 8 1 0 -4.777535 -2.409162 -0.023838 9 1 0 -2.681797 -1.120615 -0.020064 10 6 0 -2.480766 1.671411 -0.004999 11 6 0 -1.134786 1.509665 -0.004295 12 6 0 -0.271651 0.313352 -0.004020 13 6 0 1.183104 0.611691 0.000827 14 6 0 2.092249 -0.375980 -0.000052 15 6 0 3.545454 -0.260312 0.003094 16 6 0 4.318226 -1.430023 -0.000370 17 6 0 5.705135 -1.378735 0.004514 18 6 0 6.379277 -0.157195 0.010877 19 6 0 5.610805 1.013124 0.018883 20 6 0 4.227434 0.966971 0.014027 21 1 0 3.669990 1.895531 0.022763 22 1 0 6.110207 1.976053 0.031471 23 6 0 7.883902 -0.095966 -0.015869 24 1 0 8.257170 0.780056 0.517932 25 1 0 8.327367 -0.985034 0.435823 26 1 0 8.254120 -0.032679 -1.044364 27 1 0 6.272929 -2.302861 0.005606 28 1 0 3.817078 -2.391609 -0.003526 29 1 0 1.694528 -1.387833 -0.004480 30 1 0 1.481195 1.653702 0.004666 31 8 0 -0.678796 -0.846026 -0.007430 32 1 0 -0.574781 2.439440 -0.002861 33 1 0 -2.776673 2.718660 -0.004060 34 1 0 -4.948676 2.515048 -0.002032 35 1 0 -7.033902 1.230364 -0.004615 36 1 0 -7.646479 -1.694837 1.056213 37 1 0 -8.162410 -0.944196 -0.451663 38 1 0 -7.227385 -2.446034 -0.480435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6092080 0.0872965 0.0828901 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1271.0089496310 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.18D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.66D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000154 -0.000001 0.000031 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.303534549 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028032 0.000025827 -0.000069106 2 6 0.000010646 0.000009062 0.000128258 3 6 -0.000070117 -0.000006895 -0.000017093 4 6 -0.000042944 -0.000013819 0.000031954 5 6 0.000027350 0.000027904 -0.000100569 6 6 0.000086944 -0.000016313 0.000026166 7 6 0.000015689 -0.000003416 0.000002471 8 1 0.000016865 0.000001964 0.000010608 9 1 0.000005179 0.000011766 -0.000015132 10 6 0.000017576 -0.000019538 -0.000060526 11 6 0.000063229 0.000004667 -0.000037068 12 6 0.000013435 -0.000000159 -0.000081587 13 6 0.000022986 -0.000003207 0.000112007 14 6 -0.000110211 -0.000002449 0.000028417 15 6 -0.000079164 0.000008701 0.000004095 16 6 0.000121055 0.000003756 -0.000001288 17 6 0.000043548 0.000034150 0.000093913 18 6 -0.000018108 -0.000016506 -0.000166230 19 6 0.000022789 -0.000027271 -0.000068988 20 6 -0.000056811 0.000006279 0.000026257 21 1 -0.000036180 -0.000000717 0.000014412 22 1 -0.000003039 -0.000001258 -0.000008227 23 6 -0.000069516 -0.000026937 0.000034747 24 1 0.000000260 0.000024689 0.000000253 25 1 0.000028610 -0.000013248 -0.000007810 26 1 0.000042523 0.000019686 0.000015883 27 1 0.000018148 -0.000002353 0.000008035 28 1 0.000000913 -0.000001478 0.000018964 29 1 -0.000019880 -0.000001802 0.000062004 30 1 -0.000020051 -0.000003026 -0.000056498 31 8 0.000031800 -0.000001581 0.000040125 32 1 -0.000020572 -0.000000807 0.000003646 33 1 -0.000017093 0.000009693 0.000020545 34 1 -0.000013269 0.000000551 -0.000025263 35 1 -0.000014439 0.000000293 -0.000001799 36 1 -0.000015559 -0.000017550 0.000011779 37 1 -0.000014100 0.000001438 0.000013631 38 1 0.000003479 -0.000010097 0.000009013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166230 RMS 0.000041188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151116 RMS 0.000032881 Search for a local minimum. Step number 11 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -4.98D-06 DEPred=-3.61D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 7.3693D-01 1.1038D-01 Trust test= 1.38D+00 RLast= 3.68D-02 DXMaxT set to 4.38D-01 ITU= 1 1 1 1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00120 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00241 0.01120 0.01128 0.01288 0.01291 Eigenvalues --- 0.01760 0.01762 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.01775 Eigenvalues --- 0.01777 0.01781 0.01822 0.03187 0.03291 Eigenvalues --- 0.04976 0.06769 0.06816 0.06922 0.06950 Eigenvalues --- 0.14004 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16027 Eigenvalues --- 0.16109 0.16181 0.16556 0.21186 0.21926 Eigenvalues --- 0.22010 0.22103 0.22476 0.22968 0.23006 Eigenvalues --- 0.23359 0.23721 0.24149 0.24907 0.24991 Eigenvalues --- 0.25003 0.25418 0.26458 0.27942 0.28519 Eigenvalues --- 0.28555 0.28965 0.30118 0.33359 0.34655 Eigenvalues --- 0.34741 0.34791 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34833 0.34871 Eigenvalues --- 0.34951 0.36092 0.38135 0.38171 0.38751 Eigenvalues --- 0.40340 0.41279 0.41664 0.41784 0.41790 Eigenvalues --- 0.41790 0.41894 0.42705 0.50389 0.60998 Eigenvalues --- 0.66146 0.77867 1.20903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-3.49877125D-06. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.17318 0.30578 -2.00000 1.56835 0.27121 RFO-DIIS coefs: -0.31853 0.00000 Iteration 1 RMS(Cart)= 0.00421765 RMS(Int)= 0.00010757 Iteration 2 RMS(Cart)= 0.00002215 RMS(Int)= 0.00010544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84540 0.00003 -0.00026 0.00034 0.00008 2.84548 R2 2.06930 -0.00002 0.00017 -0.00017 0.00000 2.06930 R3 2.06284 -0.00002 0.00005 -0.00009 -0.00003 2.06281 R4 2.06262 -0.00000 0.00007 -0.00006 0.00001 2.06263 R5 2.64034 -0.00009 0.00021 -0.00034 -0.00012 2.64022 R6 2.64096 -0.00007 0.00021 -0.00027 -0.00006 2.64090 R7 2.61614 -0.00004 0.00004 -0.00006 -0.00002 2.61612 R8 2.04974 -0.00001 0.00001 -0.00003 -0.00002 2.04972 R9 2.66118 -0.00008 0.00006 -0.00025 -0.00019 2.66099 R10 2.04987 -0.00003 0.00013 -0.00015 -0.00002 2.04985 R11 2.65699 -0.00009 -0.00020 -0.00015 -0.00035 2.65664 R12 2.75503 -0.00000 0.00063 -0.00050 0.00013 2.75515 R13 2.62001 -0.00005 -0.00001 -0.00004 -0.00005 2.61996 R14 2.04001 -0.00001 0.00014 -0.00010 0.00004 2.04004 R15 2.05029 -0.00002 0.00006 -0.00009 -0.00003 2.05026 R16 2.56183 0.00004 0.00021 -0.00018 0.00003 2.56187 R17 2.05650 -0.00001 0.00005 -0.00006 -0.00001 2.05649 R18 2.78769 0.00006 -0.00012 -0.00009 -0.00020 2.78749 R19 2.05111 -0.00000 0.00010 0.00001 0.00011 2.05121 R20 2.80632 0.00015 -0.00012 0.00010 -0.00002 2.80630 R21 2.32208 -0.00005 0.00010 -0.00033 -0.00023 2.32185 R22 2.53677 0.00012 -0.00034 0.00034 0.00000 2.53677 R23 2.04812 -0.00006 0.00038 -0.00042 -0.00004 2.04808 R24 2.75485 -0.00004 -0.00081 0.00081 -0.00000 2.75485 R25 2.05455 -0.00005 0.00023 -0.00030 -0.00008 2.05447 R26 2.64927 -0.00012 -0.00014 -0.00017 -0.00031 2.64896 R27 2.65333 -0.00005 -0.00010 0.00003 -0.00008 2.65325 R28 2.62269 -0.00002 0.00002 0.00006 0.00008 2.62277 R29 2.04912 -0.00002 0.00009 -0.00011 -0.00002 2.04910 R30 2.63660 -0.00014 0.00021 -0.00044 -0.00023 2.63637 R31 2.04963 -0.00002 0.00003 -0.00006 -0.00003 2.04960 R32 2.64579 -0.00004 0.00037 -0.00035 0.00003 2.64582 R33 2.84613 0.00003 -0.00025 0.00033 0.00008 2.84621 R34 2.61566 -0.00010 -0.00004 -0.00013 -0.00017 2.61550 R35 2.04998 -0.00001 0.00000 -0.00002 -0.00001 2.04997 R36 2.04671 -0.00003 0.00024 -0.00028 -0.00004 2.04667 R37 2.06291 0.00001 0.00010 -0.00004 0.00007 2.06298 R38 2.06243 -0.00003 0.00003 -0.00011 -0.00008 2.06234 R39 2.06911 -0.00002 0.00016 -0.00016 0.00000 2.06911 A1 1.93418 -0.00000 0.00001 -0.00002 -0.00001 1.93417 A2 1.94587 -0.00001 0.00024 -0.00028 -0.00004 1.94584 A3 1.94450 -0.00001 0.00022 -0.00030 -0.00008 1.94442 A4 1.87349 0.00002 -0.00023 0.00034 0.00011 1.87360 A5 1.87271 0.00001 -0.00027 0.00028 0.00000 1.87271 A6 1.88993 0.00000 -0.00001 0.00003 0.00003 1.88996 A7 2.11317 0.00000 0.00017 -0.00013 0.00004 2.11321 A8 2.11394 -0.00001 -0.00004 -0.00005 -0.00009 2.11386 A9 2.05590 0.00001 -0.00012 0.00018 0.00005 2.05595 A10 2.10788 0.00001 0.00002 0.00001 0.00003 2.10791 A11 2.08866 -0.00001 0.00011 -0.00012 -0.00001 2.08865 A12 2.08663 0.00000 -0.00013 0.00012 -0.00002 2.08662 A13 2.12343 -0.00001 0.00005 -0.00019 -0.00014 2.12329 A14 2.08103 -0.00000 0.00012 -0.00007 0.00004 2.08107 A15 2.07872 0.00002 -0.00017 0.00026 0.00009 2.07882 A16 2.04863 0.00001 -0.00011 0.00024 0.00013 2.04876 A17 2.03105 -0.00001 -0.00022 0.00020 -0.00002 2.03103 A18 2.20350 0.00000 0.00033 -0.00044 -0.00011 2.20339 A19 2.10291 0.00001 0.00023 -0.00015 0.00008 2.10299 A20 2.07514 0.00001 -0.00010 0.00013 0.00003 2.07518 A21 2.10513 -0.00002 -0.00013 0.00002 -0.00011 2.10502 A22 2.12761 -0.00001 -0.00007 -0.00008 -0.00016 2.12745 A23 2.08088 0.00000 0.00007 -0.00001 0.00006 2.08094 A24 2.07470 0.00001 0.00001 0.00009 0.00010 2.07480 A25 2.37869 0.00007 0.00146 -0.00087 0.00059 2.37928 A26 1.93872 -0.00001 -0.00138 0.00080 -0.00058 1.93814 A27 1.96577 -0.00006 -0.00007 0.00007 -0.00001 1.96576 A28 2.31540 0.00009 0.00121 -0.00057 0.00064 2.31604 A29 1.99331 -0.00002 -0.00103 0.00040 -0.00064 1.99267 A30 1.97447 -0.00006 -0.00017 0.00017 -0.00001 1.97447 A31 1.99353 0.00003 0.00130 -0.00053 -0.00006 1.99347 A32 2.17886 -0.00002 0.00040 0.00037 -0.00006 2.17880 A33 2.11080 -0.00000 0.00080 0.00016 0.00013 2.11092 A34 2.11254 0.00005 -0.00063 0.00046 -0.00017 2.11237 A35 2.05171 -0.00004 0.00047 -0.00043 0.00004 2.05175 A36 2.11894 -0.00001 0.00015 -0.00003 0.00013 2.11906 A37 2.23539 0.00008 -0.00122 0.00084 -0.00038 2.23501 A38 2.02306 0.00001 0.00019 0.00000 0.00019 2.02325 A39 2.02474 -0.00009 0.00103 -0.00084 0.00019 2.02493 A40 2.07519 -0.00007 0.00042 -0.00042 -0.00000 2.07518 A41 2.15742 0.00007 -0.00097 0.00077 -0.00020 2.15722 A42 2.05057 -0.00000 0.00056 -0.00035 0.00020 2.05078 A43 2.11764 0.00001 -0.00032 0.00021 -0.00011 2.11753 A44 2.07733 0.00000 0.00016 -0.00009 0.00008 2.07741 A45 2.08820 -0.00001 0.00016 -0.00012 0.00004 2.08824 A46 2.11205 -0.00000 0.00002 -0.00004 -0.00003 2.11202 A47 2.08478 0.00001 -0.00010 0.00016 0.00006 2.08484 A48 2.08635 -0.00000 0.00008 -0.00011 -0.00003 2.08632 A49 2.05630 -0.00000 0.00007 0.00000 0.00008 2.05638 A50 2.11556 0.00004 0.00005 0.00012 0.00017 2.11572 A51 2.11116 -0.00004 -0.00012 -0.00012 -0.00024 2.11092 A52 2.11843 0.00001 -0.00011 0.00007 -0.00004 2.11839 A53 2.08216 -0.00001 0.00014 -0.00013 0.00001 2.08217 A54 2.08259 -0.00001 -0.00004 0.00007 0.00003 2.08262 A55 2.11135 -0.00001 -0.00022 0.00012 -0.00010 2.11125 A56 2.09377 0.00003 -0.00027 0.00027 0.00000 2.09377 A57 2.07806 -0.00002 0.00049 -0.00039 0.00010 2.07816 A58 1.94500 -0.00001 0.00018 -0.00028 -0.00010 1.94491 A59 1.94493 -0.00001 0.00027 -0.00031 -0.00004 1.94489 A60 1.93566 -0.00000 0.00000 -0.00001 -0.00000 1.93565 A61 1.88852 0.00000 -0.00002 0.00004 0.00002 1.88854 A62 1.87268 -0.00000 -0.00032 0.00020 -0.00012 1.87256 A63 1.87387 0.00002 -0.00015 0.00040 0.00025 1.87412 D1 -1.57334 -0.00001 -0.00252 -0.00137 -0.00389 -1.57723 D2 1.54809 -0.00001 -0.00224 -0.00145 -0.00369 1.54440 D3 0.51237 -0.00000 -0.00263 -0.00115 -0.00378 0.50859 D4 -2.64938 0.00000 -0.00236 -0.00123 -0.00359 -2.65296 D5 2.62601 -0.00001 -0.00232 -0.00151 -0.00383 2.62218 D6 -0.53574 -0.00001 -0.00205 -0.00159 -0.00364 -0.53937 D7 3.11656 0.00000 0.00022 -0.00004 0.00018 3.11674 D8 -0.02751 0.00000 0.00017 0.00002 0.00018 -0.02732 D9 -0.00553 -0.00000 -0.00004 0.00004 -0.00000 -0.00553 D10 3.13359 -0.00000 -0.00010 0.00009 -0.00000 3.13359 D11 -3.11632 -0.00000 -0.00019 0.00004 -0.00015 -3.11647 D12 0.02767 -0.00000 -0.00014 -0.00008 -0.00022 0.02745 D13 0.00576 0.00000 0.00008 -0.00004 0.00004 0.00580 D14 -3.13344 -0.00000 0.00013 -0.00016 -0.00004 -3.13347 D15 0.00158 -0.00000 -0.00006 -0.00001 -0.00007 0.00151 D16 3.13958 -0.00000 -0.00002 -0.00001 -0.00003 3.13955 D17 -3.13754 -0.00000 -0.00000 -0.00007 -0.00008 -3.13762 D18 0.00045 0.00000 0.00004 -0.00007 -0.00003 0.00042 D19 0.00230 0.00000 0.00012 -0.00001 0.00011 0.00241 D20 3.14050 -0.00000 0.00035 -0.00030 0.00005 3.14054 D21 -3.13570 0.00000 0.00008 -0.00001 0.00007 -3.13563 D22 0.00250 -0.00000 0.00031 -0.00030 0.00000 0.00250 D23 -0.00210 -0.00000 -0.00008 0.00000 -0.00008 -0.00218 D24 3.13642 0.00000 0.00001 -0.00002 -0.00000 3.13642 D25 -3.13993 0.00000 -0.00034 0.00033 -0.00000 -3.13993 D26 -0.00140 0.00001 -0.00024 0.00031 0.00007 -0.00133 D27 3.13844 0.00001 -0.00037 0.00123 0.00086 3.13929 D28 -0.00175 0.00001 -0.00017 0.00130 0.00113 -0.00062 D29 -0.00689 0.00000 -0.00012 0.00090 0.00078 -0.00611 D30 3.13611 0.00000 0.00008 0.00097 0.00105 3.13716 D31 -0.00196 -0.00000 -0.00002 0.00002 0.00001 -0.00196 D32 3.13725 0.00000 -0.00006 0.00014 0.00008 3.13732 D33 -3.14044 -0.00001 -0.00011 0.00004 -0.00007 -3.14051 D34 -0.00123 -0.00000 -0.00016 0.00016 -0.00000 -0.00123 D35 0.00049 0.00000 0.00001 0.00016 0.00017 0.00067 D36 -3.14011 0.00000 0.00023 0.00013 0.00036 -3.13975 D37 3.14067 -0.00000 -0.00019 0.00009 -0.00010 3.14056 D38 0.00007 -0.00000 0.00002 0.00006 0.00008 0.00015 D39 -3.13863 0.00000 0.00097 0.00040 0.00136 -3.13727 D40 0.00298 -0.00000 0.00126 0.00026 0.00153 0.00450 D41 0.00198 0.00000 0.00076 0.00043 0.00118 0.00316 D42 -3.13960 0.00000 0.00105 0.00029 0.00134 -3.13826 D43 -3.14013 -0.00000 0.00031 -0.00029 0.00002 -3.14011 D44 0.00103 -0.00000 0.00022 -0.00025 -0.00003 0.00100 D45 0.00145 -0.00000 0.00001 -0.00015 -0.00014 0.00131 D46 -3.14058 0.00000 -0.00008 -0.00011 -0.00018 -3.14076 D47 3.14064 0.00001 -0.00006 0.00010 0.00003 3.14068 D48 0.00001 0.00000 0.00002 0.00006 0.00008 0.00009 D49 -0.00050 0.00000 0.00003 0.00005 0.00008 -0.00042 D50 -3.14113 0.00000 0.00011 0.00002 0.00013 -3.14100 D51 -3.14010 0.00000 0.00078 -0.00017 0.00062 -3.13949 D52 0.00539 -0.00000 0.00059 -0.00000 0.00058 0.00598 D53 0.00053 0.00000 0.00070 -0.00014 0.00057 0.00110 D54 -3.13716 0.00000 0.00051 0.00003 0.00053 -3.13662 D55 -3.13980 -0.00000 -0.00033 0.00025 -0.00008 -3.13988 D56 -0.00187 -0.00000 -0.00023 0.00020 -0.00004 -0.00191 D57 -0.00187 -0.00000 -0.00015 0.00010 -0.00005 -0.00192 D58 3.13606 0.00000 -0.00005 0.00005 -0.00001 3.13605 D59 3.13959 0.00000 0.00033 -0.00027 0.00006 3.13965 D60 0.00224 0.00000 0.00033 -0.00022 0.00012 0.00235 D61 0.00185 0.00000 0.00013 -0.00011 0.00003 0.00187 D62 -3.13550 -0.00000 0.00014 -0.00006 0.00008 -3.13542 D63 -0.00183 0.00000 0.00006 -0.00001 0.00005 -0.00178 D64 3.13739 0.00000 0.00001 0.00006 0.00007 3.13745 D65 -3.13973 -0.00000 -0.00005 0.00005 0.00000 -3.13973 D66 -0.00052 -0.00000 -0.00009 0.00011 0.00002 -0.00050 D67 0.00542 0.00000 0.00006 -0.00008 -0.00002 0.00540 D68 -3.11670 -0.00000 -0.00030 0.00002 -0.00029 -3.11699 D69 -3.13379 0.00000 0.00011 -0.00015 -0.00004 -3.13383 D70 0.02727 -0.00000 -0.00026 -0.00005 -0.00030 0.02697 D71 -0.00546 -0.00000 -0.00009 0.00008 -0.00001 -0.00546 D72 3.13363 -0.00000 -0.00016 0.00016 0.00000 3.13364 D73 3.11672 0.00000 0.00028 -0.00002 0.00026 3.11698 D74 -0.02738 0.00000 0.00021 0.00006 0.00027 -0.02711 D75 -2.59625 0.00002 0.00781 0.00479 0.01260 -2.58366 D76 -0.48473 0.00001 0.00810 0.00443 0.01253 -0.47220 D77 1.60182 0.00003 0.00809 0.00473 0.01282 1.61464 D78 0.56542 0.00002 0.00742 0.00489 0.01232 0.57774 D79 2.67694 0.00001 0.00772 0.00453 0.01225 2.68919 D80 -1.51969 0.00003 0.00771 0.00483 0.01254 -1.50715 D81 0.00186 -0.00000 -0.00001 0.00002 0.00000 0.00186 D82 3.13925 0.00000 -0.00002 -0.00003 -0.00005 3.13920 D83 -3.13723 -0.00000 0.00006 -0.00006 -0.00000 -3.13723 D84 0.00016 0.00000 0.00005 -0.00011 -0.00006 0.00010 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.025887 0.001800 NO RMS Displacement 0.004217 0.001200 NO Predicted change in Energy=-1.344138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541109 0.021032 -0.091147 2 6 0 0.280274 -0.010787 1.391509 3 6 0 1.333720 -0.012376 2.309256 4 6 0 1.086486 -0.012156 3.671391 5 6 0 -0.224853 -0.012147 4.184457 6 6 0 -1.281869 -0.015378 3.257592 7 6 0 -1.023172 -0.015818 1.895518 8 1 0 -1.858744 -0.022397 1.203497 9 1 0 -2.297230 -0.020332 3.624246 10 6 0 -0.351959 -0.013276 5.636871 11 6 0 -1.370094 -0.011516 6.532009 12 6 0 -2.837144 -0.008247 6.378362 13 6 0 -3.584040 -0.001414 7.661879 14 6 0 -4.926297 0.000482 7.681425 15 6 0 -5.808125 0.005890 8.842260 16 6 0 -7.195132 0.004454 8.639367 17 6 0 -8.080717 0.011439 9.708001 18 6 0 -7.618656 0.018027 11.024352 19 6 0 -6.233866 0.024046 11.230793 20 6 0 -5.346881 0.017060 10.168328 21 1 0 -4.282980 0.024351 10.370959 22 1 0 -5.848328 0.036761 12.244687 23 6 0 -8.575066 -0.006071 12.187617 24 1 0 -8.174503 0.538533 13.044775 25 1 0 -9.537045 0.435732 11.922211 26 1 0 -8.766136 -1.033262 12.515091 27 1 0 -9.148186 0.014006 9.516000 28 1 0 -7.578494 0.001170 7.625066 29 1 0 -5.415777 -0.003355 6.710676 30 1 0 -3.005743 0.001508 8.578493 31 8 0 -3.430140 -0.010953 5.302268 32 1 0 -1.050024 -0.011573 7.569202 33 1 0 0.625744 -0.014612 6.114754 34 1 0 1.923198 -0.015352 4.361719 35 1 0 2.357628 -0.016127 1.951348 36 1 0 0.586792 1.052390 -0.456245 37 1 0 1.491394 -0.454856 -0.340273 38 1 0 -0.251101 -0.484875 -0.645966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505761 0.000000 3 C 2.528098 1.397144 0.000000 4 C 3.802003 2.418231 1.384391 0.000000 5 C 4.343799 2.838259 2.438346 1.408136 0.000000 6 C 3.812956 2.433635 2.782204 2.404235 1.405835 7 C 2.528868 1.397505 2.392933 2.757607 2.424163 8 H 2.727139 2.147296 3.378554 3.842523 3.399386 9 H 4.675685 3.410093 3.861743 3.384055 2.146777 10 C 5.797322 4.292182 3.730220 2.435618 1.457965 11 C 6.893472 5.398931 5.014206 3.770666 2.612006 12 C 7.298493 5.881072 5.826985 4.766821 3.411348 13 C 8.782185 7.365498 7.268773 6.143120 4.834947 14 C 9.502938 8.165265 8.249132 7.227316 5.859396 15 C 10.959871 9.621984 9.679175 8.618230 7.271065 16 C 11.664973 10.412174 10.621295 9.657446 8.272321 17 C 13.052175 11.792824 11.973872 10.976285 9.603368 18 C 13.788985 12.457351 12.493953 11.395019 10.072407 19 C 13.194189 11.800286 11.698868 10.522995 9.260691 20 C 11.829001 10.425843 10.314859 9.143263 7.876721 21 H 11.520743 10.072490 9.825463 8.585844 7.398819 22 H 13.892370 12.464088 12.259568 11.027032 9.828182 23 C 15.292921 13.963274 13.991644 12.879120 11.566186 24 H 15.772830 14.407763 14.351348 13.188234 11.916603 25 H 15.686361 14.403986 14.518376 13.458679 12.115706 26 H 15.705209 14.374181 14.394734 13.278850 11.974792 27 H 13.644771 12.446037 12.720386 11.785952 10.394802 28 H 11.201263 10.030833 10.377166 9.524369 8.118744 29 H 9.041564 7.793496 8.057809 7.177518 5.773002 30 H 9.367134 7.902582 7.624597 6.389537 5.200104 31 O 6.697819 5.390845 5.626054 4.802049 3.394608 32 H 7.823920 6.319303 5.774883 4.444953 3.483878 33 H 6.206581 4.735864 3.870795 2.486426 2.109400 34 H 4.662565 3.394314 2.135439 1.084735 2.155355 35 H 2.733662 2.151476 1.084665 2.138776 3.414088 36 H 1.095027 2.153717 3.056080 4.291892 4.829920 37 H 1.091592 2.159416 2.690846 4.056277 4.859494 38 H 1.091496 2.158338 3.386480 4.544466 4.853571 6 7 8 9 10 6 C 0.000000 7 C 1.386424 0.000000 8 H 2.133575 1.084950 0.000000 9 H 1.079545 2.147497 2.460142 0.000000 10 C 2.554546 3.801086 4.682444 2.799070 0.000000 11 C 3.275607 4.649454 5.350881 3.052007 1.355683 12 C 3.486852 4.835953 5.266564 2.806566 2.593449 13 C 4.969701 6.309451 6.684892 4.237773 3.814072 14 C 5.731702 6.979353 7.167563 4.834576 5.010485 15 C 7.188600 8.435252 8.599367 6.289256 6.328083 16 C 7.995660 9.141827 9.152591 7.010100 7.472906 17 C 9.371917 10.528275 10.537584 8.394153 8.735468 18 C 10.023898 11.262201 11.385403 9.114857 9.046039 19 C 9.385934 10.691131 10.940316 8.564966 8.117277 20 C 8.017708 9.334609 9.619607 7.219888 6.744203 21 H 7.720637 9.080807 9.482693 7.033018 6.153530 22 H 10.080830 11.418852 11.740023 9.323388 8.595103 23 C 11.529794 12.765520 12.874787 10.618039 10.513411 24 H 11.983496 13.257254 13.432026 11.117601 10.787666 25 H 11.976103 13.161478 13.193067 11.021757 11.138802 26 H 11.947871 13.181958 13.292331 11.041735 10.915524 27 H 10.052237 11.139502 11.055994 9.036014 9.613636 28 H 7.663066 8.706334 8.599572 6.625615 7.495061 29 H 5.386383 6.517736 6.556055 4.387673 5.176428 30 H 5.593211 6.970871 7.463695 5.004701 3.961809 31 O 2.965769 4.171267 4.389686 2.024681 3.096314 32 H 4.317840 5.673749 6.416879 4.137425 2.054556 33 H 3.435457 4.529998 5.503925 3.840110 1.088245 34 H 3.389919 3.842297 4.927220 4.284380 2.608133 35 H 3.866809 3.381260 4.282185 4.946343 4.574379 36 H 4.292390 3.043657 3.144926 5.110648 6.256434 37 H 4.563854 3.393311 3.713983 5.500899 6.270502 38 H 4.064564 2.697267 2.493775 4.757852 6.301319 11 12 13 14 15 11 C 0.000000 12 C 1.475077 0.000000 13 C 2.485611 1.485031 0.000000 14 C 3.737362 2.462236 1.342401 0.000000 15 C 5.003367 3.859757 2.517917 1.457803 0.000000 16 C 6.194536 4.909620 3.741057 2.462779 1.401769 17 C 7.424278 6.211436 4.940332 3.749333 2.431915 18 C 7.695878 6.666991 5.252116 4.292350 2.835435 19 C 6.762848 5.923246 4.445152 3.782632 2.426247 20 C 5.388735 4.545686 3.064349 2.522271 1.404039 21 H 4.819100 4.246449 2.797909 2.765506 2.159474 22 H 7.258897 6.594165 5.111808 4.655622 3.402804 23 C 9.159560 8.165243 6.737408 5.798217 4.341373 24 H 9.434970 8.557303 7.095031 6.293320 4.852277 25 H 9.795580 8.707470 7.333470 6.279546 4.855481 26 H 9.567793 8.594361 7.174433 6.259179 4.829011 27 H 8.330880 7.048015 5.864957 4.603281 3.407345 28 H 6.303900 4.902525 3.994624 2.652795 2.148439 29 H 4.049634 2.599962 2.063990 1.087180 2.167412 30 H 2.619850 2.206603 1.083797 2.119730 2.814771 31 O 2.399177 1.228670 2.364644 2.810517 4.264580 32 H 1.085456 2.147535 2.535731 3.877916 4.925496 33 H 2.038991 3.472913 4.485092 5.768869 6.988160 34 H 3.944103 5.169890 6.420352 7.611589 8.935830 35 H 5.905792 6.825260 8.240983 9.267665 10.684787 36 H 7.334644 7.717523 9.187508 9.885461 11.333682 37 H 7.457408 8.004734 9.486837 10.283080 11.739429 38 H 7.280078 7.500399 8.964514 9.562346 11.006716 16 17 18 19 20 16 C 0.000000 17 C 1.387908 0.000000 18 C 2.422336 1.395107 0.000000 19 C 2.764038 2.393724 1.400107 0.000000 20 C 2.398732 2.772326 2.427703 1.384061 0.000000 21 H 3.388132 3.855190 3.399073 2.131964 1.083051 22 H 3.848800 3.379198 2.150263 1.084796 2.136142 23 C 3.807152 2.528475 1.506150 2.529355 3.807787 24 H 4.544451 3.379451 2.159168 2.705790 4.067104 25 H 4.055566 2.683960 2.158899 3.399784 4.561673 26 H 4.308845 3.072614 2.155046 3.029804 4.278058 27 H 2.140793 1.084602 2.148162 3.381401 3.856872 28 H 1.084335 2.142650 3.399564 3.848352 3.383567 29 H 2.624122 4.010746 4.843649 4.593635 3.458399 30 H 4.189832 5.199158 5.221251 4.178035 2.829972 31 O 5.031067 6.406157 7.091315 6.558164 5.230030 32 H 6.237617 7.348853 7.421985 6.346711 5.021878 33 H 8.218281 9.418841 9.595590 8.557430 7.218360 34 H 10.071873 11.342917 11.637817 10.664119 9.304397 35 H 11.661271 13.004824 13.485058 12.646085 11.264072 36 H 12.016101 13.398552 14.149325 13.570768 12.213187 37 H 12.502025 13.885624 14.572966 13.921155 12.546530 38 H 11.605017 12.990529 13.810506 13.308264 11.965277 21 22 23 24 25 21 H 0.000000 22 H 2.441582 0.000000 23 C 4.660813 2.727672 0.000000 24 H 4.749488 2.510580 1.091680 0.000000 25 H 5.493707 3.724218 1.091345 1.768400 0.000000 26 H 5.080801 3.119563 1.094928 1.761004 1.761746 27 H 4.939766 4.281975 2.732472 3.698032 2.473644 28 H 4.289624 4.933116 4.670126 5.478798 4.742385 29 H 3.831667 5.551035 6.322816 6.930010 6.658659 30 H 2.201088 4.639235 6.636504 6.852164 7.350299 31 O 5.140059 7.351672 8.595250 9.097106 9.017619 32 H 4.278217 6.699717 8.829272 9.002374 9.548732 33 H 6.497105 8.915847 11.024275 11.214969 11.713737 34 H 8.638819 11.069802 13.094209 13.329135 13.736873 35 H 10.723299 13.164092 14.976818 15.306781 15.527572 36 H 11.916371 14.274311 15.650152 16.102854 16.003079 37 H 12.177994 14.577188 16.077408 16.540130 16.516298 38 H 11.742572 14.063071 15.304199 15.851311 15.653604 26 27 28 29 30 26 H 0.000000 27 H 3.199575 0.000000 28 H 5.137401 2.457586 0.000000 29 H 6.780623 4.669157 2.348079 0.000000 30 H 7.053345 6.213588 4.671088 3.049103 0.000000 31 O 9.030104 7.102972 4.754406 2.434425 3.303622 32 H 9.221933 8.328920 6.528721 4.449375 2.200836 33 H 11.410932 10.348865 8.342111 6.070851 4.388391 34 H 13.482414 12.212413 10.046485 7.705732 6.486596 35 H 15.374178 13.769844 11.441935 9.114668 8.525556 36 H 16.127082 13.974753 11.536228 9.407986 9.779425 37 H 16.456362 14.510914 12.079630 9.880726 9.998845 38 H 15.685024 13.515641 11.060601 9.001439 9.639256 31 32 33 34 35 31 O 0.000000 32 H 3.286935 0.000000 33 H 4.136465 2.218925 0.000000 34 H 5.435336 4.373558 2.180945 0.000000 35 H 6.687821 6.570570 4.509254 2.449207 0.000000 36 H 7.101192 8.259479 6.657180 5.112615 3.173971 37 H 7.500454 8.319561 6.527675 4.742188 2.488850 38 H 6.761093 8.267483 6.833545 5.479502 3.710962 36 37 38 36 H 0.000000 37 H 1.761688 0.000000 38 H 1.761035 1.769361 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.345326 -1.482879 0.027007 2 6 0 -6.066267 -0.688945 -0.004509 3 6 0 -6.084347 0.708081 -0.003097 4 6 0 -4.904161 1.431750 -0.002616 5 6 0 -3.647596 0.796230 -0.005331 6 6 0 -3.633939 -0.609525 -0.011578 7 6 0 -4.821722 -1.324607 -0.012252 8 1 0 -4.780616 -2.408742 -0.021189 9 1 0 -2.683813 -1.121997 -0.018660 10 6 0 -2.480189 1.669627 -0.005867 11 6 0 -1.134254 1.507346 -0.005917 12 6 0 -0.270886 0.311333 -0.006142 13 6 0 1.183765 0.610117 -0.000254 14 6 0 2.093052 -0.377422 -0.001456 15 6 0 3.546192 -0.260995 0.002619 16 6 0 4.319491 -1.430159 -0.002154 17 6 0 5.706406 -1.377993 0.003433 18 6 0 6.379672 -0.156124 0.011896 19 6 0 5.610502 1.013742 0.021250 20 6 0 4.227251 0.966733 0.015669 21 1 0 3.669138 1.894855 0.025549 22 1 0 6.109320 1.976945 0.035478 23 6 0 7.884306 -0.093609 -0.013706 24 1 0 8.256852 0.775182 0.532349 25 1 0 8.328174 -0.988558 0.425705 26 1 0 8.254662 -0.015560 -1.041136 27 1 0 6.274833 -2.301710 0.003409 28 1 0 3.818929 -2.392030 -0.006946 29 1 0 1.695690 -1.389367 -0.007020 30 1 0 1.481568 1.652186 0.004569 31 8 0 -0.677773 -0.847999 -0.010880 32 1 0 -0.574443 2.437306 -0.004599 33 1 0 -2.775670 2.716988 -0.004645 34 1 0 -4.947299 2.515627 -0.003451 35 1 0 -7.033660 1.232773 -0.004694 36 1 0 -7.646813 -1.694393 1.058245 37 1 0 -8.164988 -0.939550 -0.446830 38 1 0 -7.231392 -2.442169 -0.481073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6106477 0.0872724 0.0828723 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1270.9739858682 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.18D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.66D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000130 -0.000001 0.000013 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.303536106 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024645 0.000033699 -0.000042249 2 6 0.000017090 -0.000005607 0.000060057 3 6 -0.000029088 -0.000008313 -0.000013259 4 6 -0.000009816 0.000000937 0.000008105 5 6 0.000001724 -0.000000137 0.000054237 6 6 -0.000063156 0.000004123 -0.000016966 7 6 0.000003756 0.000008988 0.000013879 8 1 0.000008112 -0.000000788 0.000006769 9 1 -0.000016639 -0.000004903 0.000008859 10 6 0.000057274 -0.000006432 -0.000098009 11 6 0.000230057 0.000023155 0.000035515 12 6 0.000068504 -0.000016901 -0.000015518 13 6 -0.000006841 -0.000008954 0.000049942 14 6 -0.000066354 -0.000000425 0.000101055 15 6 -0.000016613 0.000008169 -0.000093262 16 6 0.000057922 0.000002431 0.000003415 17 6 0.000017348 0.000030146 0.000067225 18 6 -0.000064886 -0.000006160 -0.000104892 19 6 0.000045275 -0.000029452 -0.000045036 20 6 -0.000063408 0.000006342 0.000075268 21 1 -0.000029407 -0.000001780 0.000022482 22 1 0.000000528 0.000000240 0.000001310 23 6 -0.000047951 -0.000039126 0.000014573 24 1 -0.000002818 0.000024191 0.000005944 25 1 0.000023758 -0.000012076 -0.000003310 26 1 0.000039820 0.000026583 0.000017875 27 1 0.000011742 -0.000000776 0.000003187 28 1 -0.000000900 -0.000001723 0.000013561 29 1 -0.000025939 -0.000002154 0.000043060 30 1 -0.000021724 -0.000000679 -0.000051963 31 8 -0.000006276 0.000009387 -0.000161356 32 1 -0.000060123 -0.000000388 -0.000014310 33 1 -0.000029284 -0.000002942 0.000062895 34 1 -0.000012173 0.000003231 -0.000022475 35 1 -0.000008238 -0.000002138 -0.000006010 36 1 -0.000015731 -0.000022812 0.000009124 37 1 -0.000012883 0.000001887 0.000008830 38 1 0.000002689 -0.000008847 0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230057 RMS 0.000042621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326648 RMS 0.000055802 Search for a local minimum. Step number 12 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.56D-06 DEPred=-1.34D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 7.3693D-01 9.6700D-02 Trust test= 1.16D+00 RLast= 3.22D-02 DXMaxT set to 4.38D-01 ITU= 1 1 1 1 1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00051 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00261 0.01121 0.01134 0.01290 0.01291 Eigenvalues --- 0.01761 0.01762 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01767 0.01777 Eigenvalues --- 0.01778 0.01796 0.01823 0.03187 0.03291 Eigenvalues --- 0.04969 0.06773 0.06817 0.06913 0.06950 Eigenvalues --- 0.14078 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16040 Eigenvalues --- 0.16119 0.16205 0.16792 0.21300 0.21982 Eigenvalues --- 0.22011 0.22122 0.22504 0.22969 0.23034 Eigenvalues --- 0.23384 0.23987 0.24278 0.24884 0.24961 Eigenvalues --- 0.24998 0.25465 0.26679 0.28112 0.28519 Eigenvalues --- 0.28640 0.29075 0.30607 0.33494 0.34687 Eigenvalues --- 0.34744 0.34780 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34838 0.34883 Eigenvalues --- 0.35012 0.36209 0.38151 0.38173 0.38849 Eigenvalues --- 0.40608 0.41286 0.41614 0.41788 0.41791 Eigenvalues --- 0.41796 0.41968 0.42827 0.50473 0.61156 Eigenvalues --- 0.66162 0.77589 1.38204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.34628321D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.12271 -0.77630 -0.16035 -0.30559 0.03089 RFO-DIIS coefs: 0.08865 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00584545 RMS(Int)= 0.00005560 Iteration 2 RMS(Cart)= 0.00005756 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84548 0.00002 -0.00012 0.00016 0.00004 2.84552 R2 2.06930 -0.00002 0.00011 -0.00011 0.00000 2.06930 R3 2.06281 -0.00001 -0.00001 -0.00004 -0.00005 2.06276 R4 2.06263 0.00000 0.00005 -0.00002 0.00002 2.06265 R5 2.64022 -0.00003 -0.00011 -0.00009 -0.00019 2.64003 R6 2.64090 -0.00001 -0.00001 -0.00008 -0.00009 2.64082 R7 2.61612 -0.00000 -0.00007 0.00001 -0.00006 2.61606 R8 2.04972 -0.00001 -0.00003 -0.00001 -0.00004 2.04968 R9 2.66099 -0.00003 -0.00025 0.00000 -0.00025 2.66074 R10 2.04985 -0.00002 0.00003 -0.00008 -0.00005 2.04980 R11 2.65664 0.00004 -0.00062 0.00019 -0.00044 2.65621 R12 2.75515 -0.00008 0.00018 -0.00018 -0.00000 2.75515 R13 2.61996 -0.00004 -0.00013 -0.00001 -0.00014 2.61982 R14 2.04004 0.00002 0.00010 -0.00003 0.00008 2.04012 R15 2.05026 -0.00001 -0.00002 -0.00003 -0.00005 2.05021 R16 2.56187 -0.00008 0.00019 -0.00017 0.00003 2.56189 R17 2.05649 0.00000 -0.00000 -0.00001 -0.00001 2.05647 R18 2.78749 0.00009 -0.00055 0.00051 -0.00004 2.78745 R19 2.05121 -0.00003 0.00021 -0.00011 0.00010 2.05131 R20 2.80630 0.00018 -0.00030 0.00065 0.00035 2.80665 R21 2.32185 0.00014 -0.00036 0.00023 -0.00013 2.32172 R22 2.53677 0.00012 -0.00010 0.00022 0.00012 2.53689 R23 2.04808 -0.00006 0.00012 -0.00024 -0.00012 2.04796 R24 2.75485 0.00000 -0.00049 0.00043 -0.00006 2.75479 R25 2.05447 -0.00003 -0.00001 -0.00012 -0.00012 2.05435 R26 2.64896 -0.00003 -0.00051 0.00007 -0.00044 2.64852 R27 2.65325 0.00004 -0.00015 0.00012 -0.00003 2.65322 R28 2.62277 0.00002 0.00008 0.00002 0.00010 2.62287 R29 2.04910 -0.00001 0.00000 -0.00005 -0.00004 2.04905 R30 2.63637 -0.00008 -0.00027 -0.00014 -0.00040 2.63596 R31 2.04960 -0.00001 -0.00004 -0.00002 -0.00006 2.04954 R32 2.64582 -0.00000 0.00018 -0.00013 0.00005 2.64587 R33 2.84621 0.00002 -0.00011 0.00015 0.00004 2.84625 R34 2.61550 -0.00006 -0.00031 -0.00001 -0.00032 2.61517 R35 2.04997 0.00000 -0.00002 0.00000 -0.00001 2.04995 R36 2.04667 -0.00002 0.00004 -0.00013 -0.00009 2.04658 R37 2.06298 0.00002 0.00015 -0.00003 0.00012 2.06310 R38 2.06234 -0.00002 -0.00010 -0.00004 -0.00013 2.06221 R39 2.06911 -0.00003 0.00010 -0.00011 -0.00000 2.06911 A1 1.93417 -0.00000 0.00004 -0.00001 0.00003 1.93420 A2 1.94584 -0.00001 0.00012 -0.00012 0.00001 1.94584 A3 1.94442 -0.00000 0.00003 -0.00009 -0.00006 1.94436 A4 1.87360 0.00001 -0.00002 0.00014 0.00012 1.87372 A5 1.87271 0.00000 -0.00019 0.00011 -0.00008 1.87263 A6 1.88996 0.00000 0.00001 -0.00001 -0.00001 1.88995 A7 2.11321 -0.00000 0.00016 -0.00007 0.00009 2.11331 A8 2.11386 -0.00001 -0.00012 -0.00000 -0.00012 2.11373 A9 2.05595 0.00002 -0.00004 0.00007 0.00003 2.05598 A10 2.10791 0.00001 0.00007 -0.00000 0.00007 2.10798 A11 2.08865 -0.00001 0.00003 -0.00008 -0.00004 2.08861 A12 2.08662 0.00000 -0.00010 0.00008 -0.00002 2.08659 A13 2.12329 -0.00002 -0.00013 -0.00003 -0.00017 2.12312 A14 2.08107 0.00000 0.00010 -0.00007 0.00004 2.08111 A15 2.07882 0.00002 0.00003 0.00010 0.00013 2.07895 A16 2.04876 0.00002 0.00008 0.00004 0.00012 2.04888 A17 2.03103 0.00013 -0.00020 0.00032 0.00013 2.03116 A18 2.20339 -0.00015 0.00011 -0.00036 -0.00025 2.20314 A19 2.10299 -0.00002 0.00023 -0.00010 0.00013 2.10312 A20 2.07518 0.00001 -0.00003 0.00005 0.00002 2.07519 A21 2.10502 0.00001 -0.00020 0.00005 -0.00015 2.10486 A22 2.12745 -0.00000 -0.00022 0.00003 -0.00018 2.12727 A23 2.08094 0.00000 0.00009 -0.00003 0.00006 2.08100 A24 2.07480 0.00000 0.00012 -0.00001 0.00012 2.07491 A25 2.37928 -0.00033 0.00168 -0.00116 0.00052 2.37981 A26 1.93814 0.00023 -0.00149 0.00110 -0.00039 1.93775 A27 1.96576 0.00009 -0.00020 0.00006 -0.00013 1.96563 A28 2.31604 -0.00029 0.00154 -0.00097 0.00056 2.31661 A29 1.99267 0.00020 -0.00140 0.00086 -0.00055 1.99213 A30 1.97447 0.00009 -0.00013 0.00012 -0.00002 1.97445 A31 1.99347 0.00011 -0.00005 0.00026 0.00022 1.99369 A32 2.17880 -0.00014 -0.00016 -0.00021 -0.00037 2.17843 A33 2.11092 0.00003 0.00019 -0.00005 0.00014 2.11107 A34 2.11237 0.00008 -0.00052 0.00048 -0.00004 2.11234 A35 2.05175 -0.00005 0.00024 -0.00032 -0.00008 2.05167 A36 2.11906 -0.00003 0.00028 -0.00017 0.00011 2.11918 A37 2.23501 0.00016 -0.00102 0.00094 -0.00008 2.23493 A38 2.02325 -0.00004 0.00023 -0.00016 0.00008 2.02333 A39 2.02493 -0.00012 0.00079 -0.00078 0.00000 2.02493 A40 2.07518 -0.00006 0.00025 -0.00033 -0.00008 2.07510 A41 2.15722 0.00012 -0.00072 0.00068 -0.00005 2.15717 A42 2.05078 -0.00005 0.00048 -0.00035 0.00013 2.05091 A43 2.11753 0.00003 -0.00028 0.00022 -0.00006 2.11747 A44 2.07741 -0.00001 0.00015 -0.00009 0.00006 2.07747 A45 2.08824 -0.00002 0.00013 -0.00013 0.00000 2.08824 A46 2.11202 0.00000 -0.00000 -0.00001 -0.00001 2.11201 A47 2.08484 -0.00000 0.00004 0.00003 0.00007 2.08491 A48 2.08632 -0.00000 -0.00004 -0.00002 -0.00006 2.08626 A49 2.05638 -0.00001 0.00010 -0.00007 0.00003 2.05641 A50 2.11572 0.00006 0.00028 0.00007 0.00035 2.11608 A51 2.11092 -0.00004 -0.00038 -0.00000 -0.00038 2.11054 A52 2.11839 0.00002 -0.00008 0.00008 -0.00001 2.11839 A53 2.08217 -0.00001 0.00005 -0.00007 -0.00002 2.08215 A54 2.08262 -0.00001 0.00003 -0.00001 0.00002 2.08264 A55 2.11125 0.00001 -0.00021 0.00013 -0.00008 2.11117 A56 2.09377 0.00002 -0.00017 0.00020 0.00003 2.09381 A57 2.07816 -0.00004 0.00037 -0.00033 0.00005 2.07820 A58 1.94491 -0.00000 0.00000 -0.00010 -0.00009 1.94481 A59 1.94489 -0.00001 0.00012 -0.00011 0.00001 1.94489 A60 1.93565 0.00000 0.00005 0.00000 0.00005 1.93570 A61 1.88854 -0.00000 -0.00001 -0.00002 -0.00002 1.88851 A62 1.87256 -0.00001 -0.00039 0.00010 -0.00029 1.87226 A63 1.87412 0.00002 0.00022 0.00014 0.00036 1.87448 D1 -1.57723 -0.00001 -0.00661 0.00002 -0.00659 -1.58382 D2 1.54440 -0.00001 -0.00633 -0.00002 -0.00635 1.53805 D3 0.50859 -0.00000 -0.00653 0.00011 -0.00642 0.50217 D4 -2.65296 -0.00000 -0.00625 0.00007 -0.00618 -2.65915 D5 2.62218 -0.00001 -0.00642 -0.00005 -0.00647 2.61571 D6 -0.53937 -0.00001 -0.00613 -0.00010 -0.00623 -0.54560 D7 3.11674 -0.00000 0.00028 -0.00010 0.00018 3.11692 D8 -0.02732 -0.00000 0.00029 -0.00013 0.00015 -0.02717 D9 -0.00553 -0.00000 0.00000 -0.00006 -0.00006 -0.00559 D10 3.13359 -0.00000 0.00001 -0.00009 -0.00008 3.13351 D11 -3.11647 0.00000 -0.00025 0.00013 -0.00013 -3.11659 D12 0.02745 0.00000 -0.00027 0.00005 -0.00022 0.02723 D13 0.00580 0.00000 0.00003 0.00008 0.00011 0.00591 D14 -3.13347 0.00000 0.00001 0.00001 0.00002 -3.13346 D15 0.00151 0.00000 -0.00009 -0.00002 -0.00012 0.00139 D16 3.13955 0.00000 -0.00005 0.00001 -0.00004 3.13950 D17 -3.13762 0.00000 -0.00010 0.00001 -0.00009 -3.13771 D18 0.00042 0.00000 -0.00006 0.00004 -0.00002 0.00040 D19 0.00241 -0.00000 0.00015 0.00008 0.00023 0.00264 D20 3.14054 -0.00000 0.00022 -0.00022 0.00001 3.14055 D21 -3.13563 -0.00000 0.00011 0.00005 0.00016 -3.13547 D22 0.00250 -0.00000 0.00018 -0.00025 -0.00007 0.00243 D23 -0.00218 0.00000 -0.00012 -0.00005 -0.00018 -0.00236 D24 3.13642 -0.00000 -0.00011 0.00003 -0.00008 3.13634 D25 -3.13993 0.00000 -0.00020 0.00027 0.00007 -3.13986 D26 -0.00133 -0.00000 -0.00018 0.00036 0.00017 -0.00115 D27 3.13929 -0.00000 0.00032 0.00082 0.00114 3.14043 D28 -0.00062 -0.00000 0.00076 0.00076 0.00151 0.00089 D29 -0.00611 -0.00000 0.00039 0.00050 0.00089 -0.00522 D30 3.13716 -0.00000 0.00083 0.00043 0.00126 3.13842 D31 -0.00196 0.00000 0.00004 -0.00003 0.00001 -0.00195 D32 3.13732 -0.00000 0.00005 0.00005 0.00010 3.13743 D33 -3.14051 0.00000 0.00002 -0.00011 -0.00009 -3.14060 D34 -0.00123 0.00000 0.00004 -0.00003 0.00000 -0.00123 D35 0.00067 0.00000 0.00023 0.00001 0.00024 0.00091 D36 -3.13975 -0.00000 0.00063 -0.00023 0.00040 -3.13936 D37 3.14056 0.00000 -0.00022 0.00008 -0.00014 3.14043 D38 0.00015 -0.00000 0.00018 -0.00017 0.00001 0.00016 D39 -3.13727 -0.00000 0.00235 -0.00127 0.00108 -3.13619 D40 0.00450 -0.00001 0.00232 -0.00136 0.00096 0.00546 D41 0.00316 0.00000 0.00195 -0.00103 0.00093 0.00409 D42 -3.13826 -0.00001 0.00193 -0.00112 0.00081 -3.13745 D43 -3.14011 -0.00001 0.00009 -0.00099 -0.00090 -3.14102 D44 0.00100 -0.00000 -0.00003 -0.00077 -0.00081 0.00019 D45 0.00131 -0.00000 0.00012 -0.00091 -0.00079 0.00052 D46 -3.14076 0.00000 -0.00001 -0.00069 -0.00069 -3.14145 D47 3.14068 0.00001 -0.00002 0.00022 0.00021 3.14089 D48 0.00009 0.00001 0.00013 0.00011 0.00025 0.00034 D49 -0.00042 0.00000 0.00011 -0.00000 0.00011 -0.00031 D50 -3.14100 0.00000 0.00026 -0.00011 0.00015 -3.14086 D51 -3.13949 0.00000 0.00134 -0.00021 0.00113 -3.13836 D52 0.00598 -0.00000 0.00125 -0.00024 0.00100 0.00698 D53 0.00110 0.00000 0.00119 -0.00010 0.00109 0.00219 D54 -3.13662 0.00000 0.00110 -0.00013 0.00097 -3.13566 D55 -3.13988 -0.00000 -0.00022 -0.00001 -0.00023 -3.14011 D56 -0.00191 -0.00000 -0.00013 0.00000 -0.00013 -0.00204 D57 -0.00192 -0.00000 -0.00014 0.00002 -0.00011 -0.00204 D58 3.13605 0.00000 -0.00005 0.00004 -0.00001 3.13604 D59 3.13965 0.00000 0.00017 0.00004 0.00021 3.13986 D60 0.00235 0.00000 0.00031 -0.00007 0.00024 0.00259 D61 0.00187 0.00000 0.00008 0.00001 0.00009 0.00197 D62 -3.13542 -0.00000 0.00022 -0.00010 0.00011 -3.13531 D63 -0.00178 -0.00000 0.00012 -0.00006 0.00006 -0.00172 D64 3.13745 0.00000 0.00012 -0.00004 0.00008 3.13753 D65 -3.13973 -0.00000 0.00003 -0.00008 -0.00004 -3.13977 D66 -0.00050 -0.00000 0.00003 -0.00005 -0.00002 -0.00052 D67 0.00540 0.00000 -0.00004 0.00006 0.00002 0.00543 D68 -3.11699 -0.00000 -0.00044 0.00004 -0.00040 -3.11739 D69 -3.13383 0.00000 -0.00004 0.00004 0.00000 -3.13382 D70 0.02697 -0.00000 -0.00044 0.00002 -0.00042 0.02655 D71 -0.00546 -0.00000 -0.00001 -0.00003 -0.00005 -0.00551 D72 3.13364 -0.00000 -0.00003 -0.00003 -0.00006 3.13358 D73 3.11698 0.00000 0.00039 -0.00001 0.00039 3.11737 D74 -0.02711 0.00000 0.00038 0.00000 0.00038 -0.02673 D75 -2.58366 0.00002 0.02132 0.00020 0.02152 -2.56214 D76 -0.47220 0.00001 0.02140 0.00003 0.02142 -0.45078 D77 1.61464 0.00003 0.02178 0.00014 0.02192 1.63656 D78 0.57774 0.00002 0.02090 0.00017 0.02107 0.59881 D79 2.68919 0.00001 0.02098 0.00000 0.02098 2.71018 D80 -1.50715 0.00003 0.02136 0.00011 0.02147 -1.48567 D81 0.00186 -0.00000 -0.00001 -0.00000 -0.00001 0.00185 D82 3.13920 0.00000 -0.00014 0.00011 -0.00003 3.13916 D83 -3.13723 -0.00000 0.00001 -0.00001 -0.00000 -3.13724 D84 0.00010 0.00000 -0.00013 0.00010 -0.00003 0.00008 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.038621 0.001800 NO RMS Displacement 0.005846 0.001200 NO Predicted change in Energy=-1.759873D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542768 0.023702 -0.091322 2 6 0 0.281369 -0.009269 1.391232 3 6 0 1.334331 -0.013293 2.309372 4 6 0 1.086591 -0.014330 3.671384 5 6 0 -0.224903 -0.013068 4.183691 6 6 0 -1.281356 -0.013998 3.256529 7 6 0 -1.022277 -0.013257 1.894603 8 1 0 -1.857553 -0.017962 1.202252 9 1 0 -2.296924 -0.018028 3.622742 10 6 0 -0.352985 -0.015725 5.636015 11 6 0 -1.371265 -0.014643 6.531012 12 6 0 -2.838355 -0.011063 6.377979 13 6 0 -3.585095 -0.003831 7.661800 14 6 0 -4.927410 -0.000584 7.681552 15 6 0 -5.808944 0.005631 8.842567 16 6 0 -7.195752 0.004222 8.639920 17 6 0 -8.081137 0.011684 9.708785 18 6 0 -7.618846 0.018810 11.024825 19 6 0 -6.233990 0.024902 11.230995 20 6 0 -5.347330 0.017416 10.168485 21 1 0 -4.283424 0.024815 10.370840 22 1 0 -5.848271 0.038084 12.244807 23 6 0 -8.574603 -0.004245 12.188676 24 1 0 -8.182705 0.558971 13.037858 25 1 0 -9.543562 0.418144 11.917411 26 1 0 -8.748669 -1.029585 12.531086 27 1 0 -9.148630 0.014185 9.517095 28 1 0 -7.579322 0.000483 7.625724 29 1 0 -5.417087 -0.003896 6.710972 30 1 0 -3.006585 -0.001656 8.578205 31 8 0 -3.431373 -0.013702 5.301975 32 1 0 -1.050766 -0.015518 7.568127 33 1 0 0.624577 -0.017467 6.114173 34 1 0 1.922994 -0.019456 4.362035 35 1 0 2.358357 -0.017982 1.951874 36 1 0 0.583400 1.055228 -0.456551 37 1 0 1.495473 -0.447524 -0.339947 38 1 0 -0.246696 -0.486195 -0.646426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505783 0.000000 3 C 2.528096 1.397042 0.000000 4 C 3.801992 2.418161 1.384360 0.000000 5 C 4.343548 2.837984 2.438090 1.408004 0.000000 6 C 3.812736 2.433406 2.781892 2.404013 1.405605 7 C 2.528761 1.397460 2.392830 2.757585 2.423990 8 H 2.727015 2.147272 3.378440 3.842475 3.399198 9 H 4.675453 3.409884 3.861473 3.383866 2.146616 10 C 5.797096 4.291927 3.730094 2.435602 1.457964 11 C 6.893497 5.398941 5.014229 3.770746 2.612291 12 C 7.299661 5.882205 5.827939 4.767690 3.412483 13 C 8.783559 7.366791 7.269754 6.143955 4.836137 14 C 9.504789 8.166982 8.250447 7.228406 5.860782 15 C 10.961703 9.623645 9.680360 8.619161 7.272344 16 C 11.667033 10.413981 10.622544 9.658359 8.273512 17 C 13.054270 11.794644 11.975097 10.977163 9.604566 18 C 13.790601 12.458744 12.494779 11.395561 10.073357 19 C 13.195427 11.801356 11.699414 10.523315 9.261482 20 C 11.830340 10.427039 10.315580 9.143778 7.877687 21 H 11.521674 10.073325 9.825879 8.586111 7.399584 22 H 13.893368 12.464944 12.259905 11.027177 9.828859 23 C 15.294626 13.964708 13.992416 12.879559 11.567081 24 H 15.773260 14.408586 14.352765 13.190123 11.918478 25 H 15.687552 14.405291 14.519955 13.460466 12.117499 26 H 15.708768 14.376334 14.393858 13.276196 11.973591 27 H 13.647160 12.448096 12.721812 11.786980 10.396098 28 H 11.203646 10.032919 10.378680 9.525496 8.120053 29 H 9.043884 7.795644 8.059517 7.178929 5.774600 30 H 9.367991 7.903372 7.625087 6.389926 5.200927 31 O 6.699466 5.392438 5.627398 4.803210 3.395881 32 H 7.823557 6.318913 5.774357 4.444424 3.483743 33 H 6.206170 4.735402 3.870436 2.486098 2.109122 34 H 4.662539 3.394217 2.135413 1.084709 2.155297 35 H 2.733633 2.151342 1.084645 2.138718 3.413833 36 H 1.095029 2.153759 3.058752 4.293833 4.829747 37 H 1.091565 2.159420 2.689501 4.055320 4.859192 38 H 1.091508 2.158323 3.385265 4.543544 4.853282 6 7 8 9 10 6 C 0.000000 7 C 1.386349 0.000000 8 H 2.133559 1.084923 0.000000 9 H 1.079586 2.147373 2.460045 0.000000 10 C 2.554179 3.800805 4.682092 2.798602 0.000000 11 C 3.275717 4.649524 5.350904 3.052030 1.355696 12 C 3.488224 4.837231 5.267843 2.807940 2.593761 13 C 4.971291 6.310997 6.686581 4.239526 3.814509 14 C 5.733648 6.981332 7.169774 4.836704 5.010969 15 C 7.190498 8.437223 8.601655 6.291376 6.328500 16 C 7.997581 9.143926 9.155095 7.012210 7.473104 17 C 9.373862 10.530411 10.540160 8.396304 8.735704 18 C 10.025531 11.263955 11.387572 9.116745 9.046169 19 C 9.387343 10.692596 10.942154 8.566670 8.117367 20 C 8.019244 9.336174 9.621493 7.221702 6.744469 21 H 7.721874 9.082022 9.484181 7.034547 6.153743 22 H 10.082091 11.420139 11.741678 9.324978 8.595184 23 C 11.531470 12.767366 12.877130 10.620013 10.513443 24 H 11.984628 13.257876 13.432124 11.118442 10.789905 25 H 11.977548 13.162639 13.193921 11.022955 11.140505 26 H 11.950296 13.185780 13.298622 11.045671 10.911343 27 H 10.054326 11.141846 11.058818 9.038269 9.613898 28 H 7.665145 8.708661 8.602324 6.627816 7.495275 29 H 5.388650 6.520111 6.558695 4.390078 5.176948 30 H 5.594355 6.971954 7.464934 5.006047 3.962104 31 O 2.967562 4.172999 4.391430 2.026528 3.096459 32 H 4.317760 5.673596 6.416797 4.137509 2.054252 33 H 3.434927 4.529560 5.503448 3.839582 1.088240 34 H 3.389695 3.842249 4.927146 4.284187 2.608279 35 H 3.866477 3.381122 4.282035 4.946052 4.574306 36 H 4.290398 3.041017 3.140320 5.107717 6.256446 37 H 4.564358 3.394240 3.715599 5.501785 6.270197 38 H 4.065285 2.698523 2.496339 4.759034 6.300929 11 12 13 14 15 11 C 0.000000 12 C 1.475055 0.000000 13 C 2.485929 1.485217 0.000000 14 C 3.737661 2.462430 1.342464 0.000000 15 C 5.003668 3.859905 2.517897 1.457771 0.000000 16 C 6.194554 4.909533 3.740806 2.462492 1.401536 17 C 7.424373 6.211404 4.940119 3.749108 2.431713 18 C 7.695956 6.666870 5.251818 4.292047 2.835166 19 C 6.762950 5.923123 4.444842 3.782373 2.426030 20 C 5.389001 4.545735 3.064212 2.522200 1.404024 21 H 4.819389 4.246464 2.797746 2.765435 2.159444 22 H 7.259051 6.594064 5.111524 4.655402 3.402622 23 C 9.159550 8.165095 6.737046 5.797947 4.341130 24 H 9.437361 8.558095 7.096249 6.292857 4.851947 25 H 9.797297 8.708003 7.334277 6.279067 4.855121 26 H 9.563320 8.592434 7.171095 6.259300 4.828957 27 H 8.330962 7.047996 5.864756 4.603057 3.407134 28 H 6.303856 4.902425 3.994393 2.652500 2.148249 29 H 4.049836 2.600152 2.064042 1.087115 2.167334 30 H 2.620199 2.206669 1.083732 2.119801 2.814810 31 O 2.398870 1.228601 2.364847 2.810816 4.264857 32 H 1.085509 2.147545 2.536086 3.878332 4.925942 33 H 2.038909 3.472972 4.485161 5.769014 6.988194 34 H 3.944189 5.170546 6.420883 7.612331 8.936367 35 H 5.905810 6.826146 8.241848 9.268867 10.685832 36 H 7.334260 7.717265 9.187251 9.884963 11.333018 37 H 7.457590 8.006441 9.488782 10.285797 11.742164 38 H 7.280290 7.502313 8.966839 9.565569 11.010062 16 17 18 19 20 16 C 0.000000 17 C 1.387960 0.000000 18 C 2.422188 1.394893 0.000000 19 C 2.763889 2.393585 1.400132 0.000000 20 C 2.398614 2.772193 2.427571 1.383889 0.000000 21 H 3.387944 3.855011 3.398936 2.131800 1.083005 22 H 3.848644 3.379023 2.150270 1.084789 2.135997 23 C 3.807226 2.528562 1.506172 2.529125 3.807483 24 H 4.541330 3.375288 2.159169 2.710622 4.070126 25 H 4.052837 2.679912 2.158868 3.402804 4.563735 26 H 4.315261 3.081432 2.155100 3.020892 4.271674 27 H 2.140857 1.084570 2.147908 3.381226 3.856708 28 H 1.084312 2.142682 3.399380 3.848181 3.383446 29 H 2.623843 4.010522 4.843303 4.593339 3.458282 30 H 4.189625 5.198986 5.221045 4.177815 2.829919 31 O 5.031177 6.406319 7.091332 6.558157 5.230180 32 H 6.237786 7.349100 7.422237 6.346971 5.022291 33 H 8.218115 9.418680 9.595303 8.557079 7.218195 34 H 10.072357 11.343338 11.637909 10.664003 9.304506 35 H 11.662394 13.005905 13.485709 12.646435 11.264615 36 H 12.015223 13.397657 14.148250 13.569712 12.212371 37 H 12.505177 13.888820 14.575537 13.923163 12.548596 38 H 11.608880 12.994488 13.813823 13.310974 11.967973 21 22 23 24 25 21 H 0.000000 22 H 2.441449 0.000000 23 C 4.660428 2.727238 0.000000 24 H 4.754229 2.519887 1.091744 0.000000 25 H 5.496875 3.729183 1.091273 1.768379 0.000000 26 H 5.071177 3.103897 1.094927 1.760864 1.761922 27 H 4.939557 4.281746 2.732616 3.691283 2.465901 28 H 4.289429 4.932938 4.670239 5.474228 4.738275 29 H 3.831534 5.550766 6.322590 6.927838 6.656795 30 H 2.201036 4.639044 6.636138 6.855291 7.352454 31 O 5.140123 7.351666 8.595322 9.096537 9.017169 32 H 4.278657 6.700020 8.829367 9.006250 9.551540 33 H 6.496882 8.915465 11.023823 11.217749 11.715732 34 H 8.638710 11.069506 13.094124 13.331527 13.738890 35 H 10.723528 13.164207 14.977379 15.308359 15.529256 36 H 11.915541 14.273243 15.649066 16.099376 16.002380 37 H 12.179479 14.578834 16.080090 16.542243 16.518247 38 H 11.744635 14.065432 15.307715 15.853460 15.655655 26 27 28 29 30 26 H 0.000000 27 H 3.214585 0.000000 28 H 5.146939 2.457682 0.000000 29 H 6.784187 4.668947 2.347776 0.000000 30 H 7.046519 6.213411 4.670883 3.049111 0.000000 31 O 9.031373 7.103171 4.754524 2.434836 3.303676 32 H 9.215042 8.329151 6.528830 4.449675 2.201290 33 H 11.404336 10.348741 8.342006 6.071083 4.388285 34 H 13.477319 12.212969 10.047192 7.706784 6.486691 35 H 15.372347 13.771141 11.443355 9.116289 8.525909 36 H 16.128008 13.973897 11.535410 9.407495 9.779152 37 H 16.460398 14.514523 12.083233 9.884116 10.000038 38 H 15.691578 13.520058 11.064932 9.005379 9.640829 31 32 33 34 35 31 O 0.000000 32 H 3.286752 0.000000 33 H 4.136473 2.218279 0.000000 34 H 5.436245 4.372904 2.180797 0.000000 35 H 6.689107 6.569963 4.508960 2.449167 0.000000 36 H 7.100819 8.259083 6.657836 5.115489 3.178484 37 H 7.502885 8.319110 6.526796 4.740744 2.486266 38 H 6.763792 8.267221 6.832607 5.478145 3.709001 36 37 38 36 H 0.000000 37 H 1.761743 0.000000 38 H 1.760993 1.769344 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.346623 -1.481564 0.028611 2 6 0 -6.067261 -0.688094 -0.003297 3 6 0 -6.084716 0.708839 -0.002948 4 6 0 -4.904280 1.432043 -0.003032 5 6 0 -3.648182 0.795891 -0.005136 6 6 0 -3.635130 -0.609643 -0.010460 7 6 0 -4.823060 -1.324335 -0.010638 8 1 0 -4.782404 -2.408466 -0.018766 9 1 0 -2.685197 -1.122565 -0.017135 10 6 0 -2.480185 1.668496 -0.006361 11 6 0 -1.134262 1.506006 -0.007268 12 6 0 -0.270418 0.310365 -0.008365 13 6 0 1.184359 0.609451 -0.001803 14 6 0 2.093832 -0.378004 -0.002636 15 6 0 3.546912 -0.261256 0.002343 16 6 0 4.320252 -1.430107 -0.003560 17 6 0 5.707208 -1.377657 0.002537 18 6 0 6.380098 -0.155839 0.012729 19 6 0 5.610691 1.013892 0.023314 20 6 0 4.227623 0.966627 0.017204 21 1 0 3.669308 1.894563 0.028110 22 1 0 6.109336 1.977155 0.038949 23 6 0 7.884735 -0.092436 -0.011786 24 1 0 8.257145 0.763982 0.553691 25 1 0 8.328866 -0.996867 0.407297 26 1 0 8.254880 0.009243 -1.037222 27 1 0 6.275875 -2.301187 0.001533 28 1 0 3.819900 -2.392054 -0.009747 29 1 0 1.696720 -1.389976 -0.008663 30 1 0 1.481872 1.651533 0.003291 31 8 0 -0.677232 -0.848915 -0.014169 32 1 0 -0.574788 2.436230 -0.005860 33 1 0 -2.775361 2.715937 -0.004514 34 1 0 -4.946966 2.515911 -0.004733 35 1 0 -7.033799 1.233903 -0.004956 36 1 0 -7.644827 -1.697941 1.059797 37 1 0 -8.167521 -0.935640 -0.440012 38 1 0 -7.234750 -2.438486 -0.484394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6114987 0.0872515 0.0828558 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1270.9444467107 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.18D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.65D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000223 -0.000002 0.000006 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.303538348 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024605 0.000042812 -0.000032469 2 6 0.000022132 -0.000023304 -0.000023222 3 6 0.000040207 -0.000010808 -0.000023046 4 6 0.000029606 0.000023881 0.000003972 5 6 -0.000014361 -0.000049308 0.000205665 6 6 -0.000273231 0.000027817 -0.000071880 7 6 -0.000005936 0.000024207 0.000004383 8 1 -0.000008160 -0.000003363 -0.000002006 9 1 -0.000012074 -0.000020448 0.000021255 10 6 0.000099591 0.000023796 -0.000087226 11 6 0.000305670 0.000029228 0.000152806 12 6 0.000079382 -0.000009731 0.000009376 13 6 -0.000027967 -0.000014827 -0.000081857 14 6 0.000059502 0.000001935 0.000123185 15 6 0.000061885 0.000000814 -0.000175577 16 6 -0.000021975 0.000003744 -0.000019902 17 6 -0.000040402 0.000024759 0.000028882 18 6 -0.000115863 0.000007609 -0.000022895 19 6 0.000069113 -0.000029120 0.000016930 20 6 -0.000037731 0.000003325 0.000106801 21 1 0.000000786 -0.000001727 0.000024804 22 1 0.000008728 -0.000000326 0.000015251 23 6 -0.000034781 -0.000058113 0.000008187 24 1 -0.000001925 0.000027196 0.000010202 25 1 0.000017888 -0.000007134 -0.000002735 26 1 0.000038904 0.000033900 0.000014878 27 1 -0.000000480 -0.000001577 -0.000006574 28 1 -0.000007263 -0.000001755 0.000000694 29 1 -0.000038068 -0.000003703 0.000003600 30 1 -0.000005048 0.000003719 -0.000014918 31 8 -0.000060504 0.000011924 -0.000241921 32 1 -0.000094042 -0.000003492 -0.000026446 33 1 -0.000032445 -0.000019658 0.000088356 34 1 -0.000003078 0.000006199 -0.000009513 35 1 0.000003968 -0.000003474 -0.000010771 36 1 -0.000016366 -0.000025735 0.000010375 37 1 -0.000008956 0.000000084 0.000006827 38 1 -0.000001311 -0.000009345 -0.000003473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305670 RMS 0.000064229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599113 RMS 0.000088194 Search for a local minimum. Step number 13 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.24D-06 DEPred=-1.76D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 7.3693D-01 1.6467D-01 Trust test= 1.27D+00 RLast= 5.49D-02 DXMaxT set to 4.38D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00019 0.00237 0.00237 0.00237 0.00238 Eigenvalues --- 0.00276 0.01121 0.01137 0.01292 0.01295 Eigenvalues --- 0.01761 0.01762 0.01764 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01767 0.01776 Eigenvalues --- 0.01778 0.01815 0.01824 0.03188 0.03293 Eigenvalues --- 0.04963 0.06776 0.06818 0.06908 0.06950 Eigenvalues --- 0.14080 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16012 0.16051 Eigenvalues --- 0.16129 0.16213 0.16959 0.21259 0.22011 Eigenvalues --- 0.22047 0.22125 0.22409 0.22972 0.23029 Eigenvalues --- 0.23397 0.24110 0.24595 0.24873 0.24995 Eigenvalues --- 0.25472 0.25535 0.26922 0.28459 0.28524 Eigenvalues --- 0.28770 0.29239 0.31085 0.33551 0.34730 Eigenvalues --- 0.34748 0.34790 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34830 0.34848 0.34887 Eigenvalues --- 0.35057 0.36145 0.38172 0.38197 0.38923 Eigenvalues --- 0.40659 0.41295 0.41528 0.41789 0.41790 Eigenvalues --- 0.41819 0.42105 0.42602 0.53281 0.61311 Eigenvalues --- 0.66282 0.77988 1.44735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.51166846D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.70019 -1.97115 1.39985 -1.12889 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01300493 RMS(Int)= 0.00028443 Iteration 2 RMS(Cart)= 0.00029450 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84552 0.00002 0.00037 -0.00033 0.00004 2.84556 R2 2.06930 -0.00003 0.00001 0.00000 0.00001 2.06932 R3 2.06276 -0.00001 -0.00014 0.00003 -0.00011 2.06265 R4 2.06265 0.00001 0.00001 0.00005 0.00006 2.06271 R5 2.64003 0.00005 -0.00050 0.00016 -0.00034 2.63969 R6 2.64082 0.00006 -0.00022 0.00012 -0.00010 2.64072 R7 2.61606 0.00006 -0.00002 -0.00004 -0.00006 2.61600 R8 2.04968 0.00001 -0.00008 0.00001 -0.00007 2.04962 R9 2.66074 0.00005 -0.00079 0.00035 -0.00044 2.66030 R10 2.04980 -0.00001 -0.00008 -0.00001 -0.00009 2.04971 R11 2.65621 0.00022 -0.00142 0.00068 -0.00074 2.65546 R12 2.75515 -0.00010 0.00020 -0.00029 -0.00009 2.75507 R13 2.61982 0.00002 -0.00014 -0.00013 -0.00027 2.61955 R14 2.04012 0.00002 0.00014 0.00004 0.00018 2.04030 R15 2.05021 0.00001 -0.00013 0.00004 -0.00009 2.05012 R16 2.56189 -0.00017 -0.00010 0.00010 0.00000 2.56190 R17 2.05647 0.00001 -0.00009 0.00008 -0.00001 2.05647 R18 2.78745 0.00008 -0.00070 0.00043 -0.00027 2.78718 R19 2.05131 -0.00005 0.00048 -0.00030 0.00018 2.05150 R20 2.80665 0.00006 0.00012 0.00024 0.00036 2.80702 R21 2.32172 0.00024 -0.00076 0.00046 -0.00030 2.32142 R22 2.53689 0.00004 0.00004 0.00022 0.00025 2.53714 R23 2.04796 -0.00002 -0.00024 0.00000 -0.00024 2.04772 R24 2.75479 0.00004 0.00051 -0.00053 -0.00002 2.75477 R25 2.05435 0.00001 -0.00038 0.00017 -0.00021 2.05414 R26 2.64852 0.00009 -0.00113 0.00031 -0.00083 2.64769 R27 2.65322 0.00013 -0.00020 0.00031 0.00011 2.65333 R28 2.62287 0.00007 0.00042 -0.00012 0.00030 2.62317 R29 2.04905 0.00000 -0.00010 0.00002 -0.00008 2.04897 R30 2.63596 0.00001 -0.00096 0.00015 -0.00081 2.63515 R31 2.04954 0.00000 -0.00013 0.00001 -0.00012 2.04942 R32 2.64587 0.00008 0.00005 0.00016 0.00021 2.64607 R33 2.84625 0.00001 0.00037 -0.00034 0.00004 2.84629 R34 2.61517 0.00001 -0.00059 -0.00007 -0.00066 2.61451 R35 2.04995 0.00002 -0.00003 0.00003 -0.00000 2.04995 R36 2.04658 0.00001 -0.00023 0.00006 -0.00017 2.04641 R37 2.06310 0.00002 0.00025 0.00005 0.00029 2.06339 R38 2.06221 -0.00002 -0.00035 0.00005 -0.00030 2.06191 R39 2.06911 -0.00003 0.00000 -0.00001 -0.00001 2.06910 A1 1.93420 -0.00000 0.00002 0.00006 0.00008 1.93428 A2 1.94584 -0.00001 -0.00017 0.00023 0.00006 1.94590 A3 1.94436 0.00000 -0.00039 0.00029 -0.00010 1.94426 A4 1.87372 0.00001 0.00045 -0.00023 0.00023 1.87394 A5 1.87263 -0.00000 0.00003 -0.00027 -0.00024 1.87239 A6 1.88995 -0.00000 0.00010 -0.00013 -0.00003 1.88992 A7 2.11331 -0.00001 0.00013 0.00009 0.00022 2.11353 A8 2.11373 -0.00002 -0.00035 0.00008 -0.00027 2.11346 A9 2.05598 0.00003 0.00023 -0.00017 0.00006 2.05604 A10 2.10798 0.00001 0.00012 0.00002 0.00014 2.10812 A11 2.08861 -0.00001 -0.00006 -0.00003 -0.00009 2.08852 A12 2.08659 0.00001 -0.00005 0.00001 -0.00004 2.08655 A13 2.12312 -0.00002 -0.00060 0.00027 -0.00033 2.12279 A14 2.08111 0.00000 0.00017 -0.00011 0.00007 2.08118 A15 2.07895 0.00001 0.00043 -0.00016 0.00026 2.07921 A16 2.04888 0.00002 0.00061 -0.00039 0.00022 2.04910 A17 2.03116 0.00019 -0.00002 0.00041 0.00039 2.03155 A18 2.20314 -0.00021 -0.00059 -0.00002 -0.00061 2.20253 A19 2.10312 -0.00005 0.00027 -0.00001 0.00026 2.10338 A20 2.07519 0.00001 0.00015 -0.00013 0.00001 2.07521 A21 2.10486 0.00004 -0.00042 0.00015 -0.00027 2.10459 A22 2.12727 0.00002 -0.00063 0.00028 -0.00035 2.12692 A23 2.08100 -0.00000 0.00021 -0.00008 0.00012 2.08112 A24 2.07491 -0.00001 0.00042 -0.00019 0.00022 2.07514 A25 2.37981 -0.00060 0.00208 -0.00132 0.00076 2.38056 A26 1.93775 0.00040 -0.00214 0.00163 -0.00051 1.93724 A27 1.96563 0.00020 0.00006 -0.00031 -0.00025 1.96538 A28 2.31661 -0.00055 0.00229 -0.00147 0.00082 2.31742 A29 1.99213 0.00036 -0.00258 0.00172 -0.00086 1.99127 A30 1.97445 0.00019 0.00028 -0.00024 0.00004 1.97449 A31 1.99369 0.00008 -0.00009 0.00029 0.00019 1.99388 A32 2.17843 -0.00011 -0.00042 -0.00013 -0.00055 2.17789 A33 2.11107 0.00003 0.00051 -0.00016 0.00035 2.11142 A34 2.11234 0.00006 -0.00049 0.00034 -0.00015 2.11218 A35 2.05167 -0.00003 0.00005 -0.00022 -0.00016 2.05151 A36 2.11918 -0.00003 0.00044 -0.00012 0.00031 2.11949 A37 2.23493 0.00017 -0.00142 0.00146 0.00004 2.23496 A38 2.02333 -0.00005 0.00068 -0.00069 -0.00002 2.02331 A39 2.02493 -0.00012 0.00075 -0.00077 -0.00002 2.02491 A40 2.07510 -0.00004 0.00004 -0.00018 -0.00014 2.07496 A41 2.15717 0.00012 -0.00069 0.00066 -0.00002 2.15715 A42 2.05091 -0.00008 0.00065 -0.00049 0.00016 2.05107 A43 2.11747 0.00004 -0.00037 0.00029 -0.00009 2.11738 A44 2.07747 -0.00001 0.00024 -0.00014 0.00010 2.07757 A45 2.08824 -0.00003 0.00013 -0.00015 -0.00002 2.08823 A46 2.11201 0.00000 -0.00010 0.00009 -0.00001 2.11201 A47 2.08491 -0.00001 0.00029 -0.00016 0.00013 2.08504 A48 2.08626 0.00000 -0.00019 0.00007 -0.00012 2.08614 A49 2.05641 -0.00001 0.00029 -0.00025 0.00004 2.05645 A50 2.11608 0.00006 0.00067 0.00018 0.00084 2.11692 A51 2.11054 -0.00005 -0.00095 0.00008 -0.00087 2.10967 A52 2.11839 0.00002 -0.00014 0.00014 -0.00000 2.11838 A53 2.08215 -0.00001 -0.00003 -0.00002 -0.00005 2.08211 A54 2.08264 -0.00001 0.00017 -0.00012 0.00005 2.08269 A55 2.11117 0.00003 -0.00033 0.00022 -0.00011 2.11106 A56 2.09381 0.00001 -0.00001 0.00006 0.00005 2.09385 A57 2.07820 -0.00004 0.00034 -0.00028 0.00006 2.07826 A58 1.94481 -0.00000 -0.00042 0.00024 -0.00018 1.94463 A59 1.94489 -0.00001 -0.00023 0.00028 0.00005 1.94494 A60 1.93570 0.00000 0.00006 0.00008 0.00014 1.93584 A61 1.88851 -0.00000 0.00009 -0.00017 -0.00008 1.88844 A62 1.87226 -0.00001 -0.00046 -0.00025 -0.00072 1.87155 A63 1.87448 0.00002 0.00102 -0.00023 0.00079 1.87527 D1 -1.58382 -0.00001 -0.01504 0.00006 -0.01498 -1.59880 D2 1.53805 -0.00001 -0.01471 0.00002 -0.01469 1.52336 D3 0.50217 0.00000 -0.01457 -0.00003 -0.01460 0.48757 D4 -2.65915 -0.00000 -0.01424 -0.00007 -0.01431 -2.67346 D5 2.61571 -0.00000 -0.01484 0.00017 -0.01467 2.60105 D6 -0.54560 -0.00001 -0.01451 0.00013 -0.01438 -0.55998 D7 3.11692 -0.00000 0.00046 -0.00025 0.00022 3.11713 D8 -0.02717 -0.00000 0.00062 -0.00039 0.00024 -0.02693 D9 -0.00559 0.00000 0.00015 -0.00021 -0.00006 -0.00565 D10 3.13351 0.00000 0.00031 -0.00035 -0.00004 3.13347 D11 -3.11659 0.00000 -0.00052 0.00030 -0.00022 -3.11681 D12 0.02723 0.00001 -0.00052 0.00026 -0.00026 0.02697 D13 0.00591 -0.00000 -0.00020 0.00026 0.00006 0.00597 D14 -3.13346 0.00000 -0.00020 0.00022 0.00002 -3.13344 D15 0.00139 0.00001 -0.00013 0.00006 -0.00007 0.00132 D16 3.13950 0.00000 -0.00010 0.00011 0.00001 3.13951 D17 -3.13771 0.00000 -0.00028 0.00019 -0.00009 -3.13780 D18 0.00040 0.00000 -0.00025 0.00024 -0.00001 0.00039 D19 0.00264 -0.00001 0.00013 0.00006 0.00019 0.00283 D20 3.14055 -0.00000 0.00003 0.00011 0.00014 3.14068 D21 -3.13547 -0.00001 0.00010 0.00001 0.00011 -3.13536 D22 0.00243 0.00000 0.00000 0.00006 0.00006 0.00249 D23 -0.00236 0.00000 -0.00018 -0.00001 -0.00019 -0.00255 D24 3.13634 -0.00001 -0.00051 0.00025 -0.00025 3.13609 D25 -3.13986 -0.00000 -0.00006 -0.00007 -0.00013 -3.13999 D26 -0.00115 -0.00001 -0.00040 0.00020 -0.00020 -0.00136 D27 3.14043 -0.00001 -0.00028 0.00018 -0.00011 3.14032 D28 0.00089 -0.00002 0.00047 0.00003 0.00050 0.00139 D29 -0.00522 -0.00000 -0.00039 0.00023 -0.00016 -0.00538 D30 3.13842 -0.00001 0.00036 0.00008 0.00044 3.13886 D31 -0.00195 0.00000 0.00022 -0.00015 0.00006 -0.00188 D32 3.13743 -0.00000 0.00022 -0.00012 0.00010 3.13753 D33 -3.14060 0.00001 0.00055 -0.00042 0.00013 -3.14047 D34 -0.00123 0.00001 0.00056 -0.00038 0.00017 -0.00105 D35 0.00091 -0.00001 0.00048 -0.00000 0.00048 0.00138 D36 -3.13936 -0.00001 0.00109 -0.00034 0.00075 -3.13860 D37 3.14043 0.00001 -0.00028 0.00015 -0.00013 3.14029 D38 0.00016 -0.00000 0.00033 -0.00018 0.00014 0.00031 D39 -3.13619 -0.00001 0.00260 -0.00103 0.00157 -3.13462 D40 0.00546 -0.00001 0.00211 -0.00056 0.00155 0.00701 D41 0.00409 -0.00000 0.00199 -0.00070 0.00129 0.00538 D42 -3.13745 -0.00001 0.00151 -0.00023 0.00127 -3.13617 D43 -3.14102 -0.00000 -0.00125 0.00040 -0.00084 3.14133 D44 0.00019 0.00000 -0.00122 0.00049 -0.00073 -0.00054 D45 0.00052 0.00000 -0.00078 -0.00005 -0.00083 -0.00030 D46 -3.14145 0.00000 -0.00075 0.00004 -0.00071 3.14102 D47 3.14089 0.00000 0.00026 0.00010 0.00036 3.14125 D48 0.00034 0.00000 0.00052 -0.00004 0.00047 0.00081 D49 -0.00031 0.00000 0.00023 0.00002 0.00025 -0.00006 D50 -3.14086 -0.00000 0.00049 -0.00013 0.00036 -3.14050 D51 -3.13836 -0.00000 0.00304 -0.00100 0.00204 -3.13632 D52 0.00698 -0.00000 0.00292 -0.00105 0.00186 0.00884 D53 0.00219 -0.00000 0.00278 -0.00085 0.00193 0.00412 D54 -3.13566 -0.00000 0.00266 -0.00091 0.00175 -3.13391 D55 -3.14011 -0.00000 -0.00024 -0.00015 -0.00038 -3.14050 D56 -0.00204 0.00000 -0.00011 -0.00008 -0.00019 -0.00223 D57 -0.00204 0.00000 -0.00012 -0.00010 -0.00022 -0.00225 D58 3.13604 0.00000 0.00000 -0.00003 -0.00002 3.13601 D59 3.13986 -0.00000 0.00015 0.00016 0.00031 3.14018 D60 0.00259 -0.00000 0.00044 -0.00001 0.00043 0.00302 D61 0.00197 -0.00000 0.00003 0.00011 0.00014 0.00210 D62 -3.13531 -0.00000 0.00032 -0.00006 0.00026 -3.13505 D63 -0.00172 0.00000 0.00027 -0.00010 0.00016 -0.00156 D64 3.13753 0.00000 0.00035 -0.00016 0.00019 3.13772 D65 -3.13977 -0.00000 0.00014 -0.00017 -0.00003 -3.13980 D66 -0.00052 -0.00000 0.00023 -0.00024 -0.00001 -0.00053 D67 0.00543 -0.00000 -0.00030 0.00028 -0.00003 0.00540 D68 -3.11739 -0.00000 -0.00086 0.00008 -0.00078 -3.11816 D69 -3.13382 -0.00000 -0.00039 0.00034 -0.00005 -3.13388 D70 0.02655 -0.00000 -0.00095 0.00015 -0.00080 0.02575 D71 -0.00551 0.00000 0.00021 -0.00027 -0.00005 -0.00556 D72 3.13358 0.00000 0.00027 -0.00034 -0.00007 3.13351 D73 3.11737 0.00000 0.00079 -0.00007 0.00072 3.11808 D74 -0.02673 0.00000 0.00084 -0.00014 0.00070 -0.02603 D75 -2.56214 0.00002 0.04914 0.00012 0.04925 -2.51289 D76 -0.45078 0.00001 0.04880 0.00026 0.04906 -0.40172 D77 1.63656 0.00003 0.04997 0.00022 0.05019 1.68674 D78 0.59881 0.00002 0.04855 -0.00008 0.04847 0.64728 D79 2.71018 0.00001 0.04821 0.00007 0.04828 2.75845 D80 -1.48567 0.00003 0.04938 0.00002 0.04940 -1.43627 D81 0.00185 -0.00000 -0.00008 0.00007 -0.00001 0.00185 D82 3.13916 0.00000 -0.00037 0.00024 -0.00013 3.13904 D83 -3.13724 -0.00000 -0.00014 0.00015 0.00001 -3.13723 D84 0.00008 0.00000 -0.00042 0.00031 -0.00011 -0.00004 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.084168 0.001800 NO RMS Displacement 0.013007 0.001200 NO Predicted change in Energy=-3.287000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544491 0.029920 -0.091385 2 6 0 0.282682 -0.006170 1.391044 3 6 0 1.335081 -0.014185 2.309532 4 6 0 1.086912 -0.018334 3.671427 5 6 0 -0.224695 -0.016267 4.182804 6 6 0 -1.280458 -0.013331 3.255458 7 6 0 -1.021179 -0.009500 1.893720 8 1 0 -1.856155 -0.011152 1.201066 9 1 0 -2.296281 -0.016906 3.621249 10 6 0 -0.354282 -0.022278 5.634939 11 6 0 -1.372810 -0.021694 6.529656 12 6 0 -2.839836 -0.015800 6.377441 13 6 0 -3.586205 -0.008131 7.661699 14 6 0 -4.928639 -0.001883 7.681725 15 6 0 -5.809960 0.005605 8.842881 16 6 0 -7.196343 0.004928 8.640346 17 6 0 -8.081696 0.013153 9.709439 18 6 0 -7.619377 0.020536 11.025014 19 6 0 -6.234392 0.026064 11.231076 20 6 0 -5.348058 0.017728 10.168756 21 1 0 -4.284205 0.024828 10.370929 22 1 0 -5.848625 0.039496 12.244865 23 6 0 -8.574045 -0.000674 12.189817 24 1 0 -8.203272 0.603511 13.020318 25 1 0 -9.557656 0.376948 11.906185 26 1 0 -8.709647 -1.020129 12.565556 27 1 0 -9.149175 0.016029 9.518029 28 1 0 -7.580041 0.000971 7.626245 29 1 0 -5.418450 -0.003615 6.711334 30 1 0 -3.007288 -0.008039 8.577701 31 8 0 -3.432781 -0.016934 5.301575 32 1 0 -1.051679 -0.024913 7.566673 33 1 0 0.623021 -0.026223 6.113606 34 1 0 1.923001 -0.026521 4.362353 35 1 0 2.359195 -0.019530 1.952404 36 1 0 0.571878 1.061793 -0.456885 37 1 0 1.503179 -0.429180 -0.339451 38 1 0 -0.238163 -0.490119 -0.646789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505803 0.000000 3 C 2.528119 1.396864 0.000000 4 C 3.802014 2.418074 1.384328 0.000000 5 C 4.343095 2.837510 2.437633 1.407772 0.000000 6 C 3.812305 2.433002 2.781335 2.403642 1.405211 7 C 2.528541 1.397408 2.392673 2.757602 2.423704 8 H 2.726760 2.147264 3.378268 3.842444 3.398890 9 H 4.675023 3.409543 3.861011 3.383565 2.146349 10 C 5.796664 4.291460 3.729926 2.435659 1.457918 11 C 6.893250 5.398725 5.014197 3.770903 2.612644 12 C 7.300786 5.883398 5.829050 4.768843 3.414000 13 C 8.784897 7.368134 7.270817 6.144948 4.837615 14 C 9.506703 8.168877 8.251957 7.229772 5.862571 15 C 10.963611 9.625504 9.681770 8.620403 7.274063 16 C 11.668945 10.415773 10.623783 9.659348 8.274902 17 C 13.056322 11.796563 11.976438 10.978249 9.606094 18 C 13.792141 12.460202 12.495725 11.396324 10.074647 19 C 13.196644 11.802523 11.700107 10.523866 9.262634 20 C 11.831854 10.428520 10.316625 9.144693 7.879189 21 H 11.522862 10.074510 9.826699 8.586855 7.400959 22 H 13.894427 12.465972 12.260480 11.027640 9.829981 23 C 15.296293 13.966215 13.993249 12.880115 11.568239 24 H 15.772417 14.409134 14.355580 13.194543 11.922394 25 H 15.688069 14.406500 14.522412 13.463814 12.120619 26 H 15.714320 14.379145 14.390779 13.269577 11.969657 27 H 13.649476 12.450234 12.723324 11.788189 10.397693 28 H 11.205832 10.034949 10.380129 9.526648 8.121496 29 H 9.046258 7.797975 8.061399 7.180597 5.776566 30 H 9.368545 7.903920 7.625362 6.390157 5.201732 31 O 6.701113 5.394167 5.628929 4.804685 3.397568 32 H 7.822828 6.318170 5.773584 4.443710 3.483468 33 H 6.205742 4.734852 3.870161 2.485858 2.108723 34 H 4.662538 3.394074 2.135386 1.084661 2.155212 35 H 2.733619 2.151095 1.084610 2.138633 3.413383 36 H 1.095035 2.153838 3.064844 4.298243 4.829436 37 H 1.091508 2.159435 2.686557 4.053297 4.858686 38 H 1.091541 2.158298 3.382521 4.541519 4.852802 6 7 8 9 10 6 C 0.000000 7 C 1.386208 0.000000 8 H 2.133532 1.084877 0.000000 9 H 1.079682 2.147161 2.459885 0.000000 10 C 2.553392 3.800215 4.681344 2.797559 0.000000 11 C 3.275511 4.649268 5.350477 3.051500 1.355698 12 C 3.489763 4.838524 5.269015 2.809279 2.594095 13 C 4.973073 6.312602 6.688263 4.241369 3.814876 14 C 5.735956 6.983502 7.172112 4.839111 5.011436 15 C 7.192778 8.439402 8.604081 6.293798 6.328989 16 C 7.999690 9.146028 9.157552 7.014443 7.473085 17 C 9.376109 10.532658 10.542788 8.398690 8.735888 18 C 10.027414 11.265773 11.389718 9.118798 9.046344 19 C 9.389010 10.694161 10.944015 8.568549 8.117560 20 C 8.021223 9.338032 9.623600 7.223876 6.744990 21 H 7.723592 9.083589 9.485943 7.036459 6.154357 22 H 10.083669 11.421596 11.743419 9.326794 8.595507 23 C 11.533402 12.769319 12.879551 10.622191 10.513392 24 H 11.985756 13.257429 13.429759 11.118451 10.795466 25 H 11.979123 13.163215 13.193306 11.023740 11.144056 26 H 11.953427 13.191740 13.309396 11.051622 10.901435 27 H 10.056707 11.144284 11.061680 9.040755 9.614052 28 H 7.667381 8.710949 8.604996 6.630115 7.495161 29 H 5.391303 6.522686 6.561483 4.392805 5.177333 30 H 5.595377 6.972821 7.465914 5.007197 3.962132 31 O 2.969697 4.174848 4.393172 2.028577 3.096500 32 H 4.317297 5.673057 6.416255 4.137085 2.053769 33 H 3.434007 4.528919 5.502689 3.838522 1.088236 34 H 3.389327 3.842217 4.927067 4.283884 2.608737 35 H 3.865885 3.380898 4.281794 4.945555 4.574280 36 H 4.285852 3.034936 3.129753 5.101089 6.256461 37 H 4.565625 3.396404 3.719282 5.503909 6.269694 38 H 4.067092 2.701535 2.502373 4.761925 6.300195 11 12 13 14 15 11 C 0.000000 12 C 1.474913 0.000000 13 C 2.486126 1.485410 0.000000 14 C 3.737857 2.462610 1.342598 0.000000 15 C 5.004005 3.860116 2.518029 1.457762 0.000000 16 C 6.194292 4.909208 3.740457 2.462008 1.401098 17 C 7.424378 6.211292 4.939953 3.748816 2.431412 18 C 7.696079 6.666728 5.251589 4.291638 2.834768 19 C 6.763181 5.923051 4.444606 3.782019 2.425703 20 C 5.389545 4.546027 3.064332 2.522225 1.404081 21 H 4.820142 4.246857 2.797895 2.765471 2.159451 22 H 7.259497 6.594129 5.111383 4.655141 3.402372 23 C 9.159458 8.164870 6.736651 5.797576 4.340759 24 H 9.443241 8.560245 7.099734 6.292082 4.851433 25 H 9.800902 8.709211 7.336360 6.278326 4.854580 26 H 9.552913 8.588138 7.163911 6.259765 4.828936 27 H 8.330885 7.047841 5.864570 4.602745 3.406800 28 H 6.303391 4.901973 3.994004 2.651984 2.147886 29 H 4.049758 2.600170 2.064059 1.087004 2.167224 30 H 2.620343 2.206636 1.083607 2.120000 2.815222 31 O 2.398267 1.228443 2.365122 2.811215 4.265248 32 H 1.085606 2.147524 2.536361 3.878735 4.926548 33 H 2.038739 3.472908 4.484919 5.768927 6.988076 34 H 3.944565 5.171587 6.421633 7.613396 8.937273 35 H 5.905853 6.827217 8.242813 9.270273 10.687115 36 H 7.332633 7.714208 9.183996 9.880489 11.328241 37 H 7.458014 8.009326 9.491970 10.290292 11.746756 38 H 7.280673 7.505564 8.970655 9.570949 11.015648 16 17 18 19 20 16 C 0.000000 17 C 1.388120 0.000000 18 C 2.421950 1.394464 0.000000 19 C 2.763635 2.393340 1.400241 0.000000 20 C 2.398407 2.771962 2.427360 1.383540 0.000000 21 H 3.387603 3.854691 3.398708 2.131451 1.082916 22 H 3.848388 3.378710 2.150339 1.084788 2.135714 23 C 3.807472 2.528809 1.506190 2.528612 3.806839 24 H 4.533912 3.365296 2.159174 2.722374 4.077597 25 H 4.047209 2.671422 2.158800 3.409248 4.568196 26 H 4.329908 3.101515 2.155213 3.000374 4.257004 27 H 2.141029 1.084508 2.147395 3.380916 3.856416 28 H 1.084271 2.142780 3.399053 3.847884 3.383252 29 H 2.623369 4.010212 4.842778 4.592898 3.458204 30 H 4.189543 5.199124 5.221256 4.178009 2.830427 31 O 5.031130 6.406449 7.091314 6.558190 5.230577 32 H 6.237832 7.349424 7.422724 6.347516 5.023098 33 H 8.217532 9.418262 9.594854 8.556597 7.218030 34 H 10.072966 11.344023 11.638309 10.664201 9.305083 35 H 11.663511 13.007109 13.486503 12.646959 11.265504 36 H 12.009239 13.391719 14.142661 13.564899 12.208192 37 H 12.510271 13.894088 14.579929 13.926749 12.552353 38 H 11.615172 13.000990 13.819336 13.315588 11.972674 21 22 23 24 25 21 H 0.000000 22 H 2.441160 0.000000 23 C 4.659586 2.726272 0.000000 24 H 4.765839 2.542401 1.091898 0.000000 25 H 5.503661 3.739717 1.091117 1.768326 0.000000 26 H 5.049046 3.067750 1.094923 1.760520 1.762304 27 H 4.939175 4.281333 2.733040 3.675036 2.449573 28 H 4.289102 4.932641 4.670572 5.463286 4.729715 29 H 3.831443 5.550395 6.322307 6.922941 6.653144 30 H 2.201650 4.639348 6.635979 6.863606 7.357604 31 O 5.140527 7.351787 8.595391 9.095138 9.016103 32 H 4.279666 6.700770 8.829498 9.015677 9.557431 33 H 6.496789 8.915092 11.023023 11.225092 11.720183 34 H 8.639157 11.069622 13.094191 13.337867 13.743277 35 H 10.724192 13.164595 14.978009 15.311846 15.532105 36 H 11.912111 14.268932 15.643396 16.088762 15.997561 37 H 12.182453 14.581965 16.084671 16.545847 16.521123 38 H 11.748435 14.069560 15.313554 15.856506 15.658285 26 27 28 29 30 26 H 0.000000 27 H 3.248728 0.000000 28 H 5.168699 2.457897 0.000000 29 H 6.792437 4.668643 2.347245 0.000000 30 H 7.031657 6.213499 4.670698 3.049106 0.000000 31 O 9.034220 7.103290 4.754385 2.435258 3.303653 32 H 9.199117 8.329400 6.528685 4.449803 2.201560 33 H 11.389214 10.348318 8.341405 6.071010 4.387624 34 H 13.465994 12.213758 10.047963 7.708122 6.486698 35 H 15.367481 13.772528 11.444707 9.118083 8.526068 36 H 16.126533 13.967512 11.528925 9.402259 9.776437 37 H 16.467854 14.520357 12.088930 9.889571 10.001863 38 H 15.703917 13.527226 11.071920 9.011883 9.643219 31 32 33 34 35 31 O 0.000000 32 H 3.286393 0.000000 33 H 4.136303 2.217212 0.000000 34 H 5.437520 4.372230 2.181017 0.000000 35 H 6.690586 6.569179 4.508874 2.449116 0.000000 36 H 7.096534 8.257987 6.660161 5.122012 3.188798 37 H 7.506984 8.318505 6.525258 4.737651 2.480560 38 H 6.768494 8.266752 6.830796 5.475130 3.704528 36 37 38 36 H 0.000000 37 H 1.761848 0.000000 38 H 1.760869 1.769306 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.347842 -1.480262 0.032294 2 6 0 -6.068312 -0.687079 -0.000955 3 6 0 -6.085150 0.709684 -0.001338 4 6 0 -4.904525 1.432515 -0.002915 5 6 0 -3.649038 0.795673 -0.005774 6 6 0 -3.636566 -0.609474 -0.010511 7 6 0 -4.824480 -1.323918 -0.009198 8 1 0 -4.784237 -2.408021 -0.016806 9 1 0 -2.686773 -1.122845 -0.017985 10 6 0 -2.480191 1.667059 -0.008389 11 6 0 -1.134310 1.504216 -0.010252 12 6 0 -0.269886 0.309169 -0.011873 13 6 0 1.184967 0.608816 -0.004256 14 6 0 2.094736 -0.378548 -0.004443 15 6 0 3.547781 -0.261552 0.001999 16 6 0 4.320932 -1.429991 -0.005944 17 6 0 5.708037 -1.377372 0.000961 18 6 0 6.380552 -0.155865 0.014224 19 6 0 5.610968 1.013857 0.027020 20 6 0 4.228257 0.966484 0.020027 21 1 0 3.669834 1.894226 0.032832 22 1 0 6.109556 1.977105 0.045125 23 6 0 7.885174 -0.090956 -0.008376 24 1 0 8.257810 0.735720 0.599893 25 1 0 8.329832 -1.015280 0.363699 26 1 0 8.254470 0.063977 -1.027430 27 1 0 6.276912 -2.300698 -0.001854 28 1 0 3.820743 -2.391958 -0.014564 29 1 0 1.697866 -1.390489 -0.011232 30 1 0 1.481897 1.650933 0.001172 31 8 0 -0.676634 -0.849960 -0.018854 32 1 0 -0.575341 2.434857 -0.009046 33 1 0 -2.774827 2.714649 -0.006283 34 1 0 -4.946810 2.516349 -0.005145 35 1 0 -7.034022 1.235058 -0.002719 36 1 0 -7.637359 -1.709103 1.063271 37 1 0 -8.172329 -0.928486 -0.422850 38 1 0 -7.240764 -2.431051 -0.493060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6124992 0.0872285 0.0828381 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1270.9307632022 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.17D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.64D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000518 -0.000004 0.000006 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.303541953 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026571 0.000058642 -0.000030110 2 6 0.000026271 -0.000032949 -0.000152976 3 6 0.000157816 -0.000008649 -0.000041513 4 6 0.000087159 0.000036239 -0.000002197 5 6 -0.000039221 -0.000081903 0.000450567 6 6 -0.000655751 0.000035244 -0.000195848 7 6 -0.000000557 0.000032947 -0.000009040 8 1 -0.000037340 -0.000006773 -0.000017942 9 1 0.000024267 -0.000022183 0.000028960 10 6 0.000210009 0.000051133 -0.000055670 11 6 0.000476239 0.000031175 0.000345456 12 6 0.000132378 -0.000013200 0.000098825 13 6 -0.000152695 -0.000011182 -0.000255896 14 6 0.000268746 0.000000070 0.000188317 15 6 0.000210449 -0.000009095 -0.000311403 16 6 -0.000159398 0.000012290 -0.000057196 17 6 -0.000134693 0.000022177 -0.000046361 18 6 -0.000184239 0.000001737 0.000117763 19 6 0.000101311 -0.000021969 0.000122755 20 6 0.000007742 0.000011347 0.000135470 21 1 0.000063398 -0.000006663 0.000025729 22 1 0.000024470 -0.000007404 0.000036603 23 6 -0.000016689 -0.000105526 0.000010890 24 1 0.000000634 0.000042350 0.000015822 25 1 0.000004039 0.000011224 -0.000002914 26 1 0.000038456 0.000056645 -0.000000874 27 1 -0.000021362 -0.000008411 -0.000026600 28 1 -0.000020163 -0.000004583 -0.000022761 29 1 -0.000067606 -0.000002476 -0.000062512 30 1 0.000017086 0.000010164 0.000063286 31 8 -0.000212388 0.000016801 -0.000421568 32 1 -0.000152142 -0.000010340 -0.000057118 33 1 -0.000032826 -0.000030127 0.000118870 34 1 0.000013944 0.000007940 0.000016492 35 1 0.000024429 -0.000004922 -0.000018242 36 1 -0.000017727 -0.000031643 0.000017434 37 1 -0.000001658 -0.000005625 0.000005624 38 1 -0.000008956 -0.000012502 -0.000010122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655751 RMS 0.000131294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000932572 RMS 0.000143298 Search for a local minimum. Step number 14 out of a maximum of 196 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 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -3.60D-06 DEPred=-3.29D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 7.3693D-01 3.7701D-01 Trust test= 1.10D+00 RLast= 1.26D-01 DXMaxT set to 4.38D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00014 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.00269 0.01122 0.01135 0.01291 0.01295 Eigenvalues --- 0.01762 0.01762 0.01764 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01768 0.01768 0.01777 Eigenvalues --- 0.01779 0.01806 0.01824 0.03189 0.03295 Eigenvalues --- 0.04956 0.06770 0.06820 0.06907 0.06950 Eigenvalues --- 0.14080 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16012 0.16054 Eigenvalues --- 0.16130 0.16171 0.16776 0.21195 0.22010 Eigenvalues --- 0.22069 0.22125 0.22335 0.22970 0.23024 Eigenvalues --- 0.23390 0.24121 0.24675 0.24858 0.24995 Eigenvalues --- 0.25402 0.25705 0.25971 0.28149 0.28520 Eigenvalues --- 0.28683 0.29609 0.30888 0.33552 0.34660 Eigenvalues --- 0.34742 0.34772 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34820 0.34852 0.34871 Eigenvalues --- 0.35097 0.36117 0.38169 0.38196 0.38872 Eigenvalues --- 0.40470 0.41282 0.41435 0.41789 0.41790 Eigenvalues --- 0.41818 0.42089 0.42484 0.57666 0.61273 Eigenvalues --- 0.67221 0.79626 1.39988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.84793176D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.88095 -2.00000 1.11905 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01874983 RMS(Int)= 0.00059945 Iteration 2 RMS(Cart)= 0.00062063 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84556 0.00002 -0.00001 0.00014 0.00013 2.84568 R2 2.06932 -0.00004 0.00001 -0.00009 -0.00008 2.06923 R3 2.06265 -0.00000 -0.00004 -0.00012 -0.00016 2.06249 R4 2.06271 0.00002 0.00003 0.00009 0.00012 2.06283 R5 2.63969 0.00018 -0.00008 -0.00026 -0.00034 2.63935 R6 2.64072 0.00018 0.00001 0.00004 0.00005 2.64077 R7 2.61600 0.00017 0.00001 0.00010 0.00011 2.61611 R8 2.04962 0.00003 -0.00002 -0.00003 -0.00005 2.04957 R9 2.66030 0.00018 -0.00011 -0.00027 -0.00038 2.65992 R10 2.04971 0.00002 -0.00003 -0.00006 -0.00008 2.04963 R11 2.65546 0.00055 -0.00017 0.00016 -0.00000 2.65546 R12 2.75507 -0.00008 -0.00007 -0.00019 -0.00027 2.75480 R13 2.61955 0.00012 -0.00008 -0.00010 -0.00018 2.61938 R14 2.04030 -0.00001 0.00007 -0.00010 -0.00003 2.04027 R15 2.05012 0.00004 -0.00002 -0.00003 -0.00005 2.05007 R16 2.56190 -0.00024 -0.00003 -0.00002 -0.00004 2.56185 R17 2.05647 0.00002 0.00001 0.00000 0.00001 2.05648 R18 2.78718 0.00014 -0.00019 0.00007 -0.00011 2.78707 R19 2.05150 -0.00010 0.00005 -0.00000 0.00005 2.05155 R20 2.80702 -0.00005 -0.00007 0.00001 -0.00006 2.80695 R21 2.32142 0.00047 -0.00012 -0.00009 -0.00021 2.32121 R22 2.53714 -0.00011 0.00009 0.00013 0.00022 2.53736 R23 2.04772 0.00006 -0.00007 -0.00011 -0.00018 2.04754 R24 2.75477 0.00005 0.00005 -0.00009 -0.00004 2.75473 R25 2.05414 0.00009 -0.00005 -0.00008 -0.00013 2.05401 R26 2.64769 0.00029 -0.00024 -0.00046 -0.00070 2.64699 R27 2.65333 0.00027 0.00013 0.00040 0.00052 2.65385 R28 2.62317 0.00016 0.00015 0.00049 0.00064 2.62381 R29 2.04897 0.00003 -0.00002 -0.00005 -0.00007 2.04891 R30 2.63515 0.00018 -0.00026 -0.00064 -0.00090 2.63425 R31 2.04942 0.00003 -0.00004 -0.00009 -0.00012 2.04930 R32 2.64607 0.00020 0.00013 0.00043 0.00055 2.64663 R33 2.84629 0.00000 -0.00002 0.00008 0.00006 2.84635 R34 2.61451 0.00014 -0.00022 -0.00052 -0.00074 2.61377 R35 2.04995 0.00004 0.00001 0.00006 0.00008 2.05003 R36 2.04641 0.00007 -0.00005 -0.00005 -0.00010 2.04632 R37 2.06339 0.00004 0.00012 0.00038 0.00050 2.06389 R38 2.06191 0.00000 -0.00011 -0.00030 -0.00041 2.06150 R39 2.06910 -0.00006 -0.00000 -0.00019 -0.00020 2.06891 A1 1.93428 -0.00001 0.00004 0.00003 0.00006 1.93434 A2 1.94590 -0.00001 0.00004 -0.00002 0.00002 1.94593 A3 1.94426 0.00000 -0.00002 -0.00018 -0.00020 1.94406 A4 1.87394 0.00001 0.00007 0.00041 0.00048 1.87443 A5 1.87239 0.00000 -0.00012 -0.00018 -0.00030 1.87209 A6 1.88992 -0.00000 -0.00002 -0.00004 -0.00006 1.88986 A7 2.11353 -0.00002 0.00009 0.00021 0.00030 2.11383 A8 2.11346 -0.00003 -0.00010 -0.00028 -0.00039 2.11308 A9 2.05604 0.00004 0.00001 0.00007 0.00009 2.05612 A10 2.10812 -0.00000 0.00005 0.00007 0.00012 2.10823 A11 2.08852 -0.00001 -0.00004 -0.00011 -0.00015 2.08837 A12 2.08655 0.00001 -0.00001 0.00004 0.00003 2.08658 A13 2.12279 0.00001 -0.00010 -0.00013 -0.00023 2.12256 A14 2.08118 -0.00000 0.00002 -0.00003 -0.00001 2.08117 A15 2.07921 -0.00001 0.00008 0.00016 0.00024 2.07945 A16 2.04910 0.00000 0.00006 0.00014 0.00020 2.04930 A17 2.03155 0.00022 0.00020 0.00003 0.00023 2.03177 A18 2.20253 -0.00022 -0.00026 -0.00017 -0.00043 2.20210 A19 2.10338 -0.00011 0.00008 -0.00008 0.00000 2.10338 A20 2.07521 0.00002 -0.00001 0.00009 0.00008 2.07529 A21 2.10459 0.00009 -0.00007 -0.00002 -0.00009 2.10450 A22 2.12692 0.00006 -0.00010 -0.00007 -0.00017 2.12675 A23 2.08112 -0.00002 0.00004 0.00002 0.00006 2.08119 A24 2.07514 -0.00004 0.00006 0.00004 0.00011 2.07525 A25 2.38056 -0.00093 0.00008 -0.00032 -0.00024 2.38033 A26 1.93724 0.00059 -0.00001 0.00048 0.00047 1.93771 A27 1.96538 0.00034 -0.00007 -0.00016 -0.00023 1.96515 A28 2.31742 -0.00088 0.00009 -0.00024 -0.00015 2.31727 A29 1.99127 0.00057 -0.00015 0.00039 0.00024 1.99151 A30 1.97449 0.00031 0.00006 -0.00015 -0.00009 1.97440 A31 1.99388 0.00007 -0.00008 -0.00016 -0.00024 1.99364 A32 2.17789 -0.00005 -0.00007 0.00022 0.00015 2.17803 A33 2.11142 -0.00001 0.00015 -0.00006 0.00009 2.11151 A34 2.11218 0.00006 -0.00009 0.00007 -0.00003 2.11216 A35 2.05151 -0.00001 -0.00006 -0.00022 -0.00028 2.05123 A36 2.11949 -0.00005 0.00015 0.00016 0.00031 2.11980 A37 2.23496 0.00016 0.00012 0.00045 0.00057 2.23553 A38 2.02331 -0.00005 -0.00010 0.00009 -0.00001 2.02330 A39 2.02491 -0.00011 -0.00002 -0.00054 -0.00056 2.02435 A40 2.07496 0.00001 -0.00003 -0.00014 -0.00017 2.07479 A41 2.15715 0.00009 0.00003 0.00021 0.00024 2.15739 A42 2.05107 -0.00010 0.00000 -0.00008 -0.00008 2.05100 A43 2.11738 0.00005 -0.00000 0.00005 0.00005 2.11743 A44 2.07757 -0.00001 0.00002 0.00010 0.00012 2.07769 A45 2.08823 -0.00004 -0.00002 -0.00015 -0.00017 2.08806 A46 2.11201 0.00000 0.00001 -0.00002 -0.00001 2.11200 A47 2.08504 -0.00003 0.00004 0.00003 0.00007 2.08511 A48 2.08614 0.00002 -0.00004 -0.00001 -0.00006 2.08608 A49 2.05645 -0.00001 -0.00000 -0.00000 -0.00001 2.05644 A50 2.11692 0.00006 0.00035 0.00105 0.00140 2.11832 A51 2.10967 -0.00005 -0.00034 -0.00102 -0.00137 2.10831 A52 2.11838 0.00001 0.00000 0.00003 0.00004 2.11842 A53 2.08211 0.00000 -0.00002 -0.00001 -0.00003 2.08207 A54 2.08269 -0.00002 0.00002 -0.00002 -0.00000 2.08269 A55 2.11106 0.00005 -0.00001 0.00001 0.00000 2.11107 A56 2.09385 -0.00001 0.00000 0.00005 0.00006 2.09391 A57 2.07826 -0.00004 0.00000 -0.00006 -0.00006 2.07820 A58 1.94463 -0.00001 -0.00006 -0.00038 -0.00044 1.94419 A59 1.94494 -0.00001 0.00004 -0.00005 -0.00002 1.94492 A60 1.93584 0.00000 0.00007 0.00022 0.00029 1.93613 A61 1.88844 -0.00001 -0.00004 -0.00027 -0.00031 1.88813 A62 1.87155 0.00000 -0.00030 -0.00062 -0.00093 1.87062 A63 1.87527 0.00002 0.00029 0.00113 0.00142 1.87669 D1 -1.59880 -0.00001 -0.00582 -0.01693 -0.02275 -1.62156 D2 1.52336 -0.00001 -0.00583 -0.01699 -0.02282 1.50054 D3 0.48757 0.00000 -0.00568 -0.01641 -0.02209 0.46548 D4 -2.67346 -0.00000 -0.00569 -0.01646 -0.02215 -2.69561 D5 2.60105 -0.00000 -0.00568 -0.01660 -0.02228 2.57876 D6 -0.55998 -0.00001 -0.00570 -0.01665 -0.02235 -0.58233 D7 3.11713 -0.00001 -0.00001 0.00009 0.00008 3.11721 D8 -0.02693 -0.00000 0.00004 0.00010 0.00014 -0.02679 D9 -0.00565 0.00000 0.00001 0.00014 0.00015 -0.00550 D10 3.13347 0.00000 0.00005 0.00016 0.00021 3.13368 D11 -3.11681 0.00000 -0.00005 -0.00014 -0.00019 -3.11701 D12 0.02697 0.00001 0.00001 -0.00004 -0.00003 0.02694 D13 0.00597 -0.00001 -0.00007 -0.00019 -0.00026 0.00571 D14 -3.13344 0.00000 0.00000 -0.00009 -0.00009 -3.13353 D15 0.00132 0.00001 0.00007 0.00001 0.00008 0.00141 D16 3.13951 0.00000 0.00006 0.00001 0.00006 3.13958 D17 -3.13780 0.00001 0.00003 -0.00000 0.00002 -3.13777 D18 0.00039 0.00000 0.00002 -0.00001 0.00001 0.00040 D19 0.00283 -0.00001 -0.00009 -0.00012 -0.00021 0.00262 D20 3.14068 -0.00000 0.00012 -0.00006 0.00006 3.14075 D21 -3.13536 -0.00001 -0.00008 -0.00011 -0.00019 -3.13555 D22 0.00249 0.00000 0.00013 -0.00005 0.00008 0.00257 D23 -0.00255 0.00001 0.00004 0.00007 0.00011 -0.00244 D24 3.13609 -0.00000 -0.00013 -0.00014 -0.00027 3.13582 D25 -3.13999 -0.00001 -0.00020 0.00000 -0.00020 -3.14019 D26 -0.00136 -0.00002 -0.00037 -0.00021 -0.00057 -0.00193 D27 3.14032 -0.00001 -0.00137 -0.00185 -0.00322 3.13711 D28 0.00139 -0.00003 -0.00126 -0.00200 -0.00325 -0.00187 D29 -0.00538 0.00000 -0.00114 -0.00178 -0.00292 -0.00830 D30 3.13886 -0.00002 -0.00103 -0.00193 -0.00295 3.13591 D31 -0.00188 0.00000 0.00004 0.00009 0.00013 -0.00176 D32 3.13753 -0.00001 -0.00002 -0.00002 -0.00004 3.13749 D33 -3.14047 0.00001 0.00022 0.00030 0.00051 -3.13996 D34 -0.00105 0.00001 0.00015 0.00020 0.00034 -0.00071 D35 0.00138 -0.00001 0.00015 0.00009 0.00024 0.00162 D36 -3.13860 -0.00003 0.00022 -0.00014 0.00009 -3.13852 D37 3.14029 0.00001 0.00004 0.00024 0.00027 3.14057 D38 0.00031 -0.00001 0.00011 0.00001 0.00012 0.00043 D39 -3.13462 -0.00002 0.00018 -0.00163 -0.00146 -3.13608 D40 0.00701 -0.00002 0.00029 -0.00159 -0.00130 0.00571 D41 0.00538 -0.00001 0.00010 -0.00141 -0.00131 0.00407 D42 -3.13617 -0.00001 0.00022 -0.00137 -0.00115 -3.13732 D43 3.14133 0.00000 0.00027 -0.00005 0.00022 3.14154 D44 -0.00054 0.00001 0.00026 0.00005 0.00030 -0.00024 D45 -0.00030 0.00000 0.00016 -0.00009 0.00006 -0.00024 D46 3.14102 0.00000 0.00015 0.00000 0.00015 3.14117 D47 3.14125 -0.00000 0.00009 0.00024 0.00032 3.14157 D48 0.00081 -0.00000 0.00014 0.00031 0.00045 0.00126 D49 -0.00006 -0.00000 0.00009 0.00013 0.00023 0.00017 D50 -3.14050 -0.00000 0.00015 0.00021 0.00036 -3.14014 D51 -3.13632 -0.00001 0.00054 0.00001 0.00055 -3.13577 D52 0.00884 -0.00001 0.00052 -0.00026 0.00025 0.00910 D53 0.00412 -0.00001 0.00048 -0.00006 0.00042 0.00454 D54 -3.13391 -0.00001 0.00046 -0.00034 0.00012 -3.13378 D55 -3.14050 0.00000 -0.00008 -0.00035 -0.00043 -3.14092 D56 -0.00223 0.00000 -0.00002 -0.00001 -0.00003 -0.00226 D57 -0.00225 0.00000 -0.00006 -0.00009 -0.00015 -0.00240 D58 3.13601 0.00000 -0.00001 0.00025 0.00024 3.13626 D59 3.14018 -0.00000 0.00004 0.00033 0.00037 3.14055 D60 0.00302 -0.00001 0.00012 0.00013 0.00025 0.00327 D61 0.00210 -0.00000 0.00002 0.00006 0.00009 0.00219 D62 -3.13505 -0.00001 0.00010 -0.00014 -0.00004 -3.13509 D63 -0.00156 0.00000 0.00008 0.00023 0.00031 -0.00125 D64 3.13772 0.00000 0.00008 0.00036 0.00043 3.13816 D65 -3.13980 -0.00000 0.00002 -0.00011 -0.00009 -3.13989 D66 -0.00053 0.00000 0.00002 0.00002 0.00004 -0.00049 D67 0.00540 -0.00001 -0.00005 -0.00033 -0.00038 0.00502 D68 -3.11816 -0.00001 -0.00024 -0.00163 -0.00186 -3.12003 D69 -3.13388 -0.00001 -0.00005 -0.00046 -0.00051 -3.13438 D70 0.02575 -0.00001 -0.00023 -0.00175 -0.00199 0.02376 D71 -0.00556 0.00001 0.00001 0.00031 0.00032 -0.00524 D72 3.13351 0.00001 0.00000 0.00038 0.00039 3.13390 D73 3.11808 0.00001 0.00020 0.00162 0.00182 3.11990 D74 -0.02603 0.00001 0.00020 0.00169 0.00189 -0.02414 D75 -2.51289 0.00002 0.01931 0.05654 0.07585 -2.43703 D76 -0.40172 0.00000 0.01925 0.05590 0.07514 -0.32657 D77 1.68674 0.00003 0.01969 0.05743 0.07712 1.76386 D78 0.64728 0.00002 0.01912 0.05520 0.07432 0.72160 D79 2.75845 0.00000 0.01905 0.05456 0.07361 2.83206 D80 -1.43627 0.00003 0.01949 0.05609 0.07558 -1.36069 D81 0.00185 -0.00000 0.00001 -0.00018 -0.00018 0.00167 D82 3.13904 0.00000 -0.00007 0.00002 -0.00006 3.13898 D83 -3.13723 -0.00000 0.00001 -0.00025 -0.00024 -3.13747 D84 -0.00004 0.00000 -0.00007 -0.00005 -0.00012 -0.00016 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.123582 0.001800 NO RMS Displacement 0.018753 0.001200 NO Predicted change in Energy=-4.510901D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542516 0.034661 -0.090975 2 6 0 0.281885 -0.004392 1.391655 3 6 0 1.334620 -0.015174 2.309456 4 6 0 1.087307 -0.022137 3.671553 5 6 0 -0.223904 -0.020356 4.183391 6 6 0 -1.280223 -0.014467 3.256695 7 6 0 -1.021784 -0.007709 1.894904 8 1 0 -1.857088 -0.007158 1.202682 9 1 0 -2.295844 -0.018448 3.622999 10 6 0 -0.353230 -0.029370 5.635392 11 6 0 -1.371776 -0.027051 6.530049 12 6 0 -2.838680 -0.015443 6.377570 13 6 0 -3.584967 -0.009877 7.661847 14 6 0 -4.927489 0.000767 7.681914 15 6 0 -5.809426 0.007414 8.842583 16 6 0 -7.195290 0.011329 8.639099 17 6 0 -8.081670 0.018491 9.707790 18 6 0 -7.620506 0.020548 11.023284 19 6 0 -6.235379 0.021371 11.230455 20 6 0 -5.348471 0.013998 10.169119 21 1 0 -4.284827 0.017391 10.372213 22 1 0 -5.850374 0.030248 12.244627 23 6 0 -8.574560 0.000570 12.188655 24 1 0 -8.238037 0.661451 12.990411 25 1 0 -9.576374 0.311551 11.889121 26 1 0 -8.654466 -1.006124 12.611518 27 1 0 -9.148938 0.024613 9.515649 28 1 0 -7.578367 0.011468 7.624792 29 1 0 -5.417267 0.003688 6.711586 30 1 0 -3.005824 -0.014899 8.577578 31 8 0 -3.431504 -0.010699 5.301773 32 1 0 -1.050956 -0.033906 7.567172 33 1 0 0.623922 -0.038237 6.114314 34 1 0 1.923801 -0.032375 4.361891 35 1 0 2.358469 -0.020408 1.951639 36 1 0 0.547493 1.066154 -0.458401 37 1 0 1.510485 -0.404604 -0.338544 38 1 0 -0.229231 -0.502879 -0.645103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505870 0.000000 3 C 2.528236 1.396684 0.000000 4 C 3.802189 2.418048 1.384385 0.000000 5 C 4.342883 2.837230 2.437347 1.407571 0.000000 6 C 3.812045 2.432829 2.781127 2.403615 1.405208 7 C 2.528348 1.397435 2.392604 2.757709 2.423623 8 H 2.726426 2.147306 3.378167 3.842527 3.398837 9 H 4.674688 3.409366 3.860787 3.383501 2.146387 10 C 5.796355 4.291072 3.729730 2.435540 1.457776 11 C 6.892480 5.397981 5.013794 3.770691 2.612366 12 C 7.299115 5.881955 5.828035 4.768222 3.413429 13 C 8.783186 7.366674 7.269832 6.144325 4.836993 14 C 9.504731 8.167310 8.250913 7.229196 5.862065 15 C 10.961586 9.623957 9.680892 8.620055 7.273713 16 C 11.665693 10.413157 10.621886 9.658108 8.273727 17 C 13.053453 11.794392 11.975099 10.977611 9.605466 18 C 13.789919 12.458598 12.495053 11.396304 10.074498 19 C 13.195258 11.801584 11.700020 10.524287 9.262866 20 C 11.831047 10.428092 10.316921 9.145430 7.879803 21 H 11.523101 10.075007 9.827884 8.588377 7.402299 22 H 13.893744 12.465665 12.261070 11.028678 9.830729 23 C 15.294167 13.964664 13.992522 12.879953 11.567979 24 H 15.767487 14.407066 14.358844 13.201152 11.927060 25 H 15.684110 14.404231 14.523310 13.466768 12.122587 26 H 15.716903 14.378705 14.383891 13.258707 11.961581 27 H 13.645937 12.447511 12.721470 11.787126 10.396693 28 H 11.201890 10.031740 10.377613 9.524869 8.119875 29 H 9.044049 7.796286 8.060217 7.179969 5.776103 30 H 9.366802 7.902318 7.624225 6.389276 5.200767 31 O 6.699002 5.392432 5.627603 4.803894 3.396994 32 H 7.822472 6.317780 5.773639 4.443889 3.483413 33 H 6.206251 4.735150 3.870732 2.486375 2.108931 34 H 4.662667 3.393962 2.135397 1.084617 2.155144 35 H 2.733677 2.150824 1.084586 2.138682 3.413117 36 H 1.094991 2.153909 3.074064 4.304915 4.829264 37 H 1.091425 2.159449 2.682254 4.050463 4.858360 38 H 1.091605 2.158265 3.378299 4.538492 4.852547 6 7 8 9 10 6 C 0.000000 7 C 1.386114 0.000000 8 H 2.133493 1.084852 0.000000 9 H 1.079667 2.147011 2.459790 0.000000 10 C 2.552986 3.799827 4.680918 2.797069 0.000000 11 C 3.274658 4.648380 5.349463 3.050396 1.355675 12 C 3.488359 4.836886 5.267168 2.807551 2.593932 13 C 4.971643 6.310907 6.686283 4.239600 3.814581 14 C 5.734574 6.981696 7.169928 4.837429 5.011288 15 C 7.191405 8.437535 8.601702 6.292058 6.329101 16 C 7.997435 9.143124 9.154072 7.011899 7.472463 17 C 9.374294 10.530141 10.539589 8.396537 8.735875 18 C 10.025982 11.263713 11.386920 9.116894 9.046832 19 C 9.388062 10.692752 10.941959 8.567084 8.118312 20 C 8.020789 9.337201 9.622223 7.222968 6.746035 21 H 7.723941 9.083659 9.485505 7.036280 6.156064 22 H 10.083214 11.420748 11.741902 9.325745 8.596752 23 C 11.532020 12.767372 12.876959 10.620410 10.513630 24 H 11.983875 13.252636 13.420659 11.113970 10.804801 25 H 11.977111 13.159305 13.186694 11.020154 11.148621 26 H 11.953056 13.194714 13.317800 11.054459 10.887190 27 H 10.054487 11.141249 11.057915 9.038256 9.613730 28 H 7.664696 8.707512 8.600981 6.627239 7.494130 29 H 5.389966 6.520800 6.559193 4.391258 5.177235 30 H 5.593701 6.970982 7.463828 5.005191 3.961430 31 O 2.968226 4.172950 4.391052 2.026837 3.096356 32 H 4.316613 5.672403 6.415395 4.135999 2.053927 33 H 3.433995 4.529095 5.502772 3.838239 1.088242 34 H 3.389329 3.842279 4.927105 4.283872 2.608962 35 H 3.865655 3.380754 4.281593 4.945309 4.574213 36 H 4.279045 3.025534 3.113392 5.091046 6.256659 37 H 4.567932 3.399736 3.724768 5.507366 6.269142 38 H 4.070277 2.706467 2.511965 4.766786 6.299539 11 12 13 14 15 11 C 0.000000 12 C 1.474853 0.000000 13 C 2.485855 1.485376 0.000000 14 C 3.737734 2.462661 1.342713 0.000000 15 C 5.004172 3.860330 2.518463 1.457742 0.000000 16 C 6.193778 4.908695 3.740308 2.461552 1.400728 17 C 7.424472 6.211317 4.940347 3.748780 2.431419 18 C 7.696625 6.667069 5.252214 4.291560 2.834720 19 C 6.763934 5.923632 4.445293 3.781950 2.425606 20 C 5.390604 4.547060 3.065440 2.522615 1.404358 21 H 4.821832 4.248481 2.799399 2.766044 2.159692 22 H 7.260683 6.595054 5.112294 4.655205 3.402367 23 C 9.159731 8.165126 6.737072 5.797572 4.340761 24 H 9.452822 8.563930 7.106007 6.290975 4.850813 25 H 9.805596 8.710949 7.339626 6.277683 4.854254 26 H 9.538365 8.582943 7.154828 6.261404 4.829739 27 H 8.330710 7.047588 5.864771 4.602585 3.406707 28 H 6.302516 4.901114 3.993628 2.651515 2.147599 29 H 4.049679 2.600201 2.064098 1.086935 2.166783 30 H 2.619663 2.206348 1.083511 2.120202 2.816188 31 O 2.398209 1.228333 2.365058 2.811258 4.265229 32 H 1.085632 2.147428 2.535893 3.878385 4.926604 33 H 2.038571 3.472670 4.484464 5.768627 6.988098 34 H 3.944840 5.171506 6.421584 7.613397 8.937617 35 H 5.905642 6.826364 8.242028 9.269395 10.686459 36 H 7.329196 7.704967 9.174611 9.867887 11.315461 37 H 7.458388 8.010798 9.493456 10.292696 11.749211 38 H 7.281114 7.507646 8.972704 9.574262 11.018855 16 17 18 19 20 16 C 0.000000 17 C 1.388460 0.000000 18 C 2.421824 1.393988 0.000000 19 C 2.763450 2.393180 1.400534 0.000000 20 C 2.398272 2.771863 2.427300 1.383148 0.000000 21 H 3.387405 3.854539 3.398625 2.131020 1.082864 22 H 3.848245 3.378515 2.150614 1.084828 2.135393 23 C 3.808129 2.529418 1.506223 2.527913 3.806095 24 H 4.521492 3.348649 2.159095 2.741858 4.090046 25 H 4.040091 2.660494 2.158652 3.417644 4.574069 26 H 4.352530 3.132023 2.155369 2.969016 4.235040 27 H 2.141321 1.084443 2.146878 3.380739 3.856253 28 H 1.084235 2.142952 3.398765 3.847664 3.383200 29 H 2.622352 4.009551 4.842033 4.592363 3.458232 30 H 4.190000 5.200261 5.222837 4.179606 2.832284 31 O 5.030340 6.406082 7.091149 6.558355 5.231293 32 H 6.237301 7.349553 7.423386 6.348303 5.024048 33 H 8.216878 9.418260 9.595417 8.557364 7.218978 34 H 10.072450 11.344191 11.639190 10.665472 9.306555 35 H 11.661794 13.005995 13.486154 12.647229 11.266103 36 H 11.992825 13.375780 14.129352 13.554641 12.198917 37 H 12.512458 13.896665 14.582417 13.929165 12.555138 38 H 11.618382 13.004423 13.822306 13.318316 11.975857 21 22 23 24 25 21 H 0.000000 22 H 2.440703 0.000000 23 C 4.658492 2.724922 0.000000 24 H 4.785147 2.579834 1.092165 0.000000 25 H 5.512531 3.753477 1.090899 1.768167 0.000000 26 H 5.015556 3.011911 1.094820 1.760050 1.762963 27 H 4.938960 4.281107 2.734127 3.648188 2.428663 28 H 4.289028 4.932462 4.671334 5.444952 4.718748 29 H 3.831814 5.550029 6.321929 6.914697 6.648294 30 H 2.203999 4.641202 6.637088 6.877979 7.365121 31 O 5.141820 7.352267 8.595365 9.092288 9.014235 32 H 4.281216 6.702023 8.829717 9.030458 9.564587 33 H 6.498356 8.916386 11.023212 11.238532 11.726755 34 H 8.641384 11.071551 13.094842 13.348996 13.748872 35 H 10.725711 13.165609 14.977585 15.316832 15.533970 36 H 11.906025 14.260880 15.629950 16.069221 15.985099 37 H 12.185404 14.584497 16.087356 16.547846 16.521111 38 H 11.751587 14.072192 15.316765 15.856351 15.656919 26 27 28 29 30 26 H 0.000000 27 H 3.300201 0.000000 28 H 5.202011 2.458090 0.000000 29 H 6.805025 4.667823 2.346137 0.000000 30 H 7.011587 6.214450 4.670829 3.049152 0.000000 31 O 9.038948 7.102609 4.753250 2.435372 3.303350 32 H 9.176274 8.329304 6.527823 4.449507 2.200634 33 H 11.368331 10.348035 8.340357 6.070788 4.386715 34 H 13.450065 12.213518 10.046872 7.708025 6.486410 35 H 15.358691 13.770864 11.442307 9.117004 8.525182 36 H 16.118100 13.949454 11.509995 9.387008 9.769526 37 H 16.473985 14.522832 12.091116 9.892664 10.002307 38 H 15.715464 13.530716 11.075446 9.016274 9.643932 31 32 33 34 35 31 O 0.000000 32 H 3.286271 0.000000 33 H 4.136117 2.217213 0.000000 34 H 5.437199 4.372986 2.181904 0.000000 35 H 6.689341 6.569518 4.509637 2.449162 0.000000 36 H 7.083194 8.256814 6.665290 5.131881 3.204457 37 H 7.509434 8.318578 6.523772 4.733231 2.472170 38 H 6.772158 8.266596 6.828870 5.470549 3.697573 36 37 38 36 H 0.000000 37 H 1.762058 0.000000 38 H 1.760689 1.769251 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.346013 -1.482159 0.032316 2 6 0 -6.067176 -0.687743 -0.001190 3 6 0 -6.084843 0.708828 0.000592 4 6 0 -4.904688 1.432535 -0.001337 5 6 0 -3.649081 0.796393 -0.006827 6 6 0 -3.635661 -0.608735 -0.013574 7 6 0 -4.823005 -1.323944 -0.011765 8 1 0 -4.782149 -2.407987 -0.020999 9 1 0 -2.685589 -1.121520 -0.023338 10 6 0 -2.480569 1.667991 -0.009464 11 6 0 -1.134707 1.505172 -0.010276 12 6 0 -0.270478 0.310058 -0.010474 13 6 0 1.184314 0.609862 -0.004020 14 6 0 2.094240 -0.377514 -0.003372 15 6 0 3.547325 -0.261224 0.002517 16 6 0 4.319503 -1.429866 -0.005021 17 6 0 5.706988 -1.378206 0.000884 18 6 0 6.380129 -0.157577 0.013068 19 6 0 5.611197 1.012931 0.025356 20 6 0 4.228840 0.966568 0.019282 21 1 0 3.671181 1.894716 0.031703 22 1 0 6.110512 1.975869 0.042262 23 6 0 7.884759 -0.091666 -0.008186 24 1 0 8.258870 0.687683 0.659257 25 1 0 8.329707 -1.040839 0.293732 26 1 0 8.251977 0.139698 -1.013299 27 1 0 6.275241 -2.301838 -0.001994 28 1 0 3.818812 -2.391538 -0.012897 29 1 0 1.697465 -1.389426 -0.009045 30 1 0 1.480817 1.652007 -0.000051 31 8 0 -0.677175 -0.848982 -0.015634 32 1 0 -0.575517 2.435711 -0.009469 33 1 0 -2.774986 2.715649 -0.008557 34 1 0 -4.947753 2.516297 -0.001789 35 1 0 -7.034085 1.233487 0.001247 36 1 0 -7.621928 -1.732639 1.061945 37 1 0 -8.176366 -0.921762 -0.400903 38 1 0 -7.245259 -2.421943 -0.513811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6116807 0.0872482 0.0828536 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1271.0000513482 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.17D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.60D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000789 -0.000008 -0.000007 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.303549609 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007774 0.000031791 0.000013334 2 6 0.000042117 0.000012342 -0.000255627 3 6 0.000233708 -0.000001320 -0.000048422 4 6 0.000112927 0.000004344 -0.000044991 5 6 -0.000073802 -0.000028527 0.000505382 6 6 -0.000699030 -0.000015273 -0.000310822 7 6 0.000000257 0.000002239 0.000032947 8 1 -0.000060360 -0.000007529 -0.000029979 9 1 0.000039522 0.000025353 0.000033199 10 6 0.000231662 0.000032573 0.000056288 11 6 0.000473940 0.000002678 0.000352046 12 6 0.000171211 -0.000038216 0.000243911 13 6 -0.000319225 0.000022751 -0.000255030 14 6 0.000364056 -0.000014154 0.000210660 15 6 0.000272441 -0.000009298 -0.000318680 16 6 -0.000243959 0.000014389 -0.000052844 17 6 -0.000158675 0.000031679 -0.000127799 18 6 -0.000178988 -0.000036886 0.000237698 19 6 0.000101907 0.000001316 0.000181637 20 6 0.000054018 0.000026994 0.000108412 21 1 0.000112274 -0.000019698 0.000006900 22 1 0.000031208 -0.000020311 0.000040115 23 6 0.000026746 -0.000135819 -0.000011455 24 1 -0.000001859 0.000061265 0.000019336 25 1 -0.000025760 0.000032193 0.000001065 26 1 0.000021320 0.000067139 -0.000013818 27 1 -0.000036152 -0.000018333 -0.000041150 28 1 -0.000025719 -0.000009808 -0.000044785 29 1 -0.000058964 0.000012297 -0.000120137 30 1 0.000013735 0.000014652 0.000145345 31 8 -0.000321552 0.000015884 -0.000525783 32 1 -0.000136977 -0.000017434 -0.000085751 33 1 -0.000011730 0.000000010 0.000077912 34 1 0.000026411 0.000003084 0.000043066 35 1 0.000036297 -0.000004431 -0.000014165 36 1 -0.000014943 -0.000017903 0.000014139 37 1 0.000009702 -0.000007371 -0.000000833 38 1 -0.000015540 -0.000012658 -0.000021321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699030 RMS 0.000156101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718205 RMS 0.000133660 Search for a local minimum. Step number 15 out of a maximum of 196 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 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.66D-06 DEPred=-4.51D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 7.3693D-01 5.7777D-01 Trust test= 1.70D+00 RLast= 1.93D-01 DXMaxT set to 5.78D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00007 0.00237 0.00237 0.00237 0.00240 Eigenvalues --- 0.00306 0.01122 0.01142 0.01293 0.01302 Eigenvalues --- 0.01762 0.01763 0.01764 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01768 0.01773 0.01777 Eigenvalues --- 0.01792 0.01822 0.01872 0.03189 0.03310 Eigenvalues --- 0.04969 0.06767 0.06833 0.06908 0.06950 Eigenvalues --- 0.14055 0.15992 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16019 0.16034 Eigenvalues --- 0.16127 0.16241 0.16612 0.21072 0.22005 Eigenvalues --- 0.22064 0.22162 0.22290 0.22974 0.23022 Eigenvalues --- 0.23424 0.24130 0.24685 0.24779 0.24973 Eigenvalues --- 0.25061 0.25507 0.26181 0.28058 0.28519 Eigenvalues --- 0.28645 0.29745 0.31057 0.33350 0.34596 Eigenvalues --- 0.34740 0.34764 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34836 0.34852 0.34879 Eigenvalues --- 0.35066 0.36283 0.38160 0.38186 0.38797 Eigenvalues --- 0.40277 0.41274 0.41450 0.41789 0.41807 Eigenvalues --- 0.41823 0.42012 0.42628 0.59553 0.60760 Eigenvalues --- 0.69052 0.87295 1.30108 Eigenvalue 1 is 6.62D-05 Eigenvector: D77 D75 D80 D76 D78 1 -0.40108 -0.39511 -0.39086 -0.39081 -0.38489 D79 D1 D2 D5 D3 1 -0.38059 0.11953 0.11811 0.11702 0.11636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.01410575D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.69561 1.02233 -1.71794 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03424680 RMS(Int)= 0.00204353 Iteration 2 RMS(Cart)= 0.00212025 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84568 -0.00001 0.00015 0.00005 0.00020 2.84588 R2 2.06923 -0.00002 -0.00004 -0.00009 -0.00013 2.06911 R3 2.06249 0.00001 -0.00029 0.00002 -0.00028 2.06222 R4 2.06283 0.00003 0.00019 0.00004 0.00023 2.06306 R5 2.63935 0.00023 -0.00081 0.00024 -0.00057 2.63878 R6 2.64077 0.00025 -0.00013 0.00029 0.00015 2.64092 R7 2.61611 0.00021 -0.00003 0.00028 0.00026 2.61637 R8 2.04957 0.00004 -0.00015 0.00007 -0.00007 2.04950 R9 2.65992 0.00028 -0.00102 0.00042 -0.00060 2.65932 R10 2.04963 0.00005 -0.00021 0.00008 -0.00013 2.04950 R11 2.65546 0.00063 -0.00128 0.00123 -0.00006 2.65540 R12 2.75480 0.00005 -0.00034 0.00006 -0.00027 2.75452 R13 2.61938 0.00014 -0.00058 0.00026 -0.00032 2.61906 R14 2.04027 -0.00003 0.00029 -0.00029 0.00000 2.04028 R15 2.05007 0.00007 -0.00018 0.00012 -0.00006 2.05001 R16 2.56185 -0.00013 -0.00003 -0.00006 -0.00008 2.56177 R17 2.05648 0.00002 -0.00000 0.00002 0.00002 2.05649 R18 2.78707 0.00023 -0.00054 0.00049 -0.00005 2.78702 R19 2.05155 -0.00012 0.00035 -0.00027 0.00009 2.05163 R20 2.80695 -0.00000 0.00058 -0.00044 0.00014 2.80709 R21 2.32121 0.00062 -0.00066 0.00041 -0.00025 2.32096 R22 2.53736 -0.00025 0.00059 -0.00026 0.00033 2.53769 R23 2.04754 0.00013 -0.00053 0.00024 -0.00030 2.04724 R24 2.75473 0.00002 -0.00006 0.00014 0.00009 2.75482 R25 2.05401 0.00013 -0.00045 0.00024 -0.00021 2.05380 R26 2.64699 0.00036 -0.00191 0.00067 -0.00124 2.64575 R27 2.65385 0.00028 0.00055 0.00043 0.00098 2.65483 R28 2.62381 0.00015 0.00097 0.00021 0.00117 2.62498 R29 2.04891 0.00005 -0.00018 0.00008 -0.00010 2.04881 R30 2.63425 0.00030 -0.00202 0.00047 -0.00155 2.63270 R31 2.04930 0.00004 -0.00029 0.00008 -0.00021 2.04909 R32 2.64663 0.00026 0.00074 0.00030 0.00104 2.64766 R33 2.84635 -0.00002 0.00010 0.00001 0.00011 2.84646 R34 2.61377 0.00021 -0.00165 0.00037 -0.00128 2.61249 R35 2.05003 0.00005 0.00005 0.00009 0.00014 2.05017 R36 2.04632 0.00011 -0.00036 0.00019 -0.00016 2.04615 R37 2.06389 0.00005 0.00085 0.00008 0.00093 2.06482 R38 2.06150 0.00003 -0.00079 0.00008 -0.00072 2.06078 R39 2.06891 -0.00007 -0.00015 -0.00021 -0.00036 2.06855 A1 1.93434 -0.00002 0.00018 -0.00008 0.00010 1.93444 A2 1.94593 -0.00000 0.00012 -0.00006 0.00006 1.94598 A3 1.94406 0.00001 -0.00030 -0.00003 -0.00033 1.94373 A4 1.87443 0.00001 0.00072 0.00013 0.00085 1.87528 A5 1.87209 -0.00000 -0.00062 0.00005 -0.00057 1.87152 A6 1.88986 -0.00000 -0.00009 -0.00000 -0.00010 1.88977 A7 2.11383 0.00000 0.00059 -0.00000 0.00058 2.11441 A8 2.11308 -0.00003 -0.00073 0.00002 -0.00071 2.11236 A9 2.05612 0.00003 0.00015 -0.00002 0.00013 2.05626 A10 2.10823 -0.00002 0.00032 -0.00015 0.00017 2.10840 A11 2.08837 0.00001 -0.00027 0.00005 -0.00022 2.08815 A12 2.08658 0.00001 -0.00006 0.00011 0.00005 2.08663 A13 2.12256 0.00006 -0.00073 0.00037 -0.00036 2.12220 A14 2.08117 -0.00002 0.00011 -0.00013 -0.00002 2.08115 A15 2.07945 -0.00005 0.00062 -0.00024 0.00038 2.07983 A16 2.04930 -0.00006 0.00053 -0.00024 0.00029 2.04959 A17 2.03177 0.00011 0.00082 -0.00043 0.00039 2.03216 A18 2.20210 -0.00005 -0.00135 0.00067 -0.00068 2.20142 A19 2.10338 -0.00010 0.00045 -0.00038 0.00006 2.10345 A20 2.07529 0.00001 0.00008 0.00002 0.00011 2.07540 A21 2.10450 0.00010 -0.00053 0.00036 -0.00017 2.10433 A22 2.12675 0.00009 -0.00072 0.00042 -0.00029 2.12646 A23 2.08119 -0.00003 0.00026 -0.00014 0.00011 2.08130 A24 2.07525 -0.00006 0.00046 -0.00028 0.00018 2.07542 A25 2.38033 -0.00072 0.00113 -0.00120 -0.00006 2.38026 A26 1.93771 0.00044 -0.00055 0.00102 0.00048 1.93819 A27 1.96515 0.00028 -0.00059 0.00017 -0.00042 1.96473 A28 2.31727 -0.00068 0.00130 -0.00121 0.00009 2.31737 A29 1.99151 0.00045 -0.00131 0.00137 0.00006 1.99157 A30 1.97440 0.00023 0.00001 -0.00016 -0.00015 1.97425 A31 1.99364 0.00008 0.00016 -0.00040 -0.00024 1.99340 A32 2.17803 -0.00001 -0.00083 0.00093 0.00009 2.17813 A33 2.11151 -0.00007 0.00067 -0.00052 0.00015 2.11166 A34 2.11216 0.00006 -0.00028 0.00026 -0.00002 2.11214 A35 2.05123 0.00004 -0.00047 0.00008 -0.00039 2.05084 A36 2.11980 -0.00010 0.00075 -0.00034 0.00042 2.12021 A37 2.23553 0.00003 0.00046 0.00032 0.00078 2.23631 A38 2.02330 -0.00002 -0.00003 -0.00000 -0.00004 2.02326 A39 2.02435 -0.00001 -0.00042 -0.00032 -0.00074 2.02361 A40 2.07479 0.00008 -0.00036 0.00016 -0.00020 2.07460 A41 2.15739 -0.00001 0.00013 0.00016 0.00029 2.15768 A42 2.05100 -0.00007 0.00023 -0.00032 -0.00009 2.05090 A43 2.11743 0.00003 -0.00011 0.00017 0.00005 2.11749 A44 2.07769 -0.00001 0.00026 -0.00004 0.00022 2.07791 A45 2.08806 -0.00002 -0.00015 -0.00012 -0.00027 2.08779 A46 2.11200 0.00001 -0.00002 0.00001 -0.00000 2.11199 A47 2.08511 -0.00004 0.00027 -0.00016 0.00011 2.08522 A48 2.08608 0.00003 -0.00025 0.00015 -0.00011 2.08597 A49 2.05644 -0.00001 0.00006 -0.00005 0.00001 2.05645 A50 2.11832 0.00003 0.00242 0.00005 0.00247 2.12079 A51 2.10831 -0.00002 -0.00245 0.00001 -0.00244 2.10586 A52 2.11842 -0.00000 0.00002 0.00001 0.00003 2.11845 A53 2.08207 0.00002 -0.00010 0.00005 -0.00005 2.08202 A54 2.08269 -0.00001 0.00008 -0.00006 0.00002 2.08271 A55 2.11107 0.00004 -0.00018 0.00019 0.00000 2.11107 A56 2.09391 -0.00004 0.00012 -0.00008 0.00004 2.09395 A57 2.07820 -0.00001 0.00006 -0.00010 -0.00004 2.07816 A58 1.94419 -0.00001 -0.00062 -0.00020 -0.00082 1.94337 A59 1.94492 0.00001 0.00007 -0.00009 -0.00002 1.94491 A60 1.93613 0.00001 0.00044 0.00014 0.00058 1.93671 A61 1.88813 -0.00002 -0.00035 -0.00027 -0.00062 1.88750 A62 1.87062 0.00001 -0.00188 0.00022 -0.00165 1.86897 A63 1.87669 0.00001 0.00235 0.00021 0.00256 1.87925 D1 -1.62156 -0.00001 -0.04156 0.00001 -0.04155 -1.66311 D2 1.50054 -0.00001 -0.04111 -0.00027 -0.04138 1.45916 D3 0.46548 -0.00000 -0.04045 0.00008 -0.04037 0.42511 D4 -2.69561 -0.00000 -0.04000 -0.00020 -0.04020 -2.73581 D5 2.57876 0.00000 -0.04070 0.00002 -0.04068 2.53808 D6 -0.58233 -0.00000 -0.04025 -0.00027 -0.04052 -0.62284 D7 3.11721 -0.00000 0.00043 -0.00012 0.00030 3.11751 D8 -0.02679 -0.00000 0.00050 -0.00018 0.00032 -0.02647 D9 -0.00550 0.00000 -0.00000 0.00015 0.00015 -0.00535 D10 3.13368 -0.00000 0.00007 0.00009 0.00016 3.13384 D11 -3.11701 0.00000 -0.00051 0.00019 -0.00032 -3.11733 D12 0.02694 0.00000 -0.00047 0.00014 -0.00033 0.02661 D13 0.00571 0.00000 -0.00007 -0.00008 -0.00015 0.00556 D14 -3.13353 -0.00000 -0.00002 -0.00013 -0.00016 -3.13368 D15 0.00141 0.00000 -0.00006 -0.00001 -0.00007 0.00134 D16 3.13958 -0.00000 0.00006 -0.00007 -0.00001 3.13957 D17 -3.13777 0.00000 -0.00013 0.00005 -0.00008 -3.13786 D18 0.00040 0.00000 -0.00001 -0.00002 -0.00003 0.00037 D19 0.00262 -0.00000 0.00018 -0.00019 -0.00002 0.00260 D20 3.14075 -0.00000 0.00028 -0.00027 0.00001 3.14076 D21 -3.13555 -0.00000 0.00006 -0.00013 -0.00007 -3.13563 D22 0.00257 -0.00000 0.00016 -0.00020 -0.00005 0.00252 D23 -0.00244 0.00000 -0.00024 0.00026 0.00001 -0.00243 D24 3.13582 0.00001 -0.00063 0.00053 -0.00010 3.13572 D25 -3.14019 0.00000 -0.00036 0.00034 -0.00002 -3.14020 D26 -0.00193 0.00001 -0.00074 0.00061 -0.00013 -0.00206 D27 3.13711 0.00001 -0.00242 0.00161 -0.00081 3.13629 D28 -0.00187 -0.00000 -0.00141 0.00086 -0.00055 -0.00242 D29 -0.00830 0.00001 -0.00230 0.00152 -0.00078 -0.00908 D30 3.13591 -0.00000 -0.00130 0.00077 -0.00052 3.13539 D31 -0.00176 -0.00000 0.00020 -0.00013 0.00007 -0.00169 D32 3.13749 -0.00000 0.00015 -0.00007 0.00008 3.13757 D33 -3.13996 -0.00001 0.00058 -0.00040 0.00019 -3.13977 D34 -0.00071 -0.00001 0.00054 -0.00035 0.00019 -0.00052 D35 0.00162 -0.00001 0.00098 -0.00046 0.00052 0.00214 D36 -3.13852 -0.00002 0.00135 -0.00094 0.00042 -3.13810 D37 3.14057 0.00000 -0.00004 0.00030 0.00026 3.14083 D38 0.00043 -0.00001 0.00033 -0.00018 0.00016 0.00059 D39 -3.13608 -0.00000 0.00168 -0.00137 0.00032 -3.13576 D40 0.00571 -0.00001 0.00176 -0.00122 0.00054 0.00625 D41 0.00407 0.00001 0.00131 -0.00089 0.00042 0.00450 D42 -3.13732 -0.00000 0.00139 -0.00075 0.00064 -3.13668 D43 3.14154 0.00000 -0.00130 0.00124 -0.00007 3.14147 D44 -0.00024 -0.00000 -0.00105 0.00104 -0.00000 -0.00024 D45 -0.00024 0.00001 -0.00137 0.00109 -0.00028 -0.00052 D46 3.14117 0.00001 -0.00112 0.00090 -0.00022 3.14095 D47 3.14157 -0.00001 0.00084 -0.00036 0.00048 -3.14114 D48 0.00126 -0.00002 0.00112 -0.00055 0.00058 0.00183 D49 0.00017 -0.00001 0.00058 -0.00017 0.00041 0.00058 D50 -3.14014 -0.00001 0.00086 -0.00035 0.00051 -3.13963 D51 -3.13577 -0.00001 0.00388 -0.00282 0.00106 -3.13471 D52 0.00910 -0.00001 0.00338 -0.00291 0.00047 0.00956 D53 0.00454 -0.00000 0.00360 -0.00264 0.00097 0.00550 D54 -3.13378 -0.00001 0.00309 -0.00272 0.00037 -3.13341 D55 -3.14092 0.00000 -0.00096 0.00025 -0.00070 3.14156 D56 -0.00226 0.00001 -0.00035 0.00033 -0.00002 -0.00228 D57 -0.00240 0.00001 -0.00048 0.00034 -0.00014 -0.00255 D58 3.13626 0.00001 0.00013 0.00041 0.00054 3.13679 D59 3.14055 -0.00000 0.00080 -0.00016 0.00064 3.14118 D60 0.00327 -0.00001 0.00092 -0.00060 0.00032 0.00359 D61 0.00219 -0.00000 0.00030 -0.00025 0.00005 0.00224 D62 -3.13509 -0.00001 0.00042 -0.00068 -0.00027 -3.13535 D63 -0.00125 0.00000 0.00050 -0.00003 0.00047 -0.00078 D64 3.13816 0.00000 0.00063 0.00013 0.00076 3.13891 D65 -3.13989 -0.00000 -0.00011 -0.00010 -0.00022 -3.14011 D66 -0.00049 0.00000 0.00002 0.00006 0.00007 -0.00041 D67 0.00502 -0.00001 -0.00031 -0.00036 -0.00067 0.00435 D68 -3.12003 -0.00002 -0.00263 -0.00099 -0.00363 -3.12366 D69 -3.13438 -0.00001 -0.00044 -0.00052 -0.00096 -3.13535 D70 0.02376 -0.00002 -0.00276 -0.00115 -0.00392 0.01984 D71 -0.00524 0.00001 0.00013 0.00045 0.00058 -0.00466 D72 3.13390 0.00001 0.00015 0.00064 0.00079 3.13469 D73 3.11990 0.00002 0.00249 0.00108 0.00356 3.12346 D74 -0.02414 0.00002 0.00252 0.00127 0.00378 -0.02037 D75 -2.43703 0.00003 0.13738 0.00059 0.13797 -2.29907 D76 -0.32657 -0.00000 0.13655 0.00004 0.13659 -0.18998 D77 1.76386 0.00002 0.13986 0.00034 0.14020 1.90407 D78 0.72160 0.00002 0.13496 -0.00006 0.13490 0.85650 D79 2.83206 -0.00001 0.13413 -0.00061 0.13352 2.96558 D80 -1.36069 0.00001 0.13744 -0.00031 0.13713 -1.22356 D81 0.00167 -0.00000 -0.00013 -0.00014 -0.00028 0.00139 D82 3.13898 0.00001 -0.00025 0.00029 0.00003 3.13902 D83 -3.13747 -0.00001 -0.00016 -0.00033 -0.00049 -3.13796 D84 -0.00016 0.00000 -0.00028 0.00010 -0.00018 -0.00034 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.229691 0.001800 NO RMS Displacement 0.034272 0.001200 NO Predicted change in Energy=-4.790543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541035 0.044873 -0.090525 2 6 0 0.281696 0.000325 1.392285 3 6 0 1.334529 -0.019279 2.309371 4 6 0 1.087956 -0.031617 3.671703 5 6 0 -0.222824 -0.026569 4.183745 6 6 0 -1.279559 -0.011696 3.257668 7 6 0 -1.021908 0.000385 1.895937 8 1 0 -1.857451 0.007923 1.204096 9 1 0 -2.295040 -0.013096 3.624382 10 6 0 -0.352420 -0.041869 5.635523 11 6 0 -1.371110 -0.038587 6.529946 12 6 0 -2.837897 -0.019263 6.377363 13 6 0 -3.584039 -0.015332 7.661816 14 6 0 -4.926663 0.001801 7.682080 15 6 0 -5.809373 0.008549 8.842221 16 6 0 -7.194384 0.018669 8.637660 17 6 0 -8.082115 0.025398 9.706040 18 6 0 -7.622424 0.021358 11.021175 19 6 0 -6.236957 0.015687 11.229697 20 6 0 -5.349502 0.008616 10.169698 21 1 0 -4.286143 0.006827 10.373837 22 1 0 -5.852889 0.018988 12.244336 23 6 0 -8.574819 0.005538 12.188041 24 1 0 -8.308400 0.762904 12.929199 25 1 0 -9.600752 0.190004 11.867622 26 1 0 -8.554728 -0.963425 12.696889 27 1 0 -9.149093 0.035717 9.513089 28 1 0 -7.576778 0.023407 7.623164 29 1 0 -5.416431 0.010551 6.711909 30 1 0 -3.004546 -0.026901 8.577079 31 8 0 -3.430595 -0.007486 5.301701 32 1 0 -1.050606 -0.051647 7.567154 33 1 0 0.624376 -0.057801 6.115007 34 1 0 1.924760 -0.048693 4.361422 35 1 0 2.358083 -0.027177 1.950878 36 1 0 0.508508 1.074775 -0.460800 37 1 0 1.523797 -0.360510 -0.336964 38 1 0 -0.211246 -0.521348 -0.643095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505977 0.000000 3 C 2.528488 1.396384 0.000000 4 C 3.802543 2.418020 1.384521 0.000000 5 C 4.342576 2.836813 2.436940 1.407252 0.000000 6 C 3.811582 2.432553 2.780788 2.403529 1.405179 7 C 2.528003 1.397515 2.392512 2.757879 2.423495 8 H 2.725829 2.147422 3.378033 3.842665 3.398750 9 H 4.674100 3.409106 3.860448 3.383378 2.146426 10 C 5.795982 4.290565 3.729556 2.435442 1.457631 11 C 6.891582 5.397114 5.013393 3.770492 2.612157 12 C 7.297593 5.880751 5.827323 4.767921 3.413300 13 C 8.781722 7.365539 7.269180 6.144006 4.836824 14 C 9.503208 8.166304 8.250392 7.229100 5.862188 15 C 10.960061 9.623031 9.680611 8.620268 7.274074 16 C 11.662701 10.410935 10.620312 9.657144 8.272971 17 C 13.051121 11.792899 11.974384 10.977554 9.605566 18 C 13.788128 12.457571 12.494966 11.396854 10.075060 19 C 13.194296 11.801175 11.700463 10.525201 9.263747 20 C 11.830972 10.428491 10.318032 9.146935 7.881351 21 H 11.524147 10.076382 9.829966 8.590752 7.404655 22 H 13.893586 12.465973 12.262298 11.030319 9.832234 23 C 15.292597 13.963747 13.992280 12.880164 11.568302 24 H 15.758847 14.403876 14.365884 13.214538 11.936615 25 H 15.680376 14.402480 14.525300 13.471106 12.125774 26 H 15.724743 14.380726 14.373216 13.240227 11.948722 27 H 13.642875 12.445420 12.720177 11.786581 10.396348 28 H 11.198230 10.028958 10.375433 9.523377 8.118666 29 H 9.042438 7.795329 8.059695 7.179950 5.776378 30 H 9.365023 7.900721 7.623109 6.388373 5.199939 31 O 6.697214 5.391168 5.626773 4.803621 3.397054 32 H 7.821936 6.317178 5.773578 4.443916 3.483290 33 H 6.206941 4.735494 3.871519 2.487031 2.109146 34 H 4.662969 3.393794 2.135451 1.084548 2.155035 35 H 2.733895 2.150387 1.084547 2.138803 3.412737 36 H 1.094924 2.154022 3.090811 4.317110 4.829037 37 H 1.091278 2.159472 2.674949 4.045681 4.857881 38 H 1.091726 2.158218 3.370244 4.532686 4.852146 6 7 8 9 10 6 C 0.000000 7 C 1.385944 0.000000 8 H 2.133425 1.084819 0.000000 9 H 1.079667 2.146757 2.459616 0.000000 10 C 2.552389 3.799277 4.680293 2.796299 0.000000 11 C 3.273669 4.647311 5.348212 3.049033 1.355631 12 C 3.487258 4.835429 5.265425 2.806000 2.593923 13 C 4.970629 6.309526 6.684593 4.238207 3.814437 14 C 5.733844 6.980441 7.168290 4.836381 5.011388 15 C 7.190747 8.436275 8.599921 6.291013 6.329596 16 C 7.995648 9.140603 9.151003 7.009818 7.471879 17 C 9.373240 10.528288 10.537068 8.395135 8.736236 18 C 10.025221 11.262203 11.384645 9.115633 9.047774 19 C 9.387746 10.691868 10.940421 8.566234 8.119475 20 C 8.021284 9.337197 9.621665 7.222975 6.747750 21 H 7.725267 9.084605 9.485921 7.037047 6.158585 22 H 10.083476 11.420511 11.740977 9.325392 8.598563 23 C 11.531378 12.766123 12.875173 10.619427 10.514066 24 H 11.980948 13.244141 13.403835 11.105958 10.823262 25 H 11.975568 13.155494 13.179630 11.016610 11.154572 26 H 11.955449 13.203517 13.337216 11.063327 10.862321 27 H 10.052964 11.138823 11.054781 9.036443 9.613688 28 H 7.662490 8.704480 8.597406 6.624829 7.493086 29 H 5.389432 6.519626 6.557618 4.390497 5.177409 30 H 5.592132 6.969165 7.461764 5.003279 3.960650 31 O 2.967329 4.171457 4.389235 2.025565 3.096414 32 H 4.315749 5.671528 6.414285 4.134677 2.053962 33 H 3.433872 4.529259 5.502802 3.837734 1.088250 34 H 3.389293 3.842380 4.927173 4.283831 2.609392 35 H 3.865279 3.380550 4.281313 4.944933 4.574237 36 H 4.266685 3.008437 3.083474 5.072677 6.257255 37 H 4.571855 3.405394 3.734092 5.513299 6.268358 38 H 4.076394 2.715891 2.530263 4.776178 6.298481 11 12 13 14 15 11 C 0.000000 12 C 1.474828 0.000000 13 C 2.485704 1.485450 0.000000 14 C 3.737780 2.462859 1.342886 0.000000 15 C 5.004699 3.860825 2.519134 1.457789 0.000000 16 C 6.193243 4.908092 3.740056 2.460890 1.400073 17 C 7.424907 6.211595 4.940971 3.748846 2.431425 18 C 7.697640 6.667709 5.253113 4.291511 2.834636 19 C 6.765136 5.924524 4.446202 3.781884 2.425474 20 C 5.392367 4.548708 3.067068 2.523307 1.404876 21 H 4.824415 4.250871 2.801518 2.766920 2.160111 22 H 7.262500 6.596440 5.113546 4.655359 3.402410 23 C 9.160208 8.165591 6.737584 5.797649 4.340762 24 H 9.472002 8.571158 7.118326 6.288695 4.849493 25 H 9.811730 8.713378 7.343828 6.277045 4.853920 26 H 9.512670 8.573799 7.138529 6.264410 4.831168 27 H 8.330767 7.047481 5.865121 4.602462 3.406543 28 H 6.301530 4.900086 3.993114 2.650858 2.147101 29 H 4.049709 2.600317 2.064135 1.086822 2.166249 30 H 2.618970 2.206034 1.083353 2.120467 2.817554 31 O 2.398130 1.228201 2.365111 2.811497 4.265457 32 H 1.085677 2.147338 2.535460 3.878128 4.926994 33 H 2.038261 3.472413 4.483880 5.768302 6.988220 34 H 3.945296 5.171826 6.421883 7.613890 8.938548 35 H 5.905495 6.825836 8.241587 9.269036 10.686403 36 H 7.324143 7.691281 9.160467 9.848799 11.295957 37 H 7.459127 8.013925 9.496821 10.297804 11.754531 38 H 7.282229 7.512536 8.977935 9.582139 11.026832 16 17 18 19 20 16 C 0.000000 17 C 1.389081 0.000000 18 C 2.421646 1.393166 0.000000 19 C 2.763210 2.392955 1.401083 0.000000 20 C 2.398089 2.771720 2.427210 1.382470 0.000000 21 H 3.387081 3.854309 3.398533 2.130317 1.082778 22 H 3.848080 3.378230 2.151136 1.084902 2.134861 23 C 3.809328 2.530510 1.506281 2.526683 3.804785 24 H 4.495801 3.314193 2.158937 2.781639 4.115686 25 H 4.031453 2.646846 2.158401 3.428185 4.581372 26 H 4.392310 3.185328 2.155692 2.912624 4.195835 27 H 2.141857 1.084333 2.145984 3.380485 3.856003 28 H 1.084181 2.143301 3.398318 3.847370 3.383166 29 H 2.621011 4.008854 4.841105 4.591699 3.458437 30 H 4.190524 5.201826 5.225011 4.181707 2.834875 31 O 5.029455 6.405929 7.091167 6.558761 5.232577 32 H 6.236741 7.350026 7.424579 6.349566 5.025671 33 H 8.215999 9.418356 9.596169 8.558233 7.220260 34 H 10.072216 11.344954 11.640702 10.667285 9.308826 35 H 11.660394 13.005500 13.486406 12.648044 11.267526 36 H 11.967952 13.351577 14.108773 13.538488 12.184435 37 H 12.517761 13.902675 14.587889 13.934076 12.560590 38 H 11.627048 13.013612 13.830231 13.325193 11.983281 21 22 23 24 25 21 H 0.000000 22 H 2.440002 0.000000 23 C 4.656616 2.722545 0.000000 24 H 4.824943 2.655557 1.092656 0.000000 25 H 5.523587 3.770628 1.090520 1.767861 0.000000 26 H 4.955682 2.910305 1.094632 1.759220 1.764156 27 H 4.938623 4.280765 2.736069 3.592405 2.402421 28 H 4.288910 4.932245 4.672741 5.407045 4.705279 29 H 3.832399 5.549623 6.321666 6.898131 6.642449 30 H 2.207253 4.643699 6.638376 6.906201 7.374595 31 O 5.143805 7.353122 8.595632 9.086540 9.012279 32 H 4.283642 6.703949 8.830042 9.060385 9.573788 33 H 6.500385 8.917933 11.023200 11.265046 11.734872 34 H 8.644509 11.074147 13.095803 13.370978 13.756360 35 H 10.728147 13.167288 14.977614 15.327153 15.537140 36 H 11.896156 14.247896 15.609076 16.035186 15.967778 37 H 12.190635 14.589332 16.093221 16.550687 16.523031 38 H 11.758254 14.078564 15.325306 15.856241 15.658445 26 27 28 29 30 26 H 0.000000 27 H 3.389416 0.000000 28 H 5.260504 2.458483 0.000000 29 H 6.827703 4.666905 2.344707 0.000000 30 H 6.975274 6.215746 4.670952 3.049173 0.000000 31 O 9.047617 7.102033 4.751946 2.435685 3.303029 32 H 9.135500 8.329452 6.526844 4.449240 2.199645 33 H 11.331253 10.347773 8.339069 6.070611 4.385411 34 H 13.421491 12.213804 10.046063 7.708527 6.486162 35 H 15.344144 13.769752 11.440230 9.116573 8.524337 36 H 16.106560 13.922189 11.481624 9.364039 9.759021 37 H 16.487010 14.528975 12.096756 9.899043 10.003866 38 H 15.740531 13.540439 11.085074 9.026237 9.646689 31 32 33 34 35 31 O 0.000000 32 H 3.286118 0.000000 33 H 4.136035 2.216830 0.000000 34 H 5.437430 4.373732 2.183149 0.000000 35 H 6.688586 6.569803 4.510725 2.449276 0.000000 36 H 7.063584 8.255162 6.673633 5.149930 3.232865 37 H 7.514330 8.318535 6.521389 4.725762 2.457919 38 H 6.780033 8.266398 6.825326 5.461786 3.684339 36 37 38 36 H 0.000000 37 H 1.762438 0.000000 38 H 1.760365 1.769168 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.344418 -1.483947 0.034249 2 6 0 -6.066391 -0.688050 0.000163 3 6 0 -6.084797 0.708212 0.001937 4 6 0 -4.905035 1.432816 -0.000894 5 6 0 -3.649501 0.797244 -0.007242 6 6 0 -3.635201 -0.607847 -0.013876 7 6 0 -4.821901 -1.323791 -0.011161 8 1 0 -4.780495 -2.407781 -0.020256 9 1 0 -2.684867 -1.120133 -0.024380 10 6 0 -2.481063 1.668696 -0.010774 11 6 0 -1.135264 1.505733 -0.011780 12 6 0 -0.271070 0.310623 -0.011885 13 6 0 1.183727 0.610767 -0.005304 14 6 0 2.093969 -0.376554 -0.004484 15 6 0 3.547163 -0.261098 0.002092 16 6 0 4.318086 -1.429775 -0.006690 17 6 0 5.706236 -1.379232 -0.001039 18 6 0 6.379972 -0.159886 0.012671 19 6 0 5.611704 1.011703 0.025943 20 6 0 4.229985 0.966546 0.020024 21 1 0 3.673202 1.895108 0.033180 22 1 0 6.111898 1.974260 0.043299 23 6 0 7.884608 -0.091533 -0.004112 24 1 0 8.260409 0.589506 0.763257 25 1 0 8.330016 -1.072514 0.164778 26 1 0 8.249183 0.277469 -0.968032 27 1 0 6.273781 -2.303163 -0.005607 28 1 0 3.816894 -2.391113 -0.015986 29 1 0 1.697404 -1.388423 -0.010680 30 1 0 1.479545 1.652942 -0.001329 31 8 0 -0.677634 -0.848322 -0.017290 32 1 0 -0.575893 2.436215 -0.011356 33 1 0 -2.774930 2.716518 -0.010290 34 1 0 -4.948877 2.516478 -0.001340 35 1 0 -7.034398 1.232137 0.003318 36 1 0 -7.597336 -1.770773 1.060222 37 1 0 -8.183836 -0.909644 -0.361279 38 1 0 -7.255483 -2.404271 -0.546235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6109469 0.0872591 0.0828615 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1271.0453840276 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.16D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.54D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001421 -0.000012 -0.000006 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.303554066 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019459 0.000009694 0.000081876 2 6 0.000055650 0.000059945 -0.000410983 3 6 0.000339327 -0.000006780 -0.000044504 4 6 0.000146670 -0.000006693 -0.000114015 5 6 -0.000124800 -0.000039625 0.000626310 6 6 -0.000819951 -0.000023517 -0.000478775 7 6 0.000010095 -0.000009295 0.000095696 8 1 -0.000093626 -0.000004011 -0.000047171 9 1 0.000060790 0.000034753 0.000044946 10 6 0.000294951 0.000043739 0.000175375 11 6 0.000451969 -0.000007192 0.000406666 12 6 0.000207049 -0.000066706 0.000412536 13 6 -0.000533362 0.000041957 -0.000312923 14 6 0.000502846 -0.000042697 0.000276214 15 6 0.000461421 -0.000004799 -0.000303242 16 6 -0.000463653 0.000073611 0.000002671 17 6 -0.000189149 0.000062677 -0.000330919 18 6 -0.000033846 -0.000207771 0.000536273 19 6 0.000026455 0.000060198 0.000271248 20 6 0.000140131 0.000097981 -0.000030302 21 1 0.000190964 -0.000048706 -0.000019212 22 1 0.000033202 -0.000074196 0.000036219 23 6 0.000138001 -0.000263295 -0.000010537 24 1 -0.000027028 0.000144216 0.000005869 25 1 -0.000123891 0.000104094 0.000005466 26 1 -0.000020095 0.000139411 -0.000087687 27 1 -0.000070575 -0.000068325 -0.000073184 28 1 -0.000036704 -0.000028773 -0.000076187 29 1 -0.000058755 0.000028852 -0.000208043 30 1 0.000021769 0.000021975 0.000270314 31 8 -0.000441915 0.000030530 -0.000642322 32 1 -0.000133585 -0.000020408 -0.000121195 33 1 0.000017311 0.000006075 0.000025950 34 1 0.000046186 0.000003855 0.000084214 35 1 0.000053265 0.000000387 -0.000006630 36 1 -0.000010720 -0.000006286 0.000011058 37 1 0.000028397 -0.000015205 -0.000013204 38 1 -0.000025336 -0.000019670 -0.000037861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819951 RMS 0.000214068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786657 RMS 0.000156427 Search for a local minimum. Step number 16 out of a maximum of 196 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 DE= -4.46D-06 DEPred=-4.79D-06 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 9.7168D-01 1.0490D+00 Trust test= 9.30D-01 RLast= 3.50D-01 DXMaxT set to 9.72D-01 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00007 0.00237 0.00237 0.00238 0.00240 Eigenvalues --- 0.00279 0.01125 0.01165 0.01298 0.01311 Eigenvalues --- 0.01763 0.01763 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01771 0.01777 0.01783 Eigenvalues --- 0.01808 0.01825 0.01912 0.03188 0.03309 Eigenvalues --- 0.04969 0.06778 0.06855 0.06941 0.06952 Eigenvalues --- 0.14055 0.15979 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16012 0.16020 0.16038 Eigenvalues --- 0.16131 0.16255 0.16615 0.21067 0.22001 Eigenvalues --- 0.22063 0.22162 0.22281 0.22976 0.23022 Eigenvalues --- 0.23421 0.24128 0.24592 0.24951 0.25051 Eigenvalues --- 0.25156 0.25505 0.26193 0.28059 0.28520 Eigenvalues --- 0.28643 0.29744 0.31051 0.33346 0.34573 Eigenvalues --- 0.34740 0.34772 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34818 0.34848 0.34874 0.34942 Eigenvalues --- 0.35081 0.36290 0.38169 0.38185 0.38793 Eigenvalues --- 0.40204 0.41284 0.41669 0.41789 0.41815 Eigenvalues --- 0.41881 0.42010 0.42834 0.59588 0.60749 Eigenvalues --- 0.69103 0.87262 1.30235 Eigenvalue 1 is 7.03D-05 Eigenvector: D77 D75 D76 D80 D78 1 -0.40416 -0.39931 -0.39319 -0.38728 -0.38243 D79 D1 D2 D5 D3 1 -0.37631 0.12028 0.11840 0.11787 0.11699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.92294267D-06. 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 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25590 1.28373 0.85998 -1.39961 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00186345 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84588 -0.00005 -0.00003 0.00003 0.00000 2.84589 R2 2.06911 -0.00001 0.00007 -0.00008 -0.00001 2.06909 R3 2.06222 0.00003 -0.00003 0.00002 -0.00001 2.06221 R4 2.06306 0.00005 -0.00002 0.00004 0.00002 2.06309 R5 2.63878 0.00032 -0.00023 0.00023 -0.00000 2.63878 R6 2.64092 0.00033 -0.00022 0.00027 0.00005 2.64097 R7 2.61637 0.00026 -0.00022 0.00026 0.00004 2.61641 R8 2.04950 0.00005 -0.00006 0.00007 0.00000 2.04950 R9 2.65932 0.00040 -0.00037 0.00039 0.00002 2.65934 R10 2.04950 0.00009 -0.00008 0.00008 0.00001 2.04951 R11 2.65540 0.00079 -0.00100 0.00112 0.00012 2.65552 R12 2.75452 0.00018 -0.00006 0.00008 0.00001 2.75454 R13 2.61906 0.00017 -0.00023 0.00022 -0.00001 2.61905 R14 2.04028 -0.00004 0.00024 -0.00026 -0.00002 2.04026 R15 2.05001 0.00010 -0.00010 0.00012 0.00002 2.05003 R16 2.56177 -0.00003 0.00004 -0.00004 -0.00000 2.56177 R17 2.05649 0.00003 -0.00001 0.00001 0.00000 2.05649 R18 2.78702 0.00030 -0.00040 0.00046 0.00006 2.78708 R19 2.05163 -0.00015 0.00022 -0.00025 -0.00003 2.05160 R20 2.80709 -0.00002 0.00037 -0.00036 0.00001 2.80710 R21 2.32096 0.00078 -0.00034 0.00039 0.00004 2.32101 R22 2.53769 -0.00047 0.00023 -0.00025 -0.00003 2.53766 R23 2.04724 0.00024 -0.00021 0.00023 0.00003 2.04727 R24 2.75482 -0.00007 -0.00011 0.00010 -0.00001 2.75481 R25 2.05380 0.00021 -0.00021 0.00023 0.00002 2.05382 R26 2.64575 0.00053 -0.00061 0.00063 0.00002 2.64577 R27 2.65483 0.00025 -0.00030 0.00037 0.00007 2.65490 R28 2.62498 0.00008 -0.00010 0.00015 0.00005 2.62503 R29 2.04881 0.00008 -0.00007 0.00008 0.00001 2.04881 R30 2.63270 0.00052 -0.00046 0.00046 -0.00001 2.63270 R31 2.04909 0.00008 -0.00008 0.00008 0.00001 2.04910 R32 2.64766 0.00029 -0.00018 0.00026 0.00008 2.64774 R33 2.84646 -0.00005 0.00000 -0.00000 -0.00000 2.84646 R34 2.61249 0.00037 -0.00037 0.00036 -0.00001 2.61248 R35 2.05017 0.00005 -0.00007 0.00008 0.00001 2.05018 R36 2.04615 0.00018 -0.00017 0.00019 0.00002 2.04617 R37 2.06482 0.00010 -0.00001 0.00009 0.00008 2.06490 R38 2.06078 0.00013 -0.00010 0.00010 0.00000 2.06079 R39 2.06855 -0.00016 0.00015 -0.00023 -0.00008 2.06848 A1 1.93444 -0.00002 0.00007 -0.00007 -0.00000 1.93444 A2 1.94598 0.00001 0.00005 -0.00005 0.00000 1.94599 A3 1.94373 0.00002 0.00000 -0.00002 -0.00001 1.94372 A4 1.87528 0.00001 -0.00006 0.00012 0.00006 1.87534 A5 1.87152 -0.00001 -0.00008 0.00004 -0.00003 1.87149 A6 1.88977 -0.00001 -0.00000 -0.00001 -0.00001 1.88975 A7 2.11441 0.00002 0.00004 0.00001 0.00005 2.11446 A8 2.11236 -0.00003 -0.00006 0.00002 -0.00004 2.11232 A9 2.05626 0.00001 0.00002 -0.00003 -0.00001 2.05625 A10 2.10840 -0.00005 0.00013 -0.00015 -0.00002 2.10838 A11 2.08815 0.00004 -0.00005 0.00006 0.00001 2.08816 A12 2.08663 0.00001 -0.00008 0.00010 0.00001 2.08664 A13 2.12220 0.00013 -0.00032 0.00036 0.00004 2.12223 A14 2.08115 -0.00003 0.00011 -0.00012 -0.00002 2.08114 A15 2.07983 -0.00010 0.00022 -0.00024 -0.00002 2.07981 A16 2.04959 -0.00013 0.00021 -0.00023 -0.00003 2.04957 A17 2.03216 -0.00000 0.00037 -0.00041 -0.00004 2.03213 A18 2.20142 0.00013 -0.00058 0.00064 0.00006 2.20148 A19 2.10345 -0.00011 0.00032 -0.00035 -0.00003 2.10342 A20 2.07540 -0.00001 -0.00001 0.00001 -0.00001 2.07539 A21 2.10433 0.00012 -0.00030 0.00034 0.00004 2.10437 A22 2.12646 0.00015 -0.00036 0.00040 0.00004 2.12650 A23 2.08130 -0.00005 0.00012 -0.00013 -0.00001 2.08129 A24 2.07542 -0.00010 0.00024 -0.00027 -0.00003 2.07539 A25 2.38026 -0.00058 0.00098 -0.00107 -0.00010 2.38017 A26 1.93819 0.00031 -0.00081 0.00089 0.00008 1.93826 A27 1.96473 0.00027 -0.00017 0.00019 0.00002 1.96475 A28 2.31737 -0.00057 0.00099 -0.00109 -0.00009 2.31728 A29 1.99157 0.00038 -0.00112 0.00124 0.00012 1.99169 A30 1.97425 0.00019 0.00012 -0.00015 -0.00003 1.97422 A31 1.99340 0.00010 0.00032 -0.00033 -0.00001 1.99339 A32 2.17813 0.00004 -0.00075 0.00080 0.00005 2.17818 A33 2.11166 -0.00014 0.00043 -0.00047 -0.00004 2.11162 A34 2.11214 0.00004 -0.00021 0.00024 0.00003 2.11217 A35 2.05084 0.00011 -0.00009 0.00011 0.00002 2.05086 A36 2.12021 -0.00015 0.00030 -0.00035 -0.00005 2.12016 A37 2.23631 -0.00015 -0.00022 0.00024 0.00002 2.23633 A38 2.02326 0.00003 0.00000 0.00000 0.00000 2.02327 A39 2.02361 0.00012 0.00022 -0.00024 -0.00002 2.02359 A40 2.07460 0.00018 -0.00014 0.00017 0.00003 2.07462 A41 2.15768 -0.00016 -0.00012 0.00011 -0.00001 2.15768 A42 2.05090 -0.00002 0.00026 -0.00028 -0.00002 2.05088 A43 2.11749 0.00001 -0.00013 0.00015 0.00001 2.11750 A44 2.07791 0.00000 0.00005 -0.00004 0.00001 2.07792 A45 2.08779 -0.00001 0.00008 -0.00011 -0.00002 2.08776 A46 2.11199 0.00001 -0.00001 0.00001 0.00000 2.11200 A47 2.08522 -0.00006 0.00013 -0.00016 -0.00002 2.08520 A48 2.08597 0.00006 -0.00013 0.00015 0.00002 2.08599 A49 2.05645 -0.00000 0.00004 -0.00005 -0.00000 2.05645 A50 2.12079 -0.00010 0.00010 -0.00001 0.00008 2.12087 A51 2.10586 0.00010 -0.00014 0.00007 -0.00007 2.10579 A52 2.11845 -0.00002 -0.00001 0.00001 -0.00000 2.11845 A53 2.08202 0.00003 -0.00004 0.00005 0.00000 2.08202 A54 2.08271 -0.00001 0.00005 -0.00005 -0.00000 2.08271 A55 2.11107 0.00003 -0.00015 0.00016 0.00001 2.11108 A56 2.09395 -0.00007 0.00007 -0.00009 -0.00002 2.09393 A57 2.07816 0.00004 0.00008 -0.00007 0.00001 2.07817 A58 1.94337 -0.00005 0.00012 -0.00022 -0.00011 1.94327 A59 1.94491 0.00003 0.00007 -0.00008 -0.00000 1.94490 A60 1.93671 0.00003 -0.00008 0.00018 0.00010 1.93681 A61 1.88750 -0.00008 0.00018 -0.00034 -0.00016 1.88735 A62 1.86897 0.00005 -0.00027 0.00026 -0.00001 1.86896 A63 1.87925 0.00000 -0.00003 0.00021 0.00018 1.87943 D1 -1.66311 -0.00001 -0.00233 -0.00008 -0.00241 -1.66551 D2 1.45916 -0.00000 -0.00208 -0.00025 -0.00233 1.45683 D3 0.42511 -0.00001 -0.00232 -0.00001 -0.00233 0.42278 D4 -2.73581 -0.00000 -0.00207 -0.00018 -0.00226 -2.73807 D5 2.53808 -0.00000 -0.00228 -0.00008 -0.00236 2.53572 D6 -0.62284 0.00001 -0.00204 -0.00024 -0.00228 -0.62512 D7 3.11751 0.00001 0.00012 -0.00004 0.00008 3.11760 D8 -0.02647 0.00001 0.00017 -0.00008 0.00009 -0.02639 D9 -0.00535 0.00000 -0.00012 0.00013 0.00001 -0.00534 D10 3.13384 -0.00000 -0.00007 0.00008 0.00001 3.13385 D11 -3.11733 -0.00001 -0.00017 0.00010 -0.00007 -3.11740 D12 0.02661 -0.00001 -0.00014 0.00005 -0.00009 0.02652 D13 0.00556 0.00000 0.00006 -0.00006 0.00000 0.00557 D14 -3.13368 -0.00000 0.00010 -0.00011 -0.00001 -3.13370 D15 0.00134 -0.00000 0.00000 -0.00001 -0.00001 0.00133 D16 3.13957 0.00000 0.00006 -0.00005 0.00001 3.13958 D17 -3.13786 0.00000 -0.00005 0.00004 -0.00001 -3.13787 D18 0.00037 0.00000 0.00001 -0.00001 0.00001 0.00038 D19 0.00260 -0.00000 0.00016 -0.00017 -0.00001 0.00260 D20 3.14076 -0.00000 0.00022 -0.00023 -0.00002 3.14074 D21 -3.13563 -0.00000 0.00011 -0.00013 -0.00002 -3.13565 D22 0.00252 -0.00000 0.00016 -0.00019 -0.00003 0.00250 D23 -0.00243 0.00000 -0.00021 0.00023 0.00002 -0.00241 D24 3.13572 0.00002 -0.00043 0.00049 0.00006 3.13578 D25 -3.14020 0.00000 -0.00028 0.00030 0.00003 -3.14018 D26 -0.00206 0.00002 -0.00049 0.00056 0.00007 -0.00199 D27 3.13629 0.00001 -0.00128 0.00152 0.00024 3.13653 D28 -0.00242 -0.00000 -0.00065 0.00084 0.00019 -0.00224 D29 -0.00908 0.00002 -0.00122 0.00145 0.00023 -0.00885 D30 3.13539 -0.00000 -0.00059 0.00076 0.00018 3.13556 D31 -0.00169 -0.00000 0.00010 -0.00012 -0.00001 -0.00170 D32 3.13757 -0.00000 0.00007 -0.00007 0.00000 3.13757 D33 -3.13977 -0.00002 0.00032 -0.00038 -0.00006 -3.13983 D34 -0.00052 -0.00001 0.00029 -0.00033 -0.00004 -0.00056 D35 0.00214 -0.00002 0.00040 -0.00045 -0.00004 0.00210 D36 -3.13810 -0.00003 0.00079 -0.00087 -0.00008 -3.13818 D37 3.14083 -0.00000 -0.00023 0.00025 0.00001 3.14084 D38 0.00059 -0.00001 0.00015 -0.00018 -0.00003 0.00056 D39 -3.13576 0.00000 0.00118 -0.00138 -0.00020 -3.13596 D40 0.00625 -0.00002 0.00107 -0.00129 -0.00022 0.00604 D41 0.00450 0.00001 0.00079 -0.00095 -0.00016 0.00434 D42 -3.13668 -0.00001 0.00068 -0.00086 -0.00018 -3.13685 D43 3.14147 -0.00000 -0.00102 0.00095 -0.00007 3.14141 D44 -0.00024 -0.00001 -0.00086 0.00079 -0.00007 -0.00031 D45 -0.00052 0.00001 -0.00091 0.00086 -0.00005 -0.00057 D46 3.14095 0.00001 -0.00076 0.00070 -0.00006 3.14090 D47 -3.14114 -0.00002 0.00032 -0.00033 -0.00000 -3.14114 D48 0.00183 -0.00003 0.00048 -0.00055 -0.00007 0.00176 D49 0.00058 -0.00002 0.00016 -0.00016 0.00000 0.00058 D50 -3.13963 -0.00003 0.00031 -0.00038 -0.00007 -3.13970 D51 -3.13471 -0.00001 0.00236 -0.00255 -0.00019 -3.13490 D52 0.00956 -0.00002 0.00240 -0.00273 -0.00034 0.00923 D53 0.00550 0.00000 0.00220 -0.00232 -0.00012 0.00539 D54 -3.13341 -0.00001 0.00224 -0.00251 -0.00027 -3.13368 D55 3.14156 -0.00000 -0.00025 0.00015 -0.00009 3.14147 D56 -0.00228 0.00001 -0.00027 0.00031 0.00005 -0.00224 D57 -0.00255 0.00001 -0.00028 0.00033 0.00005 -0.00250 D58 3.13679 0.00003 -0.00030 0.00049 0.00019 3.13698 D59 3.14118 0.00001 0.00017 -0.00005 0.00011 3.14130 D60 0.00359 -0.00002 0.00050 -0.00059 -0.00009 0.00350 D61 0.00224 -0.00001 0.00020 -0.00024 -0.00003 0.00220 D62 -3.13535 -0.00004 0.00054 -0.00078 -0.00024 -3.13559 D63 -0.00078 0.00001 0.00005 -0.00002 0.00003 -0.00075 D64 3.13891 0.00001 -0.00006 0.00017 0.00011 3.13902 D65 -3.14011 -0.00001 0.00007 -0.00018 -0.00011 -3.14022 D66 -0.00041 -0.00000 -0.00004 0.00001 -0.00003 -0.00044 D67 0.00435 -0.00002 0.00026 -0.00037 -0.00011 0.00424 D68 -3.12366 -0.00008 0.00061 -0.00145 -0.00085 -3.12450 D69 -3.13535 -0.00003 0.00037 -0.00056 -0.00019 -3.13554 D70 0.01984 -0.00008 0.00072 -0.00164 -0.00093 0.01891 D71 -0.00466 0.00003 -0.00033 0.00046 0.00012 -0.00454 D72 3.13469 0.00004 -0.00048 0.00069 0.00021 3.13490 D73 3.12346 0.00008 -0.00067 0.00153 0.00085 3.12432 D74 -0.02037 0.00009 -0.00081 0.00176 0.00094 -0.01943 D75 -2.29907 0.00008 0.00721 0.00083 0.00804 -2.29103 D76 -0.18998 -0.00002 0.00758 0.00019 0.00776 -0.18222 D77 1.90407 0.00003 0.00753 0.00052 0.00805 1.91212 D78 0.85650 0.00003 0.00756 -0.00028 0.00728 0.86378 D79 2.96558 -0.00008 0.00793 -0.00092 0.00701 2.97259 D80 -1.22356 -0.00003 0.00789 -0.00059 0.00730 -1.21626 D81 0.00139 -0.00001 0.00010 -0.00015 -0.00005 0.00134 D82 3.13902 0.00002 -0.00023 0.00038 0.00015 3.13917 D83 -3.13796 -0.00002 0.00025 -0.00039 -0.00014 -3.13810 D84 -0.00034 0.00001 -0.00009 0.00015 0.00006 -0.00028 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.011838 0.001800 NO RMS Displacement 0.001863 0.001200 NO Predicted change in Energy=-9.418882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540816 0.044867 -0.090504 2 6 0 0.281613 0.000395 1.392333 3 6 0 1.334489 -0.019677 2.309358 4 6 0 1.087958 -0.032042 3.671721 5 6 0 -0.222791 -0.026545 4.183868 6 6 0 -1.279614 -0.011185 3.257804 7 6 0 -1.021983 0.000905 1.896073 8 1 0 -1.857563 0.008825 1.204269 9 1 0 -2.295064 -0.012179 3.624572 10 6 0 -0.352230 -0.041944 5.635666 11 6 0 -1.370909 -0.038588 6.530101 12 6 0 -2.837712 -0.018997 6.377400 13 6 0 -3.583944 -0.015352 7.661807 14 6 0 -4.926551 0.002051 7.682030 15 6 0 -5.809320 0.008580 8.842120 16 6 0 -7.194331 0.019288 8.637524 17 6 0 -8.082120 0.025730 9.705891 18 6 0 -7.622490 0.020839 11.021040 19 6 0 -6.236994 0.014473 11.229619 20 6 0 -5.349504 0.007698 10.169655 21 1 0 -4.286141 0.005209 10.373824 22 1 0 -5.852960 0.016903 12.244280 23 6 0 -8.574852 0.005789 12.187942 24 1 0 -8.312245 0.768137 12.925404 25 1 0 -9.601659 0.183740 11.866638 26 1 0 -8.549904 -0.960512 12.701525 27 1 0 -9.149085 0.036419 9.512874 28 1 0 -7.576706 0.024585 7.623020 29 1 0 -5.416291 0.011307 6.711835 30 1 0 -3.004526 -0.027358 8.577129 31 8 0 -3.430385 -0.006781 5.301703 32 1 0 -1.050525 -0.051857 7.567327 33 1 0 0.624579 -0.058109 6.115115 34 1 0 1.924795 -0.049481 4.361397 35 1 0 2.358024 -0.027922 1.950815 36 1 0 0.506272 1.074553 -0.461178 37 1 0 1.524323 -0.358764 -0.336827 38 1 0 -0.210421 -0.523003 -0.642824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505978 0.000000 3 C 2.528522 1.396383 0.000000 4 C 3.802580 2.418027 1.384544 0.000000 5 C 4.342632 2.836867 2.436997 1.407263 0.000000 6 C 3.811597 2.432600 2.780855 2.403572 1.405241 7 C 2.527997 1.397540 2.392528 2.757873 2.423523 8 H 2.725796 2.147444 3.378052 3.842666 3.398784 9 H 4.674106 3.409152 3.860505 3.383410 2.146470 10 C 5.796041 4.290621 3.729590 2.435431 1.457639 11 C 6.891595 5.397130 5.013403 3.770466 2.612113 12 C 7.297419 5.880601 5.827198 4.767784 3.413130 13 C 8.781549 7.365398 7.269093 6.143919 4.836686 14 C 9.502959 8.166104 8.250254 7.228974 5.862023 15 C 10.959805 9.622830 9.680484 8.620158 7.273916 16 C 11.662403 10.410710 10.620168 9.657026 8.272818 17 C 13.050853 11.792706 11.974276 10.977472 9.605442 18 C 13.787914 12.457418 12.494900 11.396807 10.074955 19 C 13.194121 11.801044 11.700409 10.525157 9.263635 20 C 11.830812 10.428370 10.317983 9.146893 7.881244 21 H 11.524030 10.076288 9.829940 8.590723 7.404551 22 H 13.893454 12.465874 12.262277 11.030300 9.832138 23 C 15.292390 13.963602 13.992216 12.880115 11.568197 24 H 15.757972 14.403318 14.365952 13.214945 11.936718 25 H 15.679998 14.402213 14.525230 13.471123 12.125689 26 H 15.725394 14.381129 14.373014 13.239631 11.948372 27 H 13.642549 12.445182 12.720028 11.786468 10.396201 28 H 11.197903 10.028720 10.375276 9.523255 8.118525 29 H 9.042128 7.795084 8.059516 7.179794 5.776201 30 H 9.364964 7.900683 7.623127 6.388387 5.199885 31 O 6.696940 5.390933 5.626573 4.803427 3.396852 32 H 7.822027 6.317268 5.773696 4.444013 3.483329 33 H 6.207039 4.735580 3.871594 2.487082 2.109206 34 H 4.663016 3.393800 2.135465 1.084552 2.155034 35 H 2.733958 2.150393 1.084549 2.138832 3.412790 36 H 1.094917 2.154016 3.091787 4.317842 4.829119 37 H 1.091274 2.159471 2.674568 4.045444 4.857927 38 H 1.091738 2.158218 3.369787 4.532342 4.852172 6 7 8 9 10 6 C 0.000000 7 C 1.385940 0.000000 8 H 2.133408 1.084827 0.000000 9 H 1.079657 2.146768 2.459617 0.000000 10 C 2.552492 3.799337 4.680372 2.796424 0.000000 11 C 3.273685 4.647314 5.348230 3.049075 1.355630 12 C 3.487064 4.835241 5.265240 2.805811 2.593900 13 C 4.970433 6.309326 6.684367 4.237981 3.814437 14 C 5.733594 6.980182 7.167992 4.836102 5.011382 15 C 7.190495 8.436007 8.599601 6.290725 6.329591 16 C 7.995386 9.140316 9.150654 7.009529 7.471897 17 C 9.373008 10.528029 10.536743 8.394873 8.736275 18 C 10.025016 11.261976 11.384354 9.115388 9.047810 19 C 9.387551 10.691660 10.940159 8.565994 8.119479 20 C 8.021100 9.337003 9.621423 7.222749 6.747759 21 H 7.725103 9.084438 9.485712 7.036838 6.158573 22 H 10.083305 11.420332 11.740745 9.325172 8.598562 23 C 11.531182 12.765908 12.874900 10.619198 10.514091 24 H 11.980307 13.243213 13.402405 11.104991 10.823971 25 H 11.975243 13.155091 13.179063 11.016186 11.154724 26 H 11.955844 13.204230 13.338438 11.064060 10.861491 27 H 10.052699 11.138523 11.054409 9.036153 9.613716 28 H 7.662230 8.704187 8.597046 6.624551 7.493134 29 H 5.389150 6.519326 6.557273 4.390194 5.177421 30 H 5.592031 6.969059 7.461628 5.003138 3.960694 31 O 2.967046 4.171183 4.388960 2.025278 3.096418 32 H 4.315800 5.671571 6.414320 4.134703 2.054027 33 H 3.434003 4.529345 5.502901 3.837868 1.088250 34 H 3.389339 3.842377 4.927179 4.283867 2.609342 35 H 3.865347 3.380574 4.281339 4.944992 4.574255 36 H 4.266033 3.007477 3.081754 5.071669 6.257403 37 H 4.572116 3.405713 3.734602 5.513667 6.268373 38 H 4.076767 2.716453 2.531339 4.776751 6.298489 11 12 13 14 15 11 C 0.000000 12 C 1.474860 0.000000 13 C 2.485723 1.485455 0.000000 14 C 3.737804 2.462874 1.342872 0.000000 15 C 5.004712 3.860836 2.519129 1.457783 0.000000 16 C 6.193288 4.908131 3.740069 2.460913 1.400082 17 C 7.424966 6.211655 4.941007 3.748892 2.431464 18 C 7.697683 6.667764 5.253153 4.291554 2.834684 19 C 6.765136 5.924548 4.446217 3.781905 2.425509 20 C 5.392375 4.548736 3.067089 2.523331 1.404913 21 H 4.824386 4.250875 2.801525 2.766929 2.160140 22 H 7.262486 6.596460 5.113564 4.655382 3.402450 23 C 9.160236 8.165647 6.737619 5.797703 4.340818 24 H 9.472743 8.571257 7.118718 6.288306 4.849203 25 H 9.811895 8.713427 7.343918 6.276989 4.853888 26 H 9.511802 8.573805 7.138126 6.265026 4.831661 27 H 8.330821 7.047531 5.865145 4.602496 3.406570 28 H 6.301617 4.900156 3.993150 2.650908 2.147118 29 H 4.049770 2.600353 2.064136 1.086834 2.166239 30 H 2.618999 2.206061 1.083367 2.120436 2.817513 31 O 2.398211 1.228225 2.365110 2.811502 4.265456 32 H 1.085661 2.147335 2.535443 3.878098 4.926955 33 H 2.038275 3.472432 4.483943 5.768352 6.988280 34 H 3.945259 5.171719 6.421844 7.613817 8.938500 35 H 5.905500 6.825718 8.241516 9.268914 10.686296 36 H 7.323993 7.690529 9.159729 9.847723 11.294881 37 H 7.459195 8.013965 9.496866 10.297865 11.754587 38 H 7.282325 7.512672 8.978044 9.582315 11.026986 16 17 18 19 20 16 C 0.000000 17 C 1.389107 0.000000 18 C 2.421667 1.393163 0.000000 19 C 2.763236 2.392983 1.401123 0.000000 20 C 2.398113 2.771749 2.427241 1.382465 0.000000 21 H 3.387109 3.854350 3.398582 2.130328 1.082789 22 H 3.848112 3.378262 2.151178 1.084907 2.134859 23 C 3.809395 2.530566 1.506280 2.526666 3.804781 24 H 4.494043 3.312007 2.158893 2.783948 4.117069 25 H 4.031060 2.646279 2.158398 3.428617 4.581655 26 H 4.394734 3.188310 2.155731 2.909752 4.194087 27 H 2.141867 1.084336 2.145996 3.380528 3.856035 28 H 1.084185 2.143314 3.398331 3.847401 3.383203 29 H 2.621024 4.008893 4.841142 4.591725 3.458467 30 H 4.190499 5.201815 5.224999 4.181662 2.834834 31 O 5.029480 6.405979 7.091215 6.558788 5.232608 32 H 6.236725 7.350021 7.424564 6.349507 5.025622 33 H 8.216075 9.418455 9.596274 8.558306 7.220338 34 H 10.072162 11.344938 11.640724 10.667304 9.308843 35 H 11.660266 13.005410 13.486365 12.648018 11.267501 36 H 11.966589 13.350273 14.107743 13.537730 12.183714 37 H 12.517860 13.902797 14.587989 13.934131 12.560651 38 H 11.627293 13.013864 13.830411 13.325291 11.983385 21 22 23 24 25 21 H 0.000000 22 H 2.440013 0.000000 23 C 4.656616 2.722497 0.000000 24 H 4.827229 2.660144 1.092697 0.000000 25 H 5.524047 3.771364 1.090521 1.767793 0.000000 26 H 4.952826 2.904810 1.094590 1.759214 1.764238 27 H 4.938668 4.280817 2.736178 3.589021 2.401401 28 H 4.288953 4.932282 4.672811 5.404550 4.704685 29 H 3.832420 5.549654 6.321732 6.896940 6.642216 30 H 2.207195 4.643655 6.638343 6.907401 7.374794 31 O 5.143820 7.353150 8.595696 9.085916 9.012174 32 H 4.283561 6.703880 8.830001 9.061676 9.574000 33 H 6.500444 8.918004 11.023286 11.266301 11.735179 34 H 8.644536 11.074192 13.095818 13.371900 13.756532 35 H 10.728146 13.167297 14.977573 15.327426 15.537129 36 H 11.895713 14.247355 15.607989 16.033113 15.966805 37 H 12.190653 14.589369 16.093355 16.550370 16.522903 38 H 11.758276 14.078608 15.325531 15.855706 15.658272 26 27 28 29 30 26 H 0.000000 27 H 3.394169 0.000000 28 H 5.263910 2.458468 0.000000 29 H 6.829374 4.666926 2.344744 0.000000 30 H 6.973710 6.215729 4.670958 3.049169 0.000000 31 O 9.048560 7.102067 4.751997 2.435698 3.303059 32 H 9.133802 8.329444 6.526867 4.449245 2.199642 33 H 11.329884 10.347860 8.339166 6.070668 4.385529 34 H 13.420397 12.213760 10.046004 7.708424 6.486224 35 H 15.343742 13.769621 11.440085 9.116405 8.524377 36 H 16.106290 13.920681 11.480036 9.362658 9.758633 37 H 16.487898 14.529089 12.096894 9.899127 10.003945 38 H 15.741984 13.540712 11.085405 9.026494 9.646773 31 32 33 34 35 31 O 0.000000 32 H 3.286157 0.000000 33 H 4.136062 2.216964 0.000000 34 H 5.437275 4.373846 2.183155 0.000000 35 H 6.688392 6.569931 4.510781 2.449298 0.000000 36 H 7.062390 8.255259 6.674170 5.151008 3.234523 37 H 7.514389 8.318635 6.521310 4.725393 2.457197 38 H 6.780270 8.266459 6.825181 5.461282 3.683609 36 37 38 36 H 0.000000 37 H 1.762466 0.000000 38 H 1.760349 1.769165 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.344234 -1.484167 0.033672 2 6 0 -6.066282 -0.688134 -0.000067 3 6 0 -6.084771 0.708126 0.001684 4 6 0 -4.905018 1.432791 -0.000928 5 6 0 -3.649422 0.797314 -0.007014 6 6 0 -3.635045 -0.607838 -0.013611 7 6 0 -4.821727 -1.323805 -0.011129 8 1 0 -4.780260 -2.407802 -0.020188 9 1 0 -2.684686 -1.120063 -0.023861 10 6 0 -2.481078 1.668907 -0.010352 11 6 0 -1.135277 1.505967 -0.011320 12 6 0 -0.271152 0.310767 -0.011530 13 6 0 1.183668 0.610825 -0.005124 14 6 0 2.093873 -0.376510 -0.004339 15 6 0 3.547069 -0.261122 0.002070 16 6 0 4.317973 -1.429824 -0.006489 17 6 0 5.706151 -1.379321 -0.001094 18 6 0 6.379930 -0.159998 0.012162 19 6 0 5.611677 1.011652 0.025105 20 6 0 4.229960 0.966533 0.019453 21 1 0 3.673191 1.895122 0.032198 22 1 0 6.111903 1.974209 0.041904 23 6 0 7.884572 -0.091595 -0.003812 24 1 0 8.260153 0.583818 0.768679 25 1 0 8.329897 -1.073767 0.158236 26 1 0 8.249449 0.284452 -0.964843 27 1 0 6.273646 -2.303288 -0.005581 28 1 0 3.816768 -2.391161 -0.015538 29 1 0 1.697279 -1.388383 -0.010357 30 1 0 1.479573 1.652990 -0.001252 31 8 0 -0.677752 -0.848191 -0.016871 32 1 0 -0.575819 2.436379 -0.010802 33 1 0 -2.774987 2.716717 -0.009769 34 1 0 -4.948921 2.516454 -0.001391 35 1 0 -7.034401 1.232003 0.002874 36 1 0 -7.596116 -1.773088 1.059305 37 1 0 -8.184059 -0.909138 -0.359920 38 1 0 -7.255799 -2.403336 -0.548737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6107959 0.0872616 0.0828634 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1271.0449578100 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.16D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.53D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 -0.000000 -0.000001 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) = -810.303555076 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020801 0.000007716 0.000083653 2 6 0.000054547 0.000054650 -0.000398260 3 6 0.000325208 -0.000006560 -0.000040892 4 6 0.000140075 -0.000004755 -0.000113083 5 6 -0.000120950 -0.000041168 0.000598693 6 6 -0.000775586 -0.000020607 -0.000462667 7 6 0.000008784 -0.000007806 0.000095160 8 1 -0.000090117 -0.000003650 -0.000045783 9 1 0.000058073 0.000032096 0.000043210 10 6 0.000280563 0.000044447 0.000171773 11 6 0.000419367 -0.000006771 0.000384774 12 6 0.000197309 -0.000065366 0.000400811 13 6 -0.000513214 0.000039408 -0.000301122 14 6 0.000479902 -0.000036402 0.000261621 15 6 0.000445530 -0.000006582 -0.000283363 16 6 -0.000449279 0.000065406 0.000005054 17 6 -0.000179589 0.000057035 -0.000326071 18 6 -0.000022250 -0.000176211 0.000523922 19 6 0.000017888 0.000054375 0.000259682 20 6 0.000135439 0.000088343 -0.000036353 21 1 0.000183208 -0.000045222 -0.000019101 22 1 0.000032204 -0.000070660 0.000034286 23 6 0.000135814 -0.000258379 -0.000012077 24 1 -0.000025728 0.000137336 0.000002731 25 1 -0.000119116 0.000098124 0.000004510 26 1 -0.000023486 0.000130787 -0.000080615 27 1 -0.000067310 -0.000064757 -0.000069627 28 1 -0.000034283 -0.000026238 -0.000074217 29 1 -0.000054662 0.000027166 -0.000201623 30 1 0.000021308 0.000021765 0.000261245 31 8 -0.000422758 0.000030380 -0.000607659 32 1 -0.000123715 -0.000020006 -0.000115533 33 1 0.000018195 0.000005072 0.000020731 34 1 0.000044900 0.000003578 0.000082089 35 1 0.000051061 0.000000426 -0.000005211 36 1 -0.000009948 -0.000004372 0.000008966 37 1 0.000027815 -0.000014085 -0.000013132 38 1 -0.000024396 -0.000018516 -0.000036522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775586 RMS 0.000204714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748837 RMS 0.000148649 Search for a local minimum. Step number 17 out of a maximum of 196 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= -1.01D-06 DEPred=-9.42D-07 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.6342D+00 5.8639D-02 Trust test= 1.07D+00 RLast= 1.95D-02 DXMaxT set to 9.72D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00005 0.00234 0.00237 0.00237 0.00239 Eigenvalues --- 0.00283 0.01127 0.01209 0.01298 0.01369 Eigenvalues --- 0.01650 0.01763 0.01763 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01767 0.01778 0.01781 Eigenvalues --- 0.01810 0.01826 0.01892 0.03186 0.03277 Eigenvalues --- 0.04969 0.06612 0.06798 0.06904 0.06949 Eigenvalues --- 0.13976 0.15693 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16011 0.16022 0.16058 Eigenvalues --- 0.16128 0.16185 0.16675 0.20816 0.21555 Eigenvalues --- 0.22016 0.22125 0.22305 0.22931 0.23003 Eigenvalues --- 0.23241 0.23760 0.24146 0.24795 0.24964 Eigenvalues --- 0.25279 0.25486 0.25873 0.28093 0.28521 Eigenvalues --- 0.28633 0.29469 0.31105 0.33323 0.34530 Eigenvalues --- 0.34710 0.34746 0.34776 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34815 0.34832 0.34850 0.34887 Eigenvalues --- 0.34977 0.36071 0.38167 0.38194 0.38583 Eigenvalues --- 0.40087 0.41189 0.41288 0.41738 0.41790 Eigenvalues --- 0.41831 0.41959 0.42429 0.53141 0.60589 Eigenvalues --- 0.66265 0.77645 1.00129 Eigenvalue 1 is 5.34D-05 Eigenvector: D77 D75 D76 D80 D78 1 0.40362 0.40019 0.39142 0.38710 0.38367 D79 D1 D2 D5 D3 1 0.37491 -0.12069 -0.11900 -0.11821 -0.11734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.51381348D-05. 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 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.36022 0.00000 -1.62188 -1.53533 1.79700 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02201906 RMS(Int)= 0.00073065 Iteration 2 RMS(Cart)= 0.00075937 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84589 -0.00005 0.00018 -0.00036 -0.00018 2.84571 R2 2.06909 -0.00001 -0.00019 0.00006 -0.00013 2.06896 R3 2.06221 0.00003 -0.00015 0.00012 -0.00004 2.06217 R4 2.06309 0.00004 0.00020 0.00014 0.00034 2.06342 R5 2.63878 0.00031 -0.00008 0.00037 0.00029 2.63907 R6 2.64097 0.00032 0.00043 0.00045 0.00089 2.64185 R7 2.61641 0.00025 0.00049 0.00024 0.00073 2.61714 R8 2.04950 0.00005 0.00004 0.00005 0.00009 2.04959 R9 2.65934 0.00039 0.00010 0.00063 0.00073 2.66007 R10 2.04951 0.00009 0.00002 0.00023 0.00025 2.04976 R11 2.65552 0.00075 0.00142 0.00085 0.00228 2.65780 R12 2.75454 0.00017 -0.00013 0.00065 0.00053 2.75507 R13 2.61905 0.00016 0.00008 -0.00015 -0.00007 2.61898 R14 2.04026 -0.00004 -0.00034 0.00003 -0.00031 2.03995 R15 2.05003 0.00010 0.00011 0.00025 0.00035 2.05038 R16 2.56177 -0.00002 -0.00011 0.00018 0.00007 2.56184 R17 2.05649 0.00003 0.00003 -0.00003 -0.00000 2.05649 R18 2.78708 0.00029 0.00053 0.00060 0.00113 2.78821 R19 2.05160 -0.00015 -0.00027 -0.00031 -0.00058 2.05102 R20 2.80710 -0.00003 -0.00044 0.00039 -0.00005 2.80705 R21 2.32101 0.00074 0.00031 0.00067 0.00098 2.32199 R22 2.53766 -0.00045 -0.00010 -0.00063 -0.00073 2.53693 R23 2.04727 0.00023 0.00010 0.00059 0.00070 2.04796 R24 2.75481 -0.00007 0.00015 -0.00042 -0.00027 2.75454 R25 2.05382 0.00020 0.00016 0.00047 0.00062 2.05444 R26 2.64577 0.00051 0.00001 0.00088 0.00089 2.64666 R27 2.65490 0.00023 0.00110 -0.00023 0.00087 2.65577 R28 2.62503 0.00007 0.00095 -0.00061 0.00035 2.62538 R29 2.04881 0.00008 0.00003 0.00020 0.00023 2.04904 R30 2.63270 0.00051 -0.00043 0.00118 0.00075 2.63345 R31 2.04910 0.00008 -0.00003 0.00022 0.00019 2.04929 R32 2.64774 0.00027 0.00100 -0.00008 0.00092 2.64866 R33 2.84646 -0.00005 0.00007 -0.00019 -0.00013 2.84633 R34 2.61248 0.00035 -0.00038 0.00080 0.00043 2.61291 R35 2.05018 0.00004 0.00019 -0.00004 0.00015 2.05032 R36 2.04617 0.00018 0.00013 0.00036 0.00049 2.04667 R37 2.06490 0.00009 0.00071 0.00036 0.00107 2.06597 R38 2.06079 0.00013 -0.00033 0.00065 0.00032 2.06111 R39 2.06848 -0.00015 -0.00053 -0.00073 -0.00126 2.06721 A1 1.93444 -0.00002 -0.00003 0.00002 -0.00001 1.93442 A2 1.94599 0.00001 -0.00003 0.00011 0.00008 1.94606 A3 1.94372 0.00002 -0.00024 0.00016 -0.00008 1.94364 A4 1.87534 0.00001 0.00071 -0.00005 0.00066 1.87599 A5 1.87149 -0.00001 -0.00030 -0.00012 -0.00042 1.87107 A6 1.88975 -0.00001 -0.00008 -0.00014 -0.00022 1.88953 A7 2.11446 0.00002 0.00038 0.00037 0.00075 2.11520 A8 2.11232 -0.00003 -0.00044 -0.00007 -0.00051 2.11181 A9 2.05625 0.00000 0.00005 -0.00028 -0.00022 2.05603 A10 2.10838 -0.00005 -0.00008 -0.00038 -0.00045 2.10793 A11 2.08816 0.00004 -0.00008 0.00040 0.00032 2.08848 A12 2.08664 0.00001 0.00016 -0.00003 0.00013 2.08677 A13 2.12223 0.00013 0.00022 0.00079 0.00101 2.12324 A14 2.08114 -0.00003 -0.00017 -0.00011 -0.00028 2.08086 A15 2.07981 -0.00010 -0.00005 -0.00068 -0.00073 2.07908 A16 2.04957 -0.00012 -0.00010 -0.00066 -0.00075 2.04881 A17 2.03213 -0.00001 -0.00027 -0.00063 -0.00090 2.03122 A18 2.20148 0.00013 0.00037 0.00129 0.00166 2.20314 A19 2.10342 -0.00010 -0.00042 -0.00015 -0.00057 2.10285 A20 2.07539 -0.00001 0.00009 -0.00035 -0.00026 2.07513 A21 2.10437 0.00011 0.00034 0.00050 0.00083 2.10521 A22 2.12650 0.00014 0.00033 0.00067 0.00100 2.12750 A23 2.08129 -0.00005 -0.00010 -0.00019 -0.00029 2.08100 A24 2.07539 -0.00009 -0.00023 -0.00047 -0.00070 2.07469 A25 2.38017 -0.00054 -0.00152 -0.00009 -0.00161 2.37856 A26 1.93826 0.00028 0.00154 -0.00067 0.00088 1.93914 A27 1.96475 0.00026 -0.00002 0.00076 0.00073 1.96549 A28 2.31728 -0.00052 -0.00143 -0.00020 -0.00163 2.31565 A29 1.99169 0.00035 0.00172 0.00028 0.00200 1.99369 A30 1.97422 0.00018 -0.00030 -0.00008 -0.00037 1.97385 A31 1.99339 0.00010 -0.00063 0.00069 0.00007 1.99345 A32 2.17818 0.00004 0.00114 -0.00033 0.00080 2.17898 A33 2.11162 -0.00014 -0.00051 -0.00036 -0.00087 2.11075 A34 2.11217 0.00004 0.00029 0.00023 0.00053 2.11269 A35 2.05086 0.00011 -0.00014 0.00084 0.00070 2.05155 A36 2.12016 -0.00014 -0.00015 -0.00107 -0.00122 2.11894 A37 2.23633 -0.00015 0.00087 -0.00122 -0.00035 2.23598 A38 2.02327 0.00003 -0.00001 0.00010 0.00009 2.02336 A39 2.02359 0.00012 -0.00085 0.00111 0.00026 2.02385 A40 2.07462 0.00017 0.00007 0.00067 0.00074 2.07536 A41 2.15768 -0.00016 0.00036 -0.00080 -0.00044 2.15724 A42 2.05088 -0.00001 -0.00043 0.00013 -0.00030 2.05059 A43 2.11750 0.00001 0.00023 -0.00010 0.00013 2.11763 A44 2.07792 0.00000 0.00009 -0.00004 0.00005 2.07797 A45 2.08776 -0.00001 -0.00032 0.00014 -0.00018 2.08758 A46 2.11200 0.00001 0.00001 0.00010 0.00012 2.11211 A47 2.08520 -0.00006 -0.00013 -0.00041 -0.00054 2.08466 A48 2.08599 0.00005 0.00012 0.00030 0.00042 2.08642 A49 2.05645 -0.00000 -0.00006 -0.00005 -0.00012 2.05633 A50 2.12087 -0.00010 0.00159 -0.00121 0.00037 2.12124 A51 2.10579 0.00010 -0.00149 0.00133 -0.00018 2.10561 A52 2.11845 -0.00002 0.00004 -0.00010 -0.00006 2.11839 A53 2.08202 0.00003 0.00002 0.00011 0.00013 2.08215 A54 2.08271 -0.00001 -0.00006 -0.00000 -0.00007 2.08264 A55 2.11108 0.00003 0.00021 0.00003 0.00024 2.11132 A56 2.09393 -0.00007 -0.00008 -0.00043 -0.00051 2.09342 A57 2.07817 0.00004 -0.00013 0.00041 0.00027 2.07844 A58 1.94327 -0.00005 -0.00082 -0.00108 -0.00190 1.94136 A59 1.94490 0.00003 -0.00012 -0.00004 -0.00016 1.94474 A60 1.93681 0.00004 0.00060 0.00158 0.00218 1.93899 A61 1.88735 -0.00007 -0.00084 -0.00197 -0.00281 1.88454 A62 1.86896 0.00005 -0.00073 0.00124 0.00051 1.86947 A63 1.87943 0.00000 0.00193 0.00029 0.00221 1.88164 D1 -1.66551 -0.00001 -0.02692 -0.00155 -0.02846 -1.69398 D2 1.45683 -0.00000 -0.02709 -0.00039 -0.02748 1.42935 D3 0.42278 -0.00001 -0.02606 -0.00153 -0.02759 0.39519 D4 -2.73807 -0.00000 -0.02623 -0.00037 -0.02661 -2.76467 D5 2.53572 0.00000 -0.02636 -0.00152 -0.02787 2.50785 D6 -0.62512 0.00001 -0.02653 -0.00036 -0.02689 -0.65201 D7 3.11760 0.00001 0.00012 0.00111 0.00123 3.11882 D8 -0.02639 0.00001 0.00009 0.00118 0.00127 -0.02512 D9 -0.00534 0.00000 0.00029 -0.00001 0.00028 -0.00507 D10 3.13385 -0.00000 0.00026 0.00006 0.00032 3.13417 D11 -3.11740 -0.00000 -0.00009 -0.00101 -0.00110 -3.11850 D12 0.02652 -0.00001 -0.00009 -0.00125 -0.00134 0.02519 D13 0.00557 0.00000 -0.00025 0.00011 -0.00014 0.00543 D14 -3.13370 -0.00000 -0.00025 -0.00013 -0.00037 -3.13407 D15 0.00133 -0.00000 -0.00000 -0.00002 -0.00003 0.00131 D16 3.13958 0.00000 -0.00004 0.00013 0.00009 3.13966 D17 -3.13787 0.00000 0.00002 -0.00009 -0.00007 -3.13794 D18 0.00038 0.00000 -0.00002 0.00006 0.00004 0.00042 D19 0.00260 -0.00000 -0.00031 -0.00004 -0.00036 0.00224 D20 3.14074 -0.00000 -0.00027 -0.00005 -0.00032 3.14042 D21 -3.13565 -0.00000 -0.00027 -0.00020 -0.00047 -3.13612 D22 0.00250 -0.00000 -0.00023 -0.00020 -0.00043 0.00206 D23 -0.00241 0.00000 0.00035 0.00014 0.00049 -0.00192 D24 3.13578 0.00002 0.00047 0.00078 0.00126 3.13703 D25 -3.14018 0.00000 0.00030 0.00015 0.00045 -3.13972 D26 -0.00199 0.00001 0.00043 0.00079 0.00122 -0.00077 D27 3.13653 0.00001 0.00025 0.00393 0.00418 3.14072 D28 -0.00224 -0.00000 -0.00054 0.00323 0.00270 0.00046 D29 -0.00885 0.00001 0.00030 0.00392 0.00422 -0.00463 D30 3.13556 -0.00000 -0.00049 0.00322 0.00273 3.13830 D31 -0.00170 -0.00000 -0.00007 -0.00018 -0.00025 -0.00195 D32 3.13757 -0.00000 -0.00007 0.00006 -0.00002 3.13755 D33 -3.13983 -0.00002 -0.00020 -0.00083 -0.00103 -3.14086 D34 -0.00056 -0.00001 -0.00020 -0.00059 -0.00079 -0.00135 D35 0.00210 -0.00002 -0.00026 -0.00102 -0.00128 0.00083 D36 -3.13818 -0.00003 -0.00092 -0.00120 -0.00212 -3.14030 D37 3.14084 -0.00000 0.00054 -0.00032 0.00022 3.14107 D38 0.00056 -0.00001 -0.00012 -0.00050 -0.00062 -0.00006 D39 -3.13596 0.00000 -0.00228 -0.00175 -0.00403 -3.13999 D40 0.00604 -0.00001 -0.00201 -0.00251 -0.00451 0.00152 D41 0.00434 0.00001 -0.00163 -0.00157 -0.00320 0.00114 D42 -3.13685 -0.00001 -0.00135 -0.00233 -0.00368 -3.14053 D43 3.14141 -0.00000 0.00128 -0.00137 -0.00009 3.14132 D44 -0.00031 -0.00001 0.00114 -0.00133 -0.00020 -0.00051 D45 -0.00057 0.00001 0.00102 -0.00065 0.00037 -0.00020 D46 3.14090 0.00001 0.00087 -0.00061 0.00026 3.14116 D47 -3.14114 -0.00002 -0.00009 -0.00050 -0.00059 3.14145 D48 0.00176 -0.00003 -0.00028 -0.00131 -0.00160 0.00016 D49 0.00058 -0.00002 0.00006 -0.00055 -0.00048 0.00010 D50 -3.13970 -0.00002 -0.00013 -0.00136 -0.00149 -3.14119 D51 -3.13490 -0.00001 -0.00262 -0.00191 -0.00453 -3.13942 D52 0.00923 -0.00002 -0.00323 -0.00350 -0.00674 0.00249 D53 0.00539 0.00000 -0.00242 -0.00110 -0.00352 0.00187 D54 -3.13368 -0.00001 -0.00304 -0.00269 -0.00573 -3.13940 D55 3.14147 -0.00000 -0.00028 0.00005 -0.00023 3.14124 D56 -0.00224 0.00001 0.00038 0.00096 0.00134 -0.00089 D57 -0.00250 0.00001 0.00030 0.00155 0.00185 -0.00065 D58 3.13698 0.00002 0.00096 0.00246 0.00342 3.14040 D59 3.14130 0.00001 0.00036 0.00027 0.00063 -3.14126 D60 0.00350 -0.00002 -0.00053 -0.00178 -0.00231 0.00119 D61 0.00220 -0.00001 -0.00025 -0.00130 -0.00156 0.00065 D62 -3.13559 -0.00003 -0.00114 -0.00336 -0.00449 -3.14008 D63 -0.00075 0.00001 0.00030 0.00015 0.00044 -0.00031 D64 3.13902 0.00001 0.00072 0.00105 0.00177 3.14079 D65 -3.14022 -0.00001 -0.00037 -0.00077 -0.00114 -3.14136 D66 -0.00044 -0.00000 0.00006 0.00013 0.00019 -0.00026 D67 0.00424 -0.00002 -0.00092 -0.00206 -0.00298 0.00125 D68 -3.12450 -0.00007 -0.00421 -0.00811 -0.01231 -3.13681 D69 -3.13554 -0.00003 -0.00134 -0.00296 -0.00431 -3.13985 D70 0.01891 -0.00008 -0.00463 -0.00901 -0.01364 0.00527 D71 -0.00454 0.00003 0.00097 0.00231 0.00328 -0.00126 D72 3.13490 0.00003 0.00139 0.00345 0.00484 3.13974 D73 3.12432 0.00007 0.00425 0.00828 0.01253 3.13684 D74 -0.01943 0.00008 0.00467 0.00941 0.01408 -0.00534 D75 -2.29103 0.00008 0.09024 0.00456 0.09480 -2.19622 D76 -0.18222 -0.00003 0.08853 0.00127 0.08980 -0.09242 D77 1.91212 0.00002 0.09130 0.00267 0.09397 2.00609 D78 0.86378 0.00003 0.08685 -0.00164 0.08521 0.94899 D79 2.97259 -0.00007 0.08514 -0.00493 0.08021 3.05280 D80 -1.21626 -0.00003 0.08791 -0.00353 0.08438 -1.13188 D81 0.00134 -0.00001 -0.00039 -0.00063 -0.00102 0.00031 D82 3.13917 0.00002 0.00049 0.00140 0.00189 3.14105 D83 -3.13810 -0.00002 -0.00081 -0.00177 -0.00258 -3.14069 D84 -0.00028 0.00001 0.00007 0.00026 0.00033 0.00005 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.131359 0.001800 NO RMS Displacement 0.022023 0.001200 NO Predicted change in Energy=-8.204540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538286 0.040699 -0.090318 2 6 0 0.280749 -0.000423 1.392809 3 6 0 1.334098 -0.025425 2.309405 4 6 0 1.087518 -0.036113 3.672165 5 6 0 -0.223002 -0.023918 4.185845 6 6 0 -1.280923 -0.003122 3.259314 7 6 0 -1.022891 0.007062 1.897681 8 1 0 -1.858869 0.019266 1.206127 9 1 0 -2.295992 0.002262 3.626620 10 6 0 -0.349687 -0.038650 5.638174 11 6 0 -1.368105 -0.033972 6.532955 12 6 0 -2.835265 -0.011642 6.378274 13 6 0 -3.583328 -0.012800 7.661589 14 6 0 -4.925541 0.006468 7.680666 15 6 0 -5.808883 0.008266 8.840156 16 6 0 -7.194314 0.027617 8.635817 17 6 0 -8.082182 0.029801 9.704375 18 6 0 -7.622602 0.012381 11.019858 19 6 0 -6.236708 -0.005829 11.228367 20 6 0 -5.349185 -0.008077 10.168117 21 1 0 -4.285565 -0.021887 10.371881 22 1 0 -5.852546 -0.017860 12.242993 23 6 0 -8.574651 0.008400 12.187019 24 1 0 -8.355654 0.825660 12.879372 25 1 0 -9.609060 0.114228 11.857772 26 1 0 -8.497859 -0.923605 12.754589 27 1 0 -9.149096 0.045768 9.510882 28 1 0 -7.576900 0.041638 7.621346 29 1 0 -5.414589 0.022468 6.709841 30 1 0 -3.005691 -0.029959 8.578390 31 8 0 -3.427548 0.006785 5.301855 32 1 0 -1.049599 -0.049198 7.570410 33 1 0 0.627589 -0.057050 6.116588 34 1 0 1.924594 -0.057401 4.361653 35 1 0 2.357555 -0.038833 1.950657 36 1 0 0.480660 1.067000 -0.467244 37 1 0 1.530075 -0.343222 -0.334849 38 1 0 -0.200843 -0.546781 -0.638804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505883 0.000000 3 C 2.529102 1.396537 0.000000 4 C 3.803134 2.418184 1.384930 0.000000 5 C 4.343881 2.838198 2.438358 1.407651 0.000000 6 C 3.812018 2.433653 2.782294 2.404381 1.406445 7 C 2.527952 1.398008 2.392900 2.757623 2.424145 8 H 2.725359 2.147837 3.378499 3.842604 3.399506 9 H 4.674424 3.410207 3.861784 3.384035 2.147255 10 C 5.797448 4.292089 3.730417 2.435315 1.457918 11 C 6.892579 5.398235 5.014015 3.770174 2.611568 12 C 7.295633 5.879160 5.825759 4.765695 3.410397 13 C 8.779671 7.364024 7.268226 6.142708 4.834533 14 C 9.499619 8.163494 8.248305 7.226809 5.859058 15 C 10.956321 9.620118 9.678535 8.618031 7.270881 16 C 11.659275 10.408579 10.618857 9.655602 8.270677 17 C 13.047934 11.790744 11.973093 10.976124 9.603320 18 C 13.785387 12.455648 12.493834 11.395488 10.072692 19 C 13.191487 11.798960 11.698947 10.523374 9.260783 20 C 11.827941 10.426037 10.316294 9.144907 7.878171 21 H 11.520897 10.073501 9.827724 8.588156 7.400775 22 H 13.890887 12.463712 12.260673 11.028324 9.829010 23 C 15.289855 13.961846 13.991130 12.878752 11.565892 24 H 15.745831 14.394825 14.364534 13.216990 11.934790 25 H 15.675806 14.399198 14.523895 13.470099 12.123351 26 H 15.734466 14.387712 14.372751 13.234709 11.945964 27 H 13.639224 12.442958 12.718636 11.784973 10.394038 28 H 11.194910 10.026918 10.374348 9.522301 8.117067 29 H 9.037655 7.791548 8.056730 7.176929 5.772805 30 H 9.365429 7.901527 7.624563 6.389480 5.199793 31 O 6.693618 5.388149 5.623972 4.800370 3.393454 32 H 7.824079 6.319411 5.775877 4.445645 3.484133 33 H 6.208318 4.736833 3.872312 2.487404 2.110064 34 H 4.663852 3.394039 2.135750 1.084686 2.155041 35 H 2.735260 2.150766 1.084594 2.139296 3.414025 36 H 1.094846 2.153870 3.103470 4.326643 4.830785 37 H 1.091254 2.159428 2.670484 4.043060 4.859209 38 H 1.091916 2.158215 3.364490 4.528257 4.852949 6 7 8 9 10 6 C 0.000000 7 C 1.385905 0.000000 8 H 2.133096 1.085013 0.000000 9 H 1.079494 2.147101 2.459706 0.000000 10 C 2.554885 3.800866 4.682309 2.799308 0.000000 11 C 3.274946 4.648293 5.349652 3.051076 1.355666 12 C 3.484818 4.833297 5.263592 2.804033 2.593564 13 C 4.968016 6.307050 6.681899 4.235379 3.814618 14 C 5.729893 6.976646 7.164097 4.832166 5.011212 15 C 7.186679 8.432301 8.595414 6.286605 6.329117 16 C 7.992241 9.137252 9.146985 7.006158 7.472562 17 C 9.370005 10.525140 10.533278 8.391653 8.736713 18 C 10.022133 11.259233 11.381123 9.112235 9.047675 19 C 9.384328 10.688581 10.936699 8.562468 8.118396 20 C 8.017626 9.333658 9.617709 7.218952 6.746577 21 H 7.721194 9.080636 9.481645 7.032605 6.156249 22 H 10.080002 11.417166 11.737259 9.321554 8.596833 23 C 11.528335 12.763212 12.871745 10.616121 10.513782 24 H 11.970138 13.230158 13.383689 11.091028 10.829473 25 H 11.971011 13.150559 13.173155 11.011147 11.155392 26 H 11.962094 13.214150 13.354107 11.074303 10.854456 27 H 10.049509 11.135418 11.050659 9.032799 9.614291 28 H 7.659546 8.701527 8.593684 6.621735 7.494800 29 H 5.384606 6.514916 6.552405 4.385465 5.177397 30 H 5.591790 6.968841 7.461091 5.002473 3.962235 31 O 2.963118 4.167827 4.385875 2.021596 3.096514 32 H 4.317544 5.673072 6.415895 4.136378 2.055122 33 H 3.436472 4.530715 5.504627 3.840675 1.088249 34 H 3.390198 3.842263 4.927252 4.284528 2.608106 35 H 3.866832 3.381173 4.282048 4.946316 4.574597 36 H 4.258589 2.996165 3.061260 5.059960 6.260037 37 H 4.575521 3.409475 3.740447 5.518278 6.269232 38 H 4.081356 2.723281 2.544254 4.783821 6.299270 11 12 13 14 15 11 C 0.000000 12 C 1.475460 0.000000 13 C 2.486257 1.485429 0.000000 14 C 3.738211 2.462886 1.342486 0.000000 15 C 5.004545 3.860527 2.518444 1.457641 0.000000 16 C 6.194395 4.909110 3.740318 2.461726 1.400553 17 C 7.425685 6.212472 4.941100 3.749710 2.432123 18 C 7.697608 6.668094 5.253031 4.292363 2.835611 19 C 6.763947 5.923956 4.445490 3.782261 2.426269 20 C 5.391110 4.547826 3.066098 2.523312 1.405372 21 H 4.821729 4.248809 2.799804 2.766408 2.160460 22 H 7.260510 6.595375 5.112596 4.655617 3.403217 23 C 9.159942 8.165934 6.737453 5.798554 4.341769 24 H 9.478492 8.569717 7.120630 6.281983 4.844527 25 H 9.812695 8.713498 7.343945 6.276559 4.853718 26 H 9.504397 8.576366 7.135883 6.274647 4.839603 27 H 8.331760 7.048475 5.865244 4.603222 3.407095 28 H 6.303923 4.902160 3.994146 2.652256 2.147672 29 H 4.050741 2.600772 2.064118 1.087164 2.166544 30 H 2.620212 2.206784 1.083735 2.119683 2.815647 31 O 2.399702 1.228745 2.364951 2.811178 4.265013 32 H 1.085354 2.147371 2.535630 3.877909 4.926088 33 H 2.038796 3.473024 4.485622 5.769543 6.989297 34 H 3.944233 5.169634 6.420964 7.612114 8.936889 35 H 5.905762 6.824215 8.240723 9.267067 10.684481 36 H 7.323446 7.682444 9.152043 9.835658 11.283040 37 H 7.460685 8.014496 9.497320 10.297851 11.754343 38 H 7.284202 7.514381 8.979024 9.583445 11.027642 16 17 18 19 20 16 C 0.000000 17 C 1.389291 0.000000 18 C 2.422254 1.393561 0.000000 19 C 2.763955 2.393657 1.401610 0.000000 20 C 2.398692 2.772321 2.427819 1.382690 0.000000 21 H 3.387801 3.855195 3.399539 2.130912 1.083050 22 H 3.848913 3.379072 2.151760 1.084985 2.135083 23 C 3.810084 2.531108 1.506213 2.526894 3.805242 24 H 4.471392 3.284629 2.157911 2.811961 4.133386 25 H 4.027344 2.641137 2.158353 3.432685 4.584368 26 H 4.423612 3.222666 2.156719 2.878276 4.176383 27 H 2.141784 1.084436 2.146696 3.381482 3.856706 28 H 1.084306 2.143469 3.398945 3.848242 3.383967 29 H 2.622372 4.010404 4.842692 4.592794 3.459030 30 H 4.189412 5.200208 5.222875 4.178807 2.831903 31 O 5.030334 6.406897 7.091831 6.558588 5.231961 32 H 6.236868 7.349644 7.423399 6.347332 5.023565 33 H 8.218020 9.420184 9.597527 8.558708 7.220742 34 H 10.071256 11.344067 11.639825 10.665894 9.307273 35 H 11.659073 13.004344 13.485420 12.646673 11.265941 36 H 11.952040 13.336412 14.097113 13.530015 12.175952 37 H 12.518999 13.903979 14.588602 13.933582 12.559811 38 H 11.630011 13.016501 13.831831 13.324941 11.982703 21 22 23 24 25 21 H 0.000000 22 H 2.440596 0.000000 23 C 4.657456 2.722806 0.000000 24 H 4.855046 2.716993 1.093264 0.000000 25 H 5.528652 3.778523 1.090691 1.766587 0.000000 26 H 4.922785 2.842496 1.093923 1.759466 1.765261 27 H 4.939618 4.282023 2.737352 3.547465 2.392519 28 H 4.289798 4.933210 4.673541 5.372894 4.699176 29 H 3.832388 5.550604 6.323423 6.881722 6.641025 30 H 2.203350 4.640479 6.636037 6.917560 7.374254 31 O 5.142196 7.352593 8.596404 9.076098 9.011253 32 H 4.280241 6.700919 8.828522 9.073527 9.574578 33 H 6.499834 8.917765 11.024320 11.278878 11.737952 34 H 8.642349 11.072534 13.094840 13.379643 13.756688 35 H 10.726059 13.165804 14.976597 15.328308 15.536223 36 H 11.890720 14.242070 15.596463 16.008462 15.956699 37 H 12.188478 14.588046 16.094294 16.544170 16.521186 38 H 11.755665 14.077010 15.327447 15.846944 15.656178 26 27 28 29 30 26 H 0.000000 27 H 3.447525 0.000000 28 H 5.303777 2.458081 0.000000 29 H 6.851320 4.668289 2.346657 0.000000 30 H 6.957237 6.214233 4.670868 3.049100 0.000000 31 O 9.061839 7.103066 4.753775 2.435365 3.303785 32 H 9.116846 8.329244 6.528132 4.449590 2.200611 33 H 11.317587 10.349656 8.341923 6.071753 4.388842 34 H 13.409669 12.212773 10.045586 7.706100 6.487630 35 H 15.341049 13.768340 11.439256 9.113715 8.525921 36 H 16.105688 13.904608 11.463024 9.346419 9.756099 37 H 16.499385 14.530465 12.099014 9.898977 10.005855 38 H 15.759614 13.543946 11.089749 9.028276 9.648365 31 32 33 34 35 31 O 0.000000 32 H 3.286961 0.000000 33 H 4.136665 2.219599 0.000000 34 H 5.434476 4.375160 2.182206 0.000000 35 H 6.685808 6.571943 4.510886 2.449632 0.000000 36 H 7.048450 8.257813 6.680713 5.164055 3.254512 37 H 7.514850 8.320715 6.520538 4.721702 2.449677 38 H 6.783030 8.267961 6.823596 5.455414 3.675422 36 37 38 36 H 0.000000 37 H 1.762818 0.000000 38 H 1.760161 1.769152 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.342167 -1.486647 0.022054 2 6 0 -6.065149 -0.689048 -0.005207 3 6 0 -6.084369 0.707356 -0.003469 4 6 0 -4.904332 1.432297 -0.001575 5 6 0 -3.647696 0.797990 -0.002889 6 6 0 -3.632836 -0.608364 -0.009019 7 6 0 -4.819671 -1.324010 -0.011232 8 1 0 -4.777676 -2.408176 -0.019820 9 1 0 -2.682290 -1.119968 -0.014463 10 6 0 -2.480848 1.672056 -0.002170 11 6 0 -1.134950 1.509605 -0.002071 12 6 0 -0.271984 0.312831 -0.003582 13 6 0 1.183218 0.610955 -0.000624 14 6 0 2.092371 -0.376825 -0.001250 15 6 0 3.545489 -0.262104 0.001157 16 6 0 4.316950 -1.431027 -0.002700 17 6 0 5.705314 -1.380305 -0.001063 18 6 0 6.379280 -0.160570 0.004121 19 6 0 5.610619 1.011456 0.009177 20 6 0 4.228676 0.966018 0.007567 21 1 0 3.671359 1.894658 0.012136 22 1 0 6.110652 1.974329 0.015023 23 6 0 7.883917 -0.091820 -0.000189 24 1 0 8.254794 0.517275 0.828472 25 1 0 8.328339 -1.084108 0.086183 26 1 0 8.254699 0.361597 -0.924093 27 1 0 6.272485 -2.304595 -0.003401 28 1 0 3.815984 -2.392660 -0.006533 29 1 0 1.694920 -1.388728 -0.004178 30 1 0 1.481339 1.652877 0.001827 31 8 0 -0.679299 -0.846436 -0.006892 32 1 0 -0.574131 2.438836 -0.000129 33 1 0 -2.775909 2.719539 -0.000206 34 1 0 -4.948608 2.516078 -0.002078 35 1 0 -7.034139 1.231070 -0.005819 36 1 0 -7.583541 -1.800498 1.042801 37 1 0 -8.186103 -0.903301 -0.349852 38 1 0 -7.258774 -2.391800 -0.582947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6085916 0.0872985 0.0828898 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1270.9988732393 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.15D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.50D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000873 -0.000002 -0.000007 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.303563905 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017069 -0.000014785 0.000044178 2 6 0.000017963 -0.000023681 -0.000026458 3 6 -0.000018086 -0.000001581 0.000016614 4 6 -0.000006602 0.000013320 -0.000026140 5 6 -0.000008855 -0.000023077 0.000008497 6 6 0.000085554 0.000015213 -0.000019677 7 6 -0.000014591 0.000009267 0.000023403 8 1 0.000001909 -0.000000074 -0.000004732 9 1 -0.000004469 -0.000011378 0.000002101 10 6 -0.000025495 0.000020934 0.000001156 11 6 -0.000127577 -0.000001466 -0.000045710 12 6 0.000001330 -0.000003808 0.000036349 13 6 0.000032044 -0.000009160 -0.000023747 14 6 -0.000046239 0.000035130 -0.000045399 15 6 0.000036478 -0.000032802 0.000073362 16 6 -0.000048883 -0.000038605 0.000021563 17 6 0.000011121 -0.000011172 -0.000081793 18 6 0.000104688 0.000137354 0.000090955 19 6 -0.000086501 -0.000018213 -0.000007495 20 6 0.000001635 -0.000044089 -0.000067728 21 1 -0.000013083 0.000007514 0.000002815 22 1 0.000008514 0.000023933 -0.000001682 23 6 -0.000017030 -0.000006606 -0.000067453 24 1 0.000009414 -0.000019966 -0.000009313 25 1 0.000014171 -0.000027601 0.000003149 26 1 -0.000012826 -0.000033310 0.000043855 27 1 0.000007712 0.000024168 0.000016821 28 1 0.000014369 0.000008774 -0.000006525 29 1 0.000017252 -0.000002885 -0.000003809 30 1 0.000003756 0.000007739 -0.000002549 31 8 0.000023512 0.000005775 0.000069963 32 1 0.000042674 -0.000003579 0.000014962 33 1 0.000006598 -0.000004069 -0.000025715 34 1 0.000003653 -0.000000159 0.000006384 35 1 -0.000001560 -0.000000973 0.000010527 36 1 0.000001237 0.000012529 -0.000015280 37 1 0.000002765 0.000006768 -0.000004660 38 1 0.000000515 0.000004619 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137354 RMS 0.000034509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120042 RMS 0.000023758 Search for a local minimum. Step number 18 out of a maximum of 196 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 15 16 17 18 DE= -8.83D-06 DEPred=-8.20D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 1.6342D+00 6.8646D-01 Trust test= 1.08D+00 RLast= 2.29D-01 DXMaxT set to 9.72D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00005 0.00232 0.00237 0.00237 0.00239 Eigenvalues --- 0.00283 0.01127 0.01203 0.01298 0.01365 Eigenvalues --- 0.01666 0.01763 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01767 0.01779 0.01780 Eigenvalues --- 0.01811 0.01825 0.01901 0.03185 0.03271 Eigenvalues --- 0.04969 0.06638 0.06797 0.06888 0.06948 Eigenvalues --- 0.13962 0.15692 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16012 0.16023 0.16056 Eigenvalues --- 0.16121 0.16185 0.16719 0.20771 0.21507 Eigenvalues --- 0.22017 0.22124 0.22311 0.22899 0.23001 Eigenvalues --- 0.23189 0.23739 0.24152 0.24790 0.24965 Eigenvalues --- 0.25349 0.25487 0.25848 0.28108 0.28521 Eigenvalues --- 0.28633 0.29462 0.31145 0.33345 0.34544 Eigenvalues --- 0.34695 0.34746 0.34776 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34831 0.34849 0.34897 Eigenvalues --- 0.34988 0.36043 0.38166 0.38196 0.38576 Eigenvalues --- 0.40024 0.41020 0.41290 0.41745 0.41790 Eigenvalues --- 0.41832 0.41980 0.42398 0.53251 0.60632 Eigenvalues --- 0.66165 0.77541 1.01154 Eigenvalue 1 is 4.63D-05 Eigenvector: D77 D75 D76 D80 D78 1 0.40462 0.40126 0.39236 0.38588 0.38252 D79 D1 D2 D5 D3 1 0.37362 -0.12087 -0.11890 -0.11838 -0.11753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.12917700D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56797 -0.56797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01261849 RMS(Int)= 0.00026451 Iteration 2 RMS(Cart)= 0.00027372 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84571 -0.00003 -0.00010 0.00002 -0.00008 2.84562 R2 2.06896 0.00002 -0.00008 0.00009 0.00001 2.06897 R3 2.06217 0.00000 -0.00002 -0.00005 -0.00007 2.06210 R4 2.06342 -0.00000 0.00019 -0.00008 0.00011 2.06353 R5 2.63907 -0.00001 0.00017 -0.00027 -0.00011 2.63897 R6 2.64185 -0.00001 0.00050 -0.00033 0.00017 2.64203 R7 2.61714 -0.00002 0.00041 -0.00029 0.00012 2.61726 R8 2.04959 -0.00000 0.00005 -0.00007 -0.00002 2.04956 R9 2.66007 -0.00001 0.00042 -0.00050 -0.00009 2.65999 R10 2.04976 0.00001 0.00014 -0.00012 0.00003 2.04979 R11 2.65780 -0.00005 0.00129 -0.00115 0.00014 2.65794 R12 2.75507 -0.00001 0.00030 -0.00031 -0.00001 2.75506 R13 2.61898 -0.00002 -0.00004 -0.00012 -0.00016 2.61882 R14 2.03995 0.00000 -0.00018 0.00020 0.00002 2.03997 R15 2.05038 0.00000 0.00020 -0.00016 0.00004 2.05042 R16 2.56184 0.00002 0.00004 -0.00003 0.00001 2.56185 R17 2.05649 -0.00001 -0.00000 -0.00000 -0.00001 2.05649 R18 2.78821 -0.00007 0.00064 -0.00076 -0.00011 2.78810 R19 2.05102 0.00003 -0.00033 0.00036 0.00003 2.05105 R20 2.80705 -0.00007 -0.00003 -0.00016 -0.00018 2.80687 R21 2.32199 -0.00007 0.00056 -0.00057 -0.00001 2.32198 R22 2.53693 -0.00000 -0.00041 0.00039 -0.00003 2.53690 R23 2.04796 -0.00000 0.00040 -0.00036 0.00003 2.04799 R24 2.75454 -0.00001 -0.00015 0.00012 -0.00003 2.75451 R25 2.05444 -0.00000 0.00035 -0.00033 0.00003 2.05447 R26 2.64666 -0.00000 0.00051 -0.00073 -0.00023 2.64644 R27 2.65577 -0.00006 0.00049 -0.00024 0.00025 2.65602 R28 2.62538 -0.00004 0.00020 0.00006 0.00026 2.62564 R29 2.04904 0.00000 0.00013 -0.00012 0.00001 2.04905 R30 2.63345 0.00005 0.00043 -0.00062 -0.00019 2.63326 R31 2.04929 -0.00001 0.00011 -0.00016 -0.00005 2.04924 R32 2.64866 -0.00008 0.00052 -0.00028 0.00024 2.64890 R33 2.84633 -0.00002 -0.00007 -0.00001 -0.00008 2.84625 R34 2.61291 0.00001 0.00024 -0.00050 -0.00026 2.61264 R35 2.05032 0.00000 0.00008 -0.00003 0.00006 2.05038 R36 2.04667 -0.00001 0.00028 -0.00028 -0.00000 2.04667 R37 2.06597 -0.00002 0.00061 -0.00023 0.00037 2.06634 R38 2.06111 -0.00002 0.00018 -0.00036 -0.00017 2.06093 R39 2.06721 0.00005 -0.00072 0.00057 -0.00015 2.06707 A1 1.93442 0.00001 -0.00001 0.00009 0.00009 1.93451 A2 1.94606 0.00001 0.00005 0.00004 0.00009 1.94615 A3 1.94364 0.00000 -0.00004 -0.00003 -0.00007 1.94357 A4 1.87599 -0.00001 0.00037 -0.00014 0.00023 1.87622 A5 1.87107 -0.00001 -0.00024 -0.00005 -0.00029 1.87078 A6 1.88953 -0.00000 -0.00013 0.00008 -0.00005 1.88948 A7 2.11520 0.00002 0.00042 -0.00008 0.00035 2.11555 A8 2.11181 -0.00001 -0.00029 -0.00002 -0.00031 2.11150 A9 2.05603 -0.00001 -0.00013 0.00009 -0.00004 2.05599 A10 2.10793 0.00000 -0.00026 0.00027 0.00001 2.10794 A11 2.08848 0.00001 0.00018 -0.00014 0.00004 2.08852 A12 2.08677 -0.00001 0.00007 -0.00013 -0.00005 2.08672 A13 2.12324 0.00001 0.00057 -0.00053 0.00004 2.12329 A14 2.08086 -0.00000 -0.00016 0.00014 -0.00002 2.08084 A15 2.07908 -0.00001 -0.00041 0.00039 -0.00003 2.07905 A16 2.04881 -0.00002 -0.00043 0.00036 -0.00007 2.04874 A17 2.03122 -0.00003 -0.00051 0.00049 -0.00002 2.03120 A18 2.20314 0.00005 0.00094 -0.00085 0.00009 2.20323 A19 2.10285 0.00002 -0.00032 0.00037 0.00005 2.10289 A20 2.07513 -0.00001 -0.00015 0.00007 -0.00008 2.07505 A21 2.10521 -0.00001 0.00047 -0.00044 0.00003 2.10524 A22 2.12750 -0.00000 0.00057 -0.00055 0.00001 2.12751 A23 2.08100 -0.00000 -0.00017 0.00015 -0.00002 2.08098 A24 2.07469 0.00001 -0.00040 0.00040 0.00000 2.07469 A25 2.37856 0.00012 -0.00091 0.00101 0.00010 2.37866 A26 1.93914 -0.00009 0.00050 -0.00066 -0.00017 1.93897 A27 1.96549 -0.00003 0.00042 -0.00035 0.00007 1.96555 A28 2.31565 0.00009 -0.00093 0.00095 0.00003 2.31567 A29 1.99369 -0.00008 0.00114 -0.00128 -0.00014 1.99355 A30 1.97385 -0.00001 -0.00021 0.00032 0.00011 1.97396 A31 1.99345 0.00001 0.00004 0.00006 0.00010 1.99355 A32 2.17898 0.00001 0.00046 -0.00049 -0.00003 2.17895 A33 2.11075 -0.00002 -0.00049 0.00043 -0.00007 2.11069 A34 2.11269 -0.00002 0.00030 -0.00037 -0.00007 2.11263 A35 2.05155 0.00001 0.00040 -0.00034 0.00005 2.05160 A36 2.11894 0.00001 -0.00069 0.00071 0.00001 2.11895 A37 2.23598 -0.00006 -0.00020 0.00001 -0.00018 2.23580 A38 2.02336 0.00001 0.00005 -0.00006 -0.00001 2.02335 A39 2.02385 0.00005 0.00015 0.00004 0.00019 2.02404 A40 2.07536 0.00000 0.00042 -0.00032 0.00010 2.07546 A41 2.15724 -0.00001 -0.00025 0.00013 -0.00012 2.15712 A42 2.05059 0.00001 -0.00017 0.00019 0.00002 2.05061 A43 2.11763 -0.00002 0.00007 -0.00014 -0.00007 2.11756 A44 2.07797 -0.00001 0.00003 -0.00001 0.00002 2.07799 A45 2.08758 0.00003 -0.00010 0.00015 0.00005 2.08764 A46 2.11211 0.00000 0.00007 -0.00002 0.00005 2.11216 A47 2.08466 0.00001 -0.00031 0.00034 0.00003 2.08468 A48 2.08642 -0.00002 0.00024 -0.00032 -0.00008 2.08634 A49 2.05633 -0.00000 -0.00007 0.00007 -0.00000 2.05633 A50 2.12124 -0.00004 0.00021 0.00034 0.00054 2.12177 A51 2.10561 0.00004 -0.00010 -0.00042 -0.00053 2.10508 A52 2.11839 -0.00001 -0.00004 -0.00001 -0.00004 2.11835 A53 2.08215 0.00001 0.00008 -0.00000 0.00007 2.08223 A54 2.08264 -0.00001 -0.00004 0.00001 -0.00003 2.08261 A55 2.11132 0.00001 0.00014 -0.00009 0.00004 2.11136 A56 2.09342 0.00000 -0.00029 0.00022 -0.00007 2.09335 A57 2.07844 -0.00001 0.00015 -0.00013 0.00003 2.07847 A58 1.94136 -0.00001 -0.00108 0.00056 -0.00053 1.94084 A59 1.94474 -0.00000 -0.00009 0.00011 0.00001 1.94475 A60 1.93899 0.00003 0.00124 -0.00063 0.00061 1.93960 A61 1.88454 0.00002 -0.00160 0.00113 -0.00046 1.88407 A62 1.86947 -0.00002 0.00029 -0.00078 -0.00049 1.86899 A63 1.88164 -0.00002 0.00126 -0.00041 0.00085 1.88249 D1 -1.69398 0.00000 -0.01617 0.00036 -0.01581 -1.70979 D2 1.42935 -0.00000 -0.01561 -0.00019 -0.01580 1.41355 D3 0.39519 -0.00000 -0.01567 0.00027 -0.01540 0.37978 D4 -2.76467 -0.00000 -0.01511 -0.00028 -0.01539 -2.78007 D5 2.50785 0.00000 -0.01583 0.00038 -0.01546 2.49239 D6 -0.65201 -0.00000 -0.01527 -0.00017 -0.01545 -0.66746 D7 3.11882 -0.00000 0.00070 -0.00057 0.00013 3.11895 D8 -0.02512 -0.00000 0.00072 -0.00056 0.00016 -0.02496 D9 -0.00507 0.00000 0.00016 -0.00004 0.00012 -0.00495 D10 3.13417 0.00000 0.00018 -0.00003 0.00016 3.13433 D11 -3.11850 0.00000 -0.00062 0.00045 -0.00017 -3.11867 D12 0.02519 0.00000 -0.00076 0.00063 -0.00013 0.02506 D13 0.00543 -0.00000 -0.00008 -0.00008 -0.00016 0.00527 D14 -3.13407 -0.00000 -0.00021 0.00009 -0.00012 -3.13419 D15 0.00131 0.00000 -0.00002 0.00006 0.00004 0.00135 D16 3.13966 -0.00000 0.00005 -0.00006 -0.00001 3.13965 D17 -3.13794 0.00000 -0.00004 0.00005 0.00001 -3.13793 D18 0.00042 -0.00000 0.00002 -0.00007 -0.00004 0.00038 D19 0.00224 -0.00000 -0.00020 0.00003 -0.00017 0.00207 D20 3.14042 -0.00000 -0.00018 0.00008 -0.00010 3.14032 D21 -3.13612 -0.00000 -0.00027 0.00015 -0.00012 -3.13623 D22 0.00206 0.00000 -0.00025 0.00019 -0.00005 0.00201 D23 -0.00192 0.00000 0.00028 -0.00015 0.00013 -0.00179 D24 3.13703 -0.00000 0.00071 -0.00071 0.00001 3.13704 D25 -3.13972 0.00000 0.00026 -0.00020 0.00006 -3.13966 D26 -0.00077 -0.00001 0.00069 -0.00076 -0.00007 -0.00084 D27 3.14072 -0.00000 0.00237 -0.00295 -0.00057 3.14014 D28 0.00046 -0.00001 0.00153 -0.00242 -0.00089 -0.00043 D29 -0.00463 -0.00000 0.00240 -0.00290 -0.00050 -0.00513 D30 3.13830 -0.00001 0.00155 -0.00237 -0.00082 3.13747 D31 -0.00195 0.00000 -0.00014 0.00017 0.00003 -0.00192 D32 3.13755 -0.00000 -0.00001 0.00000 -0.00001 3.13754 D33 -3.14086 0.00001 -0.00058 0.00074 0.00016 -3.14070 D34 -0.00135 0.00000 -0.00045 0.00057 0.00012 -0.00123 D35 0.00083 -0.00001 -0.00073 0.00039 -0.00033 0.00049 D36 -3.14030 -0.00001 -0.00120 0.00082 -0.00038 -3.14068 D37 3.14107 -0.00000 0.00013 -0.00013 -0.00001 3.14106 D38 -0.00006 -0.00000 -0.00035 0.00029 -0.00006 -0.00012 D39 -3.13999 -0.00000 -0.00229 0.00084 -0.00145 -3.14144 D40 0.00152 -0.00000 -0.00256 0.00099 -0.00157 -0.00005 D41 0.00114 -0.00000 -0.00182 0.00042 -0.00140 -0.00026 D42 -3.14053 -0.00000 -0.00209 0.00057 -0.00152 3.14113 D43 3.14132 -0.00000 -0.00005 -0.00003 -0.00008 3.14124 D44 -0.00051 0.00000 -0.00011 0.00012 0.00001 -0.00050 D45 -0.00020 0.00000 0.00021 -0.00017 0.00004 -0.00016 D46 3.14116 0.00000 0.00015 -0.00002 0.00013 3.14128 D47 3.14145 -0.00000 -0.00034 0.00028 -0.00006 3.14140 D48 0.00016 -0.00000 -0.00091 0.00079 -0.00011 0.00005 D49 0.00010 -0.00001 -0.00027 0.00013 -0.00014 -0.00005 D50 -3.14119 -0.00000 -0.00085 0.00064 -0.00020 -3.14139 D51 -3.13942 -0.00001 -0.00257 0.00043 -0.00214 -3.14157 D52 0.00249 0.00000 -0.00383 0.00203 -0.00180 0.00069 D53 0.00187 -0.00001 -0.00200 -0.00009 -0.00209 -0.00022 D54 -3.13940 0.00000 -0.00325 0.00151 -0.00174 -3.14115 D55 3.14124 0.00002 -0.00013 0.00076 0.00063 -3.14132 D56 -0.00089 0.00000 0.00076 -0.00018 0.00058 -0.00031 D57 -0.00065 0.00001 0.00105 -0.00074 0.00031 -0.00035 D58 3.14040 -0.00001 0.00194 -0.00168 0.00026 3.14066 D59 -3.14126 -0.00002 0.00036 -0.00103 -0.00067 3.14125 D60 0.00119 -0.00001 -0.00131 0.00060 -0.00071 0.00048 D61 0.00065 -0.00001 -0.00088 0.00055 -0.00033 0.00031 D62 -3.14008 0.00001 -0.00255 0.00218 -0.00038 -3.14046 D63 -0.00031 -0.00001 0.00025 -0.00018 0.00007 -0.00024 D64 3.14079 -0.00001 0.00101 -0.00076 0.00025 3.14104 D65 -3.14136 0.00001 -0.00065 0.00077 0.00012 -3.14124 D66 -0.00026 0.00001 0.00011 0.00019 0.00029 0.00004 D67 0.00125 0.00001 -0.00169 0.00128 -0.00042 0.00084 D68 -3.13681 0.00003 -0.00699 0.00599 -0.00101 -3.13782 D69 -3.13985 0.00001 -0.00245 0.00186 -0.00059 -3.14044 D70 0.00527 0.00004 -0.00775 0.00656 -0.00118 0.00409 D71 -0.00126 -0.00001 0.00186 -0.00148 0.00039 -0.00087 D72 3.13974 -0.00001 0.00275 -0.00210 0.00065 3.14039 D73 3.13684 -0.00004 0.00711 -0.00614 0.00098 3.13782 D74 -0.00534 -0.00003 0.00800 -0.00676 0.00123 -0.00411 D75 -2.19622 -0.00001 0.05384 -0.00141 0.05243 -2.14380 D76 -0.09242 -0.00000 0.05100 0.00048 0.05149 -0.04093 D77 2.00609 -0.00001 0.05337 -0.00039 0.05298 2.05907 D78 0.94899 0.00001 0.04840 0.00342 0.05182 1.00081 D79 3.05280 0.00002 0.04556 0.00532 0.05088 3.10367 D80 -1.13188 0.00002 0.04792 0.00445 0.05238 -1.07951 D81 0.00031 0.00001 -0.00058 0.00057 -0.00001 0.00030 D82 3.14105 -0.00001 0.00107 -0.00104 0.00003 3.14108 D83 -3.14069 0.00001 -0.00147 0.00120 -0.00027 -3.14096 D84 0.00005 -0.00001 0.00019 -0.00042 -0.00023 -0.00018 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.087835 0.001800 NO RMS Displacement 0.012619 0.001200 NO Predicted change in Energy=-7.990084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538627 0.041471 -0.090151 2 6 0 0.281244 -0.000144 1.392944 3 6 0 1.334321 -0.026644 2.309724 4 6 0 1.087422 -0.037926 3.672486 5 6 0 -0.223135 -0.024909 4.185928 6 6 0 -1.280863 -0.002443 3.259104 7 6 0 -1.022567 0.008365 1.897612 8 1 0 -1.858408 0.021855 1.205885 9 1 0 -2.296000 0.003606 3.626248 10 6 0 -0.350057 -0.040527 5.638222 11 6 0 -1.368516 -0.035019 6.532962 12 6 0 -2.835573 -0.010065 6.378280 13 6 0 -3.583772 -0.013189 7.661400 14 6 0 -4.925941 0.008184 7.680245 15 6 0 -5.809302 0.008470 8.839701 16 6 0 -7.194556 0.033181 8.635561 17 6 0 -8.082346 0.034956 9.704362 18 6 0 -7.622735 0.011847 11.019639 19 6 0 -6.236771 -0.012171 11.227952 20 6 0 -5.349497 -0.014073 10.167673 21 1 0 -4.285904 -0.032515 10.371200 22 1 0 -5.852478 -0.029316 12.242487 23 6 0 -8.574010 0.008640 12.187378 24 1 0 -8.384413 0.854241 12.854214 25 1 0 -9.611450 0.067747 11.856273 26 1 0 -8.463502 -0.901805 12.783512 27 1 0 -9.149211 0.054933 9.511119 28 1 0 -7.577186 0.051798 7.621174 29 1 0 -5.414756 0.027474 6.709347 30 1 0 -3.006333 -0.033454 8.578281 31 8 0 -3.427740 0.012010 5.301873 32 1 0 -1.049938 -0.051860 7.570388 33 1 0 0.627192 -0.061039 6.116598 34 1 0 1.924350 -0.060390 4.362139 35 1 0 2.357852 -0.040729 1.951248 36 1 0 0.466171 1.065965 -0.469443 37 1 0 1.535790 -0.328826 -0.333667 38 1 0 -0.191961 -0.557700 -0.637549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505838 0.000000 3 C 2.529263 1.396481 0.000000 4 C 3.803277 2.418194 1.384993 0.000000 5 C 4.343909 2.838270 2.438404 1.407606 0.000000 6 C 3.811822 2.433668 2.782282 2.404354 1.406519 7 C 2.527770 1.398100 2.392902 2.757603 2.424168 8 H 2.725045 2.147926 3.378511 3.842605 3.399554 9 H 4.674202 3.410256 3.861784 3.383992 2.147282 10 C 5.797477 4.292151 3.730445 2.435256 1.457912 11 C 6.892654 5.398399 5.014094 3.770141 2.611621 12 C 7.295785 5.879474 5.825927 4.765709 3.410492 13 C 8.779732 7.364242 7.268304 6.142646 4.834554 14 C 9.499562 8.163640 8.248308 7.226673 5.858987 15 C 10.956256 9.620240 9.678491 8.617834 7.270761 16 C 11.659342 10.408852 10.618924 9.655482 8.270630 17 C 13.048130 11.791121 11.973223 10.976041 9.603327 18 C 13.785360 12.455773 12.493716 11.395173 10.072489 19 C 13.191222 11.798815 11.698565 10.522810 9.260349 20 C 11.827766 10.425992 10.316053 9.144504 7.877879 21 H 11.520480 10.073181 9.827225 8.587516 7.400252 22 H 13.890472 12.463386 12.260092 11.027566 9.828410 23 C 15.289832 13.961927 13.990865 12.878231 11.565528 24 H 15.742866 14.393898 14.367185 13.221791 11.938113 25 H 15.676154 14.399696 14.524304 13.470390 12.123663 26 H 15.737195 14.388489 14.368837 13.227896 11.941148 27 H 13.639603 12.443523 12.718930 11.785029 10.394174 28 H 11.195136 10.027386 10.374614 9.522375 8.117195 29 H 9.037486 7.791619 8.056653 7.176707 5.772635 30 H 9.365580 7.901794 7.624706 6.389498 5.199907 31 O 6.693792 5.388547 5.624204 4.800425 3.393550 32 H 7.824073 6.319458 5.775804 4.445463 3.484092 33 H 6.208228 4.736698 3.872145 2.487174 2.109940 34 H 4.664064 3.394046 2.135809 1.084700 2.154995 35 H 2.735626 2.150733 1.084583 2.139313 3.414022 36 H 1.094852 2.153896 3.109863 4.331294 4.830904 37 H 1.091217 2.159422 2.668225 4.041648 4.859314 38 H 1.091975 2.158169 3.361246 4.525857 4.852914 6 7 8 9 10 6 C 0.000000 7 C 1.385819 0.000000 8 H 2.133040 1.085034 0.000000 9 H 1.079506 2.147053 2.459670 0.000000 10 C 2.555005 3.800897 4.682374 2.799407 0.000000 11 C 3.275193 4.648445 5.349858 3.051346 1.355673 12 C 3.485174 4.833603 5.263985 2.804462 2.593531 13 C 4.968270 6.307257 6.682199 4.235693 3.814565 14 C 5.730026 6.976760 7.164306 4.832340 5.011083 15 C 7.186789 8.432404 8.595632 6.286765 6.328920 16 C 7.992454 9.137507 9.147387 7.006423 7.472392 17 C 9.370321 10.525519 10.533835 8.392036 8.736560 18 C 10.022247 11.259379 11.381447 9.112432 9.047333 19 C 9.384223 10.688479 10.936775 8.562466 8.117837 20 C 8.017621 9.333635 9.617829 7.219031 6.746186 21 H 7.720951 9.080349 9.481492 7.032454 6.155651 22 H 10.079759 11.416913 11.737197 9.321438 8.596108 23 C 11.528408 12.763369 12.872167 10.616327 10.513195 24 H 11.969146 13.227223 13.377787 11.088180 10.836145 25 H 11.971421 13.150946 13.173554 11.011505 11.155684 26 H 11.963005 13.217365 13.361207 11.077605 10.845504 27 H 10.049969 11.135978 11.051416 9.033319 9.614236 28 H 7.659914 8.701959 8.594257 6.622137 7.494799 29 H 5.384621 6.514944 6.552537 4.385512 5.177172 30 H 5.592124 6.969105 7.461436 5.002858 3.962298 31 O 2.963476 4.168197 4.386344 2.022035 3.096453 32 H 4.317747 5.673162 6.416071 4.136665 2.055050 33 H 3.436478 4.530603 5.504561 3.840713 1.088247 34 H 3.390197 3.842257 4.927268 4.284505 2.608009 35 H 3.866808 3.381201 4.282095 4.946304 4.574555 36 H 4.253903 2.989616 3.049682 5.053006 6.260521 37 H 4.576906 3.411377 3.743498 5.520330 6.269210 38 H 4.083861 2.727155 2.551701 4.787693 6.299028 11 12 13 14 15 11 C 0.000000 12 C 1.475400 0.000000 13 C 2.486203 1.485331 0.000000 14 C 3.738101 2.462740 1.342472 0.000000 15 C 5.004350 3.860312 2.518303 1.457623 0.000000 16 C 6.194217 4.908964 3.740175 2.461680 1.400433 17 C 7.425509 6.212365 4.940970 3.749754 2.432091 18 C 7.697254 6.667805 5.252773 4.292349 2.835609 19 C 6.763383 5.923468 4.445076 3.782183 2.426293 20 C 5.390712 4.547454 3.065810 2.523330 1.405503 21 H 4.821123 4.248221 2.799354 2.766323 2.160535 22 H 7.259795 6.594772 5.112108 4.655526 3.403270 23 C 9.159338 8.165515 6.737020 5.798504 4.341722 24 H 9.485348 8.571720 7.124880 6.280668 4.843846 25 H 9.812959 8.713609 7.344142 6.276683 4.853818 26 H 9.495237 8.572968 7.130038 6.275806 4.840147 27 H 8.331670 7.048470 5.865169 4.603291 3.407044 28 H 6.303914 4.902195 3.994146 2.652262 2.147580 29 H 4.050565 2.600616 2.064113 1.087178 2.166665 30 H 2.620263 2.206743 1.083752 2.119693 2.815445 31 O 2.399625 1.228740 2.364815 2.810921 4.264749 32 H 1.085370 2.147409 2.535763 3.878025 4.926088 33 H 2.038844 3.473012 4.485634 5.769495 6.989175 34 H 3.944120 5.169547 6.420806 7.611900 8.936592 35 H 5.905756 6.824310 8.240721 9.267009 10.684363 36 H 7.322016 7.677933 9.147525 9.829099 11.276525 37 H 7.461362 8.016274 9.498981 10.300017 11.756481 38 H 7.285170 7.517342 8.981838 9.587309 11.031470 16 17 18 19 20 16 C 0.000000 17 C 1.389427 0.000000 18 C 2.422317 1.393459 0.000000 19 C 2.764037 2.393678 1.401738 0.000000 20 C 2.398717 2.772278 2.427783 1.382551 0.000000 21 H 3.387775 3.855152 3.399542 2.130803 1.083048 22 H 3.849025 3.379130 2.151944 1.085015 2.134965 23 C 3.810367 2.531362 1.506170 2.526582 3.804893 24 H 4.459477 3.268645 2.157649 2.829800 4.145140 25 H 4.026854 2.640067 2.158255 3.433603 4.585009 26 H 4.437332 3.240982 2.157057 2.858242 4.162656 27 H 2.141903 1.084409 2.146535 3.381468 3.856637 28 H 1.084313 2.143629 3.399005 3.848331 3.384021 29 H 2.622598 4.010761 4.842936 4.592937 3.459192 30 H 4.189145 5.199869 5.222398 4.178149 2.831423 31 O 5.030192 6.406855 7.091603 6.558174 5.231620 32 H 6.236839 7.349568 7.423143 6.346856 5.023298 33 H 8.217895 9.420048 9.597209 8.558171 7.220403 34 H 10.071015 11.343826 11.639345 10.665158 9.306730 35 H 11.659074 13.004393 13.485200 12.646169 11.265593 36 H 11.943805 13.328407 14.090442 13.524823 12.171143 37 H 12.521863 13.906937 14.590826 13.934992 12.561226 38 H 11.635122 13.021695 13.835853 13.327694 11.985347 21 22 23 24 25 21 H 0.000000 22 H 2.440467 0.000000 23 C 4.657043 2.722354 0.000000 24 H 4.873343 2.750560 1.093461 0.000000 25 H 5.529642 3.780007 1.090599 1.766374 0.000000 26 H 4.901759 2.805600 1.093845 1.759247 1.765669 27 H 4.939549 4.282046 2.737766 3.521377 2.390309 28 H 4.289790 4.933329 4.673943 5.355394 4.698356 29 H 3.832372 5.550717 6.323770 6.874722 6.641137 30 H 2.202694 4.639715 6.635237 6.927867 7.374485 31 O 5.141645 7.352087 8.596179 9.072807 9.011190 32 H 4.279766 6.700254 8.827906 9.084843 9.575103 33 H 6.499304 8.917042 11.023671 11.289031 11.738408 34 H 8.641577 11.071581 13.094071 13.387400 13.756931 35 H 10.725444 13.165077 14.976195 15.332055 15.536585 36 H 11.887322 14.237912 15.589674 15.996797 15.952371 37 H 12.189098 14.588895 16.096538 16.544797 16.523101 38 H 11.757072 14.078919 15.331609 15.847319 15.659296 26 27 28 29 30 26 H 0.000000 27 H 3.477657 0.000000 28 H 5.323969 2.458284 0.000000 29 H 6.859583 4.668707 2.346939 0.000000 30 H 6.943967 6.213931 4.670762 3.049119 0.000000 31 O 9.064705 7.103156 4.753803 2.435048 3.303711 32 H 9.102747 8.329229 6.528269 4.449644 2.200834 33 H 11.304660 10.349602 8.341960 6.071599 4.388980 34 H 13.399066 12.212659 10.045551 7.705815 6.487544 35 H 15.335615 13.768562 11.439476 9.113594 8.525967 36 H 16.101304 13.895660 11.453480 9.338029 9.753375 37 H 16.503773 14.533971 12.102508 9.901570 10.007045 38 H 15.769010 13.550022 11.095925 9.033100 9.650236 31 32 33 34 35 31 O 0.000000 32 H 3.286972 0.000000 33 H 4.136615 2.219539 0.000000 34 H 5.434446 4.374851 2.181914 0.000000 35 H 6.685996 6.571750 4.510626 2.449634 0.000000 36 H 7.041409 8.257542 6.683712 5.170991 3.265421 37 H 7.517454 8.320865 6.519447 4.719495 2.445327 38 H 6.787604 8.268146 6.821744 5.451877 3.670242 36 37 38 36 H 0.000000 37 H 1.762941 0.000000 38 H 1.760025 1.769138 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.342251 -1.486395 0.019350 2 6 0 -6.065374 -0.688609 -0.006601 3 6 0 -6.084301 0.707739 -0.003196 4 6 0 -4.904063 1.432470 -0.000266 5 6 0 -3.647567 0.797986 -0.002209 6 6 0 -3.633030 -0.608437 -0.009859 7 6 0 -4.819922 -1.323819 -0.013056 8 1 0 -4.778127 -2.408004 -0.022818 9 1 0 -2.682550 -1.120184 -0.015809 10 6 0 -2.480604 1.671887 -0.000407 11 6 0 -1.134706 1.509385 0.000144 12 6 0 -0.271786 0.312651 -0.001462 13 6 0 1.183354 0.610604 0.000191 14 6 0 2.092326 -0.377323 -0.000578 15 6 0 3.545426 -0.262587 0.000567 16 6 0 4.316944 -1.431335 -0.000582 17 6 0 5.705435 -1.380364 0.000757 18 6 0 6.379200 -0.160625 0.003011 19 6 0 5.610319 1.011419 0.004921 20 6 0 4.228523 0.965749 0.003561 21 1 0 3.671025 1.894288 0.005604 22 1 0 6.110175 1.974432 0.007837 23 6 0 7.883752 -0.090894 -0.000358 24 1 0 8.255240 0.476804 0.857180 25 1 0 8.328775 -1.085865 0.036976 26 1 0 8.253350 0.408325 -0.900732 27 1 0 6.272780 -2.304519 0.000333 28 1 0 3.816091 -2.393041 -0.001997 29 1 0 1.694685 -1.389169 -0.002505 30 1 0 1.481646 1.652495 0.001896 31 8 0 -0.679145 -0.846596 -0.003749 32 1 0 -0.573974 2.438687 0.002576 33 1 0 -2.775695 2.719358 0.001823 34 1 0 -4.948137 2.516274 0.000513 35 1 0 -7.033928 1.231691 -0.005025 36 1 0 -7.575489 -1.815151 1.037299 37 1 0 -8.189011 -0.897831 -0.337502 38 1 0 -7.263744 -2.382832 -0.599234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6086833 0.0872999 0.0828912 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1271.0056846900 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.15D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.49D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000523 -0.000004 0.000003 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.303564692 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007615 -0.000000430 0.000014088 2 6 0.000002694 0.000009286 0.000010297 3 6 -0.000025325 -0.000001107 0.000008362 4 6 -0.000007129 -0.000005774 -0.000006585 5 6 -0.000003309 0.000001097 -0.000023993 6 6 0.000067782 -0.000013860 0.000018279 7 6 -0.000005528 -0.000006564 0.000003983 8 1 0.000006924 0.000003081 0.000000927 9 1 -0.000003160 0.000009907 -0.000000636 10 6 -0.000023122 0.000009994 -0.000008996 11 6 -0.000073148 -0.000010009 -0.000034750 12 6 0.000002118 0.000008814 0.000007189 13 6 0.000040246 -0.000004683 0.000011631 14 6 -0.000052510 -0.000012958 -0.000033894 15 6 0.000074230 0.000009691 0.000113875 16 6 -0.000101675 0.000013733 0.000061858 17 6 0.000013187 0.000007616 -0.000109434 18 6 0.000199972 -0.000050224 0.000137323 19 6 -0.000127725 0.000005954 0.000001975 20 6 0.000026865 0.000025011 -0.000138909 21 1 -0.000014058 -0.000011846 0.000003099 22 1 -0.000006595 -0.000007004 -0.000013592 23 6 0.000003190 -0.000009650 -0.000018249 24 1 -0.000013740 0.000016688 -0.000011945 25 1 -0.000031265 0.000007588 0.000006186 26 1 -0.000012033 0.000013463 -0.000027210 27 1 -0.000007263 -0.000007687 0.000005800 28 1 0.000008355 -0.000006934 0.000002180 29 1 0.000012569 0.000005409 0.000012293 30 1 -0.000001803 0.000005986 -0.000014790 31 8 0.000027937 -0.000003239 0.000030045 32 1 0.000026217 -0.000006427 0.000010678 33 1 0.000001291 0.000005835 -0.000011346 34 1 -0.000000885 0.000000190 -0.000002801 35 1 -0.000001752 0.000002488 0.000004022 36 1 0.000002318 -0.000000614 -0.000003583 37 1 0.000001907 -0.000000609 -0.000003898 38 1 0.000001841 -0.000002216 0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199972 RMS 0.000038795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102258 RMS 0.000021223 Search for a local minimum. Step number 19 out of a maximum of 196 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 DE= -7.87D-07 DEPred=-7.99D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 1.33D-01 DXMaxT set to 9.72D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00004 0.00231 0.00237 0.00237 0.00239 Eigenvalues --- 0.00289 0.01127 0.01207 0.01298 0.01401 Eigenvalues --- 0.01689 0.01758 0.01763 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01767 0.01778 0.01780 Eigenvalues --- 0.01809 0.01826 0.02114 0.03178 0.03260 Eigenvalues --- 0.04970 0.06651 0.06797 0.06902 0.06947 Eigenvalues --- 0.13940 0.15695 0.15962 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16009 0.16041 0.16095 Eigenvalues --- 0.16128 0.16198 0.16568 0.20748 0.21479 Eigenvalues --- 0.22028 0.22131 0.22232 0.22742 0.23003 Eigenvalues --- 0.23097 0.23801 0.24166 0.24794 0.24962 Eigenvalues --- 0.25187 0.25649 0.26031 0.28047 0.28521 Eigenvalues --- 0.28642 0.29548 0.30918 0.33330 0.34599 Eigenvalues --- 0.34702 0.34739 0.34775 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34844 0.34853 0.34924 Eigenvalues --- 0.35095 0.36099 0.38144 0.38194 0.38580 Eigenvalues --- 0.39901 0.40491 0.41337 0.41750 0.41793 Eigenvalues --- 0.41838 0.42128 0.42375 0.54498 0.60582 Eigenvalues --- 0.66632 0.78094 1.00541 Eigenvalue 1 is 4.10D-05 Eigenvector: D77 D75 D76 D80 D78 1 0.40467 0.40222 0.39265 0.38461 0.38215 D79 D1 D2 D5 D3 1 0.37259 -0.12130 -0.11900 -0.11889 -0.11796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.79053008D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01914 0.07280 -0.09194 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00239787 RMS(Int)= 0.00000937 Iteration 2 RMS(Cart)= 0.00000972 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84562 -0.00001 -0.00002 -0.00002 -0.00004 2.84558 R2 2.06897 0.00000 -0.00001 0.00001 -0.00000 2.06897 R3 2.06210 0.00000 -0.00000 0.00000 -0.00000 2.06210 R4 2.06353 -0.00000 0.00003 -0.00001 0.00002 2.06356 R5 2.63897 -0.00002 0.00002 -0.00005 -0.00002 2.63894 R6 2.64203 -0.00002 0.00008 -0.00005 0.00003 2.64206 R7 2.61726 -0.00002 0.00007 -0.00006 0.00000 2.61726 R8 2.04956 -0.00000 0.00001 -0.00001 -0.00000 2.04956 R9 2.65999 -0.00002 0.00007 -0.00008 -0.00001 2.65998 R10 2.04979 -0.00000 0.00002 -0.00002 0.00001 2.04979 R11 2.65794 -0.00006 0.00021 -0.00021 -0.00000 2.65793 R12 2.75506 -0.00002 0.00005 -0.00009 -0.00004 2.75502 R13 2.61882 -0.00001 -0.00001 -0.00002 -0.00003 2.61879 R14 2.03997 0.00000 -0.00003 0.00003 0.00001 2.03998 R15 2.05042 -0.00001 0.00003 -0.00003 0.00000 2.05042 R16 2.56185 0.00001 0.00001 -0.00001 -0.00001 2.56185 R17 2.05649 -0.00000 -0.00000 -0.00001 -0.00001 2.05648 R18 2.78810 -0.00004 0.00010 -0.00020 -0.00010 2.78800 R19 2.05105 0.00002 -0.00005 0.00009 0.00003 2.05108 R20 2.80687 -0.00002 -0.00001 -0.00008 -0.00008 2.80678 R21 2.32198 -0.00004 0.00009 -0.00009 0.00000 2.32199 R22 2.53690 0.00003 -0.00007 0.00007 0.00001 2.53691 R23 2.04799 -0.00001 0.00006 -0.00007 -0.00000 2.04799 R24 2.75451 0.00000 -0.00003 0.00004 0.00001 2.75452 R25 2.05447 -0.00002 0.00006 -0.00007 -0.00001 2.05445 R26 2.64644 0.00004 0.00008 0.00003 0.00010 2.64654 R27 2.65602 -0.00010 0.00008 -0.00021 -0.00013 2.65589 R28 2.62564 -0.00009 0.00004 -0.00017 -0.00013 2.62551 R29 2.04905 -0.00001 0.00002 -0.00002 -0.00000 2.04905 R30 2.63326 0.00005 0.00007 0.00006 0.00012 2.63338 R31 2.04924 0.00001 0.00002 -0.00000 0.00002 2.04925 R32 2.64890 -0.00010 0.00009 -0.00023 -0.00014 2.64876 R33 2.84625 -0.00001 -0.00001 -0.00002 -0.00003 2.84622 R34 2.61264 0.00006 0.00003 0.00009 0.00012 2.61277 R35 2.05038 -0.00001 0.00001 -0.00003 -0.00002 2.05036 R36 2.04667 -0.00001 0.00005 -0.00006 -0.00001 2.04665 R37 2.06634 0.00000 0.00011 -0.00003 0.00008 2.06642 R38 2.06093 0.00003 0.00003 0.00002 0.00005 2.06098 R39 2.06707 -0.00003 -0.00012 0.00001 -0.00011 2.06696 A1 1.93451 0.00001 0.00000 0.00005 0.00005 1.93456 A2 1.94615 0.00000 0.00001 0.00002 0.00003 1.94618 A3 1.94357 -0.00000 -0.00001 -0.00001 -0.00002 1.94355 A4 1.87622 -0.00000 0.00006 -0.00004 0.00002 1.87625 A5 1.87078 -0.00000 -0.00004 -0.00000 -0.00005 1.87073 A6 1.88948 -0.00000 -0.00002 -0.00001 -0.00004 1.88945 A7 2.11555 0.00000 0.00008 0.00000 0.00008 2.11563 A8 2.11150 0.00000 -0.00005 -0.00000 -0.00006 2.11145 A9 2.05599 -0.00001 -0.00002 0.00000 -0.00002 2.05597 A10 2.10794 0.00000 -0.00004 0.00005 0.00001 2.10794 A11 2.08852 0.00000 0.00003 -0.00001 0.00002 2.08855 A12 2.08672 -0.00001 0.00001 -0.00004 -0.00003 2.08669 A13 2.12329 -0.00000 0.00009 -0.00008 0.00001 2.12330 A14 2.08084 -0.00000 -0.00003 0.00002 -0.00001 2.08084 A15 2.07905 0.00000 -0.00007 0.00006 -0.00000 2.07905 A16 2.04874 0.00000 -0.00007 0.00004 -0.00003 2.04872 A17 2.03120 -0.00001 -0.00008 0.00007 -0.00002 2.03119 A18 2.20323 0.00001 0.00015 -0.00011 0.00004 2.20327 A19 2.10289 0.00001 -0.00005 0.00008 0.00003 2.10292 A20 2.07505 -0.00000 -0.00003 -0.00000 -0.00003 2.07502 A21 2.10524 -0.00001 0.00008 -0.00007 0.00000 2.10524 A22 2.12751 -0.00001 0.00009 -0.00010 -0.00000 2.12751 A23 2.08098 -0.00000 -0.00003 0.00001 -0.00002 2.08096 A24 2.07469 0.00001 -0.00006 0.00008 0.00002 2.07471 A25 2.37866 0.00006 -0.00015 0.00022 0.00008 2.37874 A26 1.93897 -0.00004 0.00008 -0.00017 -0.00010 1.93888 A27 1.96555 -0.00002 0.00007 -0.00005 0.00002 1.96557 A28 2.31567 0.00005 -0.00015 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2.08468 0.00001 -0.00005 0.00009 0.00004 2.08472 A48 2.08634 -0.00001 0.00004 -0.00007 -0.00004 2.08630 A49 2.05633 0.00000 -0.00001 0.00001 0.00000 2.05633 A50 2.12177 -0.00010 0.00004 -0.00032 -0.00028 2.12150 A51 2.10508 0.00010 -0.00003 0.00031 0.00028 2.10536 A52 2.11835 0.00000 -0.00001 0.00001 0.00000 2.11835 A53 2.08223 -0.00000 0.00001 -0.00001 0.00001 2.08223 A54 2.08261 -0.00000 -0.00001 -0.00000 -0.00001 2.08260 A55 2.11136 -0.00001 0.00002 -0.00003 -0.00001 2.11136 A56 2.09335 0.00001 -0.00005 0.00007 0.00002 2.09337 A57 2.07847 -0.00000 0.00003 -0.00004 -0.00001 2.07845 A58 1.94084 -0.00000 -0.00019 0.00006 -0.00012 1.94071 A59 1.94475 0.00002 -0.00001 0.00007 0.00006 1.94481 A60 1.93960 -0.00000 0.00021 -0.00008 0.00013 1.93973 A61 1.88407 -0.00002 -0.00027 0.00001 -0.00026 1.88381 A62 1.86899 0.00002 0.00004 0.00006 0.00010 1.86909 A63 1.88249 -0.00001 0.00022 -0.00013 0.00009 1.88258 D1 -1.70979 -0.00000 -0.00292 -0.00004 -0.00296 -1.71275 D2 1.41355 0.00000 -0.00283 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-0.00004 3.14028 D21 -3.13623 0.00000 -0.00005 0.00002 -0.00003 -3.13626 D22 0.00201 -0.00000 -0.00004 -0.00002 -0.00006 0.00195 D23 -0.00179 -0.00000 0.00005 -0.00002 0.00003 -0.00176 D24 3.13704 0.00000 0.00012 0.00011 0.00023 3.13727 D25 -3.13966 0.00000 0.00004 0.00002 0.00006 -3.13960 D26 -0.00084 0.00001 0.00011 0.00016 0.00027 -0.00057 D27 3.14014 0.00000 0.00037 0.00078 0.00115 3.14129 D28 -0.00043 0.00000 0.00023 0.00070 0.00093 0.00049 D29 -0.00513 0.00000 0.00038 0.00074 0.00111 -0.00402 D30 3.13747 0.00000 0.00024 0.00066 0.00089 3.13836 D31 -0.00192 -0.00000 -0.00002 0.00000 -0.00002 -0.00194 D32 3.13754 0.00000 -0.00000 0.00008 0.00008 3.13763 D33 -3.14070 -0.00000 -0.00009 -0.00013 -0.00022 -3.14092 D34 -0.00123 -0.00000 -0.00007 -0.00005 -0.00012 -0.00135 D35 0.00049 -0.00000 -0.00012 -0.00012 -0.00024 0.00025 D36 -3.14068 -0.00000 -0.00020 -0.00010 -0.00030 -3.14098 D37 3.14106 -0.00000 0.00002 -0.00004 -0.00002 3.14104 D38 -0.00012 -0.00000 -0.00006 -0.00002 -0.00007 -0.00019 D39 -3.14144 0.00000 -0.00040 0.00064 0.00024 -3.14120 D40 -0.00005 0.00000 -0.00044 0.00071 0.00027 0.00022 D41 -0.00026 0.00000 -0.00032 0.00062 0.00030 0.00003 D42 3.14113 0.00000 -0.00037 0.00069 0.00032 3.14145 D43 3.14124 0.00000 -0.00001 0.00049 0.00048 -3.14147 D44 -0.00050 0.00000 -0.00002 0.00063 0.00061 0.00011 D45 -0.00016 -0.00000 0.00003 0.00042 0.00045 0.00029 D46 3.14128 0.00000 0.00003 0.00056 0.00059 -3.14132 D47 3.14140 0.00000 -0.00006 0.00013 0.00008 3.14147 D48 0.00005 -0.00000 -0.00015 0.00002 -0.00012 -0.00008 D49 -0.00005 -0.00000 -0.00005 -0.00001 -0.00006 -0.00011 D50 -3.14139 -0.00000 -0.00014 -0.00012 -0.00026 3.14153 D51 -3.14157 0.00000 -0.00046 -0.00001 -0.00046 3.14116 D52 0.00069 -0.00000 -0.00065 -0.00007 -0.00073 -0.00003 D53 -0.00022 0.00000 -0.00036 0.00010 -0.00026 -0.00048 D54 -3.14115 -0.00000 -0.00056 0.00003 -0.00053 3.14151 D55 -3.14132 -0.00000 -0.00001 -0.00009 -0.00010 -3.14142 D56 -0.00031 0.00000 0.00013 -0.00005 0.00008 -0.00023 D57 -0.00035 0.00000 0.00018 -0.00003 0.00014 -0.00020 D58 3.14066 0.00000 0.00032 0.00001 0.00033 3.14098 D59 3.14125 0.00000 0.00004 0.00010 0.00014 3.14140 D60 0.00048 -0.00000 -0.00023 -0.00002 -0.00025 0.00023 D61 0.00031 0.00000 -0.00015 0.00003 -0.00011 0.00020 D62 -3.14046 -0.00001 -0.00042 -0.00008 -0.00051 -3.14096 D63 -0.00024 0.00000 0.00004 -0.00004 -0.00000 -0.00024 D64 3.14104 0.00000 0.00017 -0.00011 0.00006 3.14110 D65 -3.14124 -0.00000 -0.00010 -0.00008 -0.00019 -3.14142 D66 0.00004 -0.00000 0.00002 -0.00015 -0.00012 -0.00008 D67 0.00084 -0.00000 -0.00028 0.00011 -0.00017 0.00067 D68 -3.13782 -0.00001 -0.00115 0.00016 -0.00099 -3.13881 D69 -3.14044 -0.00000 -0.00041 0.00018 -0.00023 -3.14067 D70 0.00409 -0.00001 -0.00128 0.00022 -0.00105 0.00303 D71 -0.00087 0.00000 0.00031 -0.00011 0.00020 -0.00068 D72 3.14039 0.00000 0.00046 -0.00019 0.00027 3.14066 D73 3.13782 0.00001 0.00117 -0.00016 0.00101 3.13883 D74 -0.00411 0.00001 0.00132 -0.00024 0.00108 -0.00303 D75 -2.14380 0.00001 0.00972 0.00001 0.00973 -2.13406 D76 -0.04093 0.00000 0.00924 0.00011 0.00935 -0.03158 D77 2.05907 -0.00000 0.00965 -0.00006 0.00960 2.06867 D78 1.00081 0.00000 0.00883 0.00006 0.00889 1.00970 D79 3.10367 -0.00001 0.00835 0.00016 0.00851 3.11218 D80 -1.07951 -0.00001 0.00876 -0.00001 0.00875 -1.07075 D81 0.00030 -0.00000 -0.00009 0.00004 -0.00006 0.00025 D82 3.14108 0.00001 0.00017 0.00016 0.00033 3.14141 D83 -3.14096 -0.00000 -0.00024 0.00011 -0.00013 -3.14109 D84 -0.00018 0.00001 0.00003 0.00023 0.00026 0.00008 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.014771 0.001800 NO RMS Displacement 0.002398 0.001200 NO Predicted change in Energy=-1.484764D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538819 0.041600 -0.090133 2 6 0 0.281381 0.000137 1.392937 3 6 0 1.334341 -0.027718 2.309793 4 6 0 1.087326 -0.039051 3.672536 5 6 0 -0.223242 -0.024699 4.185896 6 6 0 -1.280859 -0.000828 3.258983 7 6 0 -1.022468 0.009990 1.897526 8 1 0 -1.858238 0.024657 1.205733 9 1 0 -2.296011 0.006480 3.626070 10 6 0 -0.350250 -0.040571 5.638159 11 6 0 -1.368694 -0.035240 6.532913 12 6 0 -2.835698 -0.010026 6.378273 13 6 0 -3.583890 -0.013177 7.661346 14 6 0 -4.926068 0.007864 7.680174 15 6 0 -5.809323 0.008159 8.839718 16 6 0 -7.194649 0.033052 8.635707 17 6 0 -8.082288 0.034722 9.704543 18 6 0 -7.622524 0.011320 11.019830 19 6 0 -6.236619 -0.013089 11.227986 20 6 0 -5.349407 -0.014854 10.167572 21 1 0 -4.285812 -0.033923 10.371001 22 1 0 -5.852228 -0.030722 12.242465 23 6 0 -8.573976 0.009273 12.187406 24 1 0 -8.389903 0.860340 12.848882 25 1 0 -9.611743 0.059931 11.855835 26 1 0 -8.457876 -0.896636 12.789255 27 1 0 -9.149186 0.054787 9.511448 28 1 0 -7.577335 0.051721 7.621342 29 1 0 -5.414872 0.027034 6.709276 30 1 0 -3.006453 -0.033059 8.578235 31 8 0 -3.427838 0.012246 5.301853 32 1 0 -1.049974 -0.052552 7.570306 33 1 0 0.627008 -0.061373 6.116495 34 1 0 1.924185 -0.062591 4.362244 35 1 0 2.357894 -0.042824 1.951425 36 1 0 0.464641 1.065798 -0.469891 37 1 0 1.536604 -0.327147 -0.333450 38 1 0 -0.190730 -0.559030 -0.637341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505819 0.000000 3 C 2.529289 1.396469 0.000000 4 C 3.803293 2.418192 1.384995 0.000000 5 C 4.343910 2.838288 2.438408 1.407598 0.000000 6 C 3.811771 2.433664 2.782257 2.404327 1.406518 7 C 2.527727 1.398116 2.392892 2.757589 2.424170 8 H 2.724965 2.147933 3.378499 3.842593 3.399562 9 H 4.674148 3.410260 3.861763 3.383963 2.147266 10 C 5.797458 4.292147 3.730420 2.435221 1.457893 11 C 6.892695 5.398458 5.014100 3.770121 2.611640 12 C 7.295910 5.879614 5.825982 4.765709 3.410522 13 C 8.779815 7.364336 7.268310 6.142600 4.834547 14 C 9.499673 8.163757 8.248332 7.226637 5.858977 15 C 10.956380 9.620358 9.678489 8.617759 7.270726 16 C 11.659626 10.409122 10.619065 9.655536 8.270712 17 C 13.048341 11.791308 11.973267 10.975991 9.603312 18 C 13.785489 12.455878 12.493666 11.395032 10.072405 19 C 13.191261 11.798843 11.698454 10.522627 9.260231 20 C 11.827717 10.425940 10.315878 9.144267 7.877698 21 H 11.520333 10.073035 9.826965 8.587204 7.400006 22 H 13.890416 12.463320 12.259884 11.027292 9.828216 23 C 15.289932 13.962019 13.990831 12.878126 11.565470 24 H 15.741999 14.393394 14.367393 13.222410 11.938383 25 H 15.676109 14.399643 14.524165 13.470200 12.123494 26 H 15.738470 14.389402 14.368774 13.227279 11.940991 27 H 13.639940 12.443825 12.719079 11.785071 10.394244 28 H 11.195486 10.027717 10.374818 9.522482 8.117316 29 H 9.037621 7.791756 8.056694 7.176680 5.772620 30 H 9.365635 7.901864 7.624689 6.389441 5.199902 31 O 6.693933 5.388699 5.624266 4.800418 3.393547 32 H 7.824030 6.319427 5.775688 4.445317 3.484034 33 H 6.208108 4.736585 3.872006 2.487031 2.109853 34 H 4.664092 3.394042 2.135810 1.084705 2.154989 35 H 2.735712 2.150735 1.084581 2.139294 3.414008 36 H 1.094852 2.153914 3.111077 4.332219 4.831016 37 H 1.091216 2.159423 2.667827 4.041382 4.859322 38 H 1.091987 2.158144 3.360615 4.525356 4.852853 6 7 8 9 10 6 C 0.000000 7 C 1.385802 0.000000 8 H 2.133038 1.085037 0.000000 9 H 1.079509 2.147042 2.459676 0.000000 10 C 2.555013 3.800890 4.682380 2.799411 0.000000 11 C 3.275289 4.648519 5.349962 3.051458 1.355670 12 C 3.485338 4.833766 5.264200 2.804667 2.593483 13 C 4.968391 6.307380 6.682383 4.235855 3.814507 14 C 5.730145 6.976898 7.164513 4.832490 5.011016 15 C 7.186910 8.432557 8.595876 6.286930 6.328810 16 C 7.992698 9.137802 9.147779 7.006698 7.472383 17 C 9.370482 10.525739 10.534167 8.392236 8.736449 18 C 10.022356 11.259537 11.381726 9.112598 9.047157 19 C 9.384281 10.688564 10.936965 8.562588 8.117651 20 C 8.017599 9.333632 9.617920 7.219067 6.745948 21 H 7.720858 9.080260 9.481492 7.032427 6.155362 22 H 10.079745 11.416917 11.737311 9.321498 8.595854 23 C 11.528504 12.763499 12.872394 10.616465 10.513077 24 H 11.968555 13.226277 13.376246 11.087149 10.837075 25 H 11.971349 13.150896 13.173563 11.011441 11.155485 26 H 11.964035 13.218813 13.363457 11.079177 10.844567 27 H 10.050223 11.136308 11.051866 9.033604 9.614194 28 H 7.660193 8.702304 8.594699 6.622434 7.494817 29 H 5.384734 6.515093 6.552758 4.385644 5.177089 30 H 5.592241 6.969212 7.461603 5.003022 3.962262 31 O 2.963614 4.168363 4.386571 2.022205 3.096359 32 H 4.317811 5.673191 6.416154 4.136797 2.054981 33 H 3.436422 4.530514 5.504492 3.840685 1.088243 34 H 3.390178 3.842247 4.927261 4.284481 2.607969 35 H 3.866781 3.381204 4.282099 4.946281 4.574501 36 H 4.253111 2.988459 3.047532 5.051757 6.260700 37 H 4.577133 3.411709 3.744035 5.520692 6.269167 38 H 4.084276 2.727843 2.553076 4.788391 6.298901 11 12 13 14 15 11 C 0.000000 12 C 1.475347 0.000000 13 C 2.486149 1.485287 0.000000 14 C 3.738044 2.462704 1.342475 0.000000 15 C 5.004240 3.860245 2.518248 1.457629 0.000000 16 C 6.194203 4.909003 3.740200 2.461735 1.400488 17 C 7.425393 6.212308 4.940904 3.749735 2.432076 18 C 7.697076 6.667699 5.252674 4.292341 2.835594 19 C 6.763202 5.923343 4.444986 3.782189 2.426285 20 C 5.390477 4.547257 3.065652 2.523268 1.405436 21 H 4.820840 4.247973 2.799170 2.766265 2.160482 22 H 7.259551 6.594590 5.111977 4.655508 3.403239 23 C 9.159223 8.165429 6.736964 5.798481 4.341696 24 H 9.486354 8.571786 7.125401 6.280161 4.843450 25 H 9.812768 8.713402 7.343984 6.276497 4.853663 26 H 9.494226 8.572961 7.129635 6.276504 4.840695 27 H 8.331616 7.048483 5.865153 4.603313 3.407063 28 H 6.303924 4.902260 3.994173 2.652282 2.147604 29 H 4.050498 2.600591 2.064110 1.087171 2.166733 30 H 2.620229 2.206699 1.083750 2.119696 2.815343 31 O 2.399549 1.228742 2.364784 2.810893 4.264736 32 H 1.085387 2.147454 2.535856 3.878121 4.926104 33 H 2.038851 3.472967 4.485594 5.769449 6.989073 34 H 3.944060 5.169490 6.420702 7.611806 8.936439 35 H 5.905722 6.824329 8.240684 9.266997 10.684317 36 H 7.322067 7.677694 9.147229 9.828658 11.276083 37 H 7.461427 8.016534 9.499199 10.300316 11.756788 38 H 7.285225 7.517720 8.982188 9.587797 11.031997 16 17 18 19 20 16 C 0.000000 17 C 1.389358 0.000000 18 C 2.422311 1.393525 0.000000 19 C 2.764030 2.393670 1.401662 0.000000 20 C 2.398713 2.772272 2.427775 1.382616 0.000000 21 H 3.387781 3.855140 3.399510 2.130846 1.083042 22 H 3.849008 3.379127 2.151872 1.085004 2.135008 23 C 3.810206 2.531208 1.506154 2.526702 3.805017 24 H 4.456892 3.265447 2.157577 2.833164 4.147289 25 H 4.026449 2.639684 2.158300 3.433801 4.585121 26 H 4.439823 3.244063 2.157096 2.855205 4.160930 27 H 2.141871 1.084417 2.146580 3.381443 3.856640 28 H 1.084312 2.143593 3.399028 3.848324 3.383989 29 H 2.622743 4.010834 4.843021 4.592998 3.459170 30 H 4.189112 5.199737 5.222209 4.177985 2.831211 31 O 5.030296 6.406878 7.091590 6.558121 5.231480 32 H 6.236941 7.349559 7.423052 6.346769 5.023180 33 H 8.217887 9.419934 9.597019 8.557982 7.220175 34 H 10.070987 11.343682 11.639097 10.664877 9.306410 35 H 11.659179 13.004393 13.485090 12.645993 11.265361 36 H 11.943333 13.327873 14.089991 13.524467 12.170726 37 H 12.522391 13.907383 14.591132 13.935151 12.561295 38 H 11.635930 13.022434 13.836420 13.328047 11.985585 21 22 23 24 25 21 H 0.000000 22 H 2.440501 0.000000 23 C 4.657203 2.722599 0.000000 24 H 4.876799 2.757088 1.093503 0.000000 25 H 5.529836 3.780431 1.090626 1.766264 0.000000 26 H 4.898811 2.799677 1.093788 1.759301 1.765701 27 H 4.939545 4.282021 2.737460 3.516233 2.389590 28 H 4.289764 4.933312 4.673760 5.351757 4.697852 29 H 3.832326 5.550748 6.323778 6.873135 6.640925 30 H 2.202446 4.639506 6.635150 6.929511 7.374359 31 O 5.141450 7.351979 8.596138 9.071880 9.010973 32 H 4.279590 6.700088 8.827913 9.086875 9.575088 33 H 6.499029 8.916779 11.023569 11.290673 11.738261 34 H 8.641184 11.071201 13.093881 13.388624 13.756692 35 H 10.725119 13.164792 14.976108 15.332496 15.536413 36 H 11.887015 14.237597 15.589099 15.994839 15.952079 37 H 12.189002 14.588911 16.096858 16.544472 16.523139 38 H 11.757084 14.079100 15.332186 15.846744 15.659440 26 27 28 29 30 26 H 0.000000 27 H 3.482404 0.000000 28 H 5.327481 2.458297 0.000000 29 H 6.861428 4.668838 2.347067 0.000000 30 H 6.942368 6.213837 4.670738 3.049115 0.000000 31 O 9.065789 7.103261 4.753937 2.435027 3.303679 32 H 9.100930 8.329273 6.528393 4.449723 2.200934 33 H 11.303032 10.349550 8.341979 6.071533 4.388964 34 H 13.397662 12.212602 10.045580 7.705735 6.487422 35 H 15.335203 13.768673 11.439654 9.113611 8.525897 36 H 16.101783 13.895141 11.452938 9.337458 9.753182 37 H 16.505130 14.534579 12.103146 9.901941 10.007196 38 H 15.771277 13.550964 11.096883 9.033710 9.650481 31 32 33 34 35 31 O 0.000000 32 H 3.286991 0.000000 33 H 4.136525 2.219440 0.000000 34 H 5.434392 4.374630 2.181758 0.000000 35 H 6.686037 6.571566 4.510445 2.449600 0.000000 36 H 7.040909 8.257695 6.684112 5.172336 3.267448 37 H 7.517813 8.320765 6.519185 4.719083 2.444587 38 H 6.788171 8.268028 6.821338 5.451162 3.669286 36 37 38 36 H 0.000000 37 H 1.762956 0.000000 38 H 1.760005 1.769124 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.342383 -1.486200 0.018778 2 6 0 -6.065482 -0.688474 -0.006692 3 6 0 -6.084267 0.707866 -0.004118 4 6 0 -4.903961 1.432490 -0.000939 5 6 0 -3.647523 0.797907 -0.001758 6 6 0 -3.633133 -0.608521 -0.008533 7 6 0 -4.820066 -1.323800 -0.012016 8 1 0 -4.778374 -2.407998 -0.021006 9 1 0 -2.682686 -1.120349 -0.013394 10 6 0 -2.480519 1.671720 0.000145 11 6 0 -1.134622 1.509233 0.000490 12 6 0 -0.271712 0.312557 -0.001285 13 6 0 1.183388 0.610475 0.000487 14 6 0 2.092347 -0.377469 -0.000964 15 6 0 3.545443 -0.262606 0.000270 16 6 0 4.317097 -1.431330 -0.001119 17 6 0 5.705514 -1.380231 0.000171 18 6 0 6.379192 -0.160369 0.002610 19 6 0 5.610241 1.011539 0.004550 20 6 0 4.228385 0.965738 0.003273 21 1 0 3.670818 1.894230 0.005024 22 1 0 6.109994 1.974593 0.007353 23 6 0 7.883742 -0.090914 0.000458 24 1 0 8.254909 0.468652 0.863517 25 1 0 8.328621 -1.086270 0.028968 26 1 0 8.253902 0.416520 -0.895012 27 1 0 6.272986 -2.304317 -0.000498 28 1 0 3.816293 -2.393060 -0.002856 29 1 0 1.694692 -1.389301 -0.003402 30 1 0 1.481694 1.652358 0.002975 31 8 0 -0.679107 -0.846679 -0.003820 32 1 0 -0.574004 2.438624 0.002814 33 1 0 -2.775641 2.719178 0.002471 34 1 0 -4.947943 2.516303 -0.000830 35 1 0 -7.033826 1.231935 -0.006790 36 1 0 -7.574847 -1.816925 1.036265 37 1 0 -8.189395 -0.896935 -0.336310 38 1 0 -7.264420 -2.381473 -0.601580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6088095 0.0872992 0.0828909 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1271.0091964283 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.15D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.49D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000091 -0.000000 0.000001 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) = -810.303564896 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000497 0.000003269 -0.000000274 2 6 -0.000002491 0.000000017 0.000021419 3 6 -0.000020519 -0.000003661 0.000003568 4 6 -0.000005807 0.000002011 0.000002601 5 6 0.000003328 -0.000006791 -0.000037228 6 6 0.000049391 0.000007098 0.000024507 7 6 -0.000000786 0.000002019 -0.000002449 8 1 0.000005833 0.000001320 0.000002916 9 1 -0.000003883 -0.000007417 -0.000001635 10 6 -0.000014728 0.000001061 -0.000010653 11 6 -0.000033391 0.000001407 -0.000018393 12 6 -0.000004937 0.000004558 -0.000009040 13 6 0.000029455 -0.000004157 0.000020400 14 6 -0.000040945 0.000002802 -0.000018013 15 6 0.000036702 -0.000001121 0.000073887 16 6 -0.000052332 0.000007151 0.000032040 17 6 0.000010749 0.000004442 -0.000066175 18 6 0.000118160 -0.000018036 0.000064099 19 6 -0.000081429 0.000004143 -0.000004675 20 6 0.000005158 0.000009997 -0.000082630 21 1 -0.000011536 -0.000001925 0.000006135 22 1 -0.000001038 -0.000007224 -0.000006648 23 6 -0.000002355 -0.000010018 0.000000038 24 1 -0.000007992 0.000008146 -0.000005647 25 1 -0.000009188 0.000005911 -0.000000324 26 1 -0.000006799 0.000008537 -0.000010016 27 1 0.000000288 -0.000007428 0.000006031 28 1 0.000006700 -0.000001827 0.000001956 29 1 0.000005753 -0.000000140 0.000012296 30 1 -0.000001994 -0.000002154 -0.000014438 31 8 0.000023866 -0.000001149 0.000019633 32 1 0.000010238 0.000001284 0.000005088 33 1 0.000000123 -0.000000578 -0.000003007 34 1 -0.000002637 0.000001343 -0.000005131 35 1 -0.000002412 0.000001652 0.000000528 36 1 0.000000930 -0.000002044 -0.000001030 37 1 -0.000000497 -0.000000755 -0.000000947 38 1 0.000001518 -0.000001746 0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118160 RMS 0.000023054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071591 RMS 0.000012781 Search for a local minimum. Step number 20 out of a maximum of 196 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 20 DE= -2.04D-07 DEPred=-1.48D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 2.38D-02 DXMaxT set to 9.72D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00003 0.00229 0.00237 0.00237 0.00248 Eigenvalues --- 0.00360 0.01127 0.01205 0.01300 0.01399 Eigenvalues --- 0.01620 0.01760 0.01763 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01767 0.01778 0.01789 Eigenvalues --- 0.01823 0.01923 0.02078 0.03164 0.03267 Eigenvalues --- 0.04967 0.06563 0.06798 0.06820 0.06947 Eigenvalues --- 0.13956 0.15015 0.15729 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16010 0.16049 0.16062 Eigenvalues --- 0.16152 0.16270 0.16556 0.19694 0.20843 Eigenvalues --- 0.21585 0.22046 0.22143 0.22374 0.22984 Eigenvalues --- 0.23009 0.23404 0.23920 0.24166 0.24837 Eigenvalues --- 0.24978 0.25508 0.26068 0.28166 0.28522 Eigenvalues --- 0.28652 0.29470 0.31378 0.33366 0.34331 Eigenvalues --- 0.34611 0.34722 0.34755 0.34793 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34819 0.34826 0.34848 0.34908 Eigenvalues --- 0.34959 0.36120 0.36425 0.38181 0.38281 Eigenvalues --- 0.38631 0.40445 0.41289 0.41692 0.41796 Eigenvalues --- 0.41839 0.41882 0.42443 0.51849 0.60721 Eigenvalues --- 0.66248 0.77107 0.98571 Eigenvalue 1 is 3.00D-05 Eigenvector: D77 D75 D76 D80 D78 1 0.40487 0.40396 0.39295 0.38230 0.38140 D79 D1 D5 D2 D3 1 0.37039 -0.12228 -0.12004 -0.11937 -0.11885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.28588459D-07. 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 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29629 0.84653 0.01228 -0.15510 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00367065 RMS(Int)= 0.00001903 Iteration 2 RMS(Cart)= 0.00001974 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84558 0.00000 -0.00001 -0.00001 -0.00002 2.84556 R2 2.06897 -0.00000 -0.00002 0.00001 -0.00001 2.06896 R3 2.06210 0.00000 -0.00001 0.00000 -0.00001 2.06209 R4 2.06356 -0.00000 0.00005 -0.00002 0.00003 2.06359 R5 2.63894 -0.00002 0.00005 -0.00010 -0.00005 2.63889 R6 2.64206 -0.00002 0.00014 -0.00011 0.00003 2.64209 R7 2.61726 -0.00002 0.00013 -0.00011 0.00001 2.61727 R8 2.04956 -0.00000 0.00001 -0.00002 -0.00001 2.04955 R9 2.65998 -0.00002 0.00011 -0.00015 -0.00004 2.65994 R10 2.04979 -0.00001 0.00004 -0.00004 -0.00000 2.04979 R11 2.65793 -0.00005 0.00037 -0.00039 -0.00002 2.65791 R12 2.75502 -0.00001 0.00011 -0.00013 -0.00002 2.75499 R13 2.61879 -0.00001 -0.00001 -0.00004 -0.00005 2.61873 R14 2.03998 0.00000 -0.00005 0.00006 0.00001 2.03999 R15 2.05042 -0.00001 0.00006 -0.00006 -0.00000 2.05042 R16 2.56185 0.00001 0.00002 -0.00001 0.00000 2.56185 R17 2.05648 -0.00000 0.00000 -0.00001 -0.00000 2.05648 R18 2.78800 -0.00002 0.00023 -0.00031 -0.00008 2.78792 R19 2.05108 0.00001 -0.00011 0.00014 0.00003 2.05111 R20 2.80678 0.00001 0.00003 -0.00005 -0.00003 2.80676 R21 2.32199 -0.00003 0.00015 -0.00015 0.00000 2.32199 R22 2.53691 0.00003 -0.00012 0.00015 0.00003 2.53694 R23 2.04799 -0.00001 0.00011 -0.00013 -0.00002 2.04797 R24 2.75452 0.00000 -0.00006 0.00006 0.00001 2.75453 R25 2.05445 -0.00001 0.00011 -0.00013 -0.00003 2.05443 R26 2.64654 0.00001 0.00003 0.00005 0.00009 2.64663 R27 2.65589 -0.00006 0.00026 -0.00040 -0.00014 2.65574 R28 2.62551 -0.00005 0.00018 -0.00032 -0.00014 2.62537 R29 2.04905 -0.00000 0.00004 -0.00004 -0.00000 2.04905 R30 2.63338 0.00003 0.00000 0.00013 0.00013 2.63351 R31 2.04925 -0.00000 0.00001 -0.00001 0.00000 2.04925 R32 2.64876 -0.00007 0.00028 -0.00045 -0.00017 2.64858 R33 2.84622 0.00000 -0.00001 -0.00000 -0.00001 2.84621 R34 2.61277 0.00002 -0.00006 0.00016 0.00010 2.61287 R35 2.05036 -0.00001 0.00004 -0.00006 -0.00001 2.05035 R36 2.04665 -0.00001 0.00008 -0.00010 -0.00002 2.04663 R37 2.06642 0.00000 0.00016 -0.00004 0.00013 2.06655 R38 2.06098 0.00001 -0.00001 0.00004 0.00003 2.06101 R39 2.06696 -0.00001 -0.00014 -0.00000 -0.00014 2.06682 A1 1.93456 0.00000 -0.00002 0.00008 0.00006 1.93462 A2 1.94618 0.00000 0.00001 0.00002 0.00003 1.94621 A3 1.94355 -0.00000 -0.00001 -0.00003 -0.00004 1.94351 A4 1.87625 -0.00000 0.00012 -0.00005 0.00006 1.87631 A5 1.87073 0.00000 -0.00008 0.00001 -0.00006 1.87067 A6 1.88945 -0.00000 -0.00002 -0.00003 -0.00005 1.88940 A7 2.11563 -0.00000 0.00011 -0.00002 0.00009 2.11572 A8 2.11145 0.00000 -0.00008 0.00000 -0.00008 2.11137 A9 2.05597 -0.00000 -0.00003 0.00002 -0.00001 2.05596 A10 2.10794 0.00000 -0.00008 0.00009 0.00001 2.10796 A11 2.08855 -0.00000 0.00004 -0.00003 0.00001 2.08856 A12 2.08669 -0.00000 0.00004 -0.00006 -0.00002 2.08667 A13 2.12330 -0.00001 0.00015 -0.00016 -0.00001 2.12329 A14 2.08084 0.00000 -0.00004 0.00003 -0.00001 2.08083 A15 2.07905 0.00001 -0.00011 0.00013 0.00002 2.07906 A16 2.04872 0.00001 -0.00011 0.00010 -0.00001 2.04871 A17 2.03119 0.00000 -0.00013 0.00015 0.00001 2.03120 A18 2.20327 -0.00001 0.00024 -0.00024 -0.00000 2.20327 A19 2.10292 0.00001 -0.00010 0.00013 0.00003 2.10295 A20 2.07502 -0.00000 -0.00003 0.00001 -0.00002 2.07500 A21 2.10524 -0.00001 0.00013 -0.00014 -0.00000 2.10524 A22 2.12751 -0.00001 0.00016 -0.00017 -0.00002 2.12749 A23 2.08096 0.00000 -0.00004 0.00003 -0.00001 2.08096 A24 2.07471 0.00001 -0.00012 0.00015 0.00002 2.07474 A25 2.37874 0.00003 -0.00029 0.00036 0.00007 2.37881 A26 1.93888 -0.00002 0.00018 -0.00026 -0.00008 1.93880 A27 1.96557 -0.00001 0.00011 -0.00010 0.00000 1.96558 A28 2.31568 0.00003 -0.00025 0.00026 0.00001 2.31569 A29 1.99343 -0.00002 0.00038 -0.00049 -0.00011 1.99331 A30 1.97408 -0.00001 -0.00012 0.00023 0.00010 1.97418 A31 1.99358 -0.00000 -0.00000 0.00004 0.00004 1.99363 A32 2.17890 -0.00001 0.00015 -0.00023 -0.00008 2.17882 A33 2.11070 0.00001 -0.00015 0.00019 0.00004 2.11073 A34 2.11263 0.00000 0.00007 -0.00006 0.00001 2.11264 A35 2.05160 -0.00001 0.00012 -0.00014 -0.00002 2.05158 A36 2.11896 0.00001 -0.00019 0.00020 0.00001 2.11896 A37 2.23569 0.00001 -0.00001 -0.00006 -0.00006 2.23563 A38 2.02335 -0.00000 0.00001 -0.00002 -0.00000 2.02335 A39 2.02414 -0.00000 -0.00001 0.00007 0.00007 2.02421 A40 2.07546 -0.00002 0.00013 -0.00016 -0.00004 2.07543 A41 2.15711 0.00001 -0.00008 0.00010 0.00002 2.15713 A42 2.05062 0.00000 -0.00005 0.00006 0.00001 2.05063 A43 2.11756 -0.00000 0.00001 -0.00003 -0.00001 2.11754 A44 2.07795 -0.00000 0.00004 -0.00009 -0.00005 2.07790 A45 2.08768 0.00001 -0.00005 0.00011 0.00006 2.08774 A46 2.11216 -0.00000 0.00003 -0.00003 0.00000 2.11216 A47 2.08472 0.00001 -0.00011 0.00016 0.00005 2.08478 A48 2.08630 -0.00001 0.00008 -0.00013 -0.00005 2.08625 A49 2.05633 -0.00000 -0.00002 0.00002 -0.00000 2.05633 A50 2.12150 -0.00005 0.00033 -0.00057 -0.00024 2.12125 A51 2.10536 0.00005 -0.00030 0.00055 0.00025 2.10560 A52 2.11835 0.00000 -0.00002 0.00002 0.00000 2.11835 A53 2.08223 0.00000 0.00003 -0.00000 0.00002 2.08226 A54 2.08260 -0.00000 -0.00001 -0.00002 -0.00003 2.08258 A55 2.11136 -0.00000 0.00005 -0.00005 0.00000 2.11136 A56 2.09337 0.00001 -0.00010 0.00015 0.00005 2.09342 A57 2.07845 -0.00001 0.00006 -0.00010 -0.00005 2.07841 A58 1.94071 -0.00000 -0.00028 0.00011 -0.00018 1.94054 A59 1.94481 -0.00000 -0.00006 0.00006 -0.00000 1.94481 A60 1.93973 0.00000 0.00033 -0.00008 0.00024 1.93998 A61 1.88381 -0.00001 -0.00032 -0.00003 -0.00035 1.88346 A62 1.86909 0.00001 -0.00006 0.00013 0.00007 1.86916 A63 1.88258 -0.00000 0.00040 -0.00019 0.00021 1.88279 D1 -1.71275 -0.00000 -0.00459 -0.00014 -0.00473 -1.71748 D2 1.41072 0.00000 -0.00453 -0.00002 -0.00455 1.40617 D3 0.37690 0.00000 -0.00445 -0.00014 -0.00459 0.37231 D4 -2.78281 0.00000 -0.00439 -0.00002 -0.00441 -2.78722 D5 2.48947 -0.00000 -0.00447 -0.00019 -0.00466 2.48480 D6 -0.67025 -0.00000 -0.00442 -0.00007 -0.00448 -0.67473 D7 3.11912 0.00000 0.00009 0.00014 0.00023 3.11935 D8 -0.02478 0.00000 0.00010 0.00018 0.00027 -0.02451 D9 -0.00491 0.00000 0.00003 0.00002 0.00005 -0.00485 D10 3.13437 0.00000 0.00004 0.00006 0.00010 3.13447 D11 -3.11882 -0.00000 -0.00009 -0.00016 -0.00026 -3.11907 D12 0.02481 -0.00000 -0.00005 -0.00019 -0.00024 0.02457 D13 0.00525 -0.00000 -0.00003 -0.00005 -0.00008 0.00517 D14 -3.13431 0.00000 0.00001 -0.00007 -0.00007 -3.13437 D15 0.00132 0.00000 0.00002 0.00002 0.00004 0.00136 D16 3.13965 0.00000 0.00002 0.00003 0.00005 3.13969 D17 -3.13796 0.00000 0.00002 -0.00002 -0.00000 -3.13796 D18 0.00036 0.00000 0.00001 -0.00001 -0.00000 0.00036 D19 0.00207 -0.00000 -0.00008 -0.00004 -0.00011 0.00196 D20 3.14028 -0.00000 -0.00004 0.00000 -0.00004 3.14025 D21 -3.13626 -0.00000 -0.00007 -0.00004 -0.00011 -3.13637 D22 0.00195 -0.00000 -0.00003 -0.00000 -0.00004 0.00192 D23 -0.00176 0.00000 0.00007 0.00001 0.00008 -0.00168 D24 3.13727 -0.00000 0.00003 -0.00001 0.00002 3.13729 D25 -3.13960 -0.00000 0.00003 -0.00003 0.00000 -3.13960 D26 -0.00057 -0.00000 -0.00001 -0.00006 -0.00006 -0.00064 D27 3.14129 -0.00000 -0.00024 -0.00020 -0.00044 3.14085 D28 0.00049 -0.00000 -0.00036 -0.00026 -0.00062 -0.00013 D29 -0.00402 -0.00000 -0.00020 -0.00016 -0.00036 -0.00438 D30 3.13836 -0.00000 -0.00032 -0.00022 -0.00054 3.13782 D31 -0.00194 0.00000 -0.00002 0.00003 0.00001 -0.00193 D32 3.13763 -0.00000 -0.00006 0.00006 -0.00000 3.13762 D33 -3.14092 0.00000 0.00002 0.00006 0.00008 -3.14084 D34 -0.00135 0.00000 -0.00002 0.00008 0.00006 -0.00129 D35 0.00025 -0.00000 -0.00007 -0.00020 -0.00027 -0.00002 D36 -3.14098 -0.00000 -0.00017 -0.00010 -0.00027 -3.14125 D37 3.14104 -0.00000 0.00005 -0.00013 -0.00009 3.14096 D38 -0.00019 -0.00000 -0.00005 -0.00004 -0.00009 -0.00028 D39 -3.14120 -0.00000 -0.00100 -0.00000 -0.00100 3.14098 D40 0.00022 -0.00000 -0.00111 0.00002 -0.00109 -0.00087 D41 0.00003 -0.00000 -0.00090 -0.00010 -0.00100 -0.00097 D42 3.14145 -0.00000 -0.00102 -0.00007 -0.00109 3.14037 D43 -3.14147 -0.00000 -0.00036 -0.00027 -0.00063 3.14109 D44 0.00011 -0.00000 -0.00046 -0.00011 -0.00057 -0.00046 D45 0.00029 -0.00000 -0.00026 -0.00029 -0.00055 -0.00026 D46 -3.14132 -0.00000 -0.00035 -0.00014 -0.00049 3.14138 D47 3.14147 -0.00000 -0.00015 0.00016 0.00000 3.14148 D48 -0.00008 0.00000 -0.00018 0.00008 -0.00010 -0.00018 D49 -0.00011 -0.00000 -0.00005 -0.00000 -0.00006 -0.00016 D50 3.14153 0.00000 -0.00008 -0.00009 -0.00016 3.14137 D51 3.14116 0.00000 -0.00068 0.00042 -0.00026 3.14089 D52 -0.00003 0.00000 -0.00079 0.00028 -0.00052 -0.00055 D53 -0.00048 0.00000 -0.00066 0.00050 -0.00016 -0.00064 D54 3.14151 -0.00000 -0.00077 0.00036 -0.00041 3.14110 D55 -3.14142 -0.00000 0.00013 -0.00020 -0.00008 -3.14149 D56 -0.00023 0.00000 0.00024 -0.00009 0.00015 -0.00009 D57 -0.00020 0.00000 0.00023 -0.00007 0.00016 -0.00004 D58 3.14098 0.00000 0.00034 0.00005 0.00038 3.14137 D59 3.14140 0.00000 -0.00010 0.00021 0.00011 3.14151 D60 0.00023 -0.00000 -0.00029 0.00001 -0.00028 -0.00005 D61 0.00020 -0.00000 -0.00021 0.00007 -0.00014 0.00006 D62 -3.14096 -0.00000 -0.00040 -0.00013 -0.00053 -3.14149 D63 -0.00024 0.00000 0.00008 -0.00001 0.00007 -0.00017 D64 3.14110 0.00000 0.00027 -0.00008 0.00019 3.14129 D65 -3.14142 -0.00000 -0.00003 -0.00013 -0.00016 -3.14158 D66 -0.00008 0.00000 0.00016 -0.00019 -0.00004 -0.00012 D67 0.00067 -0.00000 -0.00040 0.00008 -0.00032 0.00035 D68 -3.13881 -0.00001 -0.00136 -0.00006 -0.00142 -3.14023 D69 -3.14067 -0.00000 -0.00059 0.00015 -0.00044 -3.14111 D70 0.00303 -0.00001 -0.00154 0.00000 -0.00154 0.00149 D71 -0.00068 0.00000 0.00043 -0.00008 0.00035 -0.00033 D72 3.14066 0.00000 0.00065 -0.00017 0.00048 3.14113 D73 3.13883 0.00001 0.00137 0.00007 0.00144 3.14026 D74 -0.00303 0.00001 0.00160 -0.00003 0.00157 -0.00146 D75 -2.13406 0.00001 0.01534 0.00012 0.01546 -2.11860 D76 -0.03158 -0.00000 0.01470 0.00019 0.01489 -0.01669 D77 2.06867 -0.00000 0.01539 -0.00007 0.01532 2.08399 D78 1.00970 0.00000 0.01436 -0.00004 0.01433 1.02403 D79 3.11218 -0.00001 0.01372 0.00004 0.01376 3.12594 D80 -1.07075 -0.00001 0.01441 -0.00022 0.01419 -1.05656 D81 0.00025 -0.00000 -0.00012 0.00000 -0.00012 0.00013 D82 3.14141 0.00000 0.00006 0.00020 0.00027 -3.14150 D83 -3.14109 -0.00000 -0.00035 0.00010 -0.00025 -3.14134 D84 0.00008 0.00000 -0.00016 0.00030 0.00014 0.00022 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.023234 0.001800 NO RMS Displacement 0.003671 0.001200 NO Predicted change in Energy=-1.373227D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538842 0.040957 -0.090151 2 6 0 0.281481 -0.000070 1.392933 3 6 0 1.334380 -0.027745 2.309822 4 6 0 1.087321 -0.038944 3.672564 5 6 0 -0.223250 -0.024684 4.185864 6 6 0 -1.280815 -0.000909 3.258904 7 6 0 -1.022401 0.009809 1.897479 8 1 0 -1.858140 0.024403 1.205649 9 1 0 -2.295982 0.006345 3.625967 10 6 0 -0.350331 -0.040447 5.638109 11 6 0 -1.368751 -0.034734 6.532892 12 6 0 -2.835704 -0.008743 6.378315 13 6 0 -3.583919 -0.013072 7.661354 14 6 0 -4.926091 0.009220 7.680204 15 6 0 -5.809284 0.008650 8.839801 16 6 0 -7.194629 0.035485 8.635854 17 6 0 -8.082185 0.036352 9.704665 18 6 0 -7.622383 0.010261 11.019960 19 6 0 -6.236597 -0.016407 11.228010 20 6 0 -5.349384 -0.017355 10.167525 21 1 0 -4.285835 -0.038496 10.370930 22 1 0 -5.852178 -0.036608 12.242422 23 6 0 -8.574054 0.009151 12.187353 24 1 0 -8.398118 0.867691 12.841456 25 1 0 -9.612173 0.047636 11.855198 26 1 0 -8.449759 -0.890331 12.797016 27 1 0 -9.149081 0.057794 9.511695 28 1 0 -7.577266 0.056110 7.621510 29 1 0 -5.414857 0.030384 6.709344 30 1 0 -3.006505 -0.034797 8.578204 31 8 0 -3.427770 0.015101 5.301886 32 1 0 -1.049891 -0.052379 7.570251 33 1 0 0.626931 -0.061741 6.116411 34 1 0 1.924166 -0.062304 4.362295 35 1 0 2.357951 -0.042773 1.951514 36 1 0 0.460013 1.064363 -0.471090 37 1 0 1.538265 -0.323599 -0.333029 38 1 0 -0.187973 -0.563576 -0.636734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505807 0.000000 3 C 2.529322 1.396441 0.000000 4 C 3.803319 2.418183 1.385002 0.000000 5 C 4.343892 2.838278 2.438392 1.407578 0.000000 6 C 3.811701 2.433643 2.782215 2.404294 1.406508 7 C 2.527671 1.398132 2.392875 2.757577 2.424157 8 H 2.724866 2.147942 3.378477 3.842581 3.399553 9 H 4.674073 3.410249 3.861726 3.383927 2.147246 10 C 5.797432 4.292125 3.730403 2.435203 1.457880 11 C 6.892702 5.398486 5.014109 3.770117 2.611669 12 C 7.295963 5.879707 5.826028 4.765724 3.410574 13 C 8.779857 7.364414 7.268340 6.142605 4.834590 14 C 9.499732 8.163864 8.248386 7.226660 5.859034 15 C 10.956450 9.620465 9.678527 8.617759 7.270765 16 C 11.659750 10.409294 10.619165 9.655593 8.270801 17 C 13.048392 11.791401 11.973283 10.975962 9.603320 18 C 13.785540 12.455956 12.493661 11.394981 10.072401 19 C 13.191309 11.798913 11.698457 10.522597 9.260250 20 C 11.827701 10.425949 10.315828 9.144187 7.877663 21 H 11.520331 10.073047 9.826922 8.587136 7.399988 22 H 13.890411 12.463328 12.259822 11.027199 9.828179 23 C 15.289963 13.962095 13.990855 12.878125 11.565504 24 H 15.741003 14.392954 14.367972 13.223619 11.939182 25 H 15.675921 14.399502 14.524011 13.470047 12.123357 26 H 15.739801 14.390283 14.368531 13.226352 11.940550 27 H 13.640073 12.444001 12.719169 11.785107 10.394313 28 H 11.195586 10.027873 10.374897 9.522514 8.117373 29 H 9.037686 7.791882 8.056759 7.176709 5.772674 30 H 9.365661 7.901910 7.624693 6.389424 5.199929 31 O 6.693933 5.388756 5.624265 4.800381 3.393529 32 H 7.823972 6.319379 5.775593 4.445202 3.483989 33 H 6.208036 4.736495 3.871920 2.486939 2.109785 34 H 4.664124 3.394024 2.135810 1.084704 2.154980 35 H 2.735793 2.150713 1.084578 2.139283 3.413978 36 H 1.094847 2.153943 3.112987 4.333667 4.831158 37 H 1.091209 2.159426 2.667164 4.040935 4.859288 38 H 1.092005 2.158118 3.359593 4.524563 4.852742 6 7 8 9 10 6 C 0.000000 7 C 1.385773 0.000000 8 H 2.133026 1.085036 0.000000 9 H 1.079515 2.147019 2.459669 0.000000 10 C 2.554991 3.800857 4.682350 2.799368 0.000000 11 C 3.275344 4.648547 5.350002 3.051501 1.355672 12 C 3.485466 4.833870 5.264334 2.804808 2.593451 13 C 4.968501 6.307467 6.682503 4.235977 3.814493 14 C 5.730274 6.977013 7.164665 4.832631 5.011007 15 C 7.187040 8.432680 8.596050 6.287079 6.328777 16 C 7.992879 9.137984 9.148015 7.006894 7.472393 17 C 9.370585 10.525845 10.534332 8.392355 8.736380 18 C 10.022456 11.259637 11.381890 9.112722 9.047079 19 C 9.384385 10.688654 10.937106 8.562711 8.117617 20 C 8.017642 9.333658 9.617991 7.219128 6.745863 21 H 7.720912 9.080292 9.481563 7.032499 6.155305 22 H 10.079794 11.416950 11.737395 9.321571 8.595772 23 C 11.528601 12.763579 12.872512 10.616568 10.513071 24 H 11.968115 13.225271 13.374395 11.086172 10.838809 25 H 11.971222 13.150733 13.173400 11.011294 11.155342 26 H 11.964967 13.220280 13.365851 11.080665 10.843108 27 H 10.050396 11.136495 11.052120 9.033793 9.614173 28 H 7.660345 8.702467 8.594922 6.622598 7.494784 29 H 5.384870 6.515223 6.552933 4.385792 5.177063 30 H 5.592327 6.969271 7.461690 5.003118 3.962254 31 O 2.963689 4.168431 4.386683 2.022307 3.096250 32 H 4.317834 5.673179 6.416177 4.136855 2.054921 33 H 3.436356 4.530430 5.504415 3.840620 1.088240 34 H 3.390154 3.842235 4.927248 4.284453 2.607972 35 H 3.866735 3.381193 4.282085 4.946241 4.574471 36 H 4.251839 2.986596 3.044142 5.049830 6.260956 37 H 4.577480 3.412233 3.744890 5.521228 6.269088 38 H 4.084959 2.728970 2.555299 4.789482 6.298705 11 12 13 14 15 11 C 0.000000 12 C 1.475304 0.000000 13 C 2.486135 1.485272 0.000000 14 C 3.738038 2.462713 1.342489 0.000000 15 C 5.004203 3.860233 2.518226 1.457634 0.000000 16 C 6.194210 4.909039 3.740219 2.461752 1.400534 17 C 7.425321 6.212262 4.940846 3.749681 2.432043 18 C 7.696995 6.667648 5.252616 4.292314 2.835564 19 C 6.763165 5.923316 4.444969 3.782196 2.426266 20 C 5.390390 4.547172 3.065580 2.523221 1.405359 21 H 4.820781 4.247910 2.799131 2.766262 2.160434 22 H 7.259467 6.594516 5.111922 4.655488 3.403192 23 C 9.159216 8.165408 6.736958 5.798450 4.341665 24 H 9.488116 8.572092 7.126409 6.279368 4.842855 25 H 9.812631 8.713206 7.343831 6.276258 4.853462 26 H 9.492733 8.572895 7.128886 6.277515 4.841469 27 H 8.331588 7.048491 5.865135 4.603299 3.407066 28 H 6.303888 4.902259 3.994145 2.652239 2.147614 29 H 4.050476 2.600604 2.064109 1.087157 2.166770 30 H 2.620218 2.206664 1.083741 2.119705 2.815296 31 O 2.399463 1.228743 2.364797 2.810943 4.264797 32 H 1.085402 2.147497 2.535969 3.878248 4.926186 33 H 2.038855 3.472930 4.485585 5.769448 6.989039 34 H 3.944053 5.169485 6.420686 7.611810 8.936406 35 H 5.905709 6.824352 8.240690 9.267031 10.684329 36 H 7.321759 7.676435 9.146086 9.826853 11.274365 37 H 7.461572 8.017037 9.499650 10.300999 11.757452 38 H 7.285427 7.518593 8.982971 9.589021 11.033191 16 17 18 19 20 16 C 0.000000 17 C 1.389285 0.000000 18 C 2.422308 1.393592 0.000000 19 C 2.764017 2.393649 1.401570 0.000000 20 C 2.398695 2.772242 2.427742 1.382670 0.000000 21 H 3.387779 3.855099 3.399437 2.130856 1.083032 22 H 3.848988 3.379122 2.151798 1.084997 2.135034 23 C 3.810073 2.531089 1.506148 2.526795 3.805115 24 H 4.452869 3.260428 2.157498 2.838487 4.150661 25 H 4.026021 2.639277 2.158305 3.433945 4.585175 26 H 4.443845 3.249075 2.157207 2.850195 4.157961 27 H 2.141840 1.084419 2.146608 3.381390 3.856612 28 H 1.084310 2.143564 3.399059 3.848310 3.383939 29 H 2.622795 4.010813 4.843035 4.593015 3.459130 30 H 4.189110 5.199663 5.222119 4.177954 2.831135 31 O 5.030406 6.406910 7.091627 6.558159 5.231453 32 H 6.237069 7.349609 7.423077 6.346843 5.023216 33 H 8.217897 9.419866 9.596935 8.557950 7.220099 34 H 10.071012 11.343620 11.639002 10.664812 9.306302 35 H 11.659259 13.004386 13.485051 12.645961 11.265279 36 H 11.941045 13.325612 14.088311 13.523372 12.169607 37 H 12.523308 13.908196 14.591755 13.935583 12.561653 38 H 11.637568 13.023941 13.837567 13.328819 11.986265 21 22 23 24 25 21 H 0.000000 22 H 2.440475 0.000000 23 C 4.657304 2.722817 0.000000 24 H 4.882166 2.767382 1.093569 0.000000 25 H 5.529950 3.780820 1.090642 1.766104 0.000000 26 H 4.893852 2.789954 1.093712 1.759341 1.765789 27 H 4.939506 4.281979 2.737182 3.508159 2.388841 28 H 4.289729 4.933290 4.673619 5.346054 4.697343 29 H 3.832316 5.550738 6.323730 6.870497 6.640600 30 H 2.202399 4.639434 6.635170 6.932480 7.374302 31 O 5.141435 7.351971 8.596158 9.070633 9.010760 32 H 4.279641 6.700104 8.828048 9.090025 9.575147 33 H 6.498979 8.916698 11.023587 11.293430 11.738180 34 H 8.641086 11.071070 13.093863 13.390691 13.756555 35 H 10.725040 13.164690 14.976109 15.333388 15.536248 36 H 11.886495 14.236899 15.587303 15.991530 15.950550 37 H 12.189182 14.589140 16.097505 16.544423 16.523406 38 H 11.757417 14.079545 15.333349 15.846659 15.660061 26 27 28 29 30 26 H 0.000000 27 H 3.490175 0.000000 28 H 5.333185 2.458334 0.000000 29 H 6.864263 4.668871 2.347066 0.000000 30 H 6.939692 6.213792 4.670694 3.049106 0.000000 31 O 9.067368 7.103359 4.754014 2.435095 3.303667 32 H 9.098312 8.329359 6.528477 4.449824 2.201049 33 H 11.300590 10.349524 8.341945 6.071512 4.388964 34 H 13.395838 12.212598 10.045582 7.705744 6.487385 35 H 15.334598 13.768742 11.439719 9.113663 8.525872 36 H 16.101165 13.892583 11.450092 9.334979 9.752673 37 H 16.506965 14.535592 12.104205 9.902839 10.007418 38 H 15.774331 13.552792 11.098841 9.035373 9.650846 31 32 33 34 35 31 O 0.000000 32 H 3.286996 0.000000 33 H 4.136418 2.219340 0.000000 34 H 5.434339 4.374483 2.181684 0.000000 35 H 6.686024 6.571430 4.510340 2.449575 0.000000 36 H 7.038683 8.257729 6.685143 5.174430 3.270616 37 H 7.518543 8.320694 6.518772 4.718396 2.443335 38 H 6.789578 8.267940 6.820622 5.450018 3.667696 36 37 38 36 H 0.000000 37 H 1.762988 0.000000 38 H 1.759975 1.769102 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.342417 -1.486182 0.016975 2 6 0 -6.065554 -0.688389 -0.007545 3 6 0 -6.084268 0.707922 -0.003924 4 6 0 -4.903930 1.432504 -0.000147 5 6 0 -3.647538 0.797877 -0.001436 6 6 0 -3.633222 -0.608537 -0.009179 7 6 0 -4.820149 -1.323769 -0.013222 8 1 0 -4.778509 -2.407962 -0.022958 9 1 0 -2.682785 -1.120391 -0.014401 10 6 0 -2.480495 1.671615 0.001133 11 6 0 -1.134593 1.509153 0.001777 12 6 0 -0.271674 0.312537 0.000049 13 6 0 1.183417 0.610434 0.000847 14 6 0 2.092386 -0.377519 0.000045 15 6 0 3.545479 -0.262562 0.000507 16 6 0 4.317192 -1.431302 0.000344 17 6 0 5.705535 -1.380145 0.000882 18 6 0 6.379195 -0.160194 0.001400 19 6 0 5.610245 1.011606 0.001795 20 6 0 4.228336 0.965746 0.001288 21 1 0 3.670783 1.894236 0.001536 22 1 0 6.109931 1.974691 0.002636 23 6 0 7.883755 -0.091048 0.000241 24 1 0 8.254850 0.456835 0.870877 25 1 0 8.328416 -1.086804 0.015954 26 1 0 8.254295 0.428111 -0.888230 27 1 0 6.273097 -2.304178 0.001025 28 1 0 3.816369 -2.393022 -0.000040 29 1 0 1.694733 -1.389340 -0.001032 30 1 0 1.481711 1.652314 0.002141 31 8 0 -0.679127 -0.846683 -0.001639 32 1 0 -0.574091 2.438629 0.004356 33 1 0 -2.775641 2.719065 0.003614 34 1 0 -4.947882 2.516317 0.000816 35 1 0 -7.033792 1.232048 -0.006204 36 1 0 -7.572676 -1.821773 1.033365 37 1 0 -8.190183 -0.895275 -0.333533 38 1 0 -7.265810 -2.378529 -0.607783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6088757 0.0872984 0.0828904 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1271.0120697357 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.15D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.49D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000147 -0.000001 0.000000 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. SCF Done: E(RB3LYP) = -810.303565015 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004484 0.000006002 -0.000010527 2 6 -0.000006617 -0.000000912 0.000021154 3 6 -0.000009686 0.000001823 -0.000000348 4 6 -0.000004202 -0.000004738 0.000010394 5 6 0.000008355 0.000012425 -0.000034401 6 6 0.000021171 -0.000007789 0.000023319 7 6 0.000002736 -0.000003026 -0.000008613 8 1 0.000002871 0.000000535 0.000003064 9 1 -0.000001650 0.000005846 -0.000002837 10 6 -0.000006113 -0.000005758 -0.000009213 11 6 0.000001840 -0.000006097 -0.000003342 12 6 -0.000012159 0.000005500 -0.000021223 13 6 0.000013381 0.000001762 0.000015048 14 6 -0.000013860 0.000003999 -0.000004434 15 6 0.000005121 -0.000003234 0.000027479 16 6 -0.000009005 0.000001060 0.000004797 17 6 0.000005009 0.000001176 -0.000016569 18 6 0.000030701 0.000006890 0.000000597 19 6 -0.000027248 0.000001644 -0.000004360 20 6 -0.000006160 -0.000004237 -0.000025780 21 1 -0.000004724 0.000005359 0.000005274 22 1 0.000002096 -0.000004295 -0.000001203 23 6 -0.000005512 -0.000010115 0.000011595 24 1 -0.000000962 0.000000760 -0.000002698 25 1 0.000003976 0.000003673 -0.000003590 26 1 -0.000001385 0.000003863 0.000002019 27 1 0.000003223 -0.000004399 0.000003573 28 1 0.000002929 0.000001744 0.000001782 29 1 -0.000001313 -0.000003239 0.000007094 30 1 0.000000021 -0.000001682 -0.000008673 31 8 0.000013136 -0.000003361 0.000018358 32 1 -0.000003587 -0.000000006 0.000001019 33 1 -0.000000737 0.000004021 0.000003462 34 1 -0.000002691 -0.000000921 -0.000004404 35 1 -0.000002101 0.000000667 -0.000001947 36 1 -0.000000342 -0.000002668 0.000001216 37 1 -0.000001765 -0.000001045 0.000001639 38 1 0.000000766 -0.000001225 0.000001278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034401 RMS 0.000009329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026255 RMS 0.000005936 Search for a local minimum. Step number 21 out of a maximum of 196 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 20 21 DE= -1.19D-07 DEPred=-1.37D-07 R= 8.70D-01 Trust test= 8.70D-01 RLast= 3.79D-02 DXMaxT set to 9.72D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00002 0.00233 0.00237 0.00237 0.00247 Eigenvalues --- 0.00442 0.01128 0.01206 0.01315 0.01402 Eigenvalues --- 0.01635 0.01760 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01777 0.01779 0.01814 Eigenvalues --- 0.01852 0.01999 0.02063 0.03186 0.03287 Eigenvalues --- 0.04966 0.06526 0.06794 0.06848 0.06947 Eigenvalues --- 0.13971 0.14969 0.15671 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16007 0.16011 0.16046 0.16060 Eigenvalues --- 0.16154 0.16266 0.16865 0.19861 0.20929 Eigenvalues --- 0.21641 0.22068 0.22138 0.22358 0.22988 Eigenvalues --- 0.23011 0.23326 0.23837 0.24180 0.24884 Eigenvalues --- 0.24994 0.25504 0.26240 0.28347 0.28523 Eigenvalues --- 0.28647 0.29385 0.31799 0.33516 0.34209 Eigenvalues --- 0.34613 0.34701 0.34754 0.34789 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34819 0.34830 0.34850 0.34886 Eigenvalues --- 0.35070 0.35783 0.36394 0.38181 0.38336 Eigenvalues --- 0.38627 0.40487 0.41267 0.41631 0.41794 Eigenvalues --- 0.41844 0.41883 0.42462 0.49798 0.60836 Eigenvalues --- 0.65639 0.76284 0.98195 Eigenvalue 1 is 2.27D-05 Eigenvector: D77 D75 D76 D80 D78 1 -0.40457 -0.40390 -0.39228 -0.38256 -0.38189 D79 D1 D5 D2 D3 1 -0.37026 0.12238 0.12019 0.11964 0.11885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.18685732D-08. 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: 1.10034 0.56713 -0.57941 -0.09896 0.01091 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00286426 RMS(Int)= 0.00001415 Iteration 2 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84556 0.00001 -0.00003 0.00004 0.00001 2.84557 R2 2.06896 -0.00000 0.00000 -0.00001 -0.00001 2.06895 R3 2.06209 -0.00000 -0.00001 -0.00001 -0.00002 2.06207 R4 2.06359 -0.00000 0.00002 -0.00000 0.00002 2.06361 R5 2.63889 -0.00001 -0.00003 -0.00001 -0.00005 2.63885 R6 2.64209 -0.00001 0.00003 -0.00002 0.00001 2.64210 R7 2.61727 -0.00001 0.00001 0.00001 0.00002 2.61729 R8 2.04955 -0.00000 -0.00001 0.00000 -0.00001 2.04955 R9 2.65994 -0.00001 -0.00003 -0.00002 -0.00005 2.65989 R10 2.04979 -0.00000 0.00001 -0.00001 -0.00001 2.04978 R11 2.65791 -0.00003 -0.00002 -0.00001 -0.00003 2.65788 R12 2.75499 0.00000 -0.00003 0.00004 0.00000 2.75500 R13 2.61873 -0.00000 -0.00004 0.00001 -0.00003 2.61870 R14 2.03999 0.00000 0.00001 -0.00001 0.00001 2.03999 R15 2.05042 -0.00000 0.00000 -0.00001 -0.00001 2.05042 R16 2.56185 0.00001 -0.00000 0.00001 0.00001 2.56186 R17 2.05648 0.00000 -0.00001 0.00001 0.00000 2.05648 R18 2.78792 0.00000 -0.00010 0.00007 -0.00002 2.78790 R19 2.05111 -0.00000 0.00003 -0.00002 0.00001 2.05112 R20 2.80676 0.00001 -0.00007 0.00009 0.00001 2.80677 R21 2.32199 -0.00002 -0.00001 -0.00001 -0.00002 2.32197 R22 2.53694 0.00002 0.00001 0.00001 0.00002 2.53696 R23 2.04797 -0.00001 -0.00001 -0.00001 -0.00002 2.04796 R24 2.75453 0.00000 0.00001 -0.00001 0.00000 2.75453 R25 2.05443 -0.00001 -0.00002 -0.00000 -0.00002 2.05441 R26 2.64663 -0.00000 0.00005 -0.00004 0.00001 2.64664 R27 2.65574 -0.00002 -0.00009 0.00002 -0.00006 2.65568 R28 2.62537 -0.00001 -0.00008 0.00004 -0.00004 2.62533 R29 2.04905 -0.00000 -0.00000 -0.00000 -0.00001 2.04904 R30 2.63351 0.00000 0.00007 -0.00004 0.00003 2.63354 R31 2.04925 -0.00000 0.00000 -0.00002 -0.00001 2.04924 R32 2.64858 -0.00003 -0.00010 0.00003 -0.00007 2.64851 R33 2.84621 0.00001 -0.00003 0.00005 0.00002 2.84623 R34 2.61287 0.00000 0.00006 -0.00005 0.00002 2.61288 R35 2.05035 -0.00000 -0.00001 0.00001 0.00000 2.05035 R36 2.04663 -0.00000 -0.00002 0.00001 -0.00001 2.04662 R37 2.06655 -0.00000 0.00009 0.00000 0.00009 2.06663 R38 2.06101 -0.00000 0.00002 -0.00003 -0.00001 2.06100 R39 2.06682 -0.00000 -0.00009 0.00000 -0.00008 2.06673 A1 1.93462 0.00000 0.00005 -0.00001 0.00003 1.93465 A2 1.94621 -0.00000 0.00003 -0.00002 0.00000 1.94621 A3 1.94351 -0.00000 -0.00002 -0.00001 -0.00004 1.94347 A4 1.87631 0.00000 0.00004 0.00003 0.00007 1.87638 A5 1.87067 0.00000 -0.00006 0.00002 -0.00004 1.87063 A6 1.88940 0.00000 -0.00003 0.00000 -0.00003 1.88937 A7 2.11572 -0.00000 0.00008 -0.00003 0.00005 2.11577 A8 2.11137 0.00000 -0.00007 0.00001 -0.00006 2.11131 A9 2.05596 0.00000 -0.00001 0.00002 0.00001 2.05597 A10 2.10796 0.00000 0.00001 0.00000 0.00001 2.10797 A11 2.08856 -0.00000 0.00002 -0.00003 -0.00001 2.08854 A12 2.08667 0.00000 -0.00003 0.00003 -0.00000 2.08667 A13 2.12329 -0.00001 0.00000 -0.00003 -0.00003 2.12326 A14 2.08083 0.00000 -0.00000 0.00001 0.00000 2.08083 A15 2.07906 0.00001 0.00000 0.00003 0.00003 2.07909 A16 2.04871 0.00001 -0.00002 0.00004 0.00002 2.04873 A17 2.03120 0.00000 -0.00000 0.00002 0.00002 2.03122 A18 2.20327 -0.00001 0.00002 -0.00006 -0.00005 2.20323 A19 2.10295 0.00000 0.00003 -0.00002 0.00001 2.10296 A20 2.07500 0.00000 -0.00003 0.00003 0.00000 2.07500 A21 2.10524 -0.00000 -0.00000 -0.00001 -0.00002 2.10522 A22 2.12749 -0.00001 -0.00001 -0.00001 -0.00003 2.12746 A23 2.08096 0.00000 -0.00001 0.00002 0.00001 2.08097 A24 2.07474 0.00000 0.00002 -0.00001 0.00002 2.07475 A25 2.37881 0.00001 0.00008 -0.00003 0.00005 2.37886 A26 1.93880 -0.00000 -0.00010 0.00007 -0.00003 1.93877 A27 1.96558 -0.00001 0.00001 -0.00004 -0.00002 1.96555 A28 2.31569 0.00002 0.00003 0.00001 0.00004 2.31573 A29 1.99331 -0.00000 -0.00013 0.00008 -0.00005 1.99326 A30 1.97418 -0.00001 0.00010 -0.00009 0.00001 1.97419 A31 1.99363 -0.00000 0.00004 -0.00003 0.00001 1.99363 A32 2.17882 -0.00000 -0.00005 0.00002 -0.00003 2.17879 A33 2.11073 0.00001 0.00001 0.00001 0.00003 2.11076 A34 2.11264 -0.00000 -0.00001 0.00000 -0.00001 2.11263 A35 2.05158 -0.00000 -0.00001 -0.00001 -0.00002 2.05156 A36 2.11896 0.00001 0.00002 0.00001 0.00003 2.11899 A37 2.23563 0.00002 -0.00009 0.00010 0.00001 2.23564 A38 2.02335 -0.00000 -0.00000 0.00001 0.00000 2.02335 A39 2.02421 -0.00001 0.00009 -0.00010 -0.00001 2.02420 A40 2.07543 -0.00001 -0.00000 -0.00004 -0.00004 2.07538 A41 2.15713 0.00001 -0.00001 0.00004 0.00003 2.15716 A42 2.05063 0.00000 0.00001 0.00000 0.00001 2.05064 A43 2.11754 -0.00000 -0.00001 -0.00000 -0.00002 2.11753 A44 2.07790 -0.00000 -0.00003 0.00001 -0.00002 2.07788 A45 2.08774 0.00000 0.00004 -0.00001 0.00003 2.08778 A46 2.11216 -0.00000 0.00000 -0.00000 -0.00000 2.11216 A47 2.08478 0.00000 0.00004 -0.00000 0.00004 2.08481 A48 2.08625 -0.00000 -0.00004 0.00000 -0.00004 2.08621 A49 2.05633 -0.00000 0.00000 -0.00000 0.00000 2.05633 A50 2.12125 -0.00000 -0.00017 0.00013 -0.00004 2.12121 A51 2.10560 0.00000 0.00016 -0.00012 0.00004 2.10564 A52 2.11835 0.00000 -0.00000 0.00000 0.00000 2.11835 A53 2.08226 0.00000 0.00001 0.00001 0.00003 2.08228 A54 2.08258 -0.00000 -0.00001 -0.00002 -0.00003 2.08255 A55 2.11136 0.00000 -0.00000 0.00000 -0.00000 2.11136 A56 2.09342 0.00001 0.00002 0.00002 0.00004 2.09346 A57 2.07841 -0.00001 -0.00002 -0.00003 -0.00004 2.07837 A58 1.94054 -0.00000 -0.00013 -0.00001 -0.00014 1.94040 A59 1.94481 -0.00001 0.00004 -0.00009 -0.00005 1.94476 A60 1.93998 0.00001 0.00014 0.00005 0.00019 1.94017 A61 1.88346 0.00000 -0.00022 0.00001 -0.00021 1.88325 A62 1.86916 -0.00000 0.00003 -0.00004 -0.00001 1.86915 A63 1.88279 0.00000 0.00013 0.00008 0.00021 1.88300 D1 -1.71748 -0.00000 -0.00353 -0.00003 -0.00356 -1.72104 D2 1.40617 -0.00000 -0.00343 -0.00005 -0.00348 1.40269 D3 0.37231 0.00000 -0.00344 -0.00001 -0.00345 0.36886 D4 -2.78722 0.00000 -0.00334 -0.00003 -0.00337 -2.79059 D5 2.48480 -0.00000 -0.00348 -0.00003 -0.00351 2.48130 D6 -0.67473 -0.00000 -0.00338 -0.00005 -0.00343 -0.67816 D7 3.11935 0.00000 0.00013 -0.00001 0.00012 3.11947 D8 -0.02451 -0.00000 0.00015 -0.00002 0.00012 -0.02439 D9 -0.00485 0.00000 0.00004 0.00000 0.00004 -0.00481 D10 3.13447 -0.00000 0.00005 -0.00000 0.00005 3.13452 D11 -3.11907 0.00000 -0.00013 0.00002 -0.00010 -3.11918 D12 0.02457 -0.00000 -0.00019 0.00004 -0.00014 0.02442 D13 0.00517 0.00000 -0.00003 0.00000 -0.00003 0.00515 D14 -3.13437 -0.00000 -0.00009 0.00002 -0.00007 -3.13444 D15 0.00136 -0.00000 -0.00001 -0.00002 -0.00004 0.00133 D16 3.13969 -0.00000 -0.00000 -0.00002 -0.00002 3.13967 D17 -3.13796 -0.00000 -0.00002 -0.00002 -0.00004 -3.13800 D18 0.00036 -0.00000 -0.00001 -0.00001 -0.00003 0.00034 D19 0.00196 0.00000 -0.00003 0.00003 0.00001 0.00197 D20 3.14025 -0.00000 -0.00003 -0.00001 -0.00005 3.14020 D21 -3.13637 0.00000 -0.00003 0.00003 -0.00000 -3.13638 D22 0.00192 -0.00000 -0.00004 -0.00002 -0.00006 0.00185 D23 -0.00168 -0.00000 0.00003 -0.00003 0.00001 -0.00167 D24 3.13729 0.00000 0.00014 -0.00008 0.00006 3.13735 D25 -3.13960 0.00000 0.00004 0.00003 0.00007 -3.13953 D26 -0.00064 0.00000 0.00015 -0.00002 0.00013 -0.00051 D27 3.14085 0.00000 0.00063 -0.00005 0.00057 3.14143 D28 -0.00013 0.00001 0.00045 0.00012 0.00057 0.00043 D29 -0.00438 0.00000 0.00062 -0.00011 0.00051 -0.00387 D30 3.13782 0.00000 0.00044 0.00006 0.00050 3.13833 D31 -0.00193 -0.00000 -0.00001 0.00001 0.00000 -0.00193 D32 3.13762 0.00000 0.00005 -0.00001 0.00004 3.13767 D33 -3.14084 -0.00000 -0.00012 0.00006 -0.00006 -3.14090 D34 -0.00129 -0.00000 -0.00006 0.00004 -0.00002 -0.00131 D35 -0.00002 0.00000 -0.00020 0.00014 -0.00007 -0.00009 D36 -3.14125 0.00000 -0.00024 0.00020 -0.00003 -3.14129 D37 3.14096 -0.00000 -0.00002 -0.00004 -0.00006 3.14090 D38 -0.00028 0.00000 -0.00006 0.00003 -0.00002 -0.00030 D39 3.14098 0.00000 -0.00002 0.00023 0.00021 3.14119 D40 -0.00087 0.00000 -0.00002 0.00026 0.00024 -0.00063 D41 -0.00097 0.00000 0.00001 0.00017 0.00018 -0.00079 D42 3.14037 0.00000 0.00001 0.00019 0.00021 3.14057 D43 3.14109 0.00000 0.00025 -0.00014 0.00011 3.14120 D44 -0.00046 0.00000 0.00035 -0.00026 0.00010 -0.00036 D45 -0.00026 0.00000 0.00025 -0.00017 0.00008 -0.00018 D46 3.14138 -0.00000 0.00035 -0.00028 0.00007 3.14145 D47 3.14148 0.00000 0.00005 -0.00007 -0.00002 3.14146 D48 -0.00018 0.00000 -0.00009 0.00011 0.00002 -0.00015 D49 -0.00016 0.00000 -0.00005 0.00005 -0.00001 -0.00017 D50 3.14137 0.00000 -0.00019 0.00023 0.00003 3.14140 D51 3.14089 0.00000 -0.00048 0.00048 0.00001 3.14090 D52 -0.00055 0.00000 -0.00062 0.00054 -0.00008 -0.00063 D53 -0.00064 -0.00000 -0.00034 0.00030 -0.00003 -0.00067 D54 3.14110 -0.00000 -0.00048 0.00036 -0.00012 3.14098 D55 -3.14149 0.00000 -0.00002 0.00001 -0.00001 -3.14151 D56 -0.00009 0.00000 0.00010 -0.00001 0.00010 0.00001 D57 -0.00004 -0.00000 0.00012 -0.00005 0.00007 0.00003 D58 3.14137 -0.00000 0.00024 -0.00007 0.00018 3.14154 D59 3.14151 -0.00000 0.00004 -0.00003 0.00001 3.14152 D60 -0.00005 0.00000 -0.00023 0.00016 -0.00007 -0.00012 D61 0.00006 -0.00000 -0.00010 0.00003 -0.00007 -0.00001 D62 -3.14149 0.00000 -0.00037 0.00022 -0.00016 3.14154 D63 -0.00017 0.00000 0.00001 0.00009 0.00010 -0.00007 D64 3.14129 0.00000 0.00006 0.00012 0.00019 3.14147 D65 -3.14158 0.00000 -0.00012 0.00011 -0.00001 -3.14159 D66 -0.00012 0.00000 -0.00006 0.00014 0.00008 -0.00004 D67 0.00035 -0.00000 -0.00015 -0.00011 -0.00025 0.00010 D68 -3.14023 -0.00000 -0.00076 -0.00009 -0.00084 -3.14108 D69 -3.14111 -0.00000 -0.00020 -0.00014 -0.00034 -3.14145 D70 0.00149 -0.00000 -0.00081 -0.00012 -0.00093 0.00056 D71 -0.00033 0.00000 0.00016 0.00009 0.00025 -0.00008 D72 3.14113 0.00000 0.00023 0.00011 0.00034 3.14148 D73 3.14026 0.00000 0.00077 0.00007 0.00084 3.14110 D74 -0.00146 0.00000 0.00084 0.00009 0.00093 -0.00053 D75 -2.11860 0.00000 0.01163 0.00003 0.01165 -2.10695 D76 -0.01669 -0.00000 0.01129 -0.00003 0.01127 -0.00542 D77 2.08399 0.00000 0.01158 0.00005 0.01163 2.09562 D78 1.02403 0.00000 0.01100 0.00005 0.01105 1.03507 D79 3.12594 -0.00000 0.01067 -0.00001 0.01066 3.13660 D80 -1.05656 0.00000 0.01096 0.00007 0.01102 -1.04554 D81 0.00013 -0.00000 -0.00004 -0.00005 -0.00009 0.00004 D82 -3.14150 -0.00000 0.00023 -0.00023 -0.00000 -3.14151 D83 -3.14134 -0.00000 -0.00011 -0.00008 -0.00018 -3.14152 D84 0.00022 -0.00000 0.00016 -0.00026 -0.00010 0.00012 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.018336 0.001800 NO RMS Displacement 0.002864 0.001200 NO Predicted change in Energy=-3.728467D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538876 0.041657 -0.090162 2 6 0 0.281547 0.000404 1.392927 3 6 0 1.334401 -0.028412 2.309797 4 6 0 1.087341 -0.039954 3.672545 5 6 0 -0.223207 -0.024872 4.185810 6 6 0 -1.280741 0.000084 3.258869 7 6 0 -1.022339 0.011115 1.897461 8 1 0 -1.858062 0.026665 1.205635 9 1 0 -2.295906 0.008048 3.625933 10 6 0 -0.350371 -0.041167 5.638042 11 6 0 -1.368794 -0.035571 6.532829 12 6 0 -2.835734 -0.009114 6.378316 13 6 0 -3.583912 -0.013520 7.661383 14 6 0 -4.926090 0.009036 7.680268 15 6 0 -5.809268 0.008417 8.839879 16 6 0 -7.194606 0.035560 8.635895 17 6 0 -8.082165 0.036382 9.704677 18 6 0 -7.622379 0.010052 11.019992 19 6 0 -6.236644 -0.017121 11.228049 20 6 0 -5.349408 -0.018030 10.167572 21 1 0 -4.285882 -0.039570 10.371031 22 1 0 -5.852223 -0.037842 12.242451 23 6 0 -8.574102 0.009976 12.187355 24 1 0 -8.405072 0.874880 12.834938 25 1 0 -9.612444 0.037933 11.854865 26 1 0 -8.442729 -0.883777 12.803844 27 1 0 -9.149058 0.057892 9.511734 28 1 0 -7.577190 0.056362 7.621537 29 1 0 -5.414874 0.030448 6.709432 30 1 0 -3.006458 -0.035535 8.578192 31 8 0 -3.427794 0.015123 5.301903 32 1 0 -1.049886 -0.053726 7.570170 33 1 0 0.626874 -0.062878 6.116361 34 1 0 1.924168 -0.064226 4.362258 35 1 0 2.357956 -0.044061 1.951477 36 1 0 0.457330 1.064711 -0.471458 37 1 0 1.539236 -0.320395 -0.332887 38 1 0 -0.186344 -0.564970 -0.636571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505813 0.000000 3 C 2.529342 1.396417 0.000000 4 C 3.803346 2.418179 1.385010 0.000000 5 C 4.343861 2.838241 2.438356 1.407553 0.000000 6 C 3.811659 2.433615 2.782178 2.404276 1.406492 7 C 2.527642 1.398138 2.392866 2.757586 2.424138 8 H 2.724817 2.147951 3.378465 3.842587 3.399536 9 H 4.674022 3.410226 3.861692 3.383908 2.147236 10 C 5.797409 4.292092 3.730394 2.435200 1.457881 11 C 6.892690 5.398473 5.014111 3.770125 2.611701 12 C 7.296012 5.879765 5.826083 4.765780 3.410664 13 C 8.779913 7.364476 7.268390 6.142648 4.834674 14 C 9.499816 8.163959 8.248461 7.226728 5.859138 15 C 10.956536 9.620561 9.678602 8.617824 7.270870 16 C 11.659797 10.409356 10.619207 9.655630 8.270871 17 C 13.048419 11.791444 11.973310 10.975986 9.603377 18 C 13.785594 12.456024 12.493714 11.395030 10.072488 19 C 13.191400 11.799015 11.698550 10.522686 9.260379 20 C 11.827788 10.426044 10.315912 9.144266 7.877783 21 H 11.520479 10.073200 9.827064 8.587272 7.400169 22 H 13.890494 12.463417 12.259905 11.027277 9.828299 23 C 15.290023 13.962174 13.990927 12.878197 11.565612 24 H 15.739971 14.392418 14.368433 13.224685 11.939845 25 H 15.675874 14.399467 14.523985 13.470035 12.123372 26 H 15.741063 14.391101 14.368331 13.225539 11.940217 27 H 13.640115 12.444061 12.719208 11.785142 10.394380 28 H 11.195582 10.027884 10.374884 9.522495 8.117381 29 H 9.037796 7.792006 8.056858 7.176799 5.772793 30 H 9.365667 7.901918 7.624689 6.389412 5.199964 31 O 6.693993 5.388833 5.624330 4.800446 3.393617 32 H 7.823935 6.319334 5.775551 4.445156 3.483982 33 H 6.208027 4.736464 3.871913 2.486924 2.109766 34 H 4.664150 3.394011 2.135815 1.084699 2.154971 35 H 2.735816 2.150681 1.084575 2.139288 3.413943 36 H 1.094840 2.153968 3.114409 4.334738 4.831197 37 H 1.091200 2.159427 2.666644 4.040586 4.859234 38 H 1.092017 2.158108 3.358815 4.523979 4.852671 6 7 8 9 10 6 C 0.000000 7 C 1.385757 0.000000 8 H 2.133020 1.085033 0.000000 9 H 1.079518 2.146997 2.459654 0.000000 10 C 2.554947 3.800819 4.682303 2.799305 0.000000 11 C 3.275338 4.648531 5.349976 3.051472 1.355677 12 C 3.485547 4.833929 5.264385 2.804875 2.593465 13 C 4.968593 6.307540 6.682578 4.236069 3.814506 14 C 5.730395 6.977115 7.164774 4.832753 5.011029 15 C 7.187162 8.432785 8.596164 6.287205 6.328805 16 C 7.992964 9.138050 9.148089 7.006978 7.472387 17 C 9.370652 10.525891 10.534385 8.392420 8.736370 18 C 10.022550 11.259711 11.381969 9.112817 9.047105 19 C 9.384514 10.688763 10.937215 8.562839 8.117695 20 C 8.017765 9.333762 9.618098 7.219252 6.745928 21 H 7.721094 9.080455 9.481728 7.032682 6.155439 22 H 10.079912 11.417048 11.737495 9.321688 8.595848 23 C 11.528707 12.763661 12.872593 10.616670 10.513128 24 H 11.967559 13.224192 13.372491 11.085084 10.840326 25 H 11.971210 13.150685 13.173332 11.011265 11.155319 26 H 11.965861 13.221656 13.368066 11.082095 10.841815 27 H 10.050476 11.136556 11.052188 9.033871 9.614166 28 H 7.660373 8.702480 8.594946 6.622624 7.494710 29 H 5.385013 6.515351 6.553069 4.385936 5.177084 30 H 5.592367 6.969294 7.461720 5.003164 3.962235 31 O 2.963790 4.168507 4.386753 2.022398 3.096238 32 H 4.317813 5.673147 6.416145 4.136833 2.054896 33 H 3.436310 4.530397 5.504376 3.840560 1.088241 34 H 3.390139 3.842239 4.927250 4.284439 2.608004 35 H 3.866695 3.381177 4.282066 4.946205 4.574473 36 H 4.250842 2.985174 3.041582 5.048312 6.261097 37 H 4.577738 3.412626 3.745548 5.521634 6.269017 38 H 4.085516 2.729850 2.557029 4.790359 6.298575 11 12 13 14 15 11 C 0.000000 12 C 1.475292 0.000000 13 C 2.486135 1.485278 0.000000 14 C 3.738043 2.462722 1.342501 0.000000 15 C 5.004221 3.860247 2.518242 1.457635 0.000000 16 C 6.194194 4.909015 3.740214 2.461725 1.400539 17 C 7.425304 6.212228 4.940832 3.749638 2.432019 18 C 7.697015 6.667645 5.252621 4.292287 2.835536 19 C 6.763239 5.923358 4.445010 3.782193 2.426244 20 C 5.390450 4.547208 3.065613 2.523214 1.405325 21 H 4.820914 4.248014 2.799220 2.766303 2.160424 22 H 7.259540 6.594551 5.111948 4.655473 3.403157 23 C 9.159269 8.165425 6.736986 5.798433 4.341648 24 H 9.489717 8.572453 7.127308 6.278824 4.842464 25 H 9.812607 8.713129 7.343783 6.276146 4.853366 26 H 9.491346 8.572680 7.128138 6.278128 4.841915 27 H 8.331574 7.048465 5.865130 4.603272 3.407057 28 H 6.303802 4.902172 3.994088 2.652172 2.147604 29 H 4.050471 2.600609 2.064114 1.087148 2.166757 30 H 2.620201 2.206648 1.083732 2.119726 2.815342 31 O 2.399423 1.228735 2.364813 2.810970 4.264826 32 H 1.085407 2.147500 2.535985 3.878275 4.926229 33 H 2.038843 3.472919 4.485560 5.769436 6.989031 34 H 3.944083 5.169544 6.420727 7.611872 8.936464 35 H 5.905719 6.824407 8.240737 9.267102 10.684398 36 H 7.321570 7.675726 9.145344 9.825798 11.273287 37 H 7.461623 8.017325 9.499956 10.301438 11.757902 38 H 7.285516 7.519101 8.983518 9.589812 11.034000 16 17 18 19 20 16 C 0.000000 17 C 1.389264 0.000000 18 C 2.422305 1.393610 0.000000 19 C 2.764007 2.393631 1.401530 0.000000 20 C 2.398680 2.772218 2.427717 1.382679 0.000000 21 H 3.387775 3.855069 3.399387 2.130835 1.083027 22 H 3.848978 3.379119 2.151779 1.084998 2.135026 23 C 3.810057 2.531085 1.506158 2.526799 3.805123 24 H 4.449905 3.256668 2.157444 2.842506 4.153218 25 H 4.025881 2.639142 2.158275 3.433942 4.585147 26 H 4.446885 3.252927 2.157321 2.846231 4.155488 27 H 2.141839 1.084413 2.146597 3.381349 3.856583 28 H 1.084308 2.143565 3.399071 3.848297 3.383909 29 H 2.622733 4.010731 4.842976 4.592980 3.459099 30 H 4.189149 5.199705 5.222183 4.178060 2.831227 31 O 5.030387 6.406874 7.091623 6.558192 5.231485 32 H 6.237093 7.349638 7.423140 6.346958 5.023311 33 H 8.217865 9.419831 9.596932 8.557998 7.220129 34 H 10.071046 11.343643 11.639050 10.664903 9.306380 35 H 11.659297 13.004410 13.485102 12.646053 11.265360 36 H 11.939646 13.324194 14.087137 13.522504 12.168792 37 H 12.523807 13.908678 14.592198 13.935980 12.562025 38 H 11.638513 13.024861 13.838379 13.329497 11.986904 21 22 23 24 25 21 H 0.000000 22 H 2.440418 0.000000 23 C 4.657287 2.722857 0.000000 24 H 4.886184 2.775093 1.093616 0.000000 25 H 5.529923 3.780904 1.090636 1.766004 0.000000 26 H 4.889851 2.782354 1.093669 1.759335 1.765883 27 H 4.939471 4.281951 2.737119 3.502096 2.388596 28 H 4.289712 4.933278 4.673615 5.341808 4.697198 29 H 3.832340 5.550696 6.323668 6.868491 6.640417 30 H 2.202547 4.639523 6.635268 6.934968 7.374350 31 O 5.141533 7.351997 8.596160 9.069680 9.010646 32 H 4.279800 6.700216 8.828152 9.092791 9.575198 33 H 6.499071 8.916743 11.023622 11.295784 11.738153 34 H 8.641219 11.071151 13.093942 13.392589 13.756563 35 H 10.725179 13.164771 14.976181 15.334176 15.536225 36 H 11.886002 14.236206 15.586044 15.988696 15.949698 37 H 12.189533 14.589469 16.097988 16.544170 16.523610 38 H 11.757957 14.080101 15.334214 15.846205 15.660487 26 27 28 29 30 26 H 0.000000 27 H 3.496231 0.000000 28 H 5.337539 2.458376 0.000000 29 H 6.866263 4.668809 2.346959 0.000000 30 H 6.937484 6.213836 4.670676 3.049111 0.000000 31 O 9.068446 7.103335 4.753934 2.435131 3.303658 32 H 9.095848 8.329388 6.528434 4.449840 2.201048 33 H 11.298407 10.349492 8.341849 6.071504 4.388902 34 H 13.394199 12.212630 10.045558 7.705824 6.487372 35 H 15.334072 13.768777 11.439702 9.113757 8.525864 36 H 16.100972 13.891022 11.448443 9.333685 9.752155 37 H 16.508504 14.536137 12.104711 9.903383 10.007587 38 H 15.777017 13.553829 11.099865 9.036361 9.651176 31 32 33 34 35 31 O 0.000000 32 H 3.286978 0.000000 33 H 4.136395 2.219273 0.000000 34 H 5.434402 4.374449 2.181708 0.000000 35 H 6.686086 6.571392 4.510349 2.449580 0.000000 36 H 7.037579 8.257747 6.685773 5.175995 3.272975 37 H 7.518964 8.320636 6.518552 4.717858 2.442331 38 H 6.790359 8.267870 6.820228 5.449155 3.666442 36 37 38 36 H 0.000000 37 H 1.763020 0.000000 38 H 1.759954 1.769086 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.342447 -1.486189 0.016914 2 6 0 -6.065601 -0.688351 -0.007420 3 6 0 -6.084299 0.707937 -0.004246 4 6 0 -4.903956 1.432527 -0.000438 5 6 0 -3.647605 0.797874 -0.001205 6 6 0 -3.633295 -0.608527 -0.008467 7 6 0 -4.820202 -1.323760 -0.012566 8 1 0 -4.778570 -2.407955 -0.021885 9 1 0 -2.682859 -1.120392 -0.013222 10 6 0 -2.480517 1.671553 0.001277 11 6 0 -1.134610 1.509091 0.001740 12 6 0 -0.271652 0.312518 -0.000105 13 6 0 1.183435 0.610462 0.000782 14 6 0 2.092434 -0.377480 -0.000236 15 6 0 3.545527 -0.262502 0.000251 16 6 0 4.317207 -1.431270 -0.000175 17 6 0 5.705530 -1.380135 0.000359 18 6 0 6.379217 -0.160178 0.001254 19 6 0 5.610307 1.011601 0.001716 20 6 0 4.228388 0.965765 0.001209 21 1 0 3.670891 1.894281 0.001514 22 1 0 6.109984 1.974691 0.002521 23 6 0 7.883791 -0.091115 0.001178 24 1 0 8.254628 0.446697 0.878237 25 1 0 8.328339 -1.087027 0.005868 26 1 0 8.254715 0.438177 -0.881078 27 1 0 6.273109 -2.304151 0.000118 28 1 0 3.816338 -2.392963 -0.000866 29 1 0 1.694810 -1.389302 -0.001573 30 1 0 1.481672 1.652348 0.002309 31 8 0 -0.679098 -0.846694 -0.001982 32 1 0 -0.574152 2.438602 0.004279 33 1 0 -2.775639 2.719009 0.003858 34 1 0 -4.947909 2.516335 0.000150 35 1 0 -7.033821 1.232060 -0.006900 36 1 0 -7.571174 -1.824539 1.032728 37 1 0 -8.190717 -0.894362 -0.330788 38 1 0 -7.266770 -2.376871 -0.610349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6089072 0.0872973 0.0828894 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1271.0115291477 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.15D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.49D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000116 -0.000001 0.000000 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) = -810.303565050 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004056 0.000004420 -0.000008354 2 6 -0.000006486 0.000000248 0.000009346 3 6 -0.000000083 -0.000000345 -0.000000602 4 6 -0.000001184 0.000000110 0.000006620 5 6 0.000004553 0.000001220 -0.000013772 6 6 0.000000012 0.000000168 0.000011261 7 6 0.000003960 0.000000448 -0.000006164 8 1 0.000000120 0.000000159 0.000001531 9 1 -0.000000462 -0.000001049 -0.000001411 10 6 0.000000117 -0.000001998 -0.000004677 11 6 0.000016267 0.000001447 0.000003162 12 6 -0.000008855 0.000001192 -0.000017031 13 6 0.000000505 0.000000705 0.000005093 14 6 0.000004524 -0.000002118 0.000003707 15 6 0.000001137 0.000003095 0.000003730 16 6 -0.000002623 0.000000113 0.000001290 17 6 0.000001454 0.000002116 0.000000522 18 6 0.000001489 -0.000001983 -0.000006488 19 6 -0.000003399 0.000002583 0.000000799 20 6 -0.000002490 -0.000001877 -0.000005000 21 1 0.000000120 0.000002660 0.000001689 22 1 0.000000451 -0.000002116 -0.000000526 23 6 -0.000000910 -0.000008639 0.000010277 24 1 0.000000446 0.000001439 -0.000003098 25 1 -0.000000592 0.000003372 -0.000001733 26 1 -0.000000019 0.000004093 -0.000001571 27 1 0.000000208 -0.000002101 -0.000000286 28 1 -0.000000108 0.000000566 0.000001271 29 1 -0.000002740 -0.000001143 0.000001214 30 1 0.000000003 -0.000001866 -0.000002339 31 8 0.000002944 -0.000000535 0.000008433 32 1 -0.000007374 0.000001509 -0.000001105 33 1 -0.000001059 -0.000001548 0.000004152 34 1 -0.000001453 0.000000211 -0.000001794 35 1 -0.000000952 0.000000183 -0.000001955 36 1 -0.000000633 -0.000002311 0.000001945 37 1 -0.000001079 -0.000001285 0.000001426 38 1 0.000000136 -0.000001143 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017031 RMS 0.000004200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013064 RMS 0.000002661 Search for a local minimum. Step number 22 out of a maximum of 196 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 20 21 22 DE= -3.54D-08 DEPred=-3.73D-08 R= 9.48D-01 Trust test= 9.48D-01 RLast= 2.89D-02 DXMaxT set to 9.72D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00002 0.00232 0.00237 0.00237 0.00250 Eigenvalues --- 0.00496 0.01129 0.01206 0.01329 0.01419 Eigenvalues --- 0.01644 0.01758 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.01777 0.01779 0.01810 Eigenvalues --- 0.01851 0.02008 0.02156 0.03185 0.03277 Eigenvalues --- 0.04966 0.06460 0.06794 0.06870 0.06946 Eigenvalues --- 0.13908 0.15101 0.15675 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16008 0.16040 0.16050 0.16064 Eigenvalues --- 0.16160 0.16318 0.16936 0.19510 0.20941 Eigenvalues --- 0.21619 0.22070 0.22138 0.22364 0.22966 Eigenvalues --- 0.23009 0.23216 0.23886 0.24233 0.24950 Eigenvalues --- 0.25072 0.25497 0.26152 0.28320 0.28524 Eigenvalues --- 0.28649 0.29359 0.31741 0.33392 0.34096 Eigenvalues --- 0.34645 0.34698 0.34755 0.34793 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34819 0.34829 0.34851 0.34884 Eigenvalues --- 0.35239 0.35539 0.36565 0.38181 0.38344 Eigenvalues --- 0.38634 0.40596 0.41175 0.41591 0.41787 Eigenvalues --- 0.41883 0.41897 0.42437 0.49877 0.60834 Eigenvalues --- 0.65455 0.75901 0.98456 Eigenvalue 1 is 2.39D-05 Eigenvector: D77 D75 D76 D80 D78 1 0.40533 0.40465 0.39271 0.38209 0.38141 D79 D1 D5 D2 D3 1 0.36947 -0.12267 -0.12052 -0.11960 -0.11906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.67613508D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01572 0.04661 0.06874 -0.13106 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075884 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84557 0.00000 -0.00001 0.00002 0.00001 2.84559 R2 2.06895 -0.00000 -0.00000 -0.00001 -0.00001 2.06894 R3 2.06207 -0.00000 -0.00000 -0.00000 -0.00001 2.06206 R4 2.06361 0.00000 0.00001 -0.00000 0.00001 2.06362 R5 2.63885 -0.00000 -0.00001 -0.00000 -0.00001 2.63884 R6 2.64210 -0.00000 0.00001 -0.00001 -0.00001 2.64209 R7 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R8 2.04955 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R9 2.65989 -0.00000 -0.00000 -0.00001 -0.00002 2.65987 R10 2.04978 -0.00000 0.00000 -0.00001 -0.00001 2.04978 R11 2.65788 -0.00001 -0.00000 -0.00001 -0.00001 2.65787 R12 2.75500 0.00000 -0.00001 0.00001 0.00000 2.75500 R13 2.61870 0.00000 -0.00001 0.00001 -0.00000 2.61870 R14 2.03999 -0.00000 0.00000 -0.00000 0.00000 2.03999 R15 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R16 2.56186 0.00000 -0.00000 0.00000 0.00000 2.56186 R17 2.05648 0.00000 -0.00000 0.00000 0.00000 2.05648 R18 2.78790 0.00001 -0.00002 0.00003 0.00002 2.78791 R19 2.05112 -0.00000 0.00001 -0.00001 -0.00000 2.05112 R20 2.80677 0.00001 -0.00001 0.00003 0.00002 2.80679 R21 2.32197 -0.00001 0.00000 -0.00001 -0.00001 2.32196 R22 2.53696 0.00000 0.00000 0.00000 0.00001 2.53696 R23 2.04796 -0.00000 -0.00000 -0.00000 -0.00001 2.04795 R24 2.75453 0.00000 0.00000 0.00000 0.00001 2.75454 R25 2.05441 0.00000 -0.00000 0.00000 -0.00000 2.05441 R26 2.64664 0.00000 0.00002 -0.00001 0.00001 2.64664 R27 2.65568 -0.00000 -0.00003 0.00001 -0.00002 2.65566 R28 2.62533 -0.00000 -0.00003 0.00001 -0.00001 2.62532 R29 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R30 2.63354 -0.00000 0.00002 -0.00002 -0.00000 2.63354 R31 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R32 2.64851 -0.00000 -0.00003 0.00002 -0.00002 2.64849 R33 2.84623 0.00000 -0.00000 0.00002 0.00001 2.84624 R34 2.61288 0.00000 0.00002 -0.00001 0.00001 2.61289 R35 2.05035 -0.00000 -0.00000 0.00000 -0.00000 2.05035 R36 2.04662 0.00000 -0.00000 0.00000 -0.00000 2.04662 R37 2.06663 -0.00000 0.00002 -0.00000 0.00002 2.06665 R38 2.06100 0.00000 0.00001 -0.00001 0.00000 2.06100 R39 2.06673 -0.00000 -0.00002 -0.00000 -0.00003 2.06671 A1 1.93465 -0.00000 0.00001 -0.00001 0.00000 1.93466 A2 1.94621 -0.00000 0.00001 -0.00001 -0.00001 1.94620 A3 1.94347 -0.00000 -0.00001 -0.00001 -0.00001 1.94346 A4 1.87638 0.00000 0.00001 0.00002 0.00003 1.87641 A5 1.87063 0.00000 -0.00001 0.00001 -0.00000 1.87063 A6 1.88937 0.00000 -0.00001 -0.00000 -0.00001 1.88936 A7 2.11577 -0.00000 0.00002 -0.00002 -0.00000 2.11577 A8 2.11131 0.00000 -0.00001 0.00001 -0.00001 2.11130 A9 2.05597 0.00000 -0.00000 0.00001 0.00001 2.05598 A10 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10798 A11 2.08854 -0.00000 0.00000 -0.00002 -0.00001 2.08853 A12 2.08667 0.00000 -0.00001 0.00001 0.00001 2.08668 A13 2.12326 -0.00000 0.00000 -0.00002 -0.00002 2.12324 A14 2.08083 0.00000 -0.00000 0.00001 0.00000 2.08083 A15 2.07909 0.00000 0.00000 0.00001 0.00001 2.07910 A16 2.04873 0.00000 -0.00000 0.00002 0.00002 2.04875 A17 2.03122 0.00000 -0.00000 0.00001 0.00001 2.03124 A18 2.20323 -0.00001 0.00000 -0.00004 -0.00003 2.20319 A19 2.10296 -0.00000 0.00001 -0.00001 -0.00000 2.10296 A20 2.07500 0.00000 -0.00001 0.00002 0.00001 2.07501 A21 2.10522 -0.00000 -0.00000 -0.00001 -0.00001 2.10521 A22 2.12746 -0.00000 -0.00000 -0.00001 -0.00001 2.12745 A23 2.08097 0.00000 -0.00000 0.00001 0.00001 2.08098 A24 2.07475 -0.00000 0.00000 -0.00000 0.00000 2.07475 A25 2.37886 -0.00000 0.00002 -0.00001 0.00000 2.37886 A26 1.93877 0.00001 -0.00002 0.00003 0.00002 1.93879 A27 1.96555 -0.00000 0.00000 -0.00002 -0.00002 1.96554 A28 2.31573 0.00000 0.00000 0.00001 0.00002 2.31575 A29 1.99326 0.00001 -0.00002 0.00004 0.00001 1.99327 A30 1.97419 -0.00001 0.00002 -0.00005 -0.00003 1.97417 A31 1.99363 -0.00000 0.00001 -0.00002 -0.00001 1.99362 A32 2.17879 0.00000 -0.00001 0.00002 0.00001 2.17880 A33 2.11076 0.00000 0.00000 0.00000 0.00000 2.11077 A34 2.11263 -0.00000 0.00000 -0.00001 -0.00001 2.11263 A35 2.05156 -0.00000 -0.00000 -0.00000 -0.00001 2.05155 A36 2.11899 0.00000 0.00000 0.00001 0.00001 2.11901 A37 2.23564 0.00001 -0.00002 0.00005 0.00003 2.23567 A38 2.02335 -0.00000 -0.00000 -0.00000 -0.00000 2.02335 A39 2.02420 -0.00001 0.00002 -0.00005 -0.00003 2.02416 A40 2.07538 -0.00001 -0.00000 -0.00002 -0.00002 2.07536 A41 2.15716 0.00001 0.00000 0.00002 0.00002 2.15718 A42 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 A43 2.11753 0.00000 -0.00000 0.00001 0.00000 2.11753 A44 2.07788 -0.00000 -0.00001 0.00001 -0.00000 2.07788 A45 2.08778 -0.00000 0.00001 -0.00001 -0.00000 2.08778 A46 2.11216 -0.00000 -0.00000 -0.00000 -0.00000 2.11216 A47 2.08481 -0.00000 0.00001 -0.00000 0.00001 2.08482 A48 2.08621 0.00000 -0.00001 0.00001 -0.00000 2.08621 A49 2.05633 -0.00000 0.00000 0.00000 0.00000 2.05633 A50 2.12121 0.00000 -0.00005 0.00004 -0.00001 2.12120 A51 2.10564 -0.00000 0.00005 -0.00004 0.00001 2.10565 A52 2.11835 0.00000 0.00000 0.00000 0.00000 2.11836 A53 2.08228 -0.00000 0.00000 0.00000 0.00000 2.08229 A54 2.08255 -0.00000 -0.00000 -0.00001 -0.00001 2.08254 A55 2.11136 -0.00000 -0.00000 -0.00000 -0.00000 2.11135 A56 2.09346 0.00000 0.00001 0.00001 0.00001 2.09348 A57 2.07837 -0.00000 -0.00001 -0.00001 -0.00001 2.07835 A58 1.94040 -0.00000 -0.00003 -0.00003 -0.00006 1.94034 A59 1.94476 -0.00000 0.00001 -0.00002 -0.00001 1.94474 A60 1.94017 0.00000 0.00004 0.00002 0.00005 1.94022 A61 1.88325 0.00000 -0.00006 0.00001 -0.00005 1.88320 A62 1.86915 0.00000 0.00002 -0.00001 0.00001 1.86916 A63 1.88300 0.00000 0.00003 0.00004 0.00006 1.88306 D1 -1.72104 -0.00000 -0.00074 -0.00001 -0.00075 -1.72179 D2 1.40269 -0.00000 -0.00071 -0.00001 -0.00072 1.40197 D3 0.36886 0.00000 -0.00072 -0.00000 -0.00072 0.36814 D4 -2.79059 0.00000 -0.00069 -0.00000 -0.00069 -2.79128 D5 2.48130 -0.00000 -0.00073 -0.00002 -0.00075 2.48055 D6 -0.67816 -0.00000 -0.00070 -0.00002 -0.00071 -0.67887 D7 3.11947 0.00000 0.00004 -0.00001 0.00003 3.11950 D8 -0.02439 0.00000 0.00004 0.00000 0.00004 -0.02435 D9 -0.00481 -0.00000 0.00001 -0.00001 0.00000 -0.00481 D10 3.13452 0.00000 0.00001 -0.00000 0.00001 3.13453 D11 -3.11918 -0.00000 -0.00004 -0.00000 -0.00004 -3.11922 D12 0.02442 -0.00000 -0.00005 0.00001 -0.00004 0.02438 D13 0.00515 -0.00000 -0.00001 -0.00000 -0.00001 0.00514 D14 -3.13444 0.00000 -0.00002 0.00001 -0.00001 -3.13445 D15 0.00133 0.00000 -0.00000 0.00001 0.00000 0.00133 D16 3.13967 0.00000 0.00000 0.00001 0.00001 3.13968 D17 -3.13800 -0.00000 -0.00001 0.00000 -0.00001 -3.13801 D18 0.00034 0.00000 -0.00000 0.00001 0.00000 0.00034 D19 0.00197 0.00000 -0.00001 0.00000 -0.00000 0.00196 D20 3.14020 0.00000 -0.00001 0.00003 0.00002 3.14022 D21 -3.13638 -0.00000 -0.00001 -0.00000 -0.00001 -3.13639 D22 0.00185 0.00000 -0.00001 0.00002 0.00001 0.00187 D23 -0.00167 -0.00000 0.00001 -0.00001 -0.00000 -0.00167 D24 3.13735 -0.00000 0.00003 -0.00003 0.00000 3.13735 D25 -3.13953 -0.00000 0.00001 -0.00004 -0.00003 -3.13956 D26 -0.00051 -0.00000 0.00003 -0.00006 -0.00002 -0.00053 D27 3.14143 -0.00000 0.00013 -0.00027 -0.00014 3.14129 D28 0.00043 -0.00000 0.00009 -0.00022 -0.00012 0.00031 D29 -0.00387 -0.00000 0.00013 -0.00024 -0.00011 -0.00398 D30 3.13833 -0.00000 0.00009 -0.00019 -0.00010 3.13823 D31 -0.00193 0.00000 -0.00000 0.00001 0.00001 -0.00192 D32 3.13767 0.00000 0.00001 0.00000 0.00001 3.13768 D33 -3.14090 0.00000 -0.00003 0.00003 0.00000 -3.14090 D34 -0.00131 0.00000 -0.00001 0.00002 0.00001 -0.00130 D35 -0.00009 0.00000 -0.00005 0.00008 0.00003 -0.00006 D36 -3.14129 0.00000 -0.00006 0.00009 0.00003 -3.14126 D37 3.14090 0.00000 -0.00001 0.00003 0.00002 3.14092 D38 -0.00030 0.00000 -0.00002 0.00004 0.00002 -0.00028 D39 3.14119 0.00000 -0.00003 0.00017 0.00014 3.14133 D40 -0.00063 0.00000 -0.00003 0.00019 0.00016 -0.00047 D41 -0.00079 0.00000 -0.00002 0.00016 0.00014 -0.00065 D42 3.14057 0.00000 -0.00002 0.00018 0.00016 3.14073 D43 3.14120 0.00000 0.00003 0.00015 0.00017 3.14137 D44 -0.00036 0.00000 0.00005 0.00013 0.00017 -0.00019 D45 -0.00018 0.00000 0.00003 0.00013 0.00016 -0.00002 D46 3.14145 0.00000 0.00005 0.00011 0.00015 -3.14158 D47 3.14146 0.00000 0.00001 0.00004 0.00005 3.14150 D48 -0.00015 0.00000 -0.00002 0.00006 0.00004 -0.00011 D49 -0.00017 0.00000 -0.00001 0.00006 0.00005 -0.00012 D50 3.14140 0.00000 -0.00004 0.00009 0.00004 3.14145 D51 3.14090 0.00000 -0.00008 0.00036 0.00029 3.14119 D52 -0.00063 0.00000 -0.00013 0.00036 0.00023 -0.00040 D53 -0.00067 0.00000 -0.00004 0.00033 0.00029 -0.00038 D54 3.14098 0.00000 -0.00010 0.00033 0.00023 3.14122 D55 -3.14151 -0.00000 -0.00002 -0.00002 -0.00004 -3.14155 D56 0.00001 -0.00000 0.00002 -0.00004 -0.00002 -0.00001 D57 0.00003 -0.00000 0.00003 -0.00002 0.00001 0.00004 D58 3.14154 -0.00000 0.00007 -0.00003 0.00004 3.14158 D59 3.14152 0.00000 0.00003 0.00002 0.00004 3.14156 D60 -0.00012 0.00000 -0.00005 0.00011 0.00006 -0.00006 D61 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D62 3.14154 0.00000 -0.00010 0.00010 0.00000 3.14154 D63 -0.00007 0.00000 0.00001 0.00001 0.00001 -0.00006 D64 3.14147 0.00000 0.00002 0.00003 0.00005 3.14153 D65 -3.14159 0.00000 -0.00003 0.00002 -0.00001 3.14158 D66 -0.00004 0.00000 -0.00002 0.00004 0.00002 -0.00002 D67 0.00010 -0.00000 -0.00005 0.00001 -0.00003 0.00006 D68 -3.14108 -0.00000 -0.00023 -0.00000 -0.00023 -3.14131 D69 -3.14145 -0.00000 -0.00006 -0.00001 -0.00007 -3.14152 D70 0.00056 -0.00000 -0.00025 -0.00002 -0.00027 0.00029 D71 -0.00008 0.00000 0.00005 -0.00002 0.00003 -0.00005 D72 3.14148 0.00000 0.00007 -0.00000 0.00007 3.14154 D73 3.14110 0.00000 0.00024 -0.00001 0.00023 3.14133 D74 -0.00053 0.00000 0.00025 0.00001 0.00026 -0.00027 D75 -2.10695 0.00000 0.00242 0.00002 0.00244 -2.10451 D76 -0.00542 -0.00000 0.00233 -0.00001 0.00232 -0.00310 D77 2.09562 0.00000 0.00240 0.00004 0.00243 2.09805 D78 1.03507 0.00000 0.00223 0.00001 0.00224 1.03731 D79 3.13660 -0.00000 0.00214 -0.00002 0.00212 3.13872 D80 -1.04554 0.00000 0.00220 0.00002 0.00223 -1.04331 D81 0.00004 -0.00000 -0.00002 0.00001 -0.00001 0.00003 D82 -3.14151 -0.00000 0.00006 -0.00008 -0.00002 -3.14153 D83 -3.14152 -0.00000 -0.00004 -0.00001 -0.00004 -3.14156 D84 0.00012 -0.00000 0.00004 -0.00010 -0.00006 0.00006 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003775 0.001800 NO RMS Displacement 0.000759 0.001200 YES Predicted change in Energy=-5.024956D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538835 0.042257 -0.090170 2 6 0 0.281530 0.000710 1.392923 3 6 0 1.334396 -0.028423 2.309760 4 6 0 1.087369 -0.040273 3.672513 5 6 0 -0.223165 -0.025199 4.185788 6 6 0 -1.280716 0.000075 3.258886 7 6 0 -1.022347 0.011421 1.897476 8 1 0 -1.858082 0.027225 1.205674 9 1 0 -2.295874 0.008041 3.625970 10 6 0 -0.350338 -0.041808 5.638016 11 6 0 -1.368763 -0.036203 6.532802 12 6 0 -2.835708 -0.009428 6.378315 13 6 0 -3.583852 -0.013774 7.661413 14 6 0 -4.926032 0.008860 7.680330 15 6 0 -5.809223 0.008360 8.839935 16 6 0 -7.194564 0.035221 8.635902 17 6 0 -8.082155 0.036092 9.704649 18 6 0 -7.622406 0.010113 11.019983 19 6 0 -6.236681 -0.016803 11.228087 20 6 0 -5.349404 -0.017764 10.167638 21 1 0 -4.285884 -0.039078 10.371149 22 1 0 -5.852283 -0.037312 12.242501 23 6 0 -8.574173 0.010394 12.187318 24 1 0 -8.406725 0.876815 12.833297 25 1 0 -9.612547 0.035935 11.854731 26 1 0 -8.441213 -0.881964 12.805460 27 1 0 -9.149048 0.057331 9.511671 28 1 0 -7.577116 0.055737 7.621529 29 1 0 -5.414835 0.030246 6.709506 30 1 0 -3.006368 -0.035811 8.578198 31 8 0 -3.427788 0.014992 5.301925 32 1 0 -1.049874 -0.054638 7.570143 33 1 0 0.626894 -0.063831 6.116350 34 1 0 1.924205 -0.064777 4.362202 35 1 0 2.357937 -0.044071 1.951402 36 1 0 0.456648 1.065287 -0.471378 37 1 0 1.539410 -0.319176 -0.332919 38 1 0 -0.186015 -0.564777 -0.636623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505821 0.000000 3 C 2.529343 1.396412 0.000000 4 C 3.803352 2.418179 1.385013 0.000000 5 C 4.343847 2.838218 2.438338 1.407543 0.000000 6 C 3.811656 2.433605 2.782169 2.404276 1.406484 7 C 2.527642 1.398135 2.392865 2.757595 2.424129 8 H 2.724821 2.147954 3.378464 3.842595 3.399526 9 H 4.674018 3.410215 3.861684 3.383908 2.147236 10 C 5.797397 4.292072 3.730389 2.435201 1.457881 11 C 6.892666 5.398443 5.014102 3.770126 2.611703 12 C 7.295993 5.879746 5.826086 4.765799 3.410690 13 C 8.779905 7.364466 7.268396 6.142665 4.834700 14 C 9.499819 8.163961 8.248477 7.226756 5.859176 15 C 10.956540 9.620568 9.678628 8.617865 7.270918 16 C 11.659753 10.409319 10.619195 9.655638 8.270887 17 C 13.048371 11.791407 11.973303 10.976004 9.603401 18 C 13.785586 12.456026 12.493749 11.395087 10.072548 19 C 13.191438 11.799060 11.698628 10.522782 9.260476 20 C 11.827831 10.426091 10.315985 9.144353 7.877875 21 H 11.520578 10.073301 9.827190 8.587407 7.400308 22 H 13.890555 12.463485 12.260008 11.027396 9.828415 23 C 15.290018 13.962182 13.990976 12.878270 11.565685 24 H 15.739617 14.392203 14.368498 13.224932 11.940004 25 H 15.675818 14.399425 14.523987 13.470067 12.123404 26 H 15.741433 14.391364 14.368396 13.225469 11.940230 27 H 13.640039 12.443997 12.719178 11.785139 10.394384 28 H 11.195497 10.027806 10.374827 9.522460 8.117356 29 H 9.037805 7.792015 8.056881 7.176834 5.772838 30 H 9.365638 7.901885 7.624671 6.389401 5.199962 31 O 6.693992 5.388835 5.624352 4.800487 3.393668 32 H 7.823924 6.319315 5.775557 4.445169 3.483988 33 H 6.208052 4.736477 3.871943 2.486952 2.109779 34 H 4.664153 3.394008 2.135817 1.084696 2.154969 35 H 2.735800 2.150668 1.084574 2.139295 3.413931 36 H 1.094835 2.153975 3.114702 4.334963 4.831200 37 H 1.091197 2.159426 2.666518 4.040497 4.859198 38 H 1.092020 2.158108 3.358645 4.523856 4.852646 6 7 8 9 10 6 C 0.000000 7 C 1.385757 0.000000 8 H 2.133019 1.085032 0.000000 9 H 1.079518 2.146992 2.459647 0.000000 10 C 2.554920 3.800799 4.682277 2.799272 0.000000 11 C 3.275300 4.648497 5.349930 3.051420 1.355677 12 C 3.485531 4.833905 5.264343 2.804840 2.593483 13 C 4.968589 6.307529 6.682554 4.236056 3.814516 14 C 5.730408 6.977118 7.164763 4.832760 5.011046 15 C 7.187180 8.432789 8.596151 6.287213 6.328841 16 C 7.992943 9.138010 9.148027 7.006948 7.472395 17 C 9.370631 10.525847 10.534312 8.392388 8.736393 18 C 10.022562 11.259703 11.381932 9.112814 9.047167 19 C 9.384563 10.688797 10.937222 8.562871 8.117792 20 C 8.017817 9.333802 9.618115 7.219288 6.746014 21 H 7.721194 9.080548 9.481801 7.032766 6.155572 22 H 10.079978 11.417102 11.737519 9.321733 8.595966 23 C 11.528725 12.763656 12.872554 10.616672 10.513207 24 H 11.967373 13.223847 13.371916 11.084771 10.840724 25 H 11.971184 13.150631 13.173239 11.011221 11.155362 26 H 11.966110 13.222021 13.368593 11.082434 10.841603 27 H 10.050435 11.136487 11.052089 9.033819 9.614173 28 H 7.660314 8.702399 8.594845 6.622559 7.494675 29 H 5.385037 6.515362 6.553065 4.385955 5.177104 30 H 5.592338 6.969263 7.461679 5.003128 3.962222 31 O 2.963806 4.168505 4.386730 2.022400 3.096268 32 H 4.317779 5.673118 6.416102 4.136779 2.054903 33 H 3.436300 4.530404 5.504375 3.840538 1.088242 34 H 3.390137 3.842245 4.927254 4.284438 2.608022 35 H 3.866686 3.381169 4.282057 4.946196 4.574482 36 H 4.250645 2.984883 3.041061 5.048010 6.261117 37 H 4.577783 3.412705 3.745693 5.521710 6.268983 38 H 4.085636 2.730039 2.557408 4.790546 6.298540 11 12 13 14 15 11 C 0.000000 12 C 1.475300 0.000000 13 C 2.486139 1.485288 0.000000 14 C 3.738050 2.462729 1.342504 0.000000 15 C 5.004252 3.860270 2.518269 1.457639 0.000000 16 C 6.194199 4.909004 3.740223 2.461717 1.400543 17 C 7.425327 6.212228 4.940853 3.749630 2.432020 18 C 7.697077 6.667679 5.252664 4.292285 2.835532 19 C 6.763335 5.923424 4.445072 3.782200 2.426236 20 C 5.390536 4.547274 3.065673 2.523222 1.405315 21 H 4.821049 4.248130 2.799313 2.766332 2.160423 22 H 7.259657 6.594633 5.112015 4.655478 3.403145 23 C 9.159348 8.165469 6.737039 5.798437 4.341650 24 H 9.490140 8.572541 7.127527 6.278665 4.842331 25 H 9.812651 8.713136 7.343810 6.276128 4.853353 26 H 9.491107 8.572701 7.128038 6.278297 4.842049 27 H 8.331581 7.048449 5.865144 4.603262 3.407060 28 H 6.303764 4.902120 3.994068 2.652151 2.147604 29 H 4.050475 2.600608 2.064114 1.087146 2.166737 30 H 2.620191 2.206651 1.083729 2.119734 2.815396 31 O 2.399430 1.228727 2.364819 2.810976 4.264832 32 H 1.085406 2.147486 2.535950 3.878243 4.926230 33 H 2.038833 3.472923 4.485544 5.769428 6.989043 34 H 3.944104 5.169579 6.420755 7.611908 8.936518 35 H 5.905724 6.824420 8.240753 9.267126 10.684434 36 H 7.321471 7.675475 9.145070 9.825458 11.272923 37 H 7.461613 8.017373 9.500023 10.301539 11.758016 38 H 7.285530 7.519219 8.983669 9.590023 11.034225 16 17 18 19 20 16 C 0.000000 17 C 1.389258 0.000000 18 C 2.422297 1.393610 0.000000 19 C 2.763995 2.393625 1.401522 0.000000 20 C 2.398674 2.772217 2.427716 1.382683 0.000000 21 H 3.387776 3.855068 3.399380 2.130833 1.083027 22 H 3.848966 3.379115 2.151775 1.084997 2.135024 23 C 3.810051 2.531084 1.506164 2.526803 3.805132 24 H 4.449240 3.255857 2.157415 2.843299 4.153700 25 H 4.025855 2.639120 2.158271 3.433939 4.585145 26 H 4.447536 3.253734 2.157354 2.845448 4.155025 27 H 2.141837 1.084412 2.146595 3.381340 3.856582 28 H 1.084306 2.143557 3.399062 3.848284 3.383899 29 H 2.622682 4.010675 4.842932 4.592953 3.459084 30 H 4.189196 5.199777 5.222281 4.178180 2.831335 31 O 5.030350 6.406837 7.091617 6.558223 5.231524 32 H 6.237077 7.349648 7.423191 6.347042 5.023375 33 H 8.217856 9.419841 9.596980 8.558079 7.220193 34 H 10.071071 11.343684 11.639134 10.665024 9.306486 35 H 11.659293 13.004414 13.485152 12.646149 11.265448 36 H 11.939206 13.323735 14.086727 13.522169 12.168479 37 H 12.523883 13.908756 14.592316 13.936135 12.562177 38 H 11.638707 13.025052 13.838601 13.329748 11.987154 21 22 23 24 25 21 H 0.000000 22 H 2.440404 0.000000 23 C 4.657289 2.722867 0.000000 24 H 4.886959 2.776660 1.093624 0.000000 25 H 5.529917 3.780915 1.090636 1.765977 0.000000 26 H 4.889079 2.780812 1.093655 1.759338 1.765913 27 H 4.939469 4.281944 2.737110 3.500828 2.388561 28 H 4.289710 4.933264 4.673607 5.340875 4.697167 29 H 3.832358 5.550672 6.323625 6.867962 6.640344 30 H 2.202690 4.639650 6.635384 6.935604 7.374443 31 O 5.141622 7.352041 8.596158 9.069406 9.010603 32 H 4.279911 6.700326 8.828228 9.093495 9.575243 33 H 6.499177 8.916847 11.023692 11.296392 11.738191 34 H 8.641372 11.071298 13.094046 13.393065 13.756628 35 H 10.725321 13.164896 14.976247 15.334328 15.536242 36 H 11.885774 14.235908 15.585606 15.987786 15.949333 37 H 12.189732 14.589646 16.098121 16.544040 16.523652 38 H 11.758245 14.080365 15.334454 15.846041 15.660598 26 27 28 29 30 26 H 0.000000 27 H 3.497478 0.000000 28 H 5.338454 2.458375 0.000000 29 H 6.866713 4.668748 2.346891 0.000000 30 H 6.937092 6.213900 4.670689 3.049113 0.000000 31 O 9.068737 7.103279 4.753856 2.435133 3.303656 32 H 9.095323 8.329386 6.528377 4.449807 2.201000 33 H 11.297968 10.349489 8.341801 6.071505 4.388858 34 H 13.393965 12.212652 10.045539 7.705867 6.487374 35 H 15.334089 13.768756 11.439650 9.113784 8.525859 36 H 16.100874 13.890523 11.447956 9.333312 9.751909 37 H 16.508984 14.536191 12.104745 9.903503 10.007618 38 H 15.777785 13.553998 11.100023 9.036605 9.651277 31 32 33 34 35 31 O 0.000000 32 H 3.286964 0.000000 33 H 4.136417 2.219267 0.000000 34 H 5.434452 4.374487 2.181755 0.000000 35 H 6.686113 6.571418 4.510398 2.449593 0.000000 36 H 7.037257 8.257717 6.685959 5.176317 3.273444 37 H 7.519055 8.320623 6.518509 4.717727 2.442088 38 H 6.790551 8.267860 6.820148 5.448971 3.666156 36 37 38 36 H 0.000000 37 H 1.763032 0.000000 38 H 1.759952 1.769081 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.342423 -1.486250 0.017373 2 6 0 -6.065590 -0.688382 -0.007153 3 6 0 -6.084322 0.707901 -0.004118 4 6 0 -4.903996 1.432525 -0.000524 5 6 0 -3.647647 0.797889 -0.001383 6 6 0 -3.633297 -0.608504 -0.008505 7 6 0 -4.820184 -1.323770 -0.012381 8 1 0 -4.778524 -2.407963 -0.021585 9 1 0 -2.682850 -1.120351 -0.013323 10 6 0 -2.480556 1.671566 0.000898 11 6 0 -1.134649 1.509102 0.001348 12 6 0 -0.271668 0.312535 -0.000333 13 6 0 1.183420 0.610523 0.000652 14 6 0 2.092443 -0.377400 -0.000415 15 6 0 3.545541 -0.262439 0.000206 16 6 0 4.317187 -1.431235 -0.000654 17 6 0 5.705505 -1.380149 -0.000066 18 6 0 6.379230 -0.160213 0.001334 19 6 0 5.610362 1.011583 0.002205 20 6 0 4.228438 0.965796 0.001643 21 1 0 3.670984 1.894338 0.002293 22 1 0 6.110065 1.974659 0.003345 23 6 0 7.883813 -0.091211 0.001623 24 1 0 8.254512 0.444206 0.880215 25 1 0 8.328308 -1.087156 0.003768 26 1 0 8.254912 0.440447 -0.879119 27 1 0 6.273058 -2.304180 -0.000698 28 1 0 3.816285 -2.392908 -0.001753 29 1 0 1.694841 -1.389228 -0.001906 30 1 0 1.481619 1.652417 0.002290 31 8 0 -0.679083 -0.846680 -0.002174 32 1 0 -0.574179 2.438604 0.003725 33 1 0 -2.775658 2.719029 0.003302 34 1 0 -4.947974 2.516329 -0.000028 35 1 0 -7.033862 1.231988 -0.006703 36 1 0 -7.570656 -1.825148 1.033110 37 1 0 -8.190854 -0.894249 -0.329631 38 1 0 -7.267026 -2.376596 -0.610406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6088896 0.0872970 0.0828891 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1271.0106329037 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.15D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.49D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000026 -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) = -810.303565057 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001978 0.000002016 -0.000003486 2 6 -0.000003423 -0.000000143 0.000002215 3 6 0.000001961 0.000000321 -0.000000224 4 6 0.000000228 -0.000000643 0.000001800 5 6 0.000001718 0.000002893 -0.000002862 6 6 -0.000004220 0.000000804 0.000002805 7 6 0.000002430 0.000000263 -0.000002725 8 1 -0.000000544 -0.000000160 0.000000490 9 1 -0.000000017 -0.000001046 -0.000000503 10 6 0.000001188 -0.000004244 -0.000000418 11 6 0.000011260 0.000001566 0.000002144 12 6 -0.000003999 -0.000000173 -0.000007832 13 6 -0.000003067 0.000001955 0.000001459 14 6 0.000005641 0.000000651 0.000004064 15 6 -0.000000200 -0.000000224 -0.000003309 16 6 0.000000064 0.000001219 -0.000000793 17 6 0.000000013 -0.000000219 0.000002276 18 6 -0.000003968 0.000000508 -0.000003799 19 6 0.000002070 -0.000000034 0.000001258 20 6 -0.000001524 -0.000000601 0.000001864 21 1 0.000001087 0.000001764 0.000000308 22 1 0.000000176 -0.000000571 0.000000118 23 6 0.000000593 -0.000004732 0.000004934 24 1 0.000000366 0.000001123 -0.000001112 25 1 -0.000000303 0.000001432 -0.000000593 26 1 0.000000104 0.000002026 -0.000000975 27 1 -0.000000025 -0.000000787 -0.000000883 28 1 -0.000000445 0.000000395 0.000000151 29 1 -0.000001695 -0.000001450 -0.000000765 30 1 0.000000038 -0.000002551 0.000000536 31 8 -0.000000763 -0.000000613 0.000002048 32 1 -0.000004584 0.000001815 -0.000000800 33 1 -0.000000411 -0.000000231 0.000002183 34 1 -0.000000460 -0.000000060 -0.000000206 35 1 -0.000000350 0.000000011 -0.000000991 36 1 -0.000000427 -0.000001075 0.000000930 37 1 -0.000000441 -0.000000656 0.000000681 38 1 -0.000000049 -0.000000550 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011260 RMS 0.000002251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006226 RMS 0.000001353 Search for a local minimum. Step number 23 out of a maximum of 196 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 20 21 22 23 DE= -6.32D-09 DEPred=-5.02D-09 R= 1.26D+00 Trust test= 1.26D+00 RLast= 5.98D-03 DXMaxT set to 9.72D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00002 0.00206 0.00237 0.00237 0.00285 Eigenvalues --- 0.00518 0.01129 0.01201 0.01335 0.01412 Eigenvalues --- 0.01662 0.01682 0.01763 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01770 0.01773 0.01779 0.01807 Eigenvalues --- 0.01854 0.02023 0.02203 0.03084 0.03212 Eigenvalues --- 0.04971 0.06397 0.06796 0.06855 0.06947 Eigenvalues --- 0.13938 0.15505 0.15773 0.15822 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16008 0.16009 0.16054 0.16059 Eigenvalues --- 0.16151 0.16371 0.16522 0.20305 0.21102 Eigenvalues --- 0.21539 0.22022 0.22130 0.22206 0.22872 Eigenvalues --- 0.23016 0.23114 0.23925 0.24152 0.24554 Eigenvalues --- 0.24968 0.25465 0.25896 0.28130 0.28524 Eigenvalues --- 0.28667 0.29411 0.31031 0.33135 0.34224 Eigenvalues --- 0.34644 0.34731 0.34758 0.34798 0.34807 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34821 0.34826 0.34854 0.34889 Eigenvalues --- 0.34970 0.35844 0.36507 0.38182 0.38356 Eigenvalues --- 0.38661 0.40447 0.41188 0.41601 0.41791 Eigenvalues --- 0.41851 0.41947 0.42426 0.51533 0.60809 Eigenvalues --- 0.66068 0.76282 0.98648 Eigenvalue 1 is 2.30D-05 Eigenvector: D77 D75 D76 D80 D78 1 -0.40551 -0.40490 -0.39260 -0.38198 -0.38137 D79 D1 D5 D2 D3 1 -0.36906 0.12282 0.12073 0.11967 0.11912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.51915591D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81740 -0.81740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00064485 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84559 0.00000 0.00001 -0.00000 0.00001 2.84560 R2 2.06894 -0.00000 -0.00001 -0.00000 -0.00001 2.06893 R3 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R4 2.06362 0.00000 0.00000 0.00000 0.00001 2.06362 R5 2.63884 0.00000 -0.00001 0.00000 -0.00000 2.63883 R6 2.64209 -0.00000 -0.00000 0.00000 -0.00000 2.64209 R7 2.61729 0.00000 0.00000 0.00000 0.00001 2.61730 R8 2.04955 0.00000 -0.00000 0.00000 -0.00000 2.04955 R9 2.65987 -0.00000 -0.00001 0.00000 -0.00001 2.65986 R10 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R11 2.65787 0.00000 -0.00001 0.00001 -0.00000 2.65787 R12 2.75500 0.00000 0.00000 0.00000 0.00001 2.75500 R13 2.61870 0.00000 -0.00000 0.00000 0.00000 2.61870 R14 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R15 2.05041 0.00000 -0.00000 0.00000 -0.00000 2.05041 R16 2.56186 -0.00000 0.00000 -0.00000 -0.00000 2.56186 R17 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R18 2.78791 0.00001 0.00001 0.00001 0.00002 2.78794 R19 2.05112 -0.00000 -0.00000 -0.00000 -0.00001 2.05111 R20 2.80679 0.00000 0.00002 0.00000 0.00002 2.80681 R21 2.32196 -0.00000 -0.00001 0.00000 -0.00001 2.32195 R22 2.53696 -0.00000 0.00000 -0.00001 -0.00000 2.53696 R23 2.04795 0.00000 -0.00001 0.00001 -0.00000 2.04795 R24 2.75454 0.00000 0.00000 -0.00000 0.00000 2.75454 R25 2.05441 0.00000 -0.00000 0.00001 0.00000 2.05441 R26 2.64664 0.00000 0.00001 -0.00000 0.00000 2.64665 R27 2.65566 0.00000 -0.00002 0.00001 -0.00000 2.65566 R28 2.62532 0.00000 -0.00001 0.00001 0.00000 2.62532 R29 2.04904 0.00000 -0.00000 0.00000 -0.00000 2.04904 R30 2.63354 -0.00000 -0.00000 -0.00000 -0.00000 2.63354 R31 2.04924 0.00000 -0.00000 0.00000 -0.00000 2.04924 R32 2.64849 0.00000 -0.00001 0.00001 0.00000 2.64849 R33 2.84624 0.00000 0.00001 -0.00000 0.00001 2.84625 R34 2.61289 0.00000 0.00001 -0.00001 0.00000 2.61289 R35 2.05035 0.00000 -0.00000 0.00000 -0.00000 2.05035 R36 2.04662 0.00000 -0.00000 0.00000 0.00000 2.04663 R37 2.06665 0.00000 0.00001 0.00000 0.00002 2.06667 R38 2.06100 0.00000 0.00000 -0.00000 0.00000 2.06101 R39 2.06671 -0.00000 -0.00002 -0.00000 -0.00002 2.06668 A1 1.93466 -0.00000 0.00000 -0.00000 0.00000 1.93466 A2 1.94620 -0.00000 -0.00001 -0.00000 -0.00001 1.94619 A3 1.94346 -0.00000 -0.00001 0.00000 -0.00001 1.94345 A4 1.87641 0.00000 0.00002 0.00000 0.00002 1.87643 A5 1.87063 0.00000 -0.00000 -0.00000 -0.00000 1.87063 A6 1.88936 0.00000 -0.00001 0.00000 -0.00001 1.88935 A7 2.11577 -0.00000 -0.00000 -0.00000 -0.00000 2.11577 A8 2.11130 0.00000 -0.00000 0.00000 -0.00000 2.11130 A9 2.05598 0.00000 0.00001 -0.00000 0.00001 2.05599 A10 2.10798 -0.00000 0.00000 -0.00000 0.00000 2.10798 A11 2.08853 -0.00000 -0.00001 -0.00000 -0.00001 2.08852 A12 2.08668 0.00000 0.00001 0.00000 0.00001 2.08669 A13 2.12324 -0.00000 -0.00001 0.00000 -0.00001 2.12323 A14 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A15 2.07910 0.00000 0.00001 -0.00001 0.00001 2.07911 A16 2.04875 0.00000 0.00002 -0.00000 0.00001 2.04876 A17 2.03124 0.00000 0.00001 -0.00000 0.00001 2.03125 A18 2.20319 -0.00000 -0.00003 0.00000 -0.00002 2.20317 A19 2.10296 -0.00000 -0.00000 -0.00000 -0.00001 2.10295 A20 2.07501 0.00000 0.00001 0.00000 0.00001 2.07502 A21 2.10521 0.00000 -0.00001 0.00000 -0.00000 2.10521 A22 2.12745 -0.00000 -0.00001 0.00000 -0.00000 2.12745 A23 2.08098 0.00000 0.00001 0.00000 0.00001 2.08099 A24 2.07475 -0.00000 0.00000 -0.00000 -0.00000 2.07475 A25 2.37886 -0.00000 0.00000 -0.00001 -0.00001 2.37885 A26 1.93879 0.00000 0.00001 0.00001 0.00002 1.93881 A27 1.96554 -0.00000 -0.00001 0.00000 -0.00001 1.96552 A28 2.31575 -0.00000 0.00001 -0.00000 0.00001 2.31576 A29 1.99327 0.00000 0.00001 0.00002 0.00003 1.99330 A30 1.97417 -0.00000 -0.00002 -0.00002 -0.00004 1.97413 A31 1.99362 -0.00000 -0.00001 -0.00001 -0.00002 1.99360 A32 2.17880 0.00000 0.00001 0.00001 0.00002 2.17882 A33 2.11077 -0.00000 0.00000 -0.00001 -0.00000 2.11077 A34 2.11263 -0.00000 -0.00001 -0.00000 -0.00001 2.11262 A35 2.05155 0.00000 -0.00001 0.00001 0.00000 2.05155 A36 2.11901 0.00000 0.00001 -0.00000 0.00001 2.11901 A37 2.23567 0.00001 0.00003 0.00000 0.00003 2.23571 A38 2.02335 -0.00000 -0.00000 -0.00000 -0.00000 2.02334 A39 2.02416 -0.00000 -0.00003 -0.00000 -0.00003 2.02414 A40 2.07536 -0.00000 -0.00002 0.00001 -0.00001 2.07535 A41 2.15718 0.00000 0.00002 -0.00000 0.00001 2.15720 A42 2.05064 -0.00000 -0.00000 -0.00000 -0.00000 2.05064 A43 2.11753 0.00000 0.00000 0.00000 0.00000 2.11754 A44 2.07788 0.00000 -0.00000 0.00000 0.00000 2.07788 A45 2.08778 -0.00000 -0.00000 -0.00000 -0.00000 2.08777 A46 2.11216 0.00000 -0.00000 0.00000 -0.00000 2.11215 A47 2.08482 -0.00000 0.00001 -0.00001 -0.00000 2.08482 A48 2.08621 0.00000 -0.00000 0.00001 0.00000 2.08621 A49 2.05633 -0.00000 0.00000 -0.00000 -0.00000 2.05633 A50 2.12120 0.00000 -0.00001 0.00002 0.00001 2.12122 A51 2.10565 -0.00000 0.00001 -0.00002 -0.00001 2.10564 A52 2.11836 0.00000 0.00000 -0.00000 0.00000 2.11836 A53 2.08229 0.00000 0.00000 -0.00000 0.00000 2.08229 A54 2.08254 -0.00000 -0.00001 0.00000 -0.00000 2.08254 A55 2.11135 0.00000 -0.00000 0.00000 -0.00000 2.11135 A56 2.09348 -0.00000 0.00001 -0.00001 0.00000 2.09348 A57 2.07835 -0.00000 -0.00001 0.00001 -0.00000 2.07835 A58 1.94034 -0.00000 -0.00005 -0.00001 -0.00005 1.94029 A59 1.94474 -0.00000 -0.00001 0.00000 -0.00001 1.94474 A60 1.94022 0.00000 0.00004 -0.00000 0.00004 1.94026 A61 1.88320 0.00000 -0.00004 0.00000 -0.00004 1.88316 A62 1.86916 0.00000 0.00001 0.00000 0.00001 1.86917 A63 1.88306 0.00000 0.00005 0.00000 0.00005 1.88312 D1 -1.72179 -0.00000 -0.00061 -0.00001 -0.00062 -1.72242 D2 1.40197 -0.00000 -0.00059 -0.00001 -0.00060 1.40137 D3 0.36814 0.00000 -0.00059 -0.00001 -0.00060 0.36754 D4 -2.79128 0.00000 -0.00056 -0.00001 -0.00057 -2.79185 D5 2.48055 -0.00000 -0.00061 -0.00001 -0.00062 2.47993 D6 -0.67887 -0.00000 -0.00058 -0.00001 -0.00059 -0.67947 D7 3.11950 0.00000 0.00003 0.00000 0.00003 3.11953 D8 -0.02435 0.00000 0.00003 -0.00001 0.00002 -0.02432 D9 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00480 D10 3.13453 -0.00000 0.00001 -0.00001 -0.00000 3.13453 D11 -3.11922 -0.00000 -0.00003 0.00001 -0.00002 -3.11924 D12 0.02438 0.00000 -0.00003 0.00001 -0.00002 0.02436 D13 0.00514 0.00000 -0.00001 0.00001 0.00000 0.00514 D14 -3.13445 0.00000 -0.00001 0.00001 0.00001 -3.13444 D15 0.00133 -0.00000 0.00000 -0.00002 -0.00002 0.00132 D16 3.13968 -0.00000 0.00001 -0.00001 -0.00000 3.13968 D17 -3.13801 -0.00000 -0.00000 -0.00001 -0.00001 -3.13802 D18 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D19 0.00196 0.00000 -0.00000 0.00003 0.00002 0.00199 D20 3.14022 0.00000 0.00002 0.00001 0.00002 3.14024 D21 -3.13639 0.00000 -0.00001 0.00002 0.00001 -3.13638 D22 0.00187 0.00000 0.00001 -0.00000 0.00001 0.00187 D23 -0.00167 -0.00000 -0.00000 -0.00001 -0.00002 -0.00169 D24 3.13735 -0.00000 0.00000 -0.00003 -0.00003 3.13732 D25 -3.13956 -0.00000 -0.00002 0.00001 -0.00002 -3.13957 D26 -0.00053 -0.00000 -0.00002 -0.00001 -0.00003 -0.00056 D27 3.14129 -0.00000 -0.00011 0.00002 -0.00009 3.14120 D28 0.00031 0.00000 -0.00010 0.00011 0.00001 0.00031 D29 -0.00398 -0.00000 -0.00009 0.00000 -0.00009 -0.00407 D30 3.13823 0.00000 -0.00008 0.00008 0.00000 3.13823 D31 -0.00192 0.00000 0.00001 -0.00000 0.00001 -0.00191 D32 3.13768 -0.00000 0.00001 -0.00001 0.00000 3.13768 D33 -3.14090 0.00000 0.00000 0.00002 0.00002 -3.14088 D34 -0.00130 0.00000 0.00001 0.00001 0.00002 -0.00129 D35 -0.00006 0.00000 0.00003 0.00006 0.00009 0.00003 D36 -3.14126 0.00000 0.00003 0.00009 0.00012 -3.14114 D37 3.14092 0.00000 0.00002 -0.00002 -0.00000 3.14091 D38 -0.00028 0.00000 0.00002 0.00001 0.00002 -0.00026 D39 3.14133 0.00000 0.00011 0.00007 0.00018 3.14151 D40 -0.00047 0.00000 0.00013 0.00006 0.00019 -0.00028 D41 -0.00065 -0.00000 0.00011 0.00004 0.00015 -0.00050 D42 3.14073 -0.00000 0.00013 0.00003 0.00016 3.14089 D43 3.14137 -0.00000 0.00014 -0.00028 -0.00014 3.14123 D44 -0.00019 -0.00000 0.00014 -0.00033 -0.00019 -0.00038 D45 -0.00002 -0.00000 0.00013 -0.00027 -0.00015 -0.00017 D46 -3.14158 -0.00000 0.00013 -0.00032 -0.00020 3.14140 D47 3.14150 0.00000 0.00004 -0.00003 0.00001 3.14151 D48 -0.00011 0.00000 0.00003 0.00002 0.00005 -0.00006 D49 -0.00012 0.00000 0.00004 0.00002 0.00006 -0.00006 D50 3.14145 0.00000 0.00004 0.00007 0.00010 3.14155 D51 3.14119 0.00000 0.00023 0.00008 0.00031 3.14150 D52 -0.00040 0.00000 0.00019 0.00010 0.00029 -0.00011 D53 -0.00038 0.00000 0.00024 0.00003 0.00027 -0.00011 D54 3.14122 0.00000 0.00019 0.00006 0.00025 3.14147 D55 -3.14155 -0.00000 -0.00003 -0.00001 -0.00005 3.14159 D56 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 D57 0.00004 -0.00000 0.00001 -0.00004 -0.00003 0.00001 D58 3.14158 -0.00000 0.00003 -0.00002 0.00001 3.14158 D59 3.14156 0.00000 0.00003 0.00001 0.00004 -3.14158 D60 -0.00006 0.00000 0.00005 0.00002 0.00006 -0.00000 D61 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 D62 3.14154 0.00000 0.00000 0.00005 0.00005 3.14158 D63 -0.00006 0.00000 0.00001 0.00003 0.00004 -0.00002 D64 3.14153 0.00000 0.00004 0.00001 0.00005 3.14158 D65 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14159 D66 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00000 D67 0.00006 -0.00000 -0.00003 -0.00001 -0.00004 0.00002 D68 -3.14131 -0.00000 -0.00019 -0.00000 -0.00020 -3.14151 D69 -3.14152 -0.00000 -0.00006 0.00001 -0.00005 -3.14157 D70 0.00029 -0.00000 -0.00022 0.00001 -0.00021 0.00008 D71 -0.00005 0.00000 0.00003 0.00001 0.00003 -0.00001 D72 3.14154 0.00000 0.00005 -0.00002 0.00004 3.14158 D73 3.14133 0.00000 0.00019 -0.00000 0.00018 3.14151 D74 -0.00027 0.00000 0.00022 -0.00002 0.00019 -0.00007 D75 -2.10451 0.00000 0.00200 0.00004 0.00203 -2.10247 D76 -0.00310 -0.00000 0.00190 0.00004 0.00194 -0.00116 D77 2.09805 0.00000 0.00199 0.00004 0.00203 2.10008 D78 1.03731 0.00000 0.00183 0.00005 0.00188 1.03919 D79 3.13872 -0.00000 0.00173 0.00005 0.00178 3.14050 D80 -1.04331 0.00000 0.00182 0.00005 0.00187 -1.04144 D81 0.00003 -0.00000 -0.00001 -0.00002 -0.00002 0.00000 D82 -3.14153 -0.00000 -0.00002 -0.00003 -0.00005 -3.14158 D83 -3.14156 -0.00000 -0.00003 0.00001 -0.00003 3.14159 D84 0.00006 -0.00000 -0.00005 -0.00001 -0.00005 0.00001 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003206 0.001800 NO RMS Displacement 0.000645 0.001200 YES Predicted change in Energy=-2.297716D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538800 0.042827 -0.090173 2 6 0 0.281516 0.001011 1.392922 3 6 0 1.334398 -0.028303 2.309733 4 6 0 1.087394 -0.040435 3.672492 5 6 0 -0.223130 -0.025455 4.185778 6 6 0 -1.280701 -0.000006 3.258904 7 6 0 -1.022354 0.011614 1.897491 8 1 0 -1.858103 0.027550 1.205709 9 1 0 -2.295855 0.007863 3.626002 10 6 0 -0.350303 -0.042337 5.638006 11 6 0 -1.368735 -0.036816 6.532783 12 6 0 -2.835693 -0.009975 6.378304 13 6 0 -3.583810 -0.014216 7.661431 14 6 0 -4.925984 0.008648 7.680373 15 6 0 -5.809191 0.008289 8.839967 16 6 0 -7.194532 0.035010 8.635897 17 6 0 -8.082152 0.035950 9.704620 18 6 0 -7.622433 0.010233 11.019968 19 6 0 -6.236711 -0.016544 11.228110 20 6 0 -5.349405 -0.017583 10.167684 21 1 0 -4.285887 -0.038739 10.371231 22 1 0 -5.852335 -0.036885 12.242536 23 6 0 -8.574216 0.010841 12.187296 24 1 0 -8.408037 0.878512 12.831938 25 1 0 -9.612620 0.034415 11.854656 26 1 0 -8.439956 -0.880359 12.806804 27 1 0 -9.149041 0.057026 9.511607 28 1 0 -7.577063 0.055325 7.621513 29 1 0 -5.414800 0.030086 6.709554 30 1 0 -3.006309 -0.036419 8.578201 31 8 0 -3.427799 0.014412 5.301934 32 1 0 -1.049885 -0.055365 7.570130 33 1 0 0.626919 -0.064448 6.116359 34 1 0 1.924239 -0.065077 4.362163 35 1 0 2.357928 -0.043874 1.951343 36 1 0 0.455999 1.065833 -0.471303 37 1 0 1.539583 -0.318010 -0.332941 38 1 0 -0.185692 -0.564600 -0.636669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505827 0.000000 3 C 2.529345 1.396410 0.000000 4 C 3.803359 2.418180 1.385016 0.000000 5 C 4.343842 2.838206 2.438329 1.407538 0.000000 6 C 3.811659 2.433601 2.782170 2.404281 1.406484 7 C 2.527645 1.398134 2.392867 2.757602 2.424126 8 H 2.724829 2.147958 3.378468 3.842602 3.399522 9 H 4.674019 3.410210 3.861684 3.383913 2.147241 10 C 5.797396 4.292064 3.730391 2.435205 1.457884 11 C 6.892647 5.398419 5.014095 3.770126 2.611699 12 C 7.295972 5.879724 5.826085 4.765812 3.410703 13 C 8.779894 7.364454 7.268400 6.142676 4.834714 14 C 9.499812 8.163955 8.248486 7.226773 5.859197 15 C 10.956532 9.620564 9.678644 8.617892 7.270948 16 C 11.659708 10.409281 10.619181 9.655640 8.270892 17 C 13.048327 11.791373 11.973299 10.976018 9.603416 18 C 13.785574 12.456023 12.493779 11.395134 10.072592 19 C 13.191460 11.799090 11.698687 10.522854 9.260544 20 C 11.827859 10.426124 10.316043 9.144421 7.877941 21 H 11.520644 10.073370 9.827281 8.587506 7.400405 22 H 13.890597 12.463534 12.260089 11.027489 9.828501 23 C 15.290008 13.962184 13.991011 12.878324 11.565735 24 H 15.739290 14.391992 14.368513 13.225095 11.940098 25 H 15.675789 14.399407 14.524004 13.470105 12.123440 26 H 15.741739 14.391580 14.368454 13.225412 11.940233 27 H 13.639965 12.443938 12.719149 11.785133 10.394380 28 H 11.195423 10.027740 10.374784 9.522435 8.117335 29 H 9.037799 7.792011 8.056891 7.176855 5.772864 30 H 9.365618 7.901862 7.624663 6.389398 5.199960 31 O 6.693993 5.388838 5.624376 4.800527 3.393714 32 H 7.823925 6.319312 5.775579 4.445196 3.484000 33 H 6.208085 4.736501 3.871981 2.486986 2.109798 34 H 4.664159 3.394009 2.135822 1.084695 2.154966 35 H 2.735787 2.150659 1.084573 2.139304 3.413927 36 H 1.094831 2.153978 3.114944 4.335149 4.831203 37 H 1.091195 2.159424 2.666412 4.040422 4.859173 38 H 1.092023 2.158110 3.358507 4.523756 4.852636 6 7 8 9 10 6 C 0.000000 7 C 1.385757 0.000000 8 H 2.133017 1.085031 0.000000 9 H 1.079518 2.146991 2.459641 0.000000 10 C 2.554908 3.800791 4.682264 2.799259 0.000000 11 C 3.275269 4.648468 5.349891 3.051380 1.355677 12 C 3.485507 4.833875 5.264298 2.804801 2.593502 13 C 4.968576 6.307513 6.682526 4.236036 3.814525 14 C 5.730405 6.977110 7.164742 4.832753 5.011059 15 C 7.187179 8.432781 8.596124 6.287206 6.328868 16 C 7.992914 9.137967 9.147963 7.006912 7.472402 17 C 9.370607 10.525806 10.534246 8.392355 8.736416 18 C 10.022563 11.259691 11.381893 9.112803 9.047218 19 C 9.384591 10.688815 10.937215 8.562884 8.117864 20 C 8.017849 9.333826 9.618119 7.219309 6.746081 21 H 7.721258 9.080608 9.481841 7.032816 6.155668 22 H 10.080021 11.417137 11.737529 9.321760 8.596057 23 C 11.528731 12.763647 12.872517 10.616665 10.513266 24 H 11.967192 13.223538 13.371424 11.084496 10.841019 25 H 11.971174 13.150601 13.173179 11.011199 11.155408 26 H 11.966299 13.222312 13.369012 11.082690 10.841421 27 H 10.050388 11.136420 11.051994 9.033765 9.614179 28 H 7.660260 8.702330 8.594755 6.622501 7.494658 29 H 5.385040 6.515356 6.553045 4.385955 5.177121 30 H 5.592313 6.969237 7.461642 5.003097 3.962215 31 O 2.963816 4.168501 4.386704 2.022396 3.096311 32 H 4.317755 5.673101 6.416069 4.136736 2.054917 33 H 3.436308 4.530422 5.504387 3.840535 1.088243 34 H 3.390141 3.842251 4.927260 4.284442 2.608033 35 H 3.866686 3.381165 4.282054 4.946196 4.574495 36 H 4.250480 2.984642 3.040636 5.047762 6.261135 37 H 4.577825 3.412770 3.745815 5.521776 6.268961 38 H 4.085744 2.730200 2.557725 4.790706 6.298524 11 12 13 14 15 11 C 0.000000 12 C 1.475313 0.000000 13 C 2.486144 1.485298 0.000000 14 C 3.738054 2.462731 1.342503 0.000000 15 C 5.004276 3.860286 2.518288 1.457639 0.000000 16 C 6.194203 4.908994 3.740230 2.461713 1.400545 17 C 7.425349 6.212231 4.940872 3.749629 2.432024 18 C 7.697128 6.667708 5.252699 4.292288 2.835534 19 C 6.763408 5.923477 4.445120 3.782205 2.426236 20 C 5.390604 4.547329 3.065721 2.523230 1.405314 21 H 4.821147 4.248217 2.799380 2.766349 2.160425 22 H 7.259748 6.594700 5.112068 4.655484 3.403143 23 C 9.159407 8.165504 6.737079 5.798444 4.341656 24 H 9.490466 8.572620 7.127712 6.278533 4.842223 25 H 9.812698 8.713159 7.343845 6.276134 4.853360 26 H 9.490893 8.572685 7.127918 6.278425 4.842149 27 H 8.331587 7.048435 5.865153 4.603256 3.407062 28 H 6.303741 4.902083 3.994058 2.652143 2.147606 29 H 4.050477 2.600600 2.064112 1.087148 2.166721 30 H 2.620187 2.206661 1.083729 2.119736 2.815435 31 O 2.399449 1.228722 2.364823 2.810972 4.264826 32 H 1.085403 2.147468 2.535903 3.878195 4.926209 33 H 2.038826 3.472934 4.485533 5.769421 6.989052 34 H 3.944119 5.169606 6.420776 7.611932 8.936558 35 H 5.905731 6.824429 8.240766 9.267142 10.684460 36 H 7.321387 7.675266 9.144830 9.825131 11.272566 37 H 7.461605 8.017402 9.500075 10.301624 11.758112 38 H 7.285547 7.519306 8.983796 9.590212 11.034427 16 17 18 19 20 16 C 0.000000 17 C 1.389258 0.000000 18 C 2.422294 1.393608 0.000000 19 C 2.763991 2.393623 1.401523 0.000000 20 C 2.398672 2.772219 2.427719 1.382684 0.000000 21 H 3.387777 3.855071 3.399382 2.130833 1.083028 22 H 3.848962 3.379114 2.151777 1.084997 2.135023 23 C 3.810058 2.531094 1.506169 2.526799 3.805134 24 H 4.448691 3.255185 2.157387 2.843949 4.154090 25 H 4.025861 2.639127 2.158271 3.433937 4.585148 26 H 4.448083 3.254411 2.157377 2.844774 4.154616 27 H 2.141835 1.084412 2.146596 3.381340 3.856583 28 H 1.084305 2.143554 3.399057 3.848279 3.383897 29 H 2.622646 4.010639 4.842903 4.592936 3.459077 30 H 4.189230 5.199831 5.222357 4.178267 2.831415 31 O 5.030310 6.406802 7.091607 6.558240 5.231550 32 H 6.237044 7.349637 7.423212 6.347085 5.023405 33 H 8.217850 9.419852 9.597019 8.558137 7.220242 34 H 10.071088 11.343717 11.639201 10.665116 9.306570 35 H 11.659287 13.004420 13.485195 12.646223 11.265519 36 H 11.938773 13.323291 14.086329 13.521840 12.168178 37 H 12.523955 13.908835 14.592424 13.936267 12.562306 38 H 11.638894 13.025245 13.838813 13.329973 11.987377 21 22 23 24 25 21 H 0.000000 22 H 2.440399 0.000000 23 C 4.657286 2.722860 0.000000 24 H 4.887592 2.777942 1.093632 0.000000 25 H 5.529917 3.780910 1.090637 1.765956 0.000000 26 H 4.888418 2.779501 1.093642 1.759340 1.765939 27 H 4.939472 4.281946 2.737128 3.499789 2.388576 28 H 4.289713 4.933259 4.673614 5.340102 4.697172 29 H 3.832370 5.550659 6.323602 6.867524 6.640315 30 H 2.202789 4.639743 6.635464 6.936141 7.374519 31 O 5.141684 7.352072 8.596152 9.069201 9.010581 32 H 4.279971 6.700392 8.828259 9.094018 9.575263 33 H 6.499251 8.916924 11.023739 11.296841 11.738228 34 H 8.641485 11.071413 13.094122 13.393409 13.756688 35 H 10.725428 13.164996 14.976297 15.334410 15.536272 36 H 11.885541 14.235616 15.585182 15.986946 15.948986 37 H 12.189889 14.589794 16.098242 16.543907 16.523721 38 H 11.758486 14.080598 15.334684 15.845912 15.660747 26 27 28 29 30 26 H 0.000000 27 H 3.498544 0.000000 28 H 5.339225 2.458368 0.000000 29 H 6.867091 4.668702 2.346847 0.000000 30 H 6.936702 6.213947 4.670703 3.049114 0.000000 31 O 9.068925 7.103223 4.753790 2.435121 3.303659 32 H 9.094862 8.329363 6.528319 4.449761 2.200946 33 H 11.297610 10.349486 8.341772 6.071506 4.388826 34 H 13.393774 12.212666 10.045527 7.705894 6.487380 35 H 15.334113 13.768736 11.439611 9.113799 8.525863 36 H 16.100738 13.890031 11.447483 9.332939 9.751720 37 H 16.509401 14.536246 12.104791 9.903603 10.007641 38 H 15.778451 13.554171 11.100191 9.036825 9.651357 31 32 33 34 35 31 O 0.000000 32 H 3.286953 0.000000 33 H 4.136453 2.219280 0.000000 34 H 5.434501 4.374536 2.181798 0.000000 35 H 6.686141 6.571460 4.510451 2.449609 0.000000 36 H 7.037018 8.257687 6.686107 5.176589 3.273835 37 H 7.519122 8.320628 6.518490 4.717619 2.441883 38 H 6.790693 8.267871 6.820108 5.448821 3.665919 36 37 38 36 H 0.000000 37 H 1.763043 0.000000 38 H 1.759950 1.769077 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.342398 -1.486302 0.017867 2 6 0 -6.065578 -0.688408 -0.006848 3 6 0 -6.084340 0.707873 -0.003851 4 6 0 -4.904028 1.432525 -0.000466 5 6 0 -3.647676 0.797907 -0.001484 6 6 0 -3.633290 -0.608486 -0.008576 7 6 0 -4.820164 -1.323777 -0.012250 8 1 0 -4.778480 -2.407968 -0.021433 9 1 0 -2.682836 -1.120317 -0.013545 10 6 0 -2.480586 1.671590 0.000610 11 6 0 -1.134680 1.509117 0.000959 12 6 0 -0.271684 0.312545 -0.000781 13 6 0 1.183407 0.610571 0.000340 14 6 0 2.092446 -0.377336 -0.000599 15 6 0 3.545546 -0.262397 0.000172 16 6 0 4.317165 -1.431213 -0.000949 17 6 0 5.705484 -1.380166 -0.000289 18 6 0 6.379240 -0.160250 0.001496 19 6 0 5.610402 1.011566 0.002628 20 6 0 4.228475 0.965817 0.001985 21 1 0 3.671049 1.894378 0.002889 22 1 0 6.110127 1.974630 0.004033 23 6 0 7.883828 -0.091271 0.002117 24 1 0 8.254380 0.442191 0.881970 25 1 0 8.328302 -1.087229 0.002191 26 1 0 8.255078 0.442330 -0.877370 27 1 0 6.273009 -2.304214 -0.001180 28 1 0 3.816241 -2.392874 -0.002347 29 1 0 1.694856 -1.389171 -0.002142 30 1 0 1.481583 1.652472 0.001918 31 8 0 -0.679067 -0.846676 -0.002773 32 1 0 -0.574181 2.438598 0.003316 33 1 0 -2.775668 2.719060 0.003035 34 1 0 -4.948025 2.516327 0.000002 35 1 0 -7.033898 1.231928 -0.006305 36 1 0 -7.570161 -1.825709 1.033535 37 1 0 -8.190982 -0.894137 -0.328476 38 1 0 -7.267272 -2.376337 -0.610390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6088663 0.0872968 0.0828889 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1271.0093294218 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.15D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.49D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -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) = -810.303565059 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000111 -0.000000243 0.000000705 2 6 -0.000000119 -0.000000224 -0.000002027 3 6 0.000001353 -0.000000268 0.000000347 4 6 0.000000540 0.000000802 -0.000001497 5 6 -0.000000952 -0.000000771 0.000003249 6 6 -0.000002667 0.000000760 -0.000002028 7 6 0.000000256 0.000000553 0.000000716 8 1 -0.000000416 -0.000000152 -0.000000220 9 1 0.000000112 -0.000000884 0.000000199 10 6 0.000000894 0.000000158 0.000001725 11 6 0.000002040 0.000000948 -0.000000296 12 6 0.000000738 -0.000000442 0.000000565 13 6 -0.000002199 -0.000000728 -0.000000398 14 6 0.000001796 -0.000000773 0.000001500 15 6 -0.000000405 0.000001094 -0.000003370 16 6 0.000000786 -0.000000101 -0.000000629 17 6 -0.000000540 -0.000000139 0.000001125 18 6 -0.000002493 -0.000000129 0.000000249 19 6 0.000002596 -0.000000263 0.000000274 20 6 -0.000000116 -0.000000405 0.000002873 21 1 0.000000555 0.000000364 -0.000000474 22 1 -0.000000145 0.000000341 0.000000266 23 6 0.000000889 0.000000031 -0.000000262 24 1 -0.000000083 0.000000341 0.000000242 25 1 -0.000000161 -0.000000168 0.000000281 26 1 0.000000043 -0.000000094 -0.000000254 27 1 -0.000000122 0.000000120 -0.000000526 28 1 -0.000000287 0.000000024 -0.000000291 29 1 -0.000000063 -0.000000331 -0.000000787 30 1 -0.000000167 0.000000524 0.000000959 31 8 -0.000001345 0.000000581 -0.000001906 32 1 -0.000000411 0.000000466 -0.000000240 33 1 0.000000034 -0.000000994 -0.000000195 34 1 0.000000162 0.000000063 0.000000473 35 1 0.000000138 -0.000000047 0.000000010 36 1 -0.000000088 0.000000065 -0.000000117 37 1 0.000000083 -0.000000034 -0.000000091 38 1 -0.000000124 -0.000000045 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003370 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002787 RMS 0.000000638 Search for a local minimum. Step number 24 out of a maximum of 196 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 20 21 22 23 24 DE= -2.62D-09 DEPred=-2.30D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.02D-03 DXMaxT set to 9.72D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 0 0 Eigenvalues --- 0.00002 0.00190 0.00237 0.00238 0.00316 Eigenvalues --- 0.00529 0.01129 0.01209 0.01339 0.01390 Eigenvalues --- 0.01603 0.01702 0.01762 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01771 0.01774 0.01780 0.01807 Eigenvalues --- 0.01901 0.02007 0.02264 0.02954 0.03211 Eigenvalues --- 0.04968 0.06390 0.06796 0.06859 0.06947 Eigenvalues --- 0.14000 0.15152 0.15590 0.15913 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16009 0.16024 0.16057 0.16065 Eigenvalues --- 0.16158 0.16302 0.16680 0.20030 0.20812 Eigenvalues --- 0.21712 0.21849 0.22130 0.22215 0.22981 Eigenvalues --- 0.23028 0.23320 0.23884 0.24107 0.24515 Eigenvalues --- 0.24968 0.25473 0.26176 0.28295 0.28524 Eigenvalues --- 0.28685 0.29399 0.30923 0.33250 0.34089 Eigenvalues --- 0.34620 0.34724 0.34751 0.34797 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34820 0.34825 0.34826 0.34851 0.34906 Eigenvalues --- 0.34927 0.35864 0.36430 0.38182 0.38361 Eigenvalues --- 0.38642 0.40497 0.41310 0.41610 0.41807 Eigenvalues --- 0.41835 0.42036 0.42430 0.51147 0.60940 Eigenvalues --- 0.66166 0.76486 0.98649 Eigenvalue 1 is 2.23D-05 Eigenvector: D77 D75 D76 D80 D78 1 -0.40557 -0.40520 -0.39274 -0.38163 -0.38126 D79 D1 D5 D2 D3 1 -0.36880 0.12272 0.12062 0.11964 0.11901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.34503051D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95465 0.04535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015237 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84560 -0.00000 -0.00000 0.00000 -0.00000 2.84560 R2 2.06893 0.00000 0.00000 -0.00000 -0.00000 2.06893 R3 2.06206 0.00000 0.00000 -0.00000 0.00000 2.06206 R4 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R5 2.63883 0.00000 0.00000 0.00000 0.00000 2.63883 R6 2.64209 0.00000 0.00000 0.00000 0.00000 2.64209 R7 2.61730 0.00000 -0.00000 0.00000 0.00000 2.61730 R8 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R9 2.65986 0.00000 0.00000 0.00000 0.00000 2.65986 R10 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R11 2.65787 0.00000 0.00000 0.00000 0.00000 2.65787 R12 2.75500 0.00000 -0.00000 0.00000 0.00000 2.75500 R13 2.61870 0.00000 -0.00000 0.00000 0.00000 2.61870 R14 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R15 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R16 2.56186 -0.00000 0.00000 -0.00000 -0.00000 2.56186 R17 2.05648 -0.00000 -0.00000 0.00000 -0.00000 2.05648 R18 2.78794 0.00000 -0.00000 0.00001 0.00001 2.78794 R19 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R20 2.80681 0.00000 -0.00000 0.00001 0.00001 2.80681 R21 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 R22 2.53696 -0.00000 0.00000 -0.00000 -0.00000 2.53696 R23 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R24 2.75454 -0.00000 -0.00000 -0.00000 -0.00000 2.75454 R25 2.05441 0.00000 -0.00000 0.00000 0.00000 2.05441 R26 2.64665 0.00000 -0.00000 -0.00000 -0.00000 2.64664 R27 2.65566 0.00000 0.00000 0.00001 0.00001 2.65566 R28 2.62532 0.00000 -0.00000 0.00000 0.00000 2.62532 R29 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R30 2.63354 0.00000 0.00000 -0.00000 -0.00000 2.63354 R31 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R32 2.64849 0.00000 -0.00000 0.00001 0.00001 2.64850 R33 2.84625 -0.00000 -0.00000 -0.00000 -0.00000 2.84625 R34 2.61289 -0.00000 -0.00000 -0.00000 -0.00000 2.61289 R35 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R36 2.04663 0.00000 -0.00000 0.00000 0.00000 2.04663 R37 2.06667 0.00000 -0.00000 0.00000 0.00000 2.06667 R38 2.06101 0.00000 -0.00000 0.00000 -0.00000 2.06101 R39 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 A1 1.93466 -0.00000 -0.00000 -0.00000 -0.00000 1.93466 A2 1.94619 0.00000 0.00000 -0.00000 -0.00000 1.94619 A3 1.94345 0.00000 0.00000 0.00000 0.00000 1.94345 A4 1.87643 -0.00000 -0.00000 0.00000 0.00000 1.87643 A5 1.87063 -0.00000 0.00000 -0.00000 0.00000 1.87063 A6 1.88935 -0.00000 0.00000 0.00000 0.00000 1.88935 A7 2.11577 0.00000 0.00000 -0.00000 -0.00000 2.11577 A8 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A9 2.05599 -0.00000 -0.00000 -0.00000 -0.00000 2.05598 A10 2.10798 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A11 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08852 A12 2.08669 0.00000 -0.00000 0.00000 0.00000 2.08669 A13 2.12323 0.00000 0.00000 0.00000 0.00000 2.12324 A14 2.08084 -0.00000 -0.00000 0.00000 0.00000 2.08084 A15 2.07911 -0.00000 -0.00000 -0.00000 -0.00000 2.07911 A16 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 A17 2.03125 0.00000 -0.00000 0.00000 -0.00000 2.03125 A18 2.20317 0.00000 0.00000 0.00000 0.00000 2.20317 A19 2.10295 -0.00000 0.00000 -0.00000 -0.00000 2.10295 A20 2.07502 -0.00000 -0.00000 0.00000 0.00000 2.07502 A21 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A22 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A23 2.08099 -0.00000 -0.00000 0.00000 -0.00000 2.08099 A24 2.07475 -0.00000 0.00000 -0.00000 -0.00000 2.07475 A25 2.37885 -0.00000 0.00000 -0.00001 -0.00001 2.37885 A26 1.93881 0.00000 -0.00000 0.00001 0.00000 1.93881 A27 1.96552 0.00000 0.00000 0.00000 0.00000 1.96553 A28 2.31576 -0.00000 -0.00000 0.00000 0.00000 2.31576 A29 1.99330 0.00000 -0.00000 0.00001 0.00001 1.99331 A30 1.97413 0.00000 0.00000 -0.00001 -0.00001 1.97412 A31 1.99360 0.00000 0.00000 -0.00000 -0.00000 1.99360 A32 2.17882 0.00000 -0.00000 0.00000 0.00000 2.17882 A33 2.11077 -0.00000 0.00000 -0.00000 -0.00000 2.11076 A34 2.11262 0.00000 0.00000 0.00000 0.00000 2.11262 A35 2.05155 0.00000 -0.00000 0.00000 0.00000 2.05156 A36 2.11901 -0.00000 -0.00000 -0.00000 -0.00000 2.11901 A37 2.23571 -0.00000 -0.00000 0.00000 0.00000 2.23571 A38 2.02334 0.00000 0.00000 -0.00000 -0.00000 2.02334 A39 2.02414 0.00000 0.00000 -0.00000 -0.00000 2.02414 A40 2.07535 0.00000 0.00000 0.00000 0.00000 2.07536 A41 2.15720 -0.00000 -0.00000 -0.00000 -0.00000 2.15719 A42 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 A43 2.11754 -0.00000 -0.00000 0.00000 -0.00000 2.11754 A44 2.07788 0.00000 -0.00000 0.00000 0.00000 2.07788 A45 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A46 2.11215 0.00000 0.00000 0.00000 0.00000 2.11216 A47 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A48 2.08621 0.00000 -0.00000 0.00000 0.00000 2.08622 A49 2.05633 -0.00000 0.00000 -0.00000 -0.00000 2.05633 A50 2.12122 0.00000 -0.00000 0.00001 0.00001 2.12122 A51 2.10564 -0.00000 0.00000 -0.00001 -0.00001 2.10563 A52 2.11836 -0.00000 -0.00000 -0.00000 -0.00000 2.11836 A53 2.08229 -0.00000 -0.00000 -0.00000 -0.00000 2.08229 A54 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A55 2.11135 0.00000 0.00000 0.00000 0.00000 2.11136 A56 2.09348 -0.00000 -0.00000 -0.00000 -0.00000 2.09348 A57 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A58 1.94029 0.00000 0.00000 -0.00000 0.00000 1.94029 A59 1.94474 0.00000 0.00000 0.00000 0.00000 1.94474 A60 1.94026 -0.00000 -0.00000 -0.00000 -0.00000 1.94026 A61 1.88316 -0.00000 0.00000 -0.00000 0.00000 1.88316 A62 1.86917 0.00000 -0.00000 0.00000 0.00000 1.86917 A63 1.88312 -0.00000 -0.00000 0.00000 -0.00000 1.88311 D1 -1.72242 0.00000 0.00003 0.00001 0.00004 -1.72238 D2 1.40137 -0.00000 0.00003 0.00001 0.00004 1.40141 D3 0.36754 -0.00000 0.00003 0.00001 0.00004 0.36758 D4 -2.79185 -0.00000 0.00003 0.00001 0.00003 -2.79182 D5 2.47993 0.00000 0.00003 0.00001 0.00004 2.47997 D6 -0.67947 0.00000 0.00003 0.00001 0.00004 -0.67943 D7 3.11953 -0.00000 -0.00000 -0.00001 -0.00001 3.11952 D8 -0.02432 -0.00000 -0.00000 -0.00000 -0.00000 -0.02432 D9 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00481 D10 3.13453 0.00000 0.00000 -0.00000 -0.00000 3.13453 D11 -3.11924 -0.00000 0.00000 0.00000 0.00000 -3.11924 D12 0.02436 0.00000 0.00000 0.00001 0.00001 0.02437 D13 0.00514 -0.00000 -0.00000 -0.00000 -0.00000 0.00514 D14 -3.13444 0.00000 -0.00000 0.00001 0.00001 -3.13444 D15 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D16 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D17 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D18 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 D19 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D20 3.14024 0.00000 -0.00000 0.00001 0.00001 3.14025 D21 -3.13638 -0.00000 -0.00000 0.00000 0.00000 -3.13638 D22 0.00187 0.00000 -0.00000 0.00001 0.00001 0.00188 D23 -0.00169 -0.00000 0.00000 -0.00001 -0.00000 -0.00169 D24 3.13732 -0.00000 0.00000 -0.00002 -0.00001 3.13731 D25 -3.13957 -0.00000 0.00000 -0.00002 -0.00002 -3.13959 D26 -0.00056 -0.00000 0.00000 -0.00003 -0.00003 -0.00059 D27 3.14120 -0.00000 0.00000 -0.00012 -0.00011 3.14109 D28 0.00031 -0.00000 -0.00000 -0.00010 -0.00010 0.00021 D29 -0.00407 -0.00000 0.00000 -0.00011 -0.00010 -0.00417 D30 3.13823 -0.00000 -0.00000 -0.00009 -0.00009 3.13814 D31 -0.00191 0.00000 -0.00000 0.00001 0.00001 -0.00190 D32 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D33 -3.14088 0.00000 -0.00000 0.00002 0.00001 -3.14086 D34 -0.00129 0.00000 -0.00000 0.00001 0.00001 -0.00128 D35 0.00003 0.00000 -0.00000 0.00003 0.00003 0.00006 D36 -3.14114 0.00000 -0.00001 0.00003 0.00003 -3.14111 D37 3.14091 0.00000 0.00000 0.00002 0.00002 3.14093 D38 -0.00026 0.00000 -0.00000 0.00002 0.00001 -0.00024 D39 3.14151 -0.00000 -0.00001 0.00006 0.00005 3.14156 D40 -0.00028 -0.00000 -0.00001 0.00006 0.00006 -0.00023 D41 -0.00050 0.00000 -0.00001 0.00006 0.00005 -0.00045 D42 3.14089 0.00000 -0.00001 0.00006 0.00006 3.14095 D43 3.14123 0.00000 0.00001 0.00014 0.00015 3.14138 D44 -0.00038 0.00000 0.00001 0.00015 0.00015 -0.00023 D45 -0.00017 0.00000 0.00001 0.00013 0.00014 -0.00003 D46 3.14140 0.00000 0.00001 0.00014 0.00015 3.14155 D47 3.14151 0.00000 -0.00000 0.00002 0.00002 3.14153 D48 -0.00006 0.00000 -0.00000 0.00003 0.00002 -0.00004 D49 -0.00006 0.00000 -0.00000 0.00001 0.00001 -0.00005 D50 3.14155 0.00000 -0.00000 0.00002 0.00001 3.14157 D51 3.14150 0.00000 -0.00001 0.00007 0.00006 3.14155 D52 -0.00011 -0.00000 -0.00001 0.00006 0.00005 -0.00006 D53 -0.00011 0.00000 -0.00001 0.00006 0.00005 -0.00006 D54 3.14147 0.00000 -0.00001 0.00006 0.00004 3.14151 D55 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 D56 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 D57 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D58 3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14158 D59 -3.14158 0.00000 -0.00000 0.00002 0.00002 -3.14157 D60 -0.00000 0.00000 -0.00000 0.00003 0.00003 0.00003 D61 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 D62 3.14158 0.00000 -0.00000 0.00002 0.00002 -3.14158 D63 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 D64 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D65 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D66 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D67 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D68 -3.14151 0.00000 0.00001 -0.00000 0.00001 -3.14150 D69 -3.14157 0.00000 0.00000 0.00000 0.00001 -3.14157 D70 0.00008 0.00000 0.00001 -0.00000 0.00001 0.00009 D71 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 D72 3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14157 D73 3.14151 -0.00000 -0.00001 0.00000 -0.00001 3.14150 D74 -0.00007 -0.00000 -0.00001 -0.00001 -0.00001 -0.00009 D75 -2.10247 -0.00000 -0.00009 -0.00001 -0.00010 -2.10258 D76 -0.00116 0.00000 -0.00009 -0.00001 -0.00010 -0.00126 D77 2.10008 -0.00000 -0.00009 -0.00001 -0.00010 2.09998 D78 1.03919 -0.00000 -0.00009 -0.00002 -0.00010 1.03908 D79 3.14050 0.00000 -0.00008 -0.00002 -0.00010 3.14040 D80 -1.04144 -0.00000 -0.00008 -0.00002 -0.00010 -1.04154 D81 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D82 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D83 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D84 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000734 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-3.833462D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5058 -DE/DX = 0.0 ! ! R2 R(1,36) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,37) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,38) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3964 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3981 -DE/DX = 0.0 ! ! R7 R(3,4) 1.385 -DE/DX = 0.0 ! ! R8 R(3,35) 1.0846 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R10 R(4,34) 1.0847 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4065 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4579 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3858 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,8) 1.085 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3557 -DE/DX = 0.0 ! ! R17 R(10,33) 1.0882 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4753 -DE/DX = 0.0 ! ! R19 R(11,32) 1.0854 -DE/DX = 0.0 ! ! R20 R(12,13) 1.4853 -DE/DX = 0.0 ! ! R21 R(12,31) 1.2287 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3425 -DE/DX = 0.0 ! ! R23 R(13,30) 1.0837 -DE/DX = 0.0 ! ! R24 R(14,15) 1.4576 -DE/DX = 0.0 ! ! R25 R(14,29) 1.0871 -DE/DX = 0.0 ! ! R26 R(15,16) 1.4005 -DE/DX = 0.0 ! ! R27 R(15,20) 1.4053 -DE/DX = 0.0 ! ! R28 R(16,17) 1.3893 -DE/DX = 0.0 ! ! R29 R(16,28) 1.0843 -DE/DX = 0.0 ! ! R30 R(17,18) 1.3936 -DE/DX = 0.0 ! ! R31 R(17,27) 1.0844 -DE/DX = 0.0 ! ! R32 R(18,19) 1.4015 -DE/DX = 0.0 ! ! R33 R(18,23) 1.5062 -DE/DX = 0.0 ! ! R34 R(19,20) 1.3827 -DE/DX = 0.0 ! ! R35 R(19,22) 1.085 -DE/DX = 0.0 ! ! R36 R(20,21) 1.083 -DE/DX = 0.0 ! ! R37 R(23,24) 1.0936 -DE/DX = 0.0 ! ! R38 R(23,25) 1.0906 -DE/DX = 0.0 ! ! R39 R(23,26) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,36) 110.8478 -DE/DX = 0.0 ! ! A2 A(2,1,37) 111.5085 -DE/DX = 0.0 ! ! A3 A(2,1,38) 111.3514 -DE/DX = 0.0 ! ! A4 A(36,1,37) 107.5117 -DE/DX = 0.0 ! ! A5 A(36,1,38) 107.1791 -DE/DX = 0.0 ! ! A6 A(37,1,38) 108.2519 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.2246 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9686 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.7993 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7781 -DE/DX = 0.0 ! ! A11 A(2,3,35) 119.6634 -DE/DX = 0.0 ! ! A12 A(4,3,35) 119.5583 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.6523 -DE/DX = 0.0 ! ! A14 A(3,4,34) 119.2231 -DE/DX = 0.0 ! ! A15 A(5,4,34) 119.1243 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.3855 -DE/DX = 0.0 ! ! A17 A(4,5,10) 116.3818 -DE/DX = 0.0 ! ! A18 A(6,5,10) 126.2324 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.4903 -DE/DX = 0.0 ! ! A20 A(5,6,9) 118.8898 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.6197 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.8937 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.2317 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.8745 -DE/DX = 0.0 ! ! A25 A(5,10,11) 136.2982 -DE/DX = 0.0 ! ! A26 A(5,10,33) 111.0856 -DE/DX = 0.0 ! ! A27 A(11,10,33) 112.6162 -DE/DX = 0.0 ! ! A28 A(10,11,12) 132.6832 -DE/DX = 0.0 ! ! A29 A(10,11,32) 114.2077 -DE/DX = 0.0 ! ! A30 A(12,11,32) 113.1091 -DE/DX = 0.0 ! ! A31 A(11,12,13) 114.2249 -DE/DX = 0.0 ! ! A32 A(11,12,31) 124.8371 -DE/DX = 0.0 ! ! A33 A(13,12,31) 120.9379 -DE/DX = 0.0 ! ! A34 A(12,13,14) 121.0441 -DE/DX = 0.0 ! ! A35 A(12,13,30) 117.5453 -DE/DX = 0.0 ! ! A36 A(14,13,30) 121.4105 -DE/DX = 0.0 ! ! A37 A(13,14,15) 128.0965 -DE/DX = 0.0 ! ! A38 A(13,14,29) 115.929 -DE/DX = 0.0 ! ! A39 A(15,14,29) 115.9744 -DE/DX = 0.0 ! ! A40 A(14,15,16) 118.909 -DE/DX = 0.0 ! ! A41 A(14,15,20) 123.5982 -DE/DX = 0.0 ! ! A42 A(16,15,20) 117.4929 -DE/DX = 0.0 ! ! A43 A(15,16,17) 121.3258 -DE/DX = 0.0 ! ! A44 A(15,16,28) 119.0536 -DE/DX = 0.0 ! ! A45 A(17,16,28) 119.6206 -DE/DX = 0.0 ! ! A46 A(16,17,18) 121.0175 -DE/DX = 0.0 ! ! A47 A(16,17,27) 119.4512 -DE/DX = 0.0 ! ! A48 A(18,17,27) 119.5312 -DE/DX = 0.0 ! ! A49 A(17,18,19) 117.8191 -DE/DX = 0.0 ! ! A50 A(17,18,23) 121.5367 -DE/DX = 0.0 ! ! A51 A(19,18,23) 120.6442 -DE/DX = 0.0 ! ! A52 A(18,19,20) 121.3731 -DE/DX = 0.0 ! ! A53 A(18,19,22) 119.3065 -DE/DX = 0.0 ! ! A54 A(20,19,22) 119.3205 -DE/DX = 0.0 ! ! A55 A(15,20,19) 120.9716 -DE/DX = 0.0 ! ! A56 A(15,20,21) 119.9476 -DE/DX = 0.0 ! ! A57 A(19,20,21) 119.0808 -DE/DX = 0.0 ! ! A58 A(18,23,24) 111.1704 -DE/DX = 0.0 ! ! A59 A(18,23,25) 111.4252 -DE/DX = 0.0 ! ! A60 A(18,23,26) 111.169 -DE/DX = 0.0 ! ! A61 A(24,23,25) 107.8969 -DE/DX = 0.0 ! ! A62 A(24,23,26) 107.0956 -DE/DX = 0.0 ! ! A63 A(25,23,26) 107.8946 -DE/DX = 0.0 ! ! D1 D(36,1,2,3) -98.6872 -DE/DX = 0.0 ! ! D2 D(36,1,2,7) 80.2926 -DE/DX = 0.0 ! ! D3 D(37,1,2,3) 21.0588 -DE/DX = 0.0 ! ! D4 D(37,1,2,7) -159.9614 -DE/DX = 0.0 ! ! D5 D(38,1,2,3) 142.0896 -DE/DX = 0.0 ! ! D6 D(38,1,2,7) -38.9305 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.7359 -DE/DX = 0.0 ! ! D8 D(1,2,3,35) -1.3935 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.2752 -DE/DX = 0.0 ! ! D10 D(7,2,3,35) 179.5954 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -178.7194 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 1.3957 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.2944 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.5905 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0754 -DE/DX = 0.0 ! ! D16 D(2,3,4,34) 179.8903 -DE/DX = 0.0 ! ! D17 D(35,3,4,5) -179.7954 -DE/DX = 0.0 ! ! D18 D(35,3,4,34) 0.0196 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.1138 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.9224 -DE/DX = 0.0 ! ! D21 D(34,4,5,6) -179.7013 -DE/DX = 0.0 ! ! D22 D(34,4,5,10) 0.1072 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0968 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.7552 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.8842 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.0322 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 179.9777 -DE/DX = 0.0 ! ! D28 D(4,5,10,33) 0.0179 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) -0.233 -DE/DX = 0.0 ! ! D30 D(6,5,10,33) 179.8072 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.1094 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 179.7758 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) -179.9589 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.0736 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) 0.0018 -DE/DX = 0.0 ! ! D36 D(5,10,11,32) -179.974 -DE/DX = 0.0 ! ! D37 D(33,10,11,12) 179.9611 -DE/DX = 0.0 ! ! D38 D(33,10,11,32) -0.0146 -DE/DX = 0.0 ! ! D39 D(10,11,12,13) 179.9954 -DE/DX = 0.0 ! ! D40 D(10,11,12,31) -0.0162 -DE/DX = 0.0 ! ! D41 D(32,11,12,13) -0.0286 -DE/DX = 0.0 ! ! D42 D(32,11,12,31) 179.9597 -DE/DX = 0.0 ! ! D43 D(11,12,13,14) 179.9792 -DE/DX = 0.0 ! ! D44 D(11,12,13,30) -0.022 -DE/DX = 0.0 ! ! D45 D(31,12,13,14) -0.0096 -DE/DX = 0.0 ! ! D46 D(31,12,13,30) 179.9892 -DE/DX = 0.0 ! ! D47 D(12,13,14,15) 179.9954 -DE/DX = 0.0 ! ! D48 D(12,13,14,29) -0.0036 -DE/DX = 0.0 ! ! D49 D(30,13,14,15) -0.0034 -DE/DX = 0.0 ! ! D50 D(30,13,14,29) 179.9976 -DE/DX = 0.0 ! ! D51 D(13,14,15,16) 179.9945 -DE/DX = 0.0 ! ! D52 D(13,14,15,20) -0.0061 -DE/DX = 0.0 ! ! D53 D(29,14,15,16) -0.0066 -DE/DX = 0.0 ! ! D54 D(29,14,15,20) 179.9929 -DE/DX = 0.0 ! ! D55 D(14,15,16,17) 179.9998 -DE/DX = 0.0 ! ! D56 D(14,15,16,28) -0.0009 -DE/DX = 0.0 ! ! D57 D(20,15,16,17) 0.0003 -DE/DX = 0.0 ! ! D58 D(20,15,16,28) 179.9996 -DE/DX = 0.0 ! ! D59 D(14,15,20,19) -179.9994 -DE/DX = 0.0 ! ! D60 D(14,15,20,21) -0.0001 -DE/DX = 0.0 ! ! D61 D(16,15,20,19) 0.0 -DE/DX = 0.0 ! ! D62 D(16,15,20,21) -180.0006 -DE/DX = 0.0 ! ! D63 D(15,16,17,18) -0.001 -DE/DX = 0.0 ! ! D64 D(15,16,17,27) 179.9992 -DE/DX = 0.0 ! ! D65 D(28,16,17,18) 179.9998 -DE/DX = 0.0 ! ! D66 D(28,16,17,27) -0.0001 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 0.0012 -DE/DX = 0.0 ! ! D68 D(16,17,18,23) -179.995 -DE/DX = 0.0 ! ! D69 D(27,17,18,19) -179.9989 -DE/DX = 0.0 ! ! D70 D(27,17,18,23) 0.0048 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -0.0008 -DE/DX = 0.0 ! ! D72 D(17,18,19,22) 179.9995 -DE/DX = 0.0 ! ! D73 D(23,18,19,20) 179.9954 -DE/DX = 0.0 ! ! D74 D(23,18,19,22) -0.0043 -DE/DX = 0.0 ! ! D75 D(17,18,23,24) -120.4629 -DE/DX = 0.0 ! ! D76 D(17,18,23,25) -0.0665 -DE/DX = 0.0 ! ! D77 D(17,18,23,26) 120.326 -DE/DX = 0.0 ! ! D78 D(19,18,23,24) 59.541 -DE/DX = 0.0 ! ! D79 D(19,18,23,25) 179.9373 -DE/DX = 0.0 ! ! D80 D(19,18,23,26) -59.6701 -DE/DX = 0.0 ! ! D81 D(18,19,20,15) 0.0002 -DE/DX = 0.0 ! ! D82 D(18,19,20,21) -179.9992 -DE/DX = 0.0 ! ! D83 D(22,19,20,15) -180.0001 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) 0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538800 0.042827 -0.090173 2 6 0 0.281516 0.001011 1.392922 3 6 0 1.334398 -0.028303 2.309733 4 6 0 1.087394 -0.040435 3.672492 5 6 0 -0.223130 -0.025455 4.185778 6 6 0 -1.280701 -0.000006 3.258904 7 6 0 -1.022354 0.011614 1.897491 8 1 0 -1.858103 0.027550 1.205709 9 1 0 -2.295855 0.007863 3.626002 10 6 0 -0.350303 -0.042337 5.638006 11 6 0 -1.368735 -0.036816 6.532783 12 6 0 -2.835693 -0.009975 6.378304 13 6 0 -3.583810 -0.014216 7.661431 14 6 0 -4.925984 0.008648 7.680373 15 6 0 -5.809191 0.008289 8.839967 16 6 0 -7.194532 0.035010 8.635897 17 6 0 -8.082152 0.035950 9.704620 18 6 0 -7.622433 0.010233 11.019968 19 6 0 -6.236711 -0.016544 11.228110 20 6 0 -5.349405 -0.017583 10.167684 21 1 0 -4.285887 -0.038739 10.371231 22 1 0 -5.852335 -0.036885 12.242536 23 6 0 -8.574216 0.010841 12.187296 24 1 0 -8.408037 0.878512 12.831938 25 1 0 -9.612620 0.034415 11.854656 26 1 0 -8.439956 -0.880359 12.806804 27 1 0 -9.149041 0.057026 9.511607 28 1 0 -7.577063 0.055325 7.621513 29 1 0 -5.414800 0.030086 6.709554 30 1 0 -3.006309 -0.036419 8.578201 31 8 0 -3.427799 0.014412 5.301934 32 1 0 -1.049885 -0.055365 7.570130 33 1 0 0.626919 -0.064448 6.116359 34 1 0 1.924239 -0.065077 4.362163 35 1 0 2.357928 -0.043874 1.951343 36 1 0 0.455999 1.065833 -0.471303 37 1 0 1.539583 -0.318010 -0.332941 38 1 0 -0.185692 -0.564600 -0.636669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505827 0.000000 3 C 2.529345 1.396410 0.000000 4 C 3.803359 2.418180 1.385016 0.000000 5 C 4.343842 2.838206 2.438329 1.407538 0.000000 6 C 3.811659 2.433601 2.782170 2.404281 1.406484 7 C 2.527645 1.398134 2.392867 2.757602 2.424126 8 H 2.724829 2.147958 3.378468 3.842602 3.399522 9 H 4.674019 3.410210 3.861684 3.383913 2.147241 10 C 5.797396 4.292064 3.730391 2.435205 1.457884 11 C 6.892647 5.398419 5.014095 3.770126 2.611699 12 C 7.295972 5.879724 5.826085 4.765812 3.410703 13 C 8.779894 7.364454 7.268400 6.142676 4.834714 14 C 9.499812 8.163955 8.248486 7.226773 5.859197 15 C 10.956532 9.620564 9.678644 8.617892 7.270948 16 C 11.659708 10.409281 10.619181 9.655640 8.270892 17 C 13.048327 11.791373 11.973299 10.976018 9.603416 18 C 13.785574 12.456023 12.493779 11.395134 10.072592 19 C 13.191460 11.799090 11.698687 10.522854 9.260544 20 C 11.827859 10.426124 10.316043 9.144421 7.877941 21 H 11.520644 10.073370 9.827281 8.587506 7.400405 22 H 13.890597 12.463534 12.260089 11.027489 9.828501 23 C 15.290008 13.962184 13.991011 12.878324 11.565735 24 H 15.739290 14.391992 14.368513 13.225095 11.940098 25 H 15.675789 14.399407 14.524004 13.470105 12.123440 26 H 15.741739 14.391580 14.368454 13.225412 11.940233 27 H 13.639965 12.443938 12.719149 11.785133 10.394380 28 H 11.195423 10.027740 10.374784 9.522435 8.117335 29 H 9.037799 7.792011 8.056891 7.176855 5.772864 30 H 9.365618 7.901862 7.624663 6.389398 5.199960 31 O 6.693993 5.388838 5.624376 4.800527 3.393714 32 H 7.823925 6.319312 5.775579 4.445196 3.484000 33 H 6.208085 4.736501 3.871981 2.486986 2.109798 34 H 4.664159 3.394009 2.135822 1.084695 2.154966 35 H 2.735787 2.150659 1.084573 2.139304 3.413927 36 H 1.094831 2.153978 3.114944 4.335149 4.831203 37 H 1.091195 2.159424 2.666412 4.040422 4.859173 38 H 1.092023 2.158110 3.358507 4.523756 4.852636 6 7 8 9 10 6 C 0.000000 7 C 1.385757 0.000000 8 H 2.133017 1.085031 0.000000 9 H 1.079518 2.146991 2.459641 0.000000 10 C 2.554908 3.800791 4.682264 2.799259 0.000000 11 C 3.275269 4.648468 5.349891 3.051380 1.355677 12 C 3.485507 4.833875 5.264298 2.804801 2.593502 13 C 4.968576 6.307513 6.682526 4.236036 3.814525 14 C 5.730405 6.977110 7.164742 4.832753 5.011059 15 C 7.187179 8.432781 8.596124 6.287206 6.328868 16 C 7.992914 9.137967 9.147963 7.006912 7.472402 17 C 9.370607 10.525806 10.534246 8.392355 8.736416 18 C 10.022563 11.259691 11.381893 9.112803 9.047218 19 C 9.384591 10.688815 10.937215 8.562884 8.117864 20 C 8.017849 9.333826 9.618119 7.219309 6.746081 21 H 7.721258 9.080608 9.481841 7.032816 6.155668 22 H 10.080021 11.417137 11.737529 9.321760 8.596057 23 C 11.528731 12.763647 12.872517 10.616665 10.513266 24 H 11.967192 13.223538 13.371424 11.084496 10.841019 25 H 11.971174 13.150601 13.173179 11.011199 11.155408 26 H 11.966299 13.222312 13.369012 11.082690 10.841421 27 H 10.050388 11.136420 11.051994 9.033765 9.614179 28 H 7.660260 8.702330 8.594755 6.622501 7.494658 29 H 5.385040 6.515356 6.553045 4.385955 5.177121 30 H 5.592313 6.969237 7.461642 5.003097 3.962215 31 O 2.963816 4.168501 4.386704 2.022396 3.096311 32 H 4.317755 5.673101 6.416069 4.136736 2.054917 33 H 3.436308 4.530422 5.504387 3.840535 1.088243 34 H 3.390141 3.842251 4.927260 4.284442 2.608033 35 H 3.866686 3.381165 4.282054 4.946196 4.574495 36 H 4.250480 2.984642 3.040636 5.047762 6.261135 37 H 4.577825 3.412770 3.745815 5.521776 6.268961 38 H 4.085744 2.730200 2.557725 4.790706 6.298524 11 12 13 14 15 11 C 0.000000 12 C 1.475313 0.000000 13 C 2.486144 1.485298 0.000000 14 C 3.738054 2.462731 1.342503 0.000000 15 C 5.004276 3.860286 2.518288 1.457639 0.000000 16 C 6.194203 4.908994 3.740230 2.461713 1.400545 17 C 7.425349 6.212231 4.940872 3.749629 2.432024 18 C 7.697128 6.667708 5.252699 4.292288 2.835534 19 C 6.763408 5.923477 4.445120 3.782205 2.426236 20 C 5.390604 4.547329 3.065721 2.523230 1.405314 21 H 4.821147 4.248217 2.799380 2.766349 2.160425 22 H 7.259748 6.594700 5.112068 4.655484 3.403143 23 C 9.159407 8.165504 6.737079 5.798444 4.341656 24 H 9.490466 8.572620 7.127712 6.278533 4.842223 25 H 9.812698 8.713159 7.343845 6.276134 4.853360 26 H 9.490893 8.572685 7.127918 6.278425 4.842149 27 H 8.331587 7.048435 5.865153 4.603256 3.407062 28 H 6.303741 4.902083 3.994058 2.652143 2.147606 29 H 4.050477 2.600600 2.064112 1.087148 2.166721 30 H 2.620187 2.206661 1.083729 2.119736 2.815435 31 O 2.399449 1.228722 2.364823 2.810972 4.264826 32 H 1.085403 2.147468 2.535903 3.878195 4.926209 33 H 2.038826 3.472934 4.485533 5.769421 6.989052 34 H 3.944119 5.169606 6.420776 7.611932 8.936558 35 H 5.905731 6.824429 8.240766 9.267142 10.684460 36 H 7.321387 7.675266 9.144830 9.825131 11.272566 37 H 7.461605 8.017402 9.500075 10.301624 11.758112 38 H 7.285547 7.519306 8.983796 9.590212 11.034427 16 17 18 19 20 16 C 0.000000 17 C 1.389258 0.000000 18 C 2.422294 1.393608 0.000000 19 C 2.763991 2.393623 1.401523 0.000000 20 C 2.398672 2.772219 2.427719 1.382684 0.000000 21 H 3.387777 3.855071 3.399382 2.130833 1.083028 22 H 3.848962 3.379114 2.151777 1.084997 2.135023 23 C 3.810058 2.531094 1.506169 2.526799 3.805134 24 H 4.448691 3.255185 2.157387 2.843949 4.154090 25 H 4.025861 2.639127 2.158271 3.433937 4.585148 26 H 4.448083 3.254411 2.157377 2.844774 4.154616 27 H 2.141835 1.084412 2.146596 3.381340 3.856583 28 H 1.084305 2.143554 3.399057 3.848279 3.383897 29 H 2.622646 4.010639 4.842903 4.592936 3.459077 30 H 4.189230 5.199831 5.222357 4.178267 2.831415 31 O 5.030310 6.406802 7.091607 6.558240 5.231550 32 H 6.237044 7.349637 7.423212 6.347085 5.023405 33 H 8.217850 9.419852 9.597019 8.558137 7.220242 34 H 10.071088 11.343717 11.639201 10.665116 9.306570 35 H 11.659287 13.004420 13.485195 12.646223 11.265519 36 H 11.938773 13.323291 14.086329 13.521840 12.168178 37 H 12.523955 13.908835 14.592424 13.936267 12.562306 38 H 11.638894 13.025245 13.838813 13.329973 11.987377 21 22 23 24 25 21 H 0.000000 22 H 2.440399 0.000000 23 C 4.657286 2.722860 0.000000 24 H 4.887592 2.777942 1.093632 0.000000 25 H 5.529917 3.780910 1.090637 1.765956 0.000000 26 H 4.888418 2.779501 1.093642 1.759340 1.765939 27 H 4.939472 4.281946 2.737128 3.499789 2.388576 28 H 4.289713 4.933259 4.673614 5.340102 4.697172 29 H 3.832370 5.550659 6.323602 6.867524 6.640315 30 H 2.202789 4.639743 6.635464 6.936141 7.374519 31 O 5.141684 7.352072 8.596152 9.069201 9.010581 32 H 4.279971 6.700392 8.828259 9.094018 9.575263 33 H 6.499251 8.916924 11.023739 11.296841 11.738228 34 H 8.641485 11.071413 13.094122 13.393409 13.756688 35 H 10.725428 13.164996 14.976297 15.334410 15.536272 36 H 11.885541 14.235616 15.585182 15.986946 15.948986 37 H 12.189889 14.589794 16.098242 16.543907 16.523721 38 H 11.758486 14.080598 15.334684 15.845912 15.660747 26 27 28 29 30 26 H 0.000000 27 H 3.498544 0.000000 28 H 5.339225 2.458368 0.000000 29 H 6.867091 4.668702 2.346847 0.000000 30 H 6.936702 6.213947 4.670703 3.049114 0.000000 31 O 9.068925 7.103223 4.753790 2.435121 3.303659 32 H 9.094862 8.329363 6.528319 4.449761 2.200946 33 H 11.297610 10.349486 8.341772 6.071506 4.388826 34 H 13.393774 12.212666 10.045527 7.705894 6.487380 35 H 15.334113 13.768736 11.439611 9.113799 8.525863 36 H 16.100738 13.890031 11.447483 9.332939 9.751720 37 H 16.509401 14.536246 12.104791 9.903603 10.007641 38 H 15.778451 13.554171 11.100191 9.036825 9.651357 31 32 33 34 35 31 O 0.000000 32 H 3.286953 0.000000 33 H 4.136453 2.219280 0.000000 34 H 5.434501 4.374536 2.181798 0.000000 35 H 6.686141 6.571460 4.510451 2.449609 0.000000 36 H 7.037018 8.257687 6.686107 5.176589 3.273835 37 H 7.519122 8.320628 6.518490 4.717619 2.441883 38 H 6.790693 8.267871 6.820108 5.448821 3.665919 36 37 38 36 H 0.000000 37 H 1.763043 0.000000 38 H 1.759950 1.769077 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.342398 -1.486302 0.017867 2 6 0 -6.065578 -0.688408 -0.006848 3 6 0 -6.084340 0.707873 -0.003851 4 6 0 -4.904028 1.432525 -0.000466 5 6 0 -3.647676 0.797907 -0.001484 6 6 0 -3.633290 -0.608486 -0.008576 7 6 0 -4.820164 -1.323777 -0.012250 8 1 0 -4.778480 -2.407968 -0.021433 9 1 0 -2.682836 -1.120317 -0.013545 10 6 0 -2.480586 1.671590 0.000610 11 6 0 -1.134680 1.509117 0.000959 12 6 0 -0.271684 0.312545 -0.000781 13 6 0 1.183407 0.610571 0.000340 14 6 0 2.092446 -0.377336 -0.000599 15 6 0 3.545546 -0.262397 0.000172 16 6 0 4.317165 -1.431213 -0.000949 17 6 0 5.705484 -1.380166 -0.000289 18 6 0 6.379240 -0.160250 0.001496 19 6 0 5.610402 1.011566 0.002628 20 6 0 4.228475 0.965817 0.001985 21 1 0 3.671049 1.894378 0.002889 22 1 0 6.110127 1.974630 0.004033 23 6 0 7.883828 -0.091271 0.002117 24 1 0 8.254380 0.442191 0.881970 25 1 0 8.328302 -1.087229 0.002191 26 1 0 8.255078 0.442330 -0.877370 27 1 0 6.273009 -2.304214 -0.001180 28 1 0 3.816241 -2.392874 -0.002347 29 1 0 1.694856 -1.389171 -0.002142 30 1 0 1.481583 1.652472 0.001918 31 8 0 -0.679067 -0.846676 -0.002773 32 1 0 -0.574181 2.438598 0.003316 33 1 0 -2.775668 2.719060 0.003035 34 1 0 -4.948025 2.516327 0.000002 35 1 0 -7.033898 1.231928 -0.006305 36 1 0 -7.570161 -1.825709 1.033535 37 1 0 -8.190982 -0.894137 -0.328476 38 1 0 -7.267272 -2.376337 -0.610390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6088663 0.0872968 0.0828889 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.09446 -10.25093 -10.19787 -10.19455 -10.19127 Alpha occ. eigenvalues -- -10.18920 -10.18907 -10.18590 -10.18450 -10.18370 Alpha occ. eigenvalues -- -10.18107 -10.17996 -10.17970 -10.17660 -10.17630 Alpha occ. eigenvalues -- -10.17359 -10.17310 -10.17126 -10.16993 -10.16675 Alpha occ. eigenvalues -- -1.02681 -0.87618 -0.86825 -0.81567 -0.80898 Alpha occ. eigenvalues -- -0.77485 -0.76000 -0.75854 -0.74974 -0.71245 Alpha occ. eigenvalues -- -0.69474 -0.65415 -0.62507 -0.61694 -0.60608 Alpha occ. eigenvalues -- -0.58915 -0.56193 -0.53008 -0.52061 -0.50064 Alpha occ. eigenvalues -- -0.48476 -0.47835 -0.46689 -0.46057 -0.45118 Alpha occ. eigenvalues -- -0.43831 -0.43296 -0.43292 -0.42912 -0.42742 Alpha occ. eigenvalues -- -0.41673 -0.41201 -0.40265 -0.39787 -0.38879 Alpha occ. eigenvalues -- -0.38022 -0.37856 -0.37587 -0.36938 -0.35957 Alpha occ. eigenvalues -- -0.35300 -0.34727 -0.33710 -0.30532 -0.29856 Alpha occ. eigenvalues -- -0.26744 -0.25832 -0.24811 -0.23850 -0.22836 Alpha virt. eigenvalues -- -0.09360 -0.04469 -0.02458 -0.01554 -0.00155 Alpha virt. eigenvalues -- 0.00003 0.00274 0.00835 0.01688 0.01818 Alpha virt. eigenvalues -- 0.02802 0.03214 0.03316 0.04163 0.04292 Alpha virt. eigenvalues -- 0.04900 0.05090 0.05129 0.05386 0.05939 Alpha virt. eigenvalues -- 0.06169 0.06536 0.06872 0.07379 0.07439 Alpha virt. eigenvalues -- 0.08030 0.08370 0.08625 0.09124 0.09265 Alpha virt. eigenvalues -- 0.10057 0.10849 0.10910 0.11130 0.11675 Alpha virt. eigenvalues -- 0.12318 0.12614 0.12822 0.13047 0.13645 Alpha virt. eigenvalues -- 0.13845 0.14013 0.14218 0.14386 0.14850 Alpha virt. eigenvalues -- 0.15192 0.15405 0.15578 0.15891 0.16039 Alpha virt. eigenvalues -- 0.16430 0.16917 0.17094 0.17278 0.18139 Alpha virt. eigenvalues -- 0.18332 0.18702 0.19008 0.19201 0.19405 Alpha virt. eigenvalues -- 0.19823 0.20276 0.20372 0.20556 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21199 0.21469 0.21703 0.21834 Alpha virt. eigenvalues -- 0.22322 0.22782 0.22869 0.23269 0.23506 Alpha virt. eigenvalues -- 0.23627 0.23959 0.24225 0.24290 0.24875 Alpha virt. eigenvalues -- 0.25042 0.25494 0.25743 0.25863 0.26370 Alpha virt. eigenvalues -- 0.26439 0.27183 0.27367 0.28023 0.28289 Alpha virt. eigenvalues -- 0.29142 0.29540 0.30172 0.30807 0.31060 Alpha virt. eigenvalues -- 0.31425 0.31839 0.31949 0.32150 0.33017 Alpha virt. eigenvalues -- 0.33391 0.34048 0.35083 0.35236 0.36101 Alpha virt. eigenvalues -- 0.37230 0.38067 0.38803 0.39456 0.39827 Alpha virt. eigenvalues -- 0.40305 0.40914 0.41158 0.42640 0.43110 Alpha virt. eigenvalues -- 0.43906 0.44529 0.45499 0.45923 0.46776 Alpha virt. eigenvalues -- 0.47542 0.47754 0.48147 0.49110 0.49682 Alpha virt. eigenvalues -- 0.49922 0.50380 0.50772 0.51206 0.51555 Alpha virt. eigenvalues -- 0.52235 0.52647 0.52762 0.53105 0.53317 Alpha virt. eigenvalues -- 0.53519 0.53808 0.54124 0.54654 0.55042 Alpha virt. eigenvalues -- 0.55195 0.55260 0.55659 0.56129 0.56954 Alpha virt. eigenvalues -- 0.57172 0.57569 0.57879 0.58571 0.58958 Alpha virt. eigenvalues -- 0.59190 0.59820 0.59958 0.60644 0.61129 Alpha virt. eigenvalues -- 0.61397 0.61623 0.62093 0.62922 0.63044 Alpha virt. eigenvalues -- 0.63827 0.64103 0.64946 0.65200 0.65587 Alpha virt. eigenvalues -- 0.66011 0.66645 0.66736 0.66914 0.67961 Alpha virt. eigenvalues -- 0.68458 0.68904 0.69137 0.69400 0.69698 Alpha virt. eigenvalues -- 0.69936 0.70278 0.70867 0.71621 0.72055 Alpha virt. eigenvalues -- 0.72795 0.73048 0.73638 0.73978 0.74321 Alpha virt. eigenvalues -- 0.74702 0.76299 0.76429 0.77011 0.77516 Alpha virt. eigenvalues -- 0.77794 0.77954 0.79053 0.80014 0.80392 Alpha virt. eigenvalues -- 0.80933 0.81613 0.81674 0.82836 0.83010 Alpha virt. eigenvalues -- 0.83319 0.83473 0.83836 0.84124 0.84931 Alpha virt. eigenvalues -- 0.85180 0.85669 0.86162 0.86724 0.87278 Alpha virt. eigenvalues -- 0.88008 0.88363 0.89525 0.90149 0.90878 Alpha virt. eigenvalues -- 0.91429 0.91683 0.92512 0.93959 0.95617 Alpha virt. eigenvalues -- 0.96800 0.97642 0.98785 0.99345 0.99520 Alpha virt. eigenvalues -- 0.99999 1.00785 1.01523 1.02320 1.04051 Alpha virt. eigenvalues -- 1.04586 1.04968 1.06720 1.07206 1.07266 Alpha virt. eigenvalues -- 1.08561 1.09777 1.10645 1.11580 1.12011 Alpha virt. eigenvalues -- 1.12982 1.13195 1.13765 1.14273 1.16150 Alpha virt. eigenvalues -- 1.16606 1.17590 1.17761 1.19020 1.20278 Alpha virt. eigenvalues -- 1.21379 1.21445 1.21959 1.23286 1.23383 Alpha virt. eigenvalues -- 1.23534 1.24327 1.25143 1.26251 1.26388 Alpha virt. eigenvalues -- 1.26564 1.27775 1.28138 1.28401 1.28835 Alpha virt. eigenvalues -- 1.29960 1.31789 1.32476 1.33693 1.34638 Alpha virt. eigenvalues -- 1.34892 1.35324 1.36025 1.36430 1.37424 Alpha virt. eigenvalues -- 1.38204 1.38437 1.38802 1.39961 1.40613 Alpha virt. eigenvalues -- 1.41241 1.42426 1.45568 1.45737 1.47595 Alpha virt. eigenvalues -- 1.48224 1.49495 1.50306 1.51082 1.51730 Alpha virt. eigenvalues -- 1.55954 1.58101 1.58776 1.59929 1.60771 Alpha virt. eigenvalues -- 1.62165 1.63225 1.64521 1.65019 1.65241 Alpha virt. eigenvalues -- 1.67370 1.68743 1.70290 1.70688 1.70803 Alpha virt. eigenvalues -- 1.71782 1.72461 1.72875 1.74452 1.76250 Alpha virt. eigenvalues -- 1.77212 1.77598 1.78970 1.79852 1.79968 Alpha virt. eigenvalues -- 1.80500 1.80760 1.82043 1.82657 1.84542 Alpha virt. eigenvalues -- 1.85909 1.86305 1.87832 1.88809 1.91434 Alpha virt. eigenvalues -- 1.93648 1.95018 1.95815 1.97456 1.98401 Alpha virt. eigenvalues -- 1.99348 2.01278 2.02071 2.04650 2.06549 Alpha virt. eigenvalues -- 2.11576 2.13479 2.17987 2.18840 2.20205 Alpha virt. eigenvalues -- 2.20559 2.21406 2.23025 2.24797 2.26075 Alpha virt. eigenvalues -- 2.26673 2.27009 2.30085 2.30514 2.33876 Alpha virt. eigenvalues -- 2.35341 2.35743 2.36264 2.36719 2.37201 Alpha virt. eigenvalues -- 2.41856 2.42710 2.46246 2.48721 2.50262 Alpha virt. eigenvalues -- 2.52275 2.53504 2.55837 2.60141 2.62905 Alpha virt. eigenvalues -- 2.63136 2.63724 2.63901 2.64878 2.65801 Alpha virt. eigenvalues -- 2.67252 2.70106 2.71601 2.71672 2.72496 Alpha virt. eigenvalues -- 2.73157 2.73661 2.74508 2.75551 2.75659 Alpha virt. eigenvalues -- 2.76102 2.77435 2.77570 2.78040 2.79234 Alpha virt. eigenvalues -- 2.81079 2.82702 2.83550 2.84050 2.84458 Alpha virt. eigenvalues -- 2.86406 2.87157 2.87744 2.88370 2.88935 Alpha virt. eigenvalues -- 2.89190 2.89849 2.92729 2.94215 2.95094 Alpha virt. eigenvalues -- 2.96499 2.97307 2.98838 2.99618 2.99957 Alpha virt. eigenvalues -- 3.05855 3.07151 3.08441 3.08971 3.09981 Alpha virt. eigenvalues -- 3.10553 3.10699 3.11483 3.11605 3.12206 Alpha virt. eigenvalues -- 3.13114 3.13352 3.14278 3.15238 3.17509 Alpha virt. eigenvalues -- 3.18462 3.18910 3.20856 3.21769 3.23244 Alpha virt. eigenvalues -- 3.25006 3.26291 3.26446 3.27311 3.27905 Alpha virt. eigenvalues -- 3.30173 3.31190 3.31260 3.32386 3.32957 Alpha virt. eigenvalues -- 3.33460 3.33856 3.34784 3.36024 3.37056 Alpha virt. eigenvalues -- 3.37415 3.38555 3.39335 3.39846 3.41689 Alpha virt. eigenvalues -- 3.42496 3.44092 3.44977 3.45292 3.45637 Alpha virt. eigenvalues -- 3.47424 3.47558 3.48264 3.49134 3.49899 Alpha virt. eigenvalues -- 3.50732 3.51685 3.52119 3.53291 3.54211 Alpha virt. eigenvalues -- 3.54562 3.54894 3.56081 3.56423 3.57098 Alpha virt. eigenvalues -- 3.57332 3.58533 3.59627 3.59784 3.60820 Alpha virt. eigenvalues -- 3.62862 3.63067 3.63292 3.63311 3.64293 Alpha virt. eigenvalues -- 3.64433 3.64769 3.65250 3.66577 3.67119 Alpha virt. eigenvalues -- 3.68660 3.69530 3.71359 3.72014 3.72813 Alpha virt. eigenvalues -- 3.72815 3.74297 3.75255 3.76551 3.77005 Alpha virt. eigenvalues -- 3.79212 3.79351 3.79818 3.80870 3.81071 Alpha virt. eigenvalues -- 3.82786 3.83084 3.83826 3.84948 3.85537 Alpha virt. eigenvalues -- 3.86918 3.87486 3.89906 3.91870 3.93545 Alpha virt. eigenvalues -- 3.96307 3.97530 3.98112 4.00094 4.04323 Alpha virt. eigenvalues -- 4.05998 4.07346 4.09026 4.10166 4.10922 Alpha virt. eigenvalues -- 4.13336 4.13643 4.14967 4.15868 4.17723 Alpha virt. eigenvalues -- 4.19879 4.20680 4.22020 4.24919 4.26971 Alpha virt. eigenvalues -- 4.27850 4.31221 4.32280 4.35191 4.54786 Alpha virt. eigenvalues -- 4.55520 4.57964 4.63961 4.66759 4.67908 Alpha virt. eigenvalues -- 4.68962 4.79384 4.81289 4.82024 4.86672 Alpha virt. eigenvalues -- 5.05911 5.08593 5.19875 5.30606 5.30956 Alpha virt. eigenvalues -- 5.44493 6.09878 6.82880 6.96222 7.07181 Alpha virt. eigenvalues -- 7.29404 7.34090 23.67222 23.69192 23.84891 Alpha virt. eigenvalues -- 23.91216 23.95541 23.98224 24.02525 24.03186 Alpha virt. eigenvalues -- 24.05720 24.07946 24.10664 24.13159 24.14251 Alpha virt. eigenvalues -- 24.16574 24.17816 24.21775 24.21860 24.25608 Alpha virt. eigenvalues -- 24.26695 50.06890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259600 0.115740 -0.037884 -0.012657 0.000456 -0.060813 2 C 0.115740 5.243976 0.391253 0.103229 -0.350347 -0.059939 3 C -0.037884 0.391253 6.471331 -0.093625 -0.278424 -0.027328 4 C -0.012657 0.103229 -0.093625 6.269713 0.635645 -0.422332 5 C 0.000456 -0.350347 -0.278424 0.635645 6.505673 -0.174595 6 C -0.060813 -0.059939 -0.027328 -0.422332 -0.174595 5.935395 7 C -0.009121 0.325494 -0.379406 -0.153325 0.015951 0.270978 8 H -0.013673 -0.093757 0.030713 -0.012056 0.036236 -0.008175 9 H 0.004222 0.011068 -0.008543 0.021232 -0.009070 0.372608 10 C -0.031842 -0.059648 0.028280 -0.369501 -0.315425 0.569678 11 C -0.001541 -0.023015 0.068318 -0.212355 -0.026927 0.106076 12 C -0.003130 -0.019611 0.062138 -0.278515 -0.708734 0.352776 13 C 0.000249 -0.005295 0.018993 -0.033086 -0.215665 0.014816 14 C -0.000519 0.004093 -0.008082 0.001099 -0.156729 0.046152 15 C 0.000022 -0.000170 0.000078 0.002610 0.031580 -0.010882 16 C 0.000007 0.000043 -0.000155 0.000332 0.008342 -0.001700 17 C -0.000000 0.000020 -0.000023 0.000092 -0.000317 -0.000083 18 C 0.000000 -0.000001 0.000003 -0.000005 0.000288 0.000043 19 C -0.000001 0.000025 -0.000064 0.000051 0.001276 -0.000173 20 C -0.000018 0.000134 -0.000276 -0.000632 -0.014400 0.004157 21 H -0.000000 -0.000000 0.000001 0.000012 0.000010 -0.000029 22 H -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.000000 23 C 0.000000 0.000000 -0.000000 0.000001 0.000025 -0.000004 24 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 25 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 26 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000001 0.000003 0.000003 29 H -0.000001 -0.000000 -0.000010 0.000085 0.000187 -0.000302 30 H -0.000001 -0.000014 -0.000080 0.000408 0.002518 -0.002392 31 O 0.000562 -0.006559 0.003138 -0.000030 0.131758 -0.096789 32 H -0.000014 -0.000637 0.002244 0.008846 0.014836 -0.013438 33 H -0.000051 -0.000018 0.030990 0.027234 -0.118286 -0.015934 34 H 0.002931 0.017594 -0.025956 0.412683 -0.067811 -0.001469 35 H -0.004107 -0.066619 0.340657 0.042176 0.019559 -0.008265 36 H 0.344765 0.031659 0.003008 -0.001488 0.006510 0.000312 37 H 0.451159 -0.104907 -0.007436 0.025984 -0.000365 -0.003203 38 H 0.430514 -0.077039 -0.005140 -0.003375 0.000951 0.008264 7 8 9 10 11 12 1 C -0.009121 -0.013673 0.004222 -0.031842 -0.001541 -0.003130 2 C 0.325494 -0.093757 0.011068 -0.059648 -0.023015 -0.019611 3 C -0.379406 0.030713 -0.008543 0.028280 0.068318 0.062138 4 C -0.153325 -0.012056 0.021232 -0.369501 -0.212355 -0.278515 5 C 0.015951 0.036236 -0.009070 -0.315425 -0.026927 -0.708734 6 C 0.270978 -0.008175 0.372608 0.569678 0.106076 0.352776 7 C 5.785718 0.390658 -0.031246 -0.168384 -0.001385 -0.013215 8 H 0.390658 0.586596 -0.004914 0.001453 0.000501 0.001659 9 H -0.031246 -0.004914 0.504417 -0.021222 0.000670 -0.012867 10 C -0.168384 0.001453 -0.021222 5.912062 1.007216 -0.295655 11 C -0.001385 0.000501 0.000670 1.007216 6.228716 -0.214717 12 C -0.013215 0.001659 -0.012867 -0.295655 -0.214717 6.146095 13 C 0.042031 0.000225 -0.000260 -0.231238 -1.196310 0.721119 14 C -0.002222 -0.000207 -0.005839 0.033522 -0.145623 -0.329347 15 C -0.000104 0.000001 0.000646 0.022442 0.062684 -0.032048 16 C 0.000212 -0.000003 0.000347 0.011252 0.086208 -0.037271 17 C -0.000089 -0.000000 0.000003 0.000279 0.016038 -0.010948 18 C 0.000040 0.000000 0.000010 0.000723 0.002221 -0.006984 19 C -0.000396 -0.000000 -0.000045 -0.003504 0.083105 0.142370 20 C -0.000685 -0.000001 -0.000466 -0.012970 -0.082662 -0.143242 21 H 0.000000 0.000000 0.000000 0.000358 -0.001357 -0.000870 22 H -0.000000 -0.000000 0.000000 0.000006 -0.000154 -0.000337 23 C -0.000001 0.000000 0.000000 0.000050 0.000792 0.002123 24 H -0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000008 25 H 0.000000 -0.000000 0.000000 0.000000 0.000001 0.000013 26 H -0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000008 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000016 0.000208 28 H 0.000001 0.000000 -0.000000 0.000020 -0.000077 0.002854 29 H -0.000019 -0.000000 -0.000059 0.000652 0.011393 -0.024578 30 H -0.000611 -0.000000 -0.000018 0.004197 0.066238 -0.062387 31 O 0.023280 -0.000002 0.009693 -0.081820 0.104654 0.371734 32 H 0.000628 -0.000001 -0.000141 -0.055913 0.317884 -0.060734 33 H -0.010352 0.000033 -0.000143 0.395624 -0.006550 0.015224 34 H -0.001244 0.000105 -0.000470 -0.006295 -0.002335 -0.001478 35 H 0.014209 -0.000457 0.000100 -0.004594 -0.001326 -0.000248 36 H -0.031717 0.001073 -0.000002 0.000998 0.000040 0.000046 37 H 0.007082 -0.000133 0.000022 -0.000582 -0.000122 -0.000015 38 H 0.011138 0.003124 -0.000059 0.000076 -0.000005 -0.000048 13 14 15 16 17 18 1 C 0.000249 -0.000519 0.000022 0.000007 -0.000000 0.000000 2 C -0.005295 0.004093 -0.000170 0.000043 0.000020 -0.000001 3 C 0.018993 -0.008082 0.000078 -0.000155 -0.000023 0.000003 4 C -0.033086 0.001099 0.002610 0.000332 0.000092 -0.000005 5 C -0.215665 -0.156729 0.031580 0.008342 -0.000317 0.000288 6 C 0.014816 0.046152 -0.010882 -0.001700 -0.000083 0.000043 7 C 0.042031 -0.002222 -0.000104 0.000212 -0.000089 0.000040 8 H 0.000225 -0.000207 0.000001 -0.000003 -0.000000 0.000000 9 H -0.000260 -0.005839 0.000646 0.000347 0.000003 0.000010 10 C -0.231238 0.033522 0.022442 0.011252 0.000279 0.000723 11 C -1.196310 -0.145623 0.062684 0.086208 0.016038 0.002221 12 C 0.721119 -0.329347 -0.032048 -0.037271 -0.010948 -0.006984 13 C 7.020085 0.325349 -0.041213 0.226396 -0.320118 0.057330 14 C 0.325349 6.192670 -0.003363 -0.177509 -0.065946 -0.000561 15 C -0.041213 -0.003363 5.111829 0.038038 0.404679 -0.394912 16 C 0.226396 -0.177509 0.038038 6.703033 -1.117134 0.398614 17 C -0.320118 -0.065946 0.404679 -1.117134 7.276088 0.024845 18 C 0.057330 -0.000561 -0.394912 0.398614 0.024845 4.991462 19 C -0.436897 -0.254982 0.416343 -1.189712 0.807219 0.000682 20 C 0.021098 0.516111 0.011860 0.709470 -0.922582 0.373797 21 H 0.006697 -0.007792 -0.052854 0.015106 -0.004202 0.022475 22 H -0.002766 0.005874 0.022528 -0.005666 0.042983 -0.037279 23 C -0.003637 -0.012095 0.003221 -0.080082 0.121663 0.114464 24 H -0.000127 0.000106 0.000343 -0.000559 0.014847 0.002184 25 H 0.000348 0.000979 -0.001400 0.034240 -0.047871 -0.090582 26 H -0.000123 0.000118 0.000217 -0.000267 0.014438 0.002134 27 H 0.001745 0.004225 0.021634 0.032709 0.351155 -0.078756 28 H 0.003376 -0.008468 -0.063640 0.420061 -0.047504 0.017854 29 H -0.057564 0.421407 -0.078430 0.001698 0.022756 0.000385 30 H 0.222684 0.024654 -0.030219 -0.008011 0.007985 -0.000784 31 O -0.132866 -0.230716 0.025165 0.026389 0.003783 0.000728 32 H 0.101277 -0.004844 0.003016 -0.001162 -0.000226 0.000091 33 H -0.005961 -0.001385 -0.000133 -0.000011 0.000001 -0.000000 34 H -0.000006 0.000009 0.000001 0.000000 -0.000000 -0.000000 35 H -0.000006 0.000003 0.000000 0.000000 0.000000 0.000000 36 H -0.000001 0.000001 -0.000000 0.000000 0.000000 -0.000000 37 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 38 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000001 -0.000018 -0.000000 -0.000000 0.000000 -0.000000 2 C 0.000025 0.000134 -0.000000 -0.000000 0.000000 -0.000000 3 C -0.000064 -0.000276 0.000001 0.000000 -0.000000 0.000000 4 C 0.000051 -0.000632 0.000012 0.000000 0.000001 0.000000 5 C 0.001276 -0.014400 0.000010 -0.000001 0.000025 -0.000000 6 C -0.000173 0.004157 -0.000029 -0.000000 -0.000004 -0.000000 7 C -0.000396 -0.000685 0.000000 -0.000000 -0.000001 -0.000000 8 H -0.000000 -0.000001 0.000000 -0.000000 0.000000 0.000000 9 H -0.000045 -0.000466 0.000000 0.000000 0.000000 0.000000 10 C -0.003504 -0.012970 0.000358 0.000006 0.000050 0.000000 11 C 0.083105 -0.082662 -0.001357 -0.000154 0.000792 -0.000002 12 C 0.142370 -0.143242 -0.000870 -0.000337 0.002123 -0.000008 13 C -0.436897 0.021098 0.006697 -0.002766 -0.003637 -0.000127 14 C -0.254982 0.516111 -0.007792 0.005874 -0.012095 0.000106 15 C 0.416343 0.011860 -0.052854 0.022528 0.003221 0.000343 16 C -1.189712 0.709470 0.015106 -0.005666 -0.080082 -0.000559 17 C 0.807219 -0.922582 -0.004202 0.042983 0.121663 0.014847 18 C 0.000682 0.373797 0.022475 -0.037279 0.114464 0.002184 19 C 8.885142 -2.366525 -0.074893 0.329463 0.058085 -0.045384 20 C -2.366525 8.050058 0.419129 -0.013611 -0.184188 0.000542 21 H -0.074893 0.419129 0.598522 -0.007041 0.001826 -0.000017 22 H 0.329463 -0.013611 -0.007041 0.589796 -0.009151 0.001614 23 C 0.058085 -0.184188 0.001826 -0.009151 5.284360 0.386788 24 H -0.045384 0.000542 -0.000017 0.001614 0.386788 0.564301 25 H 0.020657 0.008438 0.000024 -0.000090 0.443843 -0.024677 26 H -0.045670 0.000823 -0.000017 0.001610 0.387008 -0.038410 27 H 0.019062 -0.013195 0.000111 -0.000446 -0.008075 0.000071 28 H -0.005001 0.010954 -0.000510 0.000101 0.002152 0.000018 29 H 0.003087 0.009486 -0.000330 0.000027 0.000058 -0.000000 30 H 0.040110 0.022354 0.002023 0.000052 0.000208 0.000000 31 O 0.005634 -0.007661 0.000043 0.000000 0.000068 0.000000 32 H -0.002535 -0.001299 -0.000099 0.000000 -0.000002 0.000000 33 H 0.000022 0.000076 0.000001 0.000000 0.000000 0.000000 34 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.000001 2 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000014 3 C 0.000000 0.000000 -0.000000 0.000000 -0.000010 -0.000080 4 C -0.000000 0.000000 -0.000000 0.000001 0.000085 0.000408 5 C 0.000000 -0.000000 0.000000 0.000003 0.000187 0.002518 6 C 0.000000 -0.000000 0.000000 0.000003 -0.000302 -0.002392 7 C 0.000000 -0.000000 0.000000 0.000001 -0.000019 -0.000611 8 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 9 H 0.000000 0.000000 0.000000 -0.000000 -0.000059 -0.000018 10 C 0.000000 0.000000 -0.000000 0.000020 0.000652 0.004197 11 C 0.000001 -0.000002 0.000016 -0.000077 0.011393 0.066238 12 C 0.000013 -0.000008 0.000208 0.002854 -0.024578 -0.062387 13 C 0.000348 -0.000123 0.001745 0.003376 -0.057564 0.222684 14 C 0.000979 0.000118 0.004225 -0.008468 0.421407 0.024654 15 C -0.001400 0.000217 0.021634 -0.063640 -0.078430 -0.030219 16 C 0.034240 -0.000267 0.032709 0.420061 0.001698 -0.008011 17 C -0.047871 0.014438 0.351155 -0.047504 0.022756 0.007985 18 C -0.090582 0.002134 -0.078756 0.017854 0.000385 -0.000784 19 C 0.020657 -0.045670 0.019062 -0.005001 0.003087 0.040110 20 C 0.008438 0.000823 -0.013195 0.010954 0.009486 0.022354 21 H 0.000024 -0.000017 0.000111 -0.000510 -0.000330 0.002023 22 H -0.000090 0.001610 -0.000446 0.000101 0.000027 0.000052 23 C 0.443843 0.387008 -0.008075 0.002152 0.000058 0.000208 24 H -0.024677 -0.038410 0.000071 0.000018 -0.000000 0.000000 25 H 0.556746 -0.024689 0.005657 -0.000064 0.000000 0.000000 26 H -0.024689 0.564311 0.000074 0.000018 -0.000000 0.000000 27 H 0.005657 0.000074 0.588548 -0.006305 -0.000060 -0.000000 28 H -0.000064 0.000018 -0.006305 0.575169 0.007516 0.000083 29 H 0.000000 -0.000000 -0.000060 0.007516 0.540248 0.009167 30 H 0.000000 0.000000 -0.000000 0.000083 0.009167 0.620695 31 O 0.000000 0.000000 0.000002 -0.000329 0.006039 0.005538 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000054 0.001353 33 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000048 34 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 35 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 36 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000562 -0.000014 -0.000051 0.002931 -0.004107 0.344765 2 C -0.006559 -0.000637 -0.000018 0.017594 -0.066619 0.031659 3 C 0.003138 0.002244 0.030990 -0.025956 0.340657 0.003008 4 C -0.000030 0.008846 0.027234 0.412683 0.042176 -0.001488 5 C 0.131758 0.014836 -0.118286 -0.067811 0.019559 0.006510 6 C -0.096789 -0.013438 -0.015934 -0.001469 -0.008265 0.000312 7 C 0.023280 0.000628 -0.010352 -0.001244 0.014209 -0.031717 8 H -0.000002 -0.000001 0.000033 0.000105 -0.000457 0.001073 9 H 0.009693 -0.000141 -0.000143 -0.000470 0.000100 -0.000002 10 C -0.081820 -0.055913 0.395624 -0.006295 -0.004594 0.000998 11 C 0.104654 0.317884 -0.006550 -0.002335 -0.001326 0.000040 12 C 0.371734 -0.060734 0.015224 -0.001478 -0.000248 0.000046 13 C -0.132866 0.101277 -0.005961 -0.000006 -0.000006 -0.000001 14 C -0.230716 -0.004844 -0.001385 0.000009 0.000003 0.000001 15 C 0.025165 0.003016 -0.000133 0.000001 0.000000 -0.000000 16 C 0.026389 -0.001162 -0.000011 0.000000 0.000000 0.000000 17 C 0.003783 -0.000226 0.000001 -0.000000 0.000000 0.000000 18 C 0.000728 0.000091 -0.000000 -0.000000 0.000000 -0.000000 19 C 0.005634 -0.002535 0.000022 -0.000000 -0.000000 0.000000 20 C -0.007661 -0.001299 0.000076 -0.000001 -0.000000 0.000000 21 H 0.000043 -0.000099 0.000001 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 C 0.000068 -0.000002 0.000000 -0.000000 0.000000 -0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 25 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 28 H -0.000329 0.000000 0.000000 -0.000000 0.000000 0.000000 29 H 0.006039 -0.000054 0.000001 0.000000 -0.000000 -0.000000 30 H 0.005538 0.001353 -0.000048 -0.000000 0.000000 0.000000 31 O 8.330593 0.006494 -0.000979 0.000079 -0.000002 0.000000 32 H 0.006494 0.625921 -0.018177 -0.000109 -0.000001 -0.000000 33 H -0.000979 -0.018177 0.615954 0.008435 -0.000089 0.000000 34 H 0.000079 -0.000109 0.008435 0.589752 -0.006922 0.000014 35 H -0.000002 -0.000001 -0.000089 -0.006922 0.591929 0.000531 36 H 0.000000 -0.000000 0.000000 0.000014 0.000531 0.563964 37 H -0.000000 -0.000000 0.000001 -0.000057 0.004487 -0.029481 38 H 0.000003 -0.000000 -0.000000 0.000022 -0.000100 -0.033931 37 38 1 C 0.451159 0.430514 2 C -0.104907 -0.077039 3 C -0.007436 -0.005140 4 C 0.025984 -0.003375 5 C -0.000365 0.000951 6 C -0.003203 0.008264 7 C 0.007082 0.011138 8 H -0.000133 0.003124 9 H 0.000022 -0.000059 10 C -0.000582 0.000076 11 C -0.000122 -0.000005 12 C -0.000015 -0.000048 13 C -0.000001 -0.000001 14 C 0.000000 -0.000000 15 C 0.000000 0.000000 16 C 0.000000 -0.000000 17 C 0.000000 -0.000000 18 C 0.000000 -0.000000 19 C 0.000000 0.000000 20 C 0.000000 0.000000 21 H 0.000000 -0.000000 22 H -0.000000 0.000000 23 C 0.000000 0.000000 24 H 0.000000 0.000000 25 H 0.000000 -0.000000 26 H 0.000000 -0.000000 27 H 0.000000 -0.000000 28 H 0.000000 -0.000000 29 H 0.000000 0.000000 30 H 0.000000 0.000000 31 O -0.000000 0.000003 32 H -0.000000 -0.000000 33 H 0.000001 -0.000000 34 H -0.000057 0.000022 35 H 0.004487 -0.000100 36 H -0.029481 -0.033931 37 H 0.563711 -0.025727 38 H -0.025727 0.562643 Mulliken charges: 1 1 C -0.434851 2 C 0.623249 3 C -0.578713 4 C 0.041549 5 C 1.025295 6 C -0.773414 7 C -0.083897 8 H 0.081003 9 H 0.170324 10 C -0.330297 11 C -0.246307 12 C 0.438634 13 C -0.100674 14 C -0.160142 15 C 0.530432 16 C -0.093256 17 C -0.571833 18 C 0.599492 19 C -0.386551 20 C -0.394073 21 H 0.083675 22 H 0.082488 23 C -0.509499 24 H 0.138371 25 H 0.118429 26 H 0.138436 27 H 0.081620 28 H 0.091716 29 H 0.127218 30 H 0.074297 31 O -0.497624 32 H 0.076796 33 H 0.084523 34 H 0.082530 35 H 0.079085 36 H 0.143700 37 H 0.119582 38 H 0.128690 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042880 2 C 0.623249 3 C -0.499629 4 C 0.124079 5 C 1.025295 6 C -0.603090 7 C -0.002894 10 C -0.245774 11 C -0.169511 12 C 0.438634 13 C -0.026377 14 C -0.032924 15 C 0.530432 16 C -0.001540 17 C -0.490213 18 C 0.599492 19 C -0.304063 20 C -0.310397 23 C -0.114264 31 O -0.497624 Electronic spatial extent (au): = 12315.3933 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2142 Y= 1.5538 Z= 0.0381 Tot= 1.9723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0665 YY= -108.1665 ZZ= -126.3071 XY= -0.1606 XZ= -0.2422 YZ= -0.0050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.4469 YY= -2.6532 ZZ= -20.7937 XY= -0.1606 XZ= -0.2422 YZ= -0.0050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.9847 YYY= 0.1308 ZZZ= 0.6703 XYY= -0.7390 XXY= -14.2356 XXZ= 1.5760 XZZ= -0.3973 YZZ= -3.9591 YYZ= -0.3729 XYZ= 0.4368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14009.3510 YYYY= -970.3703 ZZZZ= -161.1441 XXXY= 62.0110 XXXZ= -7.3399 YYYX= -18.1934 YYYZ= 2.3404 ZZZX= -5.1213 ZZZY= -1.1215 XXYY= -2648.9257 XXZZ= -2891.5746 YYZZ= -217.4483 XXYZ= -4.2375 YYXZ= 2.1546 ZZXY= 23.4242 N-N= 1.271009329422D+03 E-N=-4.424560574641D+03 KE= 8.067890819611D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C19H18O1\ESSELMAN\18-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C19H18O trans cis dialdol p roduct C1\\0,1\C,0.5388004462,0.042827069,-0.0901734953\C,0.2815162338 ,0.0010109267,1.3929220149\C,1.3343975654,-0.0283033291,2.3097326215\C ,1.0873943526,-0.0404349757,3.6724917774\C,-0.2231304299,-0.0254552308 ,4.1857777447\C,-1.2807011436,-0.0000059951,3.2589043885\C,-1.02235351 47,0.0116141746,1.8974914135\H,-1.8581027298,0.0275501553,1.2057093718 \H,-2.2958547909,0.0078629533,3.6260021834\C,-0.3503033495,-0.04233748 61,5.6380061163\C,-1.3687354058,-0.0368155462,6.5327827933\C,-2.835693 1851,-0.0099752923,6.378304321\C,-3.5838098002,-0.01421632,7.661430958 3\C,-4.9259840673,0.0086478399,7.6803729675\C,-5.809191408,0.008289385 2,8.8399665294\C,-7.1945319141,0.0350102597,8.6358971578\C,-8.08215176 4,0.0359503269,9.7046198515\C,-7.6224332232,0.01023278,11.0199679598\C ,-6.2367108013,-0.0165440205,11.2281100561\C,-5.3494052508,-0.01758298 01,10.1676839632\H,-4.2858869993,-0.0387386696,10.3712305723\H,-5.8523 345497,-0.0368851187,12.2425360574\C,-8.5742155239,0.0108413388,12.187 2958406\H,-8.4080370907,0.8785118842,12.8319382119\H,-9.6126201657,0.0 344149335,11.8546555828\H,-8.4399555522,-0.8803589089,12.8068035014\H, -9.1490405853,0.0570262567,9.5116068384\H,-7.5770630922,0.0553248281,7 .6215129196\H,-5.4147997931,0.0300863412,6.7095537618\H,-3.0063085295, -0.036419161,8.5782010586\O,-3.4277988548,0.014412451,5.3019337183\H,- 1.0498846203,-0.055364555,7.5701297602\H,0.626919202,-0.064447794,6.11 63585985\H,1.9242393144,-0.0650767884,4.3621625651\H,2.3579276427,-0.0 438744913,1.9513430713\H,0.4559992178,1.0658326733,-0.4713025194\H,1.5 395834249,-0.3180099699,-0.3329408567\H,-0.1856919013,-0.5645999583,-0 .6366690551\\Version=ES64L-G16RevC.01\State=1-A\HF=-810.3035651\RMSD=5 .942e-09\RMSF=9.664e-07\Dipole=0.1372149,0.0013385,0.7637332\Quadrupol e=6.7724861,-15.4525575,8.6800714,-0.1401688,-9.6600516,-0.3167702\PG= C01 [X(C19H18O1)]\\@ The archive entry for this job was punched. IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 16 hours 30 minutes 43.4 seconds. Elapsed time: 0 days 1 hours 2 minutes 17.3 seconds. File lengths (MBytes): RWF= 252 Int= 0 D2E= 0 Chk= 31 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 13:14:24 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.chk" ------------------------------------ C19H18O trans cis dialdol product C1 ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.5388004462,0.042827069,-0.0901734953 C,0,0.2815162338,0.0010109267,1.3929220149 C,0,1.3343975654,-0.0283033291,2.3097326215 C,0,1.0873943526,-0.0404349757,3.6724917774 C,0,-0.2231304299,-0.0254552308,4.1857777447 C,0,-1.2807011436,-0.0000059951,3.2589043885 C,0,-1.0223535147,0.0116141746,1.8974914135 H,0,-1.8581027298,0.0275501553,1.2057093718 H,0,-2.2958547909,0.0078629533,3.6260021834 C,0,-0.3503033495,-0.0423374861,5.6380061163 C,0,-1.3687354058,-0.0368155462,6.5327827933 C,0,-2.8356931851,-0.0099752923,6.378304321 C,0,-3.5838098002,-0.01421632,7.6614309583 C,0,-4.9259840673,0.0086478399,7.6803729675 C,0,-5.809191408,0.0082893852,8.8399665294 C,0,-7.1945319141,0.0350102597,8.6358971578 C,0,-8.082151764,0.0359503269,9.7046198515 C,0,-7.6224332232,0.01023278,11.0199679598 C,0,-6.2367108013,-0.0165440205,11.2281100561 C,0,-5.3494052508,-0.0175829801,10.1676839632 H,0,-4.2858869993,-0.0387386696,10.3712305723 H,0,-5.8523345497,-0.0368851187,12.2425360574 C,0,-8.5742155239,0.0108413388,12.1872958406 H,0,-8.4080370907,0.8785118842,12.8319382119 H,0,-9.6126201657,0.0344149335,11.8546555828 H,0,-8.4399555522,-0.8803589089,12.8068035014 H,0,-9.1490405853,0.0570262567,9.5116068384 H,0,-7.5770630922,0.0553248281,7.6215129196 H,0,-5.4147997931,0.0300863412,6.7095537618 H,0,-3.0063085295,-0.036419161,8.5782010586 O,0,-3.4277988548,0.014412451,5.3019337183 H,0,-1.0498846203,-0.055364555,7.5701297602 H,0,0.626919202,-0.064447794,6.1163585985 H,0,1.9242393144,-0.0650767884,4.3621625651 H,0,2.3579276427,-0.0438744913,1.9513430713 H,0,0.4559992178,1.0658326733,-0.4713025194 H,0,1.5395834249,-0.3180099699,-0.3329408567 H,0,-0.1856919013,-0.5645999583,-0.6366690551 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5058 calculate D2E/DX2 analytically ! ! R2 R(1,36) 1.0948 calculate D2E/DX2 analytically ! ! R3 R(1,37) 1.0912 calculate D2E/DX2 analytically ! ! R4 R(1,38) 1.092 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3964 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3981 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.385 calculate D2E/DX2 analytically ! ! R8 R(3,35) 1.0846 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4075 calculate D2E/DX2 analytically ! ! R10 R(4,34) 1.0847 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4065 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.4579 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3858 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.085 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3557 calculate D2E/DX2 analytically ! ! R17 R(10,33) 1.0882 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.4753 calculate D2E/DX2 analytically ! ! R19 R(11,32) 1.0854 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.4853 calculate D2E/DX2 analytically ! ! R21 R(12,31) 1.2287 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.3425 calculate D2E/DX2 analytically ! ! R23 R(13,30) 1.0837 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.4576 calculate D2E/DX2 analytically ! ! R25 R(14,29) 1.0871 calculate D2E/DX2 analytically ! ! R26 R(15,16) 1.4005 calculate D2E/DX2 analytically ! ! R27 R(15,20) 1.4053 calculate D2E/DX2 analytically ! ! R28 R(16,17) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(16,28) 1.0843 calculate D2E/DX2 analytically ! ! R30 R(17,18) 1.3936 calculate D2E/DX2 analytically ! ! R31 R(17,27) 1.0844 calculate D2E/DX2 analytically ! ! R32 R(18,19) 1.4015 calculate D2E/DX2 analytically ! ! R33 R(18,23) 1.5062 calculate D2E/DX2 analytically ! ! R34 R(19,20) 1.3827 calculate D2E/DX2 analytically ! ! R35 R(19,22) 1.085 calculate D2E/DX2 analytically ! ! R36 R(20,21) 1.083 calculate D2E/DX2 analytically ! ! R37 R(23,24) 1.0936 calculate D2E/DX2 analytically ! ! R38 R(23,25) 1.0906 calculate D2E/DX2 analytically ! ! R39 R(23,26) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,36) 110.8478 calculate D2E/DX2 analytically ! ! A2 A(2,1,37) 111.5085 calculate D2E/DX2 analytically ! ! A3 A(2,1,38) 111.3514 calculate D2E/DX2 analytically ! ! A4 A(36,1,37) 107.5117 calculate D2E/DX2 analytically ! ! A5 A(36,1,38) 107.1791 calculate D2E/DX2 analytically ! ! A6 A(37,1,38) 108.2519 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.2246 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.9686 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.7993 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.7781 calculate D2E/DX2 analytically ! ! A11 A(2,3,35) 119.6634 calculate D2E/DX2 analytically ! ! A12 A(4,3,35) 119.5583 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.6523 calculate D2E/DX2 analytically ! ! A14 A(3,4,34) 119.2231 calculate D2E/DX2 analytically ! ! A15 A(5,4,34) 119.1243 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 117.3855 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 116.3818 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 126.2324 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.4903 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 118.8898 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.6197 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.8937 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.2317 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.8745 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 136.2982 calculate D2E/DX2 analytically ! ! A26 A(5,10,33) 111.0856 calculate D2E/DX2 analytically ! ! A27 A(11,10,33) 112.6162 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 132.6832 calculate D2E/DX2 analytically ! ! A29 A(10,11,32) 114.2077 calculate D2E/DX2 analytically ! ! A30 A(12,11,32) 113.1091 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 114.2249 calculate D2E/DX2 analytically ! ! A32 A(11,12,31) 124.8371 calculate D2E/DX2 analytically ! ! A33 A(13,12,31) 120.9379 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 121.0441 calculate D2E/DX2 analytically ! ! A35 A(12,13,30) 117.5453 calculate D2E/DX2 analytically ! ! A36 A(14,13,30) 121.4105 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 128.0965 calculate D2E/DX2 analytically ! ! A38 A(13,14,29) 115.929 calculate D2E/DX2 analytically ! ! A39 A(15,14,29) 115.9744 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 118.909 calculate D2E/DX2 analytically ! ! A41 A(14,15,20) 123.5982 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 117.4929 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 121.3258 calculate D2E/DX2 analytically ! ! A44 A(15,16,28) 119.0536 calculate D2E/DX2 analytically ! ! A45 A(17,16,28) 119.6206 calculate D2E/DX2 analytically ! ! A46 A(16,17,18) 121.0175 calculate D2E/DX2 analytically ! ! A47 A(16,17,27) 119.4512 calculate D2E/DX2 analytically ! ! A48 A(18,17,27) 119.5312 calculate D2E/DX2 analytically ! ! A49 A(17,18,19) 117.8191 calculate D2E/DX2 analytically ! ! A50 A(17,18,23) 121.5367 calculate D2E/DX2 analytically ! ! A51 A(19,18,23) 120.6442 calculate D2E/DX2 analytically ! ! A52 A(18,19,20) 121.3731 calculate D2E/DX2 analytically ! ! A53 A(18,19,22) 119.3065 calculate D2E/DX2 analytically ! ! A54 A(20,19,22) 119.3205 calculate D2E/DX2 analytically ! ! A55 A(15,20,19) 120.9716 calculate D2E/DX2 analytically ! ! A56 A(15,20,21) 119.9476 calculate D2E/DX2 analytically ! ! A57 A(19,20,21) 119.0808 calculate D2E/DX2 analytically ! ! A58 A(18,23,24) 111.1704 calculate D2E/DX2 analytically ! ! A59 A(18,23,25) 111.4252 calculate D2E/DX2 analytically ! ! A60 A(18,23,26) 111.169 calculate D2E/DX2 analytically ! ! A61 A(24,23,25) 107.8969 calculate D2E/DX2 analytically ! ! A62 A(24,23,26) 107.0956 calculate D2E/DX2 analytically ! ! A63 A(25,23,26) 107.8946 calculate D2E/DX2 analytically ! ! D1 D(36,1,2,3) -98.6872 calculate D2E/DX2 analytically ! ! D2 D(36,1,2,7) 80.2926 calculate D2E/DX2 analytically ! ! D3 D(37,1,2,3) 21.0588 calculate D2E/DX2 analytically ! ! D4 D(37,1,2,7) -159.9614 calculate D2E/DX2 analytically ! ! D5 D(38,1,2,3) 142.0896 calculate D2E/DX2 analytically ! ! D6 D(38,1,2,7) -38.9305 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 178.7359 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,35) -1.3935 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.2752 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,35) 179.5954 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -178.7194 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 1.3957 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.2944 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -179.5905 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0754 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,34) 179.8903 calculate D2E/DX2 analytically ! ! D17 D(35,3,4,5) -179.7954 calculate D2E/DX2 analytically ! ! D18 D(35,3,4,34) 0.0196 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.1138 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 179.9224 calculate D2E/DX2 analytically ! ! D21 D(34,4,5,6) -179.7013 calculate D2E/DX2 analytically ! ! D22 D(34,4,5,10) 0.1072 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.0968 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 179.7552 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -179.8842 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -0.0322 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) 179.9777 calculate D2E/DX2 analytically ! ! D28 D(4,5,10,33) 0.0179 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,11) -0.233 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,33) 179.8072 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) -0.1094 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) 179.7758 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) -179.9589 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) -0.0736 calculate D2E/DX2 analytically ! ! D35 D(5,10,11,12) 0.0018 calculate D2E/DX2 analytically ! ! D36 D(5,10,11,32) -179.974 calculate D2E/DX2 analytically ! ! D37 D(33,10,11,12) 179.9611 calculate D2E/DX2 analytically ! ! D38 D(33,10,11,32) -0.0146 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,13) 179.9954 calculate D2E/DX2 analytically ! ! D40 D(10,11,12,31) -0.0162 calculate D2E/DX2 analytically ! ! D41 D(32,11,12,13) -0.0286 calculate D2E/DX2 analytically ! ! D42 D(32,11,12,31) 179.9597 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,14) 179.9792 calculate D2E/DX2 analytically ! ! D44 D(11,12,13,30) -0.022 calculate D2E/DX2 analytically ! ! D45 D(31,12,13,14) -0.0096 calculate D2E/DX2 analytically ! ! D46 D(31,12,13,30) 179.9892 calculate D2E/DX2 analytically ! ! D47 D(12,13,14,15) 179.9954 calculate D2E/DX2 analytically ! ! D48 D(12,13,14,29) -0.0036 calculate D2E/DX2 analytically ! ! D49 D(30,13,14,15) -0.0034 calculate D2E/DX2 analytically ! ! D50 D(30,13,14,29) 179.9976 calculate D2E/DX2 analytically ! ! D51 D(13,14,15,16) 179.9945 calculate D2E/DX2 analytically ! ! D52 D(13,14,15,20) -0.0061 calculate D2E/DX2 analytically ! ! D53 D(29,14,15,16) -0.0066 calculate D2E/DX2 analytically ! ! D54 D(29,14,15,20) 179.9929 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,17) 179.9998 calculate D2E/DX2 analytically ! ! D56 D(14,15,16,28) -0.0009 calculate D2E/DX2 analytically ! ! D57 D(20,15,16,17) 0.0003 calculate D2E/DX2 analytically ! ! D58 D(20,15,16,28) 179.9996 calculate D2E/DX2 analytically ! ! D59 D(14,15,20,19) -179.9994 calculate D2E/DX2 analytically ! ! D60 D(14,15,20,21) -0.0001 calculate D2E/DX2 analytically ! ! D61 D(16,15,20,19) 0.0 calculate D2E/DX2 analytically ! ! D62 D(16,15,20,21) 179.9994 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,18) -0.001 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,27) 179.9992 calculate D2E/DX2 analytically ! ! D65 D(28,16,17,18) 179.9998 calculate D2E/DX2 analytically ! ! D66 D(28,16,17,27) -0.0001 calculate D2E/DX2 analytically ! ! D67 D(16,17,18,19) 0.0012 calculate D2E/DX2 analytically ! ! D68 D(16,17,18,23) -179.995 calculate D2E/DX2 analytically ! ! D69 D(27,17,18,19) -179.9989 calculate D2E/DX2 analytically ! ! D70 D(27,17,18,23) 0.0048 calculate D2E/DX2 analytically ! ! D71 D(17,18,19,20) -0.0008 calculate D2E/DX2 analytically ! ! D72 D(17,18,19,22) 179.9995 calculate D2E/DX2 analytically ! ! D73 D(23,18,19,20) 179.9954 calculate D2E/DX2 analytically ! ! D74 D(23,18,19,22) -0.0043 calculate D2E/DX2 analytically ! ! D75 D(17,18,23,24) -120.4629 calculate D2E/DX2 analytically ! ! D76 D(17,18,23,25) -0.0665 calculate D2E/DX2 analytically ! ! D77 D(17,18,23,26) 120.326 calculate D2E/DX2 analytically ! ! D78 D(19,18,23,24) 59.541 calculate D2E/DX2 analytically ! ! D79 D(19,18,23,25) 179.9373 calculate D2E/DX2 analytically ! ! D80 D(19,18,23,26) -59.6701 calculate D2E/DX2 analytically ! ! D81 D(18,19,20,15) 0.0002 calculate D2E/DX2 analytically ! ! D82 D(18,19,20,21) -179.9992 calculate D2E/DX2 analytically ! ! D83 D(22,19,20,15) 179.9999 calculate D2E/DX2 analytically ! ! D84 D(22,19,20,21) 0.0005 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538800 0.042827 -0.090173 2 6 0 0.281516 0.001011 1.392922 3 6 0 1.334398 -0.028303 2.309733 4 6 0 1.087394 -0.040435 3.672492 5 6 0 -0.223130 -0.025455 4.185778 6 6 0 -1.280701 -0.000006 3.258904 7 6 0 -1.022354 0.011614 1.897491 8 1 0 -1.858103 0.027550 1.205709 9 1 0 -2.295855 0.007863 3.626002 10 6 0 -0.350303 -0.042337 5.638006 11 6 0 -1.368735 -0.036816 6.532783 12 6 0 -2.835693 -0.009975 6.378304 13 6 0 -3.583810 -0.014216 7.661431 14 6 0 -4.925984 0.008648 7.680373 15 6 0 -5.809191 0.008289 8.839967 16 6 0 -7.194532 0.035010 8.635897 17 6 0 -8.082152 0.035950 9.704620 18 6 0 -7.622433 0.010233 11.019968 19 6 0 -6.236711 -0.016544 11.228110 20 6 0 -5.349405 -0.017583 10.167684 21 1 0 -4.285887 -0.038739 10.371231 22 1 0 -5.852335 -0.036885 12.242536 23 6 0 -8.574216 0.010841 12.187296 24 1 0 -8.408037 0.878512 12.831938 25 1 0 -9.612620 0.034415 11.854656 26 1 0 -8.439956 -0.880359 12.806804 27 1 0 -9.149041 0.057026 9.511607 28 1 0 -7.577063 0.055325 7.621513 29 1 0 -5.414800 0.030086 6.709554 30 1 0 -3.006309 -0.036419 8.578201 31 8 0 -3.427799 0.014412 5.301934 32 1 0 -1.049885 -0.055365 7.570130 33 1 0 0.626919 -0.064448 6.116359 34 1 0 1.924239 -0.065077 4.362163 35 1 0 2.357928 -0.043874 1.951343 36 1 0 0.455999 1.065833 -0.471303 37 1 0 1.539583 -0.318010 -0.332941 38 1 0 -0.185692 -0.564600 -0.636669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505827 0.000000 3 C 2.529345 1.396410 0.000000 4 C 3.803359 2.418180 1.385016 0.000000 5 C 4.343842 2.838206 2.438329 1.407538 0.000000 6 C 3.811659 2.433601 2.782170 2.404281 1.406484 7 C 2.527645 1.398134 2.392867 2.757602 2.424126 8 H 2.724829 2.147958 3.378468 3.842602 3.399522 9 H 4.674019 3.410210 3.861684 3.383913 2.147241 10 C 5.797396 4.292064 3.730391 2.435205 1.457884 11 C 6.892647 5.398419 5.014095 3.770126 2.611699 12 C 7.295972 5.879724 5.826085 4.765812 3.410703 13 C 8.779894 7.364454 7.268400 6.142676 4.834714 14 C 9.499812 8.163955 8.248486 7.226773 5.859197 15 C 10.956532 9.620564 9.678644 8.617892 7.270948 16 C 11.659708 10.409281 10.619181 9.655640 8.270892 17 C 13.048327 11.791373 11.973299 10.976018 9.603416 18 C 13.785574 12.456023 12.493779 11.395134 10.072592 19 C 13.191460 11.799090 11.698687 10.522854 9.260544 20 C 11.827859 10.426124 10.316043 9.144421 7.877941 21 H 11.520644 10.073370 9.827281 8.587506 7.400405 22 H 13.890597 12.463534 12.260089 11.027489 9.828501 23 C 15.290008 13.962184 13.991011 12.878324 11.565735 24 H 15.739290 14.391992 14.368513 13.225095 11.940098 25 H 15.675789 14.399407 14.524004 13.470105 12.123440 26 H 15.741739 14.391580 14.368454 13.225412 11.940233 27 H 13.639965 12.443938 12.719149 11.785133 10.394380 28 H 11.195423 10.027740 10.374784 9.522435 8.117335 29 H 9.037799 7.792011 8.056891 7.176855 5.772864 30 H 9.365618 7.901862 7.624663 6.389398 5.199960 31 O 6.693993 5.388838 5.624376 4.800527 3.393714 32 H 7.823925 6.319312 5.775579 4.445196 3.484000 33 H 6.208085 4.736501 3.871981 2.486986 2.109798 34 H 4.664159 3.394009 2.135822 1.084695 2.154966 35 H 2.735787 2.150659 1.084573 2.139304 3.413927 36 H 1.094831 2.153978 3.114944 4.335149 4.831203 37 H 1.091195 2.159424 2.666412 4.040422 4.859173 38 H 1.092023 2.158110 3.358507 4.523756 4.852636 6 7 8 9 10 6 C 0.000000 7 C 1.385757 0.000000 8 H 2.133017 1.085031 0.000000 9 H 1.079518 2.146991 2.459641 0.000000 10 C 2.554908 3.800791 4.682264 2.799259 0.000000 11 C 3.275269 4.648468 5.349891 3.051380 1.355677 12 C 3.485507 4.833875 5.264298 2.804801 2.593502 13 C 4.968576 6.307513 6.682526 4.236036 3.814525 14 C 5.730405 6.977110 7.164742 4.832753 5.011059 15 C 7.187179 8.432781 8.596124 6.287206 6.328868 16 C 7.992914 9.137967 9.147963 7.006912 7.472402 17 C 9.370607 10.525806 10.534246 8.392355 8.736416 18 C 10.022563 11.259691 11.381893 9.112803 9.047218 19 C 9.384591 10.688815 10.937215 8.562884 8.117864 20 C 8.017849 9.333826 9.618119 7.219309 6.746081 21 H 7.721258 9.080608 9.481841 7.032816 6.155668 22 H 10.080021 11.417137 11.737529 9.321760 8.596057 23 C 11.528731 12.763647 12.872517 10.616665 10.513266 24 H 11.967192 13.223538 13.371424 11.084496 10.841019 25 H 11.971174 13.150601 13.173179 11.011199 11.155408 26 H 11.966299 13.222312 13.369012 11.082690 10.841421 27 H 10.050388 11.136420 11.051994 9.033765 9.614179 28 H 7.660260 8.702330 8.594755 6.622501 7.494658 29 H 5.385040 6.515356 6.553045 4.385955 5.177121 30 H 5.592313 6.969237 7.461642 5.003097 3.962215 31 O 2.963816 4.168501 4.386704 2.022396 3.096311 32 H 4.317755 5.673101 6.416069 4.136736 2.054917 33 H 3.436308 4.530422 5.504387 3.840535 1.088243 34 H 3.390141 3.842251 4.927260 4.284442 2.608033 35 H 3.866686 3.381165 4.282054 4.946196 4.574495 36 H 4.250480 2.984642 3.040636 5.047762 6.261135 37 H 4.577825 3.412770 3.745815 5.521776 6.268961 38 H 4.085744 2.730200 2.557725 4.790706 6.298524 11 12 13 14 15 11 C 0.000000 12 C 1.475313 0.000000 13 C 2.486144 1.485298 0.000000 14 C 3.738054 2.462731 1.342503 0.000000 15 C 5.004276 3.860286 2.518288 1.457639 0.000000 16 C 6.194203 4.908994 3.740230 2.461713 1.400545 17 C 7.425349 6.212231 4.940872 3.749629 2.432024 18 C 7.697128 6.667708 5.252699 4.292288 2.835534 19 C 6.763408 5.923477 4.445120 3.782205 2.426236 20 C 5.390604 4.547329 3.065721 2.523230 1.405314 21 H 4.821147 4.248217 2.799380 2.766349 2.160425 22 H 7.259748 6.594700 5.112068 4.655484 3.403143 23 C 9.159407 8.165504 6.737079 5.798444 4.341656 24 H 9.490466 8.572620 7.127712 6.278533 4.842223 25 H 9.812698 8.713159 7.343845 6.276134 4.853360 26 H 9.490893 8.572685 7.127918 6.278425 4.842149 27 H 8.331587 7.048435 5.865153 4.603256 3.407062 28 H 6.303741 4.902083 3.994058 2.652143 2.147606 29 H 4.050477 2.600600 2.064112 1.087148 2.166721 30 H 2.620187 2.206661 1.083729 2.119736 2.815435 31 O 2.399449 1.228722 2.364823 2.810972 4.264826 32 H 1.085403 2.147468 2.535903 3.878195 4.926209 33 H 2.038826 3.472934 4.485533 5.769421 6.989052 34 H 3.944119 5.169606 6.420776 7.611932 8.936558 35 H 5.905731 6.824429 8.240766 9.267142 10.684460 36 H 7.321387 7.675266 9.144830 9.825131 11.272566 37 H 7.461605 8.017402 9.500075 10.301624 11.758112 38 H 7.285547 7.519306 8.983796 9.590212 11.034427 16 17 18 19 20 16 C 0.000000 17 C 1.389258 0.000000 18 C 2.422294 1.393608 0.000000 19 C 2.763991 2.393623 1.401523 0.000000 20 C 2.398672 2.772219 2.427719 1.382684 0.000000 21 H 3.387777 3.855071 3.399382 2.130833 1.083028 22 H 3.848962 3.379114 2.151777 1.084997 2.135023 23 C 3.810058 2.531094 1.506169 2.526799 3.805134 24 H 4.448691 3.255185 2.157387 2.843949 4.154090 25 H 4.025861 2.639127 2.158271 3.433937 4.585148 26 H 4.448083 3.254411 2.157377 2.844774 4.154616 27 H 2.141835 1.084412 2.146596 3.381340 3.856583 28 H 1.084305 2.143554 3.399057 3.848279 3.383897 29 H 2.622646 4.010639 4.842903 4.592936 3.459077 30 H 4.189230 5.199831 5.222357 4.178267 2.831415 31 O 5.030310 6.406802 7.091607 6.558240 5.231550 32 H 6.237044 7.349637 7.423212 6.347085 5.023405 33 H 8.217850 9.419852 9.597019 8.558137 7.220242 34 H 10.071088 11.343717 11.639201 10.665116 9.306570 35 H 11.659287 13.004420 13.485195 12.646223 11.265519 36 H 11.938773 13.323291 14.086329 13.521840 12.168178 37 H 12.523955 13.908835 14.592424 13.936267 12.562306 38 H 11.638894 13.025245 13.838813 13.329973 11.987377 21 22 23 24 25 21 H 0.000000 22 H 2.440399 0.000000 23 C 4.657286 2.722860 0.000000 24 H 4.887592 2.777942 1.093632 0.000000 25 H 5.529917 3.780910 1.090637 1.765956 0.000000 26 H 4.888418 2.779501 1.093642 1.759340 1.765939 27 H 4.939472 4.281946 2.737128 3.499789 2.388576 28 H 4.289713 4.933259 4.673614 5.340102 4.697172 29 H 3.832370 5.550659 6.323602 6.867524 6.640315 30 H 2.202789 4.639743 6.635464 6.936141 7.374519 31 O 5.141684 7.352072 8.596152 9.069201 9.010581 32 H 4.279971 6.700392 8.828259 9.094018 9.575263 33 H 6.499251 8.916924 11.023739 11.296841 11.738228 34 H 8.641485 11.071413 13.094122 13.393409 13.756688 35 H 10.725428 13.164996 14.976297 15.334410 15.536272 36 H 11.885541 14.235616 15.585182 15.986946 15.948986 37 H 12.189889 14.589794 16.098242 16.543907 16.523721 38 H 11.758486 14.080598 15.334684 15.845912 15.660747 26 27 28 29 30 26 H 0.000000 27 H 3.498544 0.000000 28 H 5.339225 2.458368 0.000000 29 H 6.867091 4.668702 2.346847 0.000000 30 H 6.936702 6.213947 4.670703 3.049114 0.000000 31 O 9.068925 7.103223 4.753790 2.435121 3.303659 32 H 9.094862 8.329363 6.528319 4.449761 2.200946 33 H 11.297610 10.349486 8.341772 6.071506 4.388826 34 H 13.393774 12.212666 10.045527 7.705894 6.487380 35 H 15.334113 13.768736 11.439611 9.113799 8.525863 36 H 16.100738 13.890031 11.447483 9.332939 9.751720 37 H 16.509401 14.536246 12.104791 9.903603 10.007641 38 H 15.778451 13.554171 11.100191 9.036825 9.651357 31 32 33 34 35 31 O 0.000000 32 H 3.286953 0.000000 33 H 4.136453 2.219280 0.000000 34 H 5.434501 4.374536 2.181798 0.000000 35 H 6.686141 6.571460 4.510451 2.449609 0.000000 36 H 7.037018 8.257687 6.686107 5.176589 3.273835 37 H 7.519122 8.320628 6.518490 4.717619 2.441883 38 H 6.790693 8.267871 6.820108 5.448821 3.665919 36 37 38 36 H 0.000000 37 H 1.763043 0.000000 38 H 1.759950 1.769077 0.000000 Stoichiometry C19H18O Framework group C1[X(C19H18O)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.342398 -1.486302 0.017867 2 6 0 -6.065578 -0.688408 -0.006848 3 6 0 -6.084340 0.707873 -0.003851 4 6 0 -4.904028 1.432525 -0.000466 5 6 0 -3.647676 0.797907 -0.001484 6 6 0 -3.633290 -0.608486 -0.008576 7 6 0 -4.820164 -1.323777 -0.012250 8 1 0 -4.778480 -2.407968 -0.021433 9 1 0 -2.682836 -1.120317 -0.013545 10 6 0 -2.480586 1.671590 0.000610 11 6 0 -1.134680 1.509117 0.000959 12 6 0 -0.271684 0.312545 -0.000781 13 6 0 1.183407 0.610571 0.000340 14 6 0 2.092446 -0.377336 -0.000599 15 6 0 3.545546 -0.262397 0.000172 16 6 0 4.317165 -1.431213 -0.000949 17 6 0 5.705484 -1.380166 -0.000289 18 6 0 6.379240 -0.160250 0.001496 19 6 0 5.610402 1.011566 0.002628 20 6 0 4.228475 0.965817 0.001985 21 1 0 3.671049 1.894378 0.002889 22 1 0 6.110127 1.974630 0.004033 23 6 0 7.883828 -0.091271 0.002117 24 1 0 8.254380 0.442191 0.881970 25 1 0 8.328302 -1.087229 0.002191 26 1 0 8.255078 0.442330 -0.877370 27 1 0 6.273009 -2.304214 -0.001180 28 1 0 3.816241 -2.392874 -0.002347 29 1 0 1.694856 -1.389171 -0.002142 30 1 0 1.481583 1.652472 0.001918 31 8 0 -0.679067 -0.846676 -0.002773 32 1 0 -0.574181 2.438598 0.003316 33 1 0 -2.775668 2.719060 0.003035 34 1 0 -4.948025 2.516327 0.000002 35 1 0 -7.033898 1.231928 -0.006305 36 1 0 -7.570161 -1.825709 1.033535 37 1 0 -8.190982 -0.894137 -0.328476 38 1 0 -7.267272 -2.376337 -0.610390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6088663 0.0872968 0.0828889 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 688 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1271.0093294218 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 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= 648 RedAO= T EigKep= 1.15D-06 NBF= 648 NBsUse= 642 1.00D-06 EigRej= 8.49D-07 NBFU= 642 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262045/Gau-398428.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) = -810.303565059 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 642 NBasis= 648 NAE= 70 NBE= 70 NFC= 0 NFV= 0 NROrb= 642 NOA= 70 NOB= 70 NVA= 572 NVB= 572 **** Warning!!: The largest alpha MO coefficient is 0.14403470D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 39 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=11111111111111111111111111111111111111 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.00D-14 1.00D-09 XBig12= 8.20D+02 2.36D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.00D-14 1.00D-09 XBig12= 1.13D+02 2.16D+00. 114 vectors produced by pass 2 Test12= 4.00D-14 1.00D-09 XBig12= 1.73D+00 1.95D-01. 114 vectors produced by pass 3 Test12= 4.00D-14 1.00D-09 XBig12= 6.85D-03 7.78D-03. 114 vectors produced by pass 4 Test12= 4.00D-14 1.00D-09 XBig12= 1.57D-05 2.69D-04. 106 vectors produced by pass 5 Test12= 4.00D-14 1.00D-09 XBig12= 2.17D-08 9.57D-06. 47 vectors produced by pass 6 Test12= 4.00D-14 1.00D-09 XBig12= 3.17D-11 3.58D-07. 3 vectors produced by pass 7 Test12= 4.00D-14 1.00D-09 XBig12= 4.20D-14 2.27D-08. 1 vectors produced by pass 8 Test12= 4.00D-14 1.00D-09 XBig12= 5.03D-17 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 727 with 117 vectors. Isotropic polarizability for W= 0.000000 294.14 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.09446 -10.25093 -10.19787 -10.19455 -10.19127 Alpha occ. eigenvalues -- -10.18920 -10.18907 -10.18590 -10.18450 -10.18370 Alpha occ. eigenvalues -- -10.18107 -10.17996 -10.17970 -10.17660 -10.17630 Alpha occ. eigenvalues -- -10.17359 -10.17310 -10.17126 -10.16993 -10.16675 Alpha occ. eigenvalues -- -1.02681 -0.87618 -0.86825 -0.81567 -0.80898 Alpha occ. eigenvalues -- -0.77485 -0.76000 -0.75854 -0.74974 -0.71245 Alpha occ. eigenvalues -- -0.69474 -0.65415 -0.62507 -0.61694 -0.60608 Alpha occ. eigenvalues -- -0.58915 -0.56193 -0.53008 -0.52061 -0.50064 Alpha occ. eigenvalues -- -0.48476 -0.47835 -0.46689 -0.46057 -0.45118 Alpha occ. eigenvalues -- -0.43831 -0.43296 -0.43292 -0.42912 -0.42742 Alpha occ. eigenvalues -- -0.41673 -0.41201 -0.40265 -0.39787 -0.38879 Alpha occ. eigenvalues -- -0.38022 -0.37856 -0.37587 -0.36938 -0.35957 Alpha occ. eigenvalues -- -0.35300 -0.34727 -0.33710 -0.30532 -0.29856 Alpha occ. eigenvalues -- -0.26744 -0.25832 -0.24811 -0.23850 -0.22836 Alpha virt. eigenvalues -- -0.09360 -0.04469 -0.02458 -0.01554 -0.00155 Alpha virt. eigenvalues -- 0.00003 0.00274 0.00835 0.01688 0.01818 Alpha virt. eigenvalues -- 0.02802 0.03214 0.03316 0.04163 0.04292 Alpha virt. eigenvalues -- 0.04900 0.05090 0.05129 0.05386 0.05939 Alpha virt. eigenvalues -- 0.06169 0.06536 0.06872 0.07379 0.07439 Alpha virt. eigenvalues -- 0.08030 0.08370 0.08625 0.09124 0.09265 Alpha virt. eigenvalues -- 0.10057 0.10849 0.10910 0.11130 0.11675 Alpha virt. eigenvalues -- 0.12318 0.12614 0.12822 0.13047 0.13645 Alpha virt. eigenvalues -- 0.13845 0.14013 0.14218 0.14386 0.14850 Alpha virt. eigenvalues -- 0.15192 0.15405 0.15578 0.15891 0.16039 Alpha virt. eigenvalues -- 0.16430 0.16917 0.17094 0.17278 0.18139 Alpha virt. eigenvalues -- 0.18332 0.18702 0.19008 0.19201 0.19405 Alpha virt. eigenvalues -- 0.19823 0.20276 0.20372 0.20556 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21199 0.21469 0.21703 0.21834 Alpha virt. eigenvalues -- 0.22322 0.22782 0.22869 0.23269 0.23506 Alpha virt. eigenvalues -- 0.23627 0.23959 0.24225 0.24290 0.24875 Alpha virt. eigenvalues -- 0.25042 0.25494 0.25743 0.25863 0.26370 Alpha virt. eigenvalues -- 0.26439 0.27183 0.27367 0.28023 0.28289 Alpha virt. eigenvalues -- 0.29142 0.29540 0.30172 0.30807 0.31060 Alpha virt. eigenvalues -- 0.31425 0.31839 0.31949 0.32150 0.33017 Alpha virt. eigenvalues -- 0.33391 0.34048 0.35083 0.35236 0.36101 Alpha virt. eigenvalues -- 0.37230 0.38067 0.38803 0.39456 0.39827 Alpha virt. eigenvalues -- 0.40305 0.40914 0.41158 0.42640 0.43110 Alpha virt. eigenvalues -- 0.43906 0.44529 0.45499 0.45923 0.46776 Alpha virt. eigenvalues -- 0.47542 0.47754 0.48147 0.49110 0.49682 Alpha virt. eigenvalues -- 0.49922 0.50380 0.50772 0.51206 0.51555 Alpha virt. eigenvalues -- 0.52235 0.52647 0.52762 0.53105 0.53317 Alpha virt. eigenvalues -- 0.53519 0.53808 0.54124 0.54654 0.55042 Alpha virt. eigenvalues -- 0.55195 0.55260 0.55659 0.56129 0.56954 Alpha virt. eigenvalues -- 0.57172 0.57569 0.57879 0.58571 0.58958 Alpha virt. eigenvalues -- 0.59190 0.59820 0.59958 0.60644 0.61129 Alpha virt. eigenvalues -- 0.61397 0.61623 0.62093 0.62922 0.63044 Alpha virt. eigenvalues -- 0.63827 0.64103 0.64946 0.65200 0.65587 Alpha virt. eigenvalues -- 0.66011 0.66645 0.66736 0.66914 0.67961 Alpha virt. eigenvalues -- 0.68458 0.68904 0.69137 0.69400 0.69698 Alpha virt. eigenvalues -- 0.69936 0.70278 0.70867 0.71621 0.72055 Alpha virt. eigenvalues -- 0.72795 0.73048 0.73638 0.73978 0.74321 Alpha virt. eigenvalues -- 0.74702 0.76299 0.76429 0.77011 0.77516 Alpha virt. eigenvalues -- 0.77794 0.77954 0.79053 0.80014 0.80392 Alpha virt. eigenvalues -- 0.80933 0.81613 0.81674 0.82836 0.83010 Alpha virt. eigenvalues -- 0.83319 0.83473 0.83836 0.84124 0.84931 Alpha virt. eigenvalues -- 0.85180 0.85669 0.86162 0.86724 0.87278 Alpha virt. eigenvalues -- 0.88008 0.88363 0.89525 0.90149 0.90878 Alpha virt. eigenvalues -- 0.91429 0.91683 0.92512 0.93959 0.95617 Alpha virt. eigenvalues -- 0.96800 0.97642 0.98785 0.99345 0.99520 Alpha virt. eigenvalues -- 0.99999 1.00785 1.01523 1.02320 1.04051 Alpha virt. eigenvalues -- 1.04586 1.04968 1.06720 1.07206 1.07266 Alpha virt. eigenvalues -- 1.08561 1.09777 1.10645 1.11580 1.12011 Alpha virt. eigenvalues -- 1.12982 1.13195 1.13765 1.14273 1.16150 Alpha virt. eigenvalues -- 1.16606 1.17590 1.17761 1.19020 1.20278 Alpha virt. eigenvalues -- 1.21379 1.21445 1.21959 1.23286 1.23383 Alpha virt. eigenvalues -- 1.23534 1.24327 1.25143 1.26251 1.26388 Alpha virt. eigenvalues -- 1.26564 1.27775 1.28138 1.28401 1.28835 Alpha virt. eigenvalues -- 1.29960 1.31789 1.32476 1.33693 1.34638 Alpha virt. eigenvalues -- 1.34892 1.35324 1.36025 1.36430 1.37424 Alpha virt. eigenvalues -- 1.38204 1.38437 1.38802 1.39961 1.40613 Alpha virt. eigenvalues -- 1.41241 1.42426 1.45568 1.45737 1.47595 Alpha virt. eigenvalues -- 1.48224 1.49495 1.50306 1.51082 1.51730 Alpha virt. eigenvalues -- 1.55954 1.58101 1.58776 1.59929 1.60771 Alpha virt. eigenvalues -- 1.62165 1.63225 1.64521 1.65019 1.65241 Alpha virt. eigenvalues -- 1.67370 1.68743 1.70290 1.70688 1.70803 Alpha virt. eigenvalues -- 1.71782 1.72461 1.72875 1.74452 1.76250 Alpha virt. eigenvalues -- 1.77212 1.77598 1.78970 1.79852 1.79968 Alpha virt. eigenvalues -- 1.80500 1.80760 1.82043 1.82657 1.84542 Alpha virt. eigenvalues -- 1.85909 1.86305 1.87832 1.88809 1.91434 Alpha virt. eigenvalues -- 1.93648 1.95018 1.95815 1.97456 1.98401 Alpha virt. eigenvalues -- 1.99348 2.01278 2.02071 2.04650 2.06549 Alpha virt. eigenvalues -- 2.11576 2.13479 2.17987 2.18840 2.20205 Alpha virt. eigenvalues -- 2.20559 2.21406 2.23025 2.24797 2.26075 Alpha virt. eigenvalues -- 2.26673 2.27009 2.30085 2.30514 2.33876 Alpha virt. eigenvalues -- 2.35341 2.35743 2.36264 2.36719 2.37201 Alpha virt. eigenvalues -- 2.41856 2.42710 2.46246 2.48721 2.50262 Alpha virt. eigenvalues -- 2.52275 2.53504 2.55837 2.60141 2.62905 Alpha virt. eigenvalues -- 2.63136 2.63724 2.63901 2.64878 2.65801 Alpha virt. eigenvalues -- 2.67252 2.70106 2.71601 2.71672 2.72496 Alpha virt. eigenvalues -- 2.73157 2.73661 2.74508 2.75551 2.75659 Alpha virt. eigenvalues -- 2.76102 2.77435 2.77570 2.78040 2.79234 Alpha virt. eigenvalues -- 2.81079 2.82702 2.83550 2.84050 2.84458 Alpha virt. eigenvalues -- 2.86406 2.87157 2.87744 2.88370 2.88935 Alpha virt. eigenvalues -- 2.89190 2.89849 2.92729 2.94215 2.95094 Alpha virt. eigenvalues -- 2.96499 2.97307 2.98838 2.99618 2.99957 Alpha virt. eigenvalues -- 3.05855 3.07151 3.08441 3.08971 3.09981 Alpha virt. eigenvalues -- 3.10553 3.10699 3.11483 3.11605 3.12206 Alpha virt. eigenvalues -- 3.13114 3.13352 3.14278 3.15238 3.17509 Alpha virt. eigenvalues -- 3.18462 3.18910 3.20856 3.21769 3.23244 Alpha virt. eigenvalues -- 3.25006 3.26291 3.26446 3.27311 3.27905 Alpha virt. eigenvalues -- 3.30173 3.31190 3.31260 3.32386 3.32957 Alpha virt. eigenvalues -- 3.33460 3.33856 3.34784 3.36024 3.37056 Alpha virt. eigenvalues -- 3.37415 3.38555 3.39335 3.39846 3.41689 Alpha virt. eigenvalues -- 3.42496 3.44092 3.44977 3.45292 3.45637 Alpha virt. eigenvalues -- 3.47424 3.47558 3.48264 3.49134 3.49899 Alpha virt. eigenvalues -- 3.50732 3.51685 3.52119 3.53291 3.54211 Alpha virt. eigenvalues -- 3.54562 3.54894 3.56081 3.56423 3.57098 Alpha virt. eigenvalues -- 3.57332 3.58533 3.59627 3.59784 3.60820 Alpha virt. eigenvalues -- 3.62862 3.63067 3.63292 3.63311 3.64293 Alpha virt. eigenvalues -- 3.64433 3.64769 3.65250 3.66577 3.67119 Alpha virt. eigenvalues -- 3.68660 3.69530 3.71359 3.72014 3.72813 Alpha virt. eigenvalues -- 3.72815 3.74297 3.75255 3.76551 3.77005 Alpha virt. eigenvalues -- 3.79212 3.79351 3.79818 3.80870 3.81071 Alpha virt. eigenvalues -- 3.82786 3.83084 3.83826 3.84948 3.85537 Alpha virt. eigenvalues -- 3.86918 3.87486 3.89906 3.91870 3.93545 Alpha virt. eigenvalues -- 3.96307 3.97530 3.98112 4.00094 4.04323 Alpha virt. eigenvalues -- 4.05998 4.07346 4.09026 4.10166 4.10922 Alpha virt. eigenvalues -- 4.13336 4.13643 4.14967 4.15868 4.17723 Alpha virt. eigenvalues -- 4.19879 4.20680 4.22020 4.24919 4.26971 Alpha virt. eigenvalues -- 4.27850 4.31221 4.32280 4.35191 4.54786 Alpha virt. eigenvalues -- 4.55520 4.57964 4.63961 4.66759 4.67908 Alpha virt. eigenvalues -- 4.68962 4.79384 4.81289 4.82024 4.86672 Alpha virt. eigenvalues -- 5.05911 5.08593 5.19875 5.30606 5.30956 Alpha virt. eigenvalues -- 5.44493 6.09878 6.82880 6.96222 7.07181 Alpha virt. eigenvalues -- 7.29404 7.34090 23.67222 23.69192 23.84891 Alpha virt. eigenvalues -- 23.91216 23.95541 23.98224 24.02525 24.03186 Alpha virt. eigenvalues -- 24.05720 24.07946 24.10664 24.13159 24.14251 Alpha virt. eigenvalues -- 24.16574 24.17816 24.21775 24.21860 24.25608 Alpha virt. eigenvalues -- 24.26695 50.06890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259600 0.115740 -0.037883 -0.012657 0.000456 -0.060813 2 C 0.115740 5.243977 0.391253 0.103229 -0.350347 -0.059939 3 C -0.037883 0.391253 6.471331 -0.093625 -0.278424 -0.027328 4 C -0.012657 0.103229 -0.093625 6.269713 0.635645 -0.422332 5 C 0.000456 -0.350347 -0.278424 0.635645 6.505673 -0.174594 6 C -0.060813 -0.059939 -0.027328 -0.422332 -0.174594 5.935395 7 C -0.009121 0.325494 -0.379406 -0.153325 0.015951 0.270978 8 H -0.013673 -0.093757 0.030713 -0.012056 0.036236 -0.008175 9 H 0.004222 0.011068 -0.008543 0.021232 -0.009070 0.372608 10 C -0.031842 -0.059648 0.028280 -0.369501 -0.315425 0.569678 11 C -0.001541 -0.023015 0.068318 -0.212355 -0.026927 0.106076 12 C -0.003130 -0.019611 0.062138 -0.278515 -0.708734 0.352776 13 C 0.000249 -0.005295 0.018993 -0.033086 -0.215665 0.014816 14 C -0.000519 0.004093 -0.008082 0.001099 -0.156729 0.046152 15 C 0.000022 -0.000170 0.000078 0.002610 0.031580 -0.010882 16 C 0.000007 0.000043 -0.000155 0.000332 0.008342 -0.001700 17 C -0.000000 0.000020 -0.000023 0.000092 -0.000317 -0.000083 18 C 0.000000 -0.000001 0.000003 -0.000005 0.000288 0.000043 19 C -0.000001 0.000025 -0.000064 0.000051 0.001276 -0.000173 20 C -0.000018 0.000134 -0.000276 -0.000632 -0.014400 0.004157 21 H -0.000000 -0.000000 0.000001 0.000012 0.000010 -0.000029 22 H -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.000000 23 C 0.000000 0.000000 -0.000000 0.000001 0.000025 -0.000004 24 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 25 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 26 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000001 0.000003 0.000003 29 H -0.000001 -0.000000 -0.000010 0.000085 0.000187 -0.000302 30 H -0.000001 -0.000014 -0.000080 0.000408 0.002518 -0.002392 31 O 0.000562 -0.006559 0.003138 -0.000030 0.131758 -0.096789 32 H -0.000014 -0.000637 0.002244 0.008846 0.014836 -0.013438 33 H -0.000051 -0.000018 0.030990 0.027234 -0.118286 -0.015934 34 H 0.002931 0.017594 -0.025956 0.412683 -0.067811 -0.001469 35 H -0.004107 -0.066619 0.340657 0.042176 0.019559 -0.008265 36 H 0.344765 0.031659 0.003008 -0.001488 0.006510 0.000312 37 H 0.451159 -0.104907 -0.007436 0.025984 -0.000365 -0.003203 38 H 0.430514 -0.077039 -0.005140 -0.003375 0.000951 0.008264 7 8 9 10 11 12 1 C -0.009121 -0.013673 0.004222 -0.031842 -0.001541 -0.003130 2 C 0.325494 -0.093757 0.011068 -0.059648 -0.023015 -0.019611 3 C -0.379406 0.030713 -0.008543 0.028280 0.068318 0.062138 4 C -0.153325 -0.012056 0.021232 -0.369501 -0.212355 -0.278515 5 C 0.015951 0.036236 -0.009070 -0.315425 -0.026927 -0.708734 6 C 0.270978 -0.008175 0.372608 0.569678 0.106076 0.352776 7 C 5.785718 0.390658 -0.031246 -0.168384 -0.001385 -0.013215 8 H 0.390658 0.586596 -0.004914 0.001453 0.000501 0.001659 9 H -0.031246 -0.004914 0.504417 -0.021222 0.000670 -0.012867 10 C -0.168384 0.001453 -0.021222 5.912063 1.007217 -0.295655 11 C -0.001385 0.000501 0.000670 1.007217 6.228717 -0.214717 12 C -0.013215 0.001659 -0.012867 -0.295655 -0.214717 6.146096 13 C 0.042031 0.000225 -0.000260 -0.231238 -1.196311 0.721119 14 C -0.002222 -0.000207 -0.005839 0.033522 -0.145623 -0.329347 15 C -0.000104 0.000001 0.000646 0.022442 0.062684 -0.032048 16 C 0.000212 -0.000003 0.000347 0.011252 0.086208 -0.037271 17 C -0.000089 -0.000000 0.000003 0.000279 0.016038 -0.010948 18 C 0.000040 0.000000 0.000010 0.000723 0.002221 -0.006984 19 C -0.000396 -0.000000 -0.000045 -0.003504 0.083105 0.142371 20 C -0.000685 -0.000001 -0.000466 -0.012970 -0.082662 -0.143242 21 H 0.000000 0.000000 0.000000 0.000358 -0.001357 -0.000870 22 H -0.000000 -0.000000 0.000000 0.000006 -0.000154 -0.000337 23 C -0.000001 0.000000 0.000000 0.000050 0.000792 0.002123 24 H -0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000008 25 H 0.000000 -0.000000 0.000000 0.000000 0.000001 0.000013 26 H -0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000008 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000016 0.000208 28 H 0.000001 0.000000 -0.000000 0.000020 -0.000077 0.002854 29 H -0.000019 -0.000000 -0.000059 0.000652 0.011393 -0.024578 30 H -0.000611 -0.000000 -0.000018 0.004197 0.066238 -0.062387 31 O 0.023280 -0.000002 0.009693 -0.081820 0.104654 0.371735 32 H 0.000628 -0.000001 -0.000141 -0.055913 0.317884 -0.060734 33 H -0.010352 0.000033 -0.000143 0.395624 -0.006550 0.015224 34 H -0.001244 0.000105 -0.000470 -0.006295 -0.002335 -0.001478 35 H 0.014209 -0.000457 0.000100 -0.004594 -0.001326 -0.000248 36 H -0.031717 0.001073 -0.000002 0.000998 0.000040 0.000046 37 H 0.007082 -0.000133 0.000022 -0.000582 -0.000122 -0.000015 38 H 0.011138 0.003124 -0.000059 0.000076 -0.000005 -0.000048 13 14 15 16 17 18 1 C 0.000249 -0.000519 0.000022 0.000007 -0.000000 0.000000 2 C -0.005295 0.004093 -0.000170 0.000043 0.000020 -0.000001 3 C 0.018993 -0.008082 0.000078 -0.000155 -0.000023 0.000003 4 C -0.033086 0.001099 0.002610 0.000332 0.000092 -0.000005 5 C -0.215665 -0.156729 0.031580 0.008342 -0.000317 0.000288 6 C 0.014816 0.046152 -0.010882 -0.001700 -0.000083 0.000043 7 C 0.042031 -0.002222 -0.000104 0.000212 -0.000089 0.000040 8 H 0.000225 -0.000207 0.000001 -0.000003 -0.000000 0.000000 9 H -0.000260 -0.005839 0.000646 0.000347 0.000003 0.000010 10 C -0.231238 0.033522 0.022442 0.011252 0.000279 0.000723 11 C -1.196311 -0.145623 0.062684 0.086208 0.016038 0.002221 12 C 0.721119 -0.329347 -0.032048 -0.037271 -0.010948 -0.006984 13 C 7.020085 0.325349 -0.041213 0.226396 -0.320118 0.057330 14 C 0.325349 6.192671 -0.003364 -0.177509 -0.065946 -0.000561 15 C -0.041213 -0.003364 5.111829 0.038038 0.404679 -0.394912 16 C 0.226396 -0.177509 0.038038 6.703033 -1.117134 0.398614 17 C -0.320118 -0.065946 0.404679 -1.117134 7.276088 0.024845 18 C 0.057330 -0.000561 -0.394912 0.398614 0.024845 4.991462 19 C -0.436898 -0.254982 0.416344 -1.189712 0.807219 0.000682 20 C 0.021098 0.516111 0.011860 0.709470 -0.922582 0.373797 21 H 0.006697 -0.007792 -0.052854 0.015106 -0.004202 0.022475 22 H -0.002766 0.005874 0.022528 -0.005666 0.042983 -0.037279 23 C -0.003637 -0.012095 0.003221 -0.080082 0.121663 0.114464 24 H -0.000127 0.000106 0.000343 -0.000559 0.014847 0.002184 25 H 0.000348 0.000979 -0.001400 0.034240 -0.047871 -0.090582 26 H -0.000123 0.000118 0.000217 -0.000267 0.014438 0.002134 27 H 0.001745 0.004225 0.021634 0.032709 0.351155 -0.078756 28 H 0.003376 -0.008468 -0.063640 0.420061 -0.047504 0.017854 29 H -0.057564 0.421407 -0.078430 0.001698 0.022756 0.000385 30 H 0.222684 0.024654 -0.030219 -0.008011 0.007985 -0.000784 31 O -0.132866 -0.230716 0.025165 0.026389 0.003783 0.000728 32 H 0.101277 -0.004844 0.003016 -0.001162 -0.000226 0.000091 33 H -0.005961 -0.001385 -0.000133 -0.000011 0.000001 -0.000000 34 H -0.000006 0.000009 0.000001 0.000000 -0.000000 -0.000000 35 H -0.000006 0.000003 0.000000 0.000000 0.000000 0.000000 36 H -0.000001 0.000001 -0.000000 0.000000 0.000000 -0.000000 37 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 38 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000001 -0.000018 -0.000000 -0.000000 0.000000 -0.000000 2 C 0.000025 0.000134 -0.000000 -0.000000 0.000000 -0.000000 3 C -0.000064 -0.000276 0.000001 0.000000 -0.000000 0.000000 4 C 0.000051 -0.000632 0.000012 0.000000 0.000001 0.000000 5 C 0.001276 -0.014400 0.000010 -0.000001 0.000025 -0.000000 6 C -0.000173 0.004157 -0.000029 -0.000000 -0.000004 -0.000000 7 C -0.000396 -0.000685 0.000000 -0.000000 -0.000001 -0.000000 8 H -0.000000 -0.000001 0.000000 -0.000000 0.000000 0.000000 9 H -0.000045 -0.000466 0.000000 0.000000 0.000000 0.000000 10 C -0.003504 -0.012970 0.000358 0.000006 0.000050 0.000000 11 C 0.083105 -0.082662 -0.001357 -0.000154 0.000792 -0.000002 12 C 0.142371 -0.143242 -0.000870 -0.000337 0.002123 -0.000008 13 C -0.436898 0.021098 0.006697 -0.002766 -0.003637 -0.000127 14 C -0.254982 0.516111 -0.007792 0.005874 -0.012095 0.000106 15 C 0.416344 0.011860 -0.052854 0.022528 0.003221 0.000343 16 C -1.189712 0.709470 0.015106 -0.005666 -0.080082 -0.000559 17 C 0.807219 -0.922582 -0.004202 0.042983 0.121663 0.014847 18 C 0.000682 0.373797 0.022475 -0.037279 0.114464 0.002184 19 C 8.885143 -2.366526 -0.074893 0.329463 0.058085 -0.045384 20 C -2.366526 8.050059 0.419129 -0.013611 -0.184188 0.000542 21 H -0.074893 0.419129 0.598522 -0.007041 0.001826 -0.000017 22 H 0.329463 -0.013611 -0.007041 0.589796 -0.009151 0.001614 23 C 0.058085 -0.184188 0.001826 -0.009151 5.284360 0.386788 24 H -0.045384 0.000542 -0.000017 0.001614 0.386788 0.564301 25 H 0.020657 0.008438 0.000024 -0.000090 0.443843 -0.024677 26 H -0.045670 0.000823 -0.000017 0.001610 0.387008 -0.038410 27 H 0.019062 -0.013195 0.000111 -0.000446 -0.008075 0.000071 28 H -0.005001 0.010954 -0.000510 0.000101 0.002152 0.000018 29 H 0.003087 0.009486 -0.000330 0.000027 0.000058 -0.000000 30 H 0.040110 0.022354 0.002023 0.000052 0.000208 0.000000 31 O 0.005634 -0.007661 0.000043 0.000000 0.000068 0.000000 32 H -0.002535 -0.001299 -0.000099 0.000000 -0.000002 0.000000 33 H 0.000022 0.000076 0.000001 0.000000 0.000000 0.000000 34 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.000001 2 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000014 3 C 0.000000 0.000000 -0.000000 0.000000 -0.000010 -0.000080 4 C -0.000000 0.000000 -0.000000 0.000001 0.000085 0.000408 5 C 0.000000 -0.000000 0.000000 0.000003 0.000187 0.002518 6 C 0.000000 -0.000000 0.000000 0.000003 -0.000302 -0.002392 7 C 0.000000 -0.000000 0.000000 0.000001 -0.000019 -0.000611 8 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 9 H 0.000000 0.000000 0.000000 -0.000000 -0.000059 -0.000018 10 C 0.000000 0.000000 -0.000000 0.000020 0.000652 0.004197 11 C 0.000001 -0.000002 0.000016 -0.000077 0.011393 0.066238 12 C 0.000013 -0.000008 0.000208 0.002854 -0.024578 -0.062387 13 C 0.000348 -0.000123 0.001745 0.003376 -0.057564 0.222684 14 C 0.000979 0.000118 0.004225 -0.008468 0.421407 0.024654 15 C -0.001400 0.000217 0.021634 -0.063640 -0.078430 -0.030219 16 C 0.034240 -0.000267 0.032709 0.420061 0.001698 -0.008011 17 C -0.047871 0.014438 0.351155 -0.047504 0.022756 0.007985 18 C -0.090582 0.002134 -0.078756 0.017854 0.000385 -0.000784 19 C 0.020657 -0.045670 0.019062 -0.005001 0.003087 0.040110 20 C 0.008438 0.000823 -0.013195 0.010954 0.009486 0.022354 21 H 0.000024 -0.000017 0.000111 -0.000510 -0.000330 0.002023 22 H -0.000090 0.001610 -0.000446 0.000101 0.000027 0.000052 23 C 0.443843 0.387008 -0.008075 0.002152 0.000058 0.000208 24 H -0.024677 -0.038410 0.000071 0.000018 -0.000000 0.000000 25 H 0.556746 -0.024689 0.005657 -0.000064 0.000000 0.000000 26 H -0.024689 0.564310 0.000074 0.000018 -0.000000 0.000000 27 H 0.005657 0.000074 0.588548 -0.006305 -0.000060 -0.000000 28 H -0.000064 0.000018 -0.006305 0.575169 0.007516 0.000083 29 H 0.000000 -0.000000 -0.000060 0.007516 0.540248 0.009167 30 H 0.000000 0.000000 -0.000000 0.000083 0.009167 0.620695 31 O 0.000000 0.000000 0.000002 -0.000329 0.006039 0.005538 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000054 0.001353 33 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000048 34 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 35 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 36 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000562 -0.000014 -0.000051 0.002931 -0.004107 0.344765 2 C -0.006559 -0.000637 -0.000018 0.017594 -0.066619 0.031659 3 C 0.003138 0.002244 0.030990 -0.025956 0.340657 0.003008 4 C -0.000030 0.008846 0.027234 0.412683 0.042176 -0.001488 5 C 0.131758 0.014836 -0.118286 -0.067811 0.019559 0.006510 6 C -0.096789 -0.013438 -0.015934 -0.001469 -0.008265 0.000312 7 C 0.023280 0.000628 -0.010352 -0.001244 0.014209 -0.031717 8 H -0.000002 -0.000001 0.000033 0.000105 -0.000457 0.001073 9 H 0.009693 -0.000141 -0.000143 -0.000470 0.000100 -0.000002 10 C -0.081820 -0.055913 0.395624 -0.006295 -0.004594 0.000998 11 C 0.104654 0.317884 -0.006550 -0.002335 -0.001326 0.000040 12 C 0.371735 -0.060734 0.015224 -0.001478 -0.000248 0.000046 13 C -0.132866 0.101277 -0.005961 -0.000006 -0.000006 -0.000001 14 C -0.230716 -0.004844 -0.001385 0.000009 0.000003 0.000001 15 C 0.025165 0.003016 -0.000133 0.000001 0.000000 -0.000000 16 C 0.026389 -0.001162 -0.000011 0.000000 0.000000 0.000000 17 C 0.003783 -0.000226 0.000001 -0.000000 0.000000 0.000000 18 C 0.000728 0.000091 -0.000000 -0.000000 0.000000 -0.000000 19 C 0.005634 -0.002535 0.000022 -0.000000 -0.000000 0.000000 20 C -0.007661 -0.001299 0.000076 -0.000001 -0.000000 0.000000 21 H 0.000043 -0.000099 0.000001 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 C 0.000068 -0.000002 0.000000 -0.000000 0.000000 -0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 25 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 28 H -0.000329 0.000000 0.000000 -0.000000 0.000000 0.000000 29 H 0.006039 -0.000054 0.000001 0.000000 -0.000000 -0.000000 30 H 0.005538 0.001353 -0.000048 -0.000000 0.000000 0.000000 31 O 8.330592 0.006494 -0.000979 0.000079 -0.000002 0.000000 32 H 0.006494 0.625921 -0.018177 -0.000109 -0.000001 -0.000000 33 H -0.000979 -0.018177 0.615954 0.008435 -0.000089 0.000000 34 H 0.000079 -0.000109 0.008435 0.589753 -0.006922 0.000014 35 H -0.000002 -0.000001 -0.000089 -0.006922 0.591929 0.000531 36 H 0.000000 -0.000000 0.000000 0.000014 0.000531 0.563964 37 H -0.000000 -0.000000 0.000001 -0.000057 0.004487 -0.029481 38 H 0.000003 -0.000000 -0.000000 0.000022 -0.000100 -0.033931 37 38 1 C 0.451159 0.430514 2 C -0.104907 -0.077039 3 C -0.007436 -0.005140 4 C 0.025984 -0.003375 5 C -0.000365 0.000951 6 C -0.003203 0.008264 7 C 0.007082 0.011138 8 H -0.000133 0.003124 9 H 0.000022 -0.000059 10 C -0.000582 0.000076 11 C -0.000122 -0.000005 12 C -0.000015 -0.000048 13 C -0.000001 -0.000001 14 C 0.000000 -0.000000 15 C 0.000000 0.000000 16 C 0.000000 -0.000000 17 C 0.000000 -0.000000 18 C 0.000000 -0.000000 19 C 0.000000 0.000000 20 C 0.000000 0.000000 21 H 0.000000 -0.000000 22 H -0.000000 0.000000 23 C 0.000000 0.000000 24 H 0.000000 0.000000 25 H 0.000000 -0.000000 26 H 0.000000 -0.000000 27 H 0.000000 -0.000000 28 H 0.000000 -0.000000 29 H 0.000000 0.000000 30 H 0.000000 0.000000 31 O -0.000000 0.000003 32 H -0.000000 -0.000000 33 H 0.000001 -0.000000 34 H -0.000057 0.000022 35 H 0.004487 -0.000100 36 H -0.029481 -0.033931 37 H 0.563711 -0.025727 38 H -0.025727 0.562643 Mulliken charges: 1 1 C -0.434852 2 C 0.623249 3 C -0.578714 4 C 0.041549 5 C 1.025295 6 C -0.773413 7 C -0.083897 8 H 0.081003 9 H 0.170324 10 C -0.330297 11 C -0.246308 12 C 0.438634 13 C -0.100673 14 C -0.160143 15 C 0.530432 16 C -0.093256 17 C -0.571832 18 C 0.599492 19 C -0.386551 20 C -0.394073 21 H 0.083675 22 H 0.082488 23 C -0.509499 24 H 0.138371 25 H 0.118429 26 H 0.138436 27 H 0.081620 28 H 0.091716 29 H 0.127218 30 H 0.074297 31 O -0.497623 32 H 0.076796 33 H 0.084523 34 H 0.082530 35 H 0.079085 36 H 0.143700 37 H 0.119582 38 H 0.128690 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042880 2 C 0.623249 3 C -0.499629 4 C 0.124079 5 C 1.025295 6 C -0.603090 7 C -0.002894 10 C -0.245774 11 C -0.169511 12 C 0.438634 13 C -0.026377 14 C -0.032924 15 C 0.530432 16 C -0.001540 17 C -0.490213 18 C 0.599492 19 C -0.304063 20 C -0.310397 23 C -0.114264 31 O -0.497623 APT charges: 1 1 C 0.051885 2 C 0.163762 3 C -0.149327 4 C 0.142927 5 C -0.304345 6 C -0.034754 7 C -0.186505 8 H 0.022400 9 H 0.159602 10 C 0.667106 11 C -0.763574 12 C 1.431684 13 C -0.740436 14 C 0.504909 15 C -0.206453 16 C 0.044004 17 C -0.130361 18 C 0.141298 19 C -0.151022 20 C 0.008699 21 H 0.042730 22 H 0.018310 23 C 0.053106 24 H -0.035404 25 H -0.016010 26 H -0.035476 27 H 0.016953 28 H 0.042221 29 H 0.061724 30 H 0.029830 31 O -0.815380 32 H 0.004502 33 H 0.001705 34 H 0.030879 35 H 0.013040 36 H -0.039725 37 H -0.021820 38 H -0.022683 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.032344 2 C 0.163762 3 C -0.136287 4 C 0.173806 5 C -0.304345 6 C 0.124849 7 C -0.164106 10 C 0.668811 11 C -0.759072 12 C 1.431684 13 C -0.710606 14 C 0.566633 15 C -0.206453 16 C 0.086226 17 C -0.113408 18 C 0.141298 19 C -0.132712 20 C 0.051428 23 C -0.033784 31 O -0.815380 Electronic spatial extent (au): = 12315.3933 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2142 Y= 1.5538 Z= 0.0381 Tot= 1.9723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0665 YY= -108.1665 ZZ= -126.3071 XY= -0.1606 XZ= -0.2422 YZ= -0.0050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.4468 YY= -2.6532 ZZ= -20.7937 XY= -0.1606 XZ= -0.2422 YZ= -0.0050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.9851 YYY= 0.1307 ZZZ= 0.6703 XYY= -0.7389 XXY= -14.2357 XXZ= 1.5759 XZZ= -0.3972 YZZ= -3.9591 YYZ= -0.3729 XYZ= 0.4368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14009.3538 YYYY= -970.3703 ZZZZ= -161.1441 XXXY= 62.0109 XXXZ= -7.3396 YYYX= -18.1933 YYYZ= 2.3404 ZZZX= -5.1213 ZZZY= -1.1215 XXYY= -2648.9256 XXZZ= -2891.5746 YYZZ= -217.4483 XXYZ= -4.2375 YYXZ= 2.1546 ZZXY= 23.4242 N-N= 1.271009329422D+03 E-N=-4.424560571018D+03 KE= 8.067890805372D+02 Exact polarizability: 531.803 0.137 223.963 -0.578 -0.106 126.652 Approx polarizability: 653.049 -9.249 396.155 -0.802 -0.062 206.727 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 --- -5.2206 -1.6613 -0.9411 0.0003 0.0008 0.0010 Low frequencies --- 10.3311 18.0680 20.7817 Diagonal vibrational polarizability: 50.7474828 15.0250549 361.8161366 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 -- 10.3276 18.0624 20.7811 Red. masses -- 5.0827 1.2081 1.2626 Frc consts -- 0.0003 0.0002 0.0003 IR Inten -- 1.2322 0.0062 0.0811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.21 0.00 -0.00 -0.02 -0.00 0.01 0.03 2 6 0.00 0.00 -0.12 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.17 -0.00 0.00 0.04 0.00 -0.00 -0.03 4 6 0.00 0.00 -0.09 0.00 0.00 0.05 -0.00 -0.00 -0.03 5 6 0.00 -0.00 0.03 -0.00 0.00 0.01 0.00 -0.00 -0.01 6 6 0.00 -0.00 0.08 -0.00 0.00 -0.03 0.00 -0.00 0.01 7 6 0.00 -0.00 0.01 0.00 0.00 -0.04 -0.00 -0.00 0.02 8 1 0.00 -0.00 0.05 0.00 0.00 -0.08 -0.00 -0.00 0.04 9 1 0.00 -0.00 0.19 -0.00 0.00 -0.06 0.00 -0.00 0.03 10 6 -0.00 -0.00 0.10 -0.00 0.00 0.02 0.00 -0.00 -0.02 11 6 -0.00 -0.00 0.15 -0.00 0.00 0.01 0.00 -0.00 -0.01 12 6 0.00 -0.00 0.18 -0.00 0.00 -0.02 0.00 -0.00 0.00 13 6 0.00 -0.00 0.11 -0.00 0.00 -0.01 0.00 -0.00 0.01 14 6 0.00 -0.00 0.11 -0.00 0.00 -0.01 0.00 -0.00 -0.00 15 6 0.00 -0.00 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.06 -0.00 -0.00 0.04 0.00 0.00 -0.06 17 6 0.00 0.00 -0.01 -0.00 -0.00 0.06 0.00 0.00 -0.06 18 6 0.00 0.00 -0.11 -0.00 -0.00 0.02 0.00 0.00 0.00 19 6 0.00 0.00 -0.14 0.00 -0.00 -0.02 0.00 0.00 0.08 20 6 0.00 0.00 -0.06 0.00 -0.00 -0.04 0.00 0.00 0.08 21 1 0.00 0.00 -0.09 0.00 0.00 -0.07 -0.00 -0.00 0.14 22 1 0.00 0.00 -0.21 0.00 -0.00 -0.05 -0.00 0.00 0.14 23 6 0.00 0.00 -0.20 -0.00 -0.00 -0.01 0.00 0.00 -0.03 24 1 0.05 0.11 -0.29 0.00 0.47 -0.30 0.01 0.24 -0.17 25 1 0.00 0.00 -0.10 -0.00 -0.00 0.50 0.00 0.00 0.23 26 1 -0.05 -0.11 -0.29 -0.00 -0.47 -0.30 -0.01 -0.23 -0.17 27 1 0.00 0.00 0.01 -0.00 -0.00 0.10 0.00 0.00 -0.11 28 1 0.00 -0.00 0.14 -0.00 -0.00 0.08 0.00 0.00 -0.11 29 1 0.00 -0.00 0.18 -0.00 0.00 -0.01 0.00 -0.00 -0.02 30 1 0.00 -0.00 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.03 31 8 0.00 -0.00 0.26 -0.00 0.00 -0.04 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.17 -0.00 0.00 0.02 -0.00 -0.00 -0.01 33 1 -0.00 -0.00 0.08 -0.00 0.00 0.05 -0.00 -0.00 -0.03 34 1 0.00 0.00 -0.13 0.00 0.00 0.08 -0.00 -0.00 -0.05 35 1 0.00 0.00 -0.27 -0.00 0.00 0.07 0.00 -0.00 -0.05 36 1 -0.09 0.03 -0.22 0.07 -0.13 -0.04 -0.24 0.43 0.12 37 1 0.03 -0.01 -0.30 -0.02 0.04 0.11 0.07 -0.13 -0.40 38 1 0.05 -0.02 -0.18 -0.04 0.08 -0.13 0.14 -0.25 0.41 4 5 6 A A A Frequencies -- 22.9276 41.4161 42.8872 Red. masses -- 1.7215 4.7854 4.3027 Frc consts -- 0.0005 0.0048 0.0047 IR Inten -- 0.3943 0.3431 0.8056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.10 0.17 -0.01 0.01 -0.02 -0.08 2 6 -0.00 0.00 0.02 -0.06 0.11 0.00 0.01 -0.01 -0.00 3 6 -0.00 0.00 -0.06 0.01 0.11 -0.01 -0.00 -0.01 -0.15 4 6 0.00 0.00 -0.08 0.04 0.05 -0.01 -0.00 -0.00 -0.09 5 6 -0.00 0.00 -0.03 0.01 -0.02 0.01 -0.00 0.00 0.10 6 6 -0.00 0.00 0.05 -0.06 -0.02 0.03 0.00 0.00 0.25 7 6 0.00 0.00 0.07 -0.09 0.04 0.02 0.01 -0.00 0.20 8 1 0.00 0.00 0.14 -0.15 0.04 0.03 0.01 -0.01 0.33 9 1 -0.00 0.00 0.09 -0.08 -0.06 0.04 0.01 0.00 0.37 10 6 -0.00 0.00 -0.05 0.05 -0.07 0.01 -0.00 0.01 0.14 11 6 -0.00 0.00 -0.03 0.04 -0.13 0.01 -0.00 0.01 0.11 12 6 -0.00 0.00 0.01 0.00 -0.16 -0.01 -0.00 0.01 -0.04 13 6 -0.00 0.00 0.02 0.01 -0.18 -0.01 -0.00 0.02 -0.06 14 6 -0.00 0.00 0.01 0.03 -0.15 -0.01 -0.00 0.01 -0.15 15 6 -0.00 -0.00 0.02 0.03 -0.07 -0.01 -0.00 0.01 -0.11 16 6 -0.00 -0.00 -0.08 0.11 -0.02 -0.01 -0.01 0.00 -0.06 17 6 -0.00 -0.00 -0.09 0.10 0.08 0.00 -0.01 -0.01 0.03 18 6 -0.00 -0.00 -0.00 0.02 0.12 0.01 -0.00 -0.01 0.05 19 6 -0.00 -0.00 0.10 -0.06 0.07 -0.00 0.01 -0.01 -0.02 20 6 -0.00 -0.00 0.11 -0.05 -0.03 -0.01 0.01 0.00 -0.11 21 1 0.00 -0.00 0.20 -0.11 -0.06 -0.02 0.01 0.01 -0.16 22 1 0.00 -0.00 0.18 -0.12 0.10 -0.00 0.01 -0.01 -0.02 23 6 -0.00 -0.00 -0.04 0.02 0.23 0.02 -0.00 -0.02 0.16 24 1 0.02 0.13 -0.13 -0.03 0.26 0.01 -0.06 0.06 0.13 25 1 -0.00 -0.00 0.10 0.09 0.26 0.03 -0.01 -0.02 0.28 26 1 -0.02 -0.14 -0.13 -0.02 0.25 0.01 0.07 -0.11 0.13 27 1 -0.00 -0.00 -0.17 0.17 0.11 0.01 -0.02 -0.01 0.08 28 1 -0.00 0.00 -0.15 0.17 -0.05 -0.01 -0.02 0.01 -0.07 29 1 -0.00 0.00 0.00 0.07 -0.17 -0.02 -0.01 0.02 -0.22 30 1 -0.00 0.00 0.02 -0.00 -0.17 0.00 0.00 0.02 0.04 31 8 -0.00 0.00 0.04 -0.02 -0.15 -0.02 0.00 0.01 -0.16 32 1 0.00 0.00 -0.06 0.08 -0.16 0.02 -0.01 0.01 0.18 33 1 0.00 0.00 -0.10 0.10 -0.06 0.02 -0.01 0.00 0.20 34 1 0.00 0.00 -0.13 0.10 0.05 -0.02 -0.01 -0.00 -0.19 35 1 -0.00 0.00 -0.09 0.03 0.15 -0.03 -0.00 -0.01 -0.31 36 1 0.26 -0.41 -0.06 -0.11 0.15 -0.02 -0.03 -0.04 -0.10 37 1 -0.08 0.12 0.46 -0.08 0.23 0.02 0.02 -0.01 -0.10 38 1 -0.15 0.24 -0.34 -0.16 0.19 -0.04 0.04 0.00 -0.10 7 8 9 A A A Frequencies -- 69.5312 96.0140 108.5653 Red. masses -- 5.6713 3.4910 5.0009 Frc consts -- 0.0162 0.0190 0.0347 IR Inten -- 1.2168 1.4999 0.7455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 -0.00 0.21 0.20 -0.10 -0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.15 -0.02 -0.00 3 6 0.00 0.00 0.05 0.00 0.00 -0.08 0.07 -0.01 -0.00 4 6 0.00 0.00 0.04 0.00 0.00 -0.14 0.04 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.06 0.11 0.00 6 6 0.00 0.00 -0.06 0.00 0.00 -0.13 0.13 0.11 0.00 7 6 0.00 0.00 -0.07 0.00 0.00 -0.07 0.18 0.05 0.00 8 1 0.00 0.00 -0.11 0.00 0.00 -0.04 0.23 0.05 0.00 9 1 0.00 0.00 -0.07 0.00 0.00 -0.15 0.15 0.16 0.01 10 6 0.00 0.00 -0.04 0.00 0.00 0.01 0.05 0.11 0.00 11 6 0.00 0.00 -0.02 0.00 0.00 0.16 0.04 0.05 -0.00 12 6 -0.00 -0.00 0.11 -0.00 -0.00 0.11 -0.03 0.00 -0.00 13 6 -0.00 -0.00 -0.07 -0.00 -0.00 0.25 -0.03 -0.09 -0.01 14 6 -0.00 -0.00 -0.15 -0.00 -0.00 -0.03 -0.08 -0.13 0.00 15 6 -0.00 -0.00 -0.20 -0.00 -0.00 -0.04 -0.09 -0.13 0.00 16 6 0.00 -0.00 -0.20 -0.00 -0.00 -0.03 -0.04 -0.09 0.00 17 6 0.00 0.00 -0.07 -0.00 -0.00 -0.00 -0.04 -0.01 0.00 18 6 -0.00 0.00 0.06 -0.00 0.00 -0.00 -0.11 0.03 0.00 19 6 -0.00 0.00 -0.01 -0.00 0.00 -0.05 -0.17 -0.01 0.00 20 6 -0.00 -0.00 -0.14 -0.00 -0.00 -0.07 -0.16 -0.09 0.00 21 1 -0.00 -0.00 -0.15 -0.00 -0.00 -0.12 -0.21 -0.12 0.00 22 1 -0.00 0.00 0.07 -0.00 0.00 -0.08 -0.22 0.02 0.00 23 6 -0.00 0.00 0.27 -0.00 0.00 0.04 -0.12 0.13 -0.00 24 1 -0.14 0.14 0.25 -0.03 0.02 0.04 -0.15 0.16 -0.00 25 1 -0.00 0.00 0.50 -0.00 0.00 0.08 -0.04 0.17 -0.00 26 1 0.14 -0.14 0.25 0.03 -0.02 0.04 -0.16 0.16 -0.00 27 1 0.00 0.00 -0.04 0.00 0.00 0.02 0.02 0.03 -0.00 28 1 0.00 -0.00 -0.26 0.00 -0.00 -0.03 0.01 -0.11 0.00 29 1 -0.00 -0.00 -0.11 -0.00 -0.00 -0.27 -0.11 -0.12 0.01 30 1 0.00 -0.00 -0.12 -0.00 -0.00 0.52 0.03 -0.11 -0.02 31 8 -0.00 -0.00 0.37 -0.00 -0.00 -0.07 -0.07 0.01 -0.00 32 1 0.00 0.00 -0.11 0.00 -0.00 0.30 0.10 0.02 -0.00 33 1 0.00 0.00 -0.11 0.00 0.00 0.05 0.07 0.12 0.00 34 1 0.00 0.00 0.07 -0.00 0.00 -0.16 -0.02 0.05 0.00 35 1 0.00 0.00 0.10 -0.00 -0.00 -0.05 0.05 -0.07 -0.00 36 1 0.00 0.00 0.00 0.16 0.02 0.25 0.21 -0.10 0.00 37 1 -0.00 -0.00 0.00 -0.05 -0.01 0.32 0.16 -0.17 -0.03 38 1 -0.00 -0.00 0.00 -0.09 -0.02 0.22 0.28 -0.11 0.02 10 11 12 A A A Frequencies -- 140.5417 185.8163 189.4216 Red. masses -- 3.0792 5.0582 3.1307 Frc consts -- 0.0358 0.1029 0.0662 IR Inten -- 0.5040 0.0777 1.3215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.15 0.09 -0.18 -0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 0.04 -0.02 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.10 -0.14 0.01 0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.08 -0.18 0.12 -0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 0.02 -0.14 0.19 0.00 -0.00 0.00 0.00 6 6 0.00 0.00 0.07 -0.04 0.20 0.00 -0.00 0.00 0.00 7 6 0.00 0.00 0.09 0.03 0.11 -0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.08 0.11 0.11 -0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.05 -0.00 0.27 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.16 -0.07 0.09 -0.00 -0.00 0.00 0.01 11 6 0.00 0.00 -0.15 -0.08 -0.10 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.04 -0.07 -0.13 -0.00 -0.00 -0.00 -0.01 13 6 0.00 -0.00 0.28 -0.05 -0.09 0.00 -0.00 -0.00 0.01 14 6 -0.00 -0.00 -0.00 0.04 -0.02 -0.00 -0.00 -0.00 0.28 15 6 -0.00 -0.00 -0.01 0.06 0.03 0.00 -0.00 -0.00 0.09 16 6 0.00 -0.00 -0.03 0.07 0.03 0.00 0.00 0.00 -0.05 17 6 0.00 -0.00 -0.01 0.07 0.01 0.00 0.00 0.00 -0.18 18 6 -0.00 0.00 -0.01 0.10 -0.00 0.00 0.00 0.00 -0.11 19 6 -0.00 -0.00 -0.05 0.10 0.00 0.00 0.00 0.00 -0.14 20 6 -0.00 -0.00 -0.04 0.09 0.02 0.00 0.00 0.00 -0.03 21 1 -0.00 -0.00 -0.09 0.11 0.03 -0.00 -0.00 -0.00 0.02 22 1 -0.00 0.00 -0.07 0.11 -0.00 -0.00 0.00 0.00 -0.15 23 6 -0.00 0.00 0.03 0.11 -0.05 -0.00 -0.00 -0.00 0.18 24 1 -0.03 0.02 0.03 0.12 -0.06 0.00 -0.21 0.10 0.21 25 1 0.00 0.00 0.06 0.07 -0.06 -0.00 -0.00 -0.00 0.40 26 1 0.03 -0.01 0.03 0.12 -0.06 -0.00 0.21 -0.10 0.21 27 1 0.00 0.00 -0.00 0.05 -0.00 0.00 0.00 0.00 -0.22 28 1 0.00 -0.00 -0.03 0.07 0.03 0.00 0.00 0.00 -0.03 29 1 -0.00 -0.00 -0.28 0.11 -0.05 -0.00 -0.00 -0.00 0.55 30 1 0.00 -0.00 0.58 -0.10 -0.07 0.00 0.00 0.00 -0.27 31 8 -0.00 0.00 -0.05 -0.03 -0.15 -0.00 0.00 0.00 -0.08 32 1 0.00 0.00 -0.28 0.00 -0.15 -0.00 -0.00 -0.00 0.01 33 1 0.00 0.00 -0.32 0.06 0.13 -0.00 0.00 0.00 0.02 34 1 -0.00 -0.00 0.08 -0.27 0.11 -0.00 -0.00 0.00 -0.00 35 1 0.00 -0.00 0.11 -0.18 -0.07 0.00 -0.00 -0.00 -0.01 36 1 -0.15 -0.04 -0.20 0.14 -0.20 0.00 0.00 0.00 0.00 37 1 0.05 0.01 -0.25 -0.00 -0.33 -0.03 -0.00 -0.00 0.00 38 1 0.09 0.02 -0.17 0.26 -0.18 0.02 -0.00 -0.00 0.00 13 14 15 A A A Frequencies -- 205.0530 267.1304 276.6826 Red. masses -- 5.8051 3.7388 7.3633 Frc consts -- 0.1438 0.1572 0.3321 IR Inten -- 0.6356 0.0023 3.9273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 0.00 0.01 0.00 0.13 -0.01 -0.06 0.00 2 6 -0.09 -0.05 0.00 -0.00 0.00 -0.19 -0.06 0.02 -0.00 3 6 -0.09 -0.05 0.00 -0.00 0.00 -0.17 -0.09 0.03 -0.00 4 6 -0.10 -0.03 -0.00 -0.00 -0.00 0.09 -0.09 0.05 0.00 5 6 -0.07 0.01 -0.00 -0.00 -0.00 0.24 -0.08 0.05 0.00 6 6 -0.08 0.00 -0.00 -0.00 -0.00 0.10 -0.05 0.06 0.00 7 6 -0.08 -0.01 0.00 -0.00 -0.00 -0.15 -0.04 0.05 -0.00 8 1 -0.05 -0.01 0.00 -0.00 -0.00 -0.22 -0.03 0.05 -0.00 9 1 -0.09 0.00 -0.00 -0.00 -0.00 0.14 -0.02 0.09 0.00 10 6 -0.06 0.05 0.00 -0.00 -0.00 0.10 -0.01 -0.04 0.00 11 6 -0.02 0.18 0.00 -0.00 0.00 -0.21 -0.00 -0.10 -0.00 12 6 0.02 0.19 0.00 -0.00 0.00 -0.06 0.19 0.01 -0.00 13 6 0.09 0.01 -0.00 -0.00 -0.00 0.09 0.14 0.20 0.00 14 6 0.02 -0.08 -0.00 -0.00 -0.00 -0.01 0.02 0.10 0.00 15 6 0.06 -0.18 -0.00 0.00 -0.00 0.02 -0.01 -0.08 0.00 16 6 0.15 -0.14 -0.00 0.00 -0.00 0.00 -0.05 -0.10 -0.00 17 6 0.17 -0.06 0.00 0.00 -0.00 -0.01 -0.05 -0.09 -0.00 18 6 0.11 -0.02 0.00 0.00 -0.00 -0.01 -0.09 -0.06 -0.00 19 6 0.03 -0.08 0.00 0.00 -0.00 -0.02 -0.08 -0.06 -0.00 20 6 0.03 -0.16 -0.00 0.00 -0.00 0.00 -0.05 -0.07 -0.00 21 1 -0.00 -0.19 0.00 0.00 -0.00 -0.01 -0.08 -0.09 -0.00 22 1 -0.04 -0.04 0.00 0.00 -0.00 -0.04 -0.07 -0.07 -0.00 23 6 0.11 0.17 0.00 0.00 0.00 0.01 -0.12 0.16 0.00 24 1 0.03 0.22 -0.00 -0.02 0.01 0.01 -0.22 0.23 -0.00 25 1 0.25 0.23 0.00 0.00 0.00 0.02 0.08 0.24 0.00 26 1 0.03 0.22 0.00 0.02 -0.00 0.01 -0.22 0.23 0.00 27 1 0.21 -0.03 0.00 0.00 -0.00 -0.01 -0.02 -0.08 -0.00 28 1 0.22 -0.18 0.00 0.00 -0.00 -0.00 -0.07 -0.09 -0.00 29 1 -0.05 -0.05 0.00 -0.00 -0.00 -0.15 -0.14 0.17 -0.00 30 1 0.19 -0.02 -0.00 -0.00 -0.00 0.23 0.13 0.20 0.00 31 8 -0.09 0.24 0.00 -0.00 0.00 0.02 0.47 -0.09 0.00 32 1 -0.09 0.23 0.01 -0.00 0.00 -0.44 -0.04 -0.08 -0.01 33 1 -0.13 0.03 0.00 -0.00 -0.00 0.07 0.07 -0.02 0.00 34 1 -0.13 -0.03 -0.00 0.00 -0.00 0.14 -0.11 0.05 0.00 35 1 -0.09 -0.04 0.00 -0.00 0.00 -0.26 -0.10 0.01 -0.00 36 1 -0.08 -0.09 -0.00 0.28 0.12 0.23 0.01 -0.07 0.00 37 1 -0.10 -0.10 -0.00 -0.09 -0.03 0.30 -0.06 -0.13 -0.00 38 1 -0.06 -0.08 0.00 -0.16 -0.07 0.22 0.05 -0.06 0.01 16 17 18 A A A Frequencies -- 342.5610 347.5745 357.1513 Red. masses -- 3.0422 3.2027 2.8042 Frc consts -- 0.2103 0.2280 0.2107 IR Inten -- 1.0736 0.2353 0.4269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.00 0.00 -0.00 0.01 -0.11 0.13 0.00 2 6 0.09 -0.06 0.00 -0.00 0.00 -0.03 0.05 -0.12 0.00 3 6 0.04 -0.07 -0.00 -0.00 0.00 -0.01 -0.00 -0.13 -0.01 4 6 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.09 -0.01 0.01 5 6 -0.02 0.02 -0.00 0.00 -0.00 0.02 -0.04 0.08 0.00 6 6 0.06 0.02 -0.00 -0.00 -0.00 0.03 0.03 0.08 -0.01 7 6 0.10 -0.05 0.00 -0.00 0.00 -0.02 0.10 -0.06 0.01 8 1 0.14 -0.05 0.01 -0.00 0.00 -0.03 0.21 -0.06 0.02 9 1 0.09 0.08 -0.01 -0.00 -0.00 0.04 0.08 0.16 -0.02 10 6 -0.06 0.03 -0.00 -0.00 -0.00 -0.04 -0.03 0.07 0.00 11 6 -0.07 -0.03 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 12 6 -0.09 -0.04 0.00 -0.00 0.00 0.05 0.02 0.01 -0.00 13 6 -0.09 0.04 0.00 -0.00 0.00 0.05 0.03 -0.01 0.00 14 6 -0.02 0.09 0.00 -0.00 -0.00 0.20 -0.00 -0.05 0.00 15 6 -0.00 0.04 -0.00 0.00 0.00 -0.15 -0.00 -0.05 -0.00 16 6 -0.03 0.00 -0.00 -0.00 0.00 -0.13 0.04 -0.02 -0.00 17 6 -0.01 -0.10 0.00 -0.00 -0.00 0.04 0.03 0.07 0.00 18 6 0.04 -0.12 0.00 -0.00 -0.00 0.21 -0.00 0.09 0.00 19 6 0.07 -0.11 0.00 0.00 -0.00 0.14 -0.04 0.07 0.00 20 6 0.07 -0.01 -0.00 0.00 0.00 -0.20 -0.05 -0.03 -0.00 21 1 0.14 0.03 -0.00 0.00 0.00 -0.33 -0.10 -0.06 -0.01 22 1 0.13 -0.15 0.00 0.00 -0.00 0.20 -0.11 0.10 0.00 23 6 0.03 0.18 -0.00 0.00 0.00 -0.07 0.01 -0.11 -0.00 24 1 -0.12 0.29 -0.00 0.24 -0.04 -0.15 0.12 -0.19 -0.00 25 1 0.32 0.31 -0.00 0.00 0.00 -0.25 -0.19 -0.20 -0.00 26 1 -0.12 0.29 0.00 -0.24 0.04 -0.15 0.11 -0.19 -0.00 27 1 -0.08 -0.15 -0.00 -0.00 -0.00 0.01 0.09 0.11 -0.00 28 1 -0.09 0.03 -0.00 -0.00 0.00 -0.17 0.10 -0.05 -0.00 29 1 -0.01 0.09 0.00 -0.00 -0.00 0.55 -0.03 -0.04 0.01 30 1 -0.15 0.06 -0.00 0.00 0.00 -0.27 0.07 -0.02 -0.00 31 8 -0.04 -0.06 -0.00 -0.00 0.00 -0.06 0.09 -0.01 0.00 32 1 -0.04 -0.05 0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.00 33 1 -0.04 0.04 0.00 -0.00 -0.00 -0.11 0.00 0.08 0.01 34 1 -0.05 -0.01 0.01 0.00 0.00 0.03 -0.19 -0.01 0.01 35 1 0.01 -0.13 -0.01 0.00 0.00 -0.01 -0.05 -0.22 -0.02 36 1 -0.09 0.18 -0.00 0.04 0.02 0.03 -0.21 0.19 -0.00 37 1 0.10 0.33 0.02 -0.01 -0.01 0.03 0.06 0.40 0.03 38 1 -0.23 0.13 -0.02 -0.02 -0.01 0.03 -0.40 0.13 -0.02 19 20 21 A A A Frequencies -- 395.2251 416.5090 417.9822 Red. masses -- 3.1409 2.8418 4.4629 Frc consts -- 0.2891 0.2905 0.4594 IR Inten -- 0.8274 0.0236 25.6893 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 -0.00 -0.17 -0.07 0.01 2 6 0.01 -0.00 -0.13 0.00 0.00 0.00 -0.09 -0.11 -0.00 3 6 0.00 -0.00 0.11 0.00 0.00 0.02 -0.02 -0.10 0.01 4 6 -0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.03 -0.02 -0.02 5 6 -0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.05 0.10 0.01 6 6 0.00 -0.00 0.22 0.00 -0.00 0.02 -0.04 0.09 0.02 7 6 0.01 -0.00 -0.16 0.00 -0.00 -0.02 -0.02 0.01 -0.02 8 1 0.00 -0.00 -0.27 0.00 -0.00 -0.04 0.11 0.01 -0.05 9 1 0.01 0.00 0.43 0.00 -0.00 0.04 -0.06 0.06 0.04 10 6 -0.01 -0.00 -0.19 -0.00 -0.00 0.00 0.16 0.07 -0.00 11 6 -0.01 -0.00 0.16 -0.00 -0.00 0.00 0.18 0.05 0.00 12 6 -0.00 0.00 0.10 -0.00 0.00 -0.01 0.10 -0.02 0.00 13 6 -0.00 0.01 -0.07 -0.00 0.00 -0.01 0.09 -0.14 -0.00 14 6 -0.00 0.00 -0.04 -0.00 0.00 -0.04 0.12 -0.09 -0.00 15 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 0.06 0.12 -0.00 16 6 0.00 -0.00 0.02 0.00 -0.00 0.23 -0.06 0.06 0.00 17 6 0.00 0.00 0.01 0.00 0.00 -0.21 -0.08 -0.08 -0.00 18 6 0.00 0.01 -0.04 0.00 0.00 -0.04 -0.09 -0.09 -0.00 19 6 -0.00 0.00 -0.02 -0.00 -0.00 0.19 0.03 -0.01 0.00 20 6 -0.00 -0.01 0.04 -0.00 -0.00 -0.17 0.04 0.13 0.00 21 1 -0.01 -0.01 0.11 -0.00 -0.00 -0.43 0.09 0.16 0.00 22 1 -0.01 0.01 -0.01 -0.00 0.00 0.40 0.17 -0.09 0.00 23 6 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.13 0.05 0.00 24 1 -0.03 -0.01 0.02 -0.05 0.00 0.03 -0.22 0.12 -0.00 25 1 -0.01 -0.01 0.04 -0.00 -0.00 0.05 0.03 0.12 0.00 26 1 0.06 -0.01 0.02 0.06 -0.01 0.03 -0.21 0.12 0.00 27 1 0.01 0.01 0.05 0.00 0.00 -0.45 -0.13 -0.11 -0.00 28 1 0.01 -0.01 0.03 0.00 -0.00 0.50 -0.20 0.14 0.00 29 1 -0.01 0.00 0.02 -0.00 0.00 -0.10 0.25 -0.14 0.00 30 1 -0.00 0.01 -0.12 -0.00 0.00 0.10 0.14 -0.15 -0.00 31 8 0.00 -0.00 -0.05 0.00 -0.00 0.01 -0.05 0.03 -0.00 32 1 -0.01 -0.00 0.06 -0.00 -0.00 0.00 0.21 0.03 -0.01 33 1 -0.01 -0.00 -0.59 -0.00 -0.00 0.01 0.19 0.08 -0.03 34 1 -0.00 0.00 -0.09 0.00 0.00 -0.05 -0.15 -0.02 -0.04 35 1 -0.00 -0.01 0.29 0.00 -0.00 0.04 -0.01 -0.08 0.03 36 1 0.15 0.09 0.08 -0.00 -0.00 -0.00 -0.19 -0.05 0.00 37 1 -0.04 -0.00 0.11 0.00 0.00 -0.00 -0.12 -0.00 0.01 38 1 -0.09 -0.04 0.08 0.00 0.00 -0.00 -0.24 -0.07 -0.00 22 23 24 A A A Frequencies -- 429.5460 499.1063 501.7528 Red. masses -- 3.0233 3.7692 2.7898 Frc consts -- 0.3287 0.5532 0.4138 IR Inten -- 1.6722 1.1757 0.3308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.14 0.10 -0.01 -0.08 -0.05 0.00 2 6 -0.01 0.00 -0.12 0.10 0.04 -0.11 -0.06 -0.03 -0.14 3 6 -0.00 0.00 -0.17 -0.05 0.03 0.05 0.03 -0.02 0.05 4 6 -0.00 -0.00 0.25 -0.09 0.04 0.01 0.05 -0.03 0.03 5 6 0.00 0.00 -0.02 -0.12 -0.05 -0.12 0.07 0.03 -0.14 6 6 -0.00 0.00 -0.10 -0.01 -0.04 0.04 0.00 0.02 0.05 7 6 -0.00 0.00 0.15 0.04 -0.05 0.03 -0.02 0.03 0.03 8 1 -0.00 -0.00 0.40 -0.03 -0.05 0.19 0.02 0.02 0.23 9 1 -0.01 -0.00 -0.22 0.05 0.06 0.20 -0.03 -0.04 0.24 10 6 0.01 -0.00 -0.15 -0.10 -0.12 0.02 0.06 0.07 0.01 11 6 0.01 0.00 0.11 -0.07 -0.02 -0.01 0.04 0.01 -0.01 12 6 0.01 0.00 0.07 0.04 0.05 -0.06 -0.02 -0.03 -0.08 13 6 0.01 -0.01 -0.04 0.09 -0.09 -0.01 -0.05 0.05 -0.02 14 6 0.01 -0.01 -0.03 0.10 -0.09 -0.00 -0.06 0.05 -0.01 15 6 0.00 0.01 -0.01 0.08 0.03 0.10 -0.05 -0.02 0.16 16 6 -0.00 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 -0.03 17 6 -0.00 -0.00 -0.02 -0.00 -0.04 -0.03 0.00 0.02 -0.05 18 6 -0.01 -0.00 -0.04 -0.07 -0.02 0.09 0.04 0.01 0.14 19 6 0.00 0.00 0.02 0.01 0.03 -0.03 -0.01 -0.02 -0.05 20 6 0.00 0.01 0.00 0.03 0.07 -0.02 -0.01 -0.04 -0.02 21 1 0.00 0.01 0.03 0.01 0.06 -0.18 -0.00 -0.03 -0.27 22 1 0.01 -0.00 0.07 0.10 -0.01 -0.19 -0.05 0.01 -0.29 23 6 -0.01 0.00 0.00 -0.12 -0.00 0.00 0.07 0.00 0.00 24 1 -0.05 0.01 0.02 -0.05 0.01 -0.04 0.20 0.00 -0.06 25 1 -0.00 0.01 0.03 -0.09 0.01 -0.04 0.05 -0.00 -0.06 26 1 0.03 0.00 0.02 -0.22 0.00 -0.04 -0.06 -0.01 -0.06 27 1 -0.01 -0.00 -0.01 0.02 -0.03 -0.17 -0.01 0.01 -0.26 28 1 -0.01 0.01 0.09 -0.05 0.04 -0.16 0.03 -0.02 -0.24 29 1 0.01 -0.01 0.03 0.19 -0.12 -0.12 -0.10 0.06 -0.17 30 1 0.01 -0.01 -0.09 0.16 -0.11 0.12 -0.09 0.06 0.16 31 8 -0.00 0.00 -0.03 -0.02 0.07 0.03 0.01 -0.04 0.04 32 1 0.01 0.00 0.09 -0.18 0.04 0.16 0.10 -0.02 0.19 33 1 0.01 -0.00 -0.34 -0.10 -0.12 0.21 0.06 0.07 0.21 34 1 -0.00 -0.00 0.57 -0.03 0.05 0.16 0.01 -0.03 0.22 35 1 -0.00 0.00 -0.28 -0.11 -0.07 0.22 0.06 0.04 0.26 36 1 0.13 0.07 0.07 0.24 0.17 0.04 0.06 0.02 0.06 37 1 -0.04 -0.03 0.09 0.12 0.10 0.05 -0.13 -0.09 0.07 38 1 -0.08 -0.05 0.07 0.06 0.06 0.04 -0.14 -0.10 0.06 25 26 27 A A A Frequencies -- 517.3469 532.7361 583.1485 Red. masses -- 2.3952 5.3366 5.9393 Frc consts -- 0.3777 0.8924 1.1900 IR Inten -- 38.1682 23.4319 0.5417 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.06 -0.03 0.00 2 6 0.01 0.00 0.13 -0.00 -0.03 -0.00 -0.07 0.05 -0.00 3 6 -0.00 0.00 -0.06 0.03 -0.02 0.00 0.00 0.03 -0.00 4 6 -0.00 0.00 -0.00 0.01 0.02 0.00 0.10 -0.15 0.00 5 6 -0.01 -0.00 0.15 0.01 0.03 -0.00 0.10 -0.06 -0.00 6 6 0.00 -0.00 -0.04 -0.02 0.04 0.00 0.12 -0.08 0.00 7 6 0.00 -0.00 -0.04 0.01 -0.00 0.00 -0.01 0.09 -0.00 8 1 -0.00 0.00 -0.25 0.05 0.00 0.01 -0.09 0.08 0.00 9 1 0.00 0.01 -0.25 -0.02 0.04 0.01 0.05 -0.21 0.00 10 6 -0.01 -0.01 -0.06 0.06 -0.03 0.00 -0.18 0.30 0.00 11 6 -0.01 -0.00 0.08 0.04 -0.09 -0.00 -0.20 0.17 0.00 12 6 0.00 0.00 0.04 -0.02 -0.08 -0.00 -0.13 -0.01 -0.00 13 6 0.00 -0.00 -0.07 0.01 0.17 0.00 -0.05 -0.10 -0.00 14 6 0.01 -0.00 -0.04 0.15 0.28 0.00 0.08 -0.04 0.00 15 6 0.01 0.00 0.17 0.18 -0.10 -0.00 0.12 0.00 -0.00 16 6 0.00 -0.00 -0.02 0.10 -0.20 -0.00 0.09 -0.05 -0.00 17 6 0.00 -0.00 -0.06 0.07 -0.04 0.00 0.07 -0.06 0.00 18 6 -0.00 -0.00 0.15 -0.12 0.06 -0.00 -0.08 -0.00 -0.00 19 6 0.00 0.00 -0.05 -0.00 0.11 0.00 0.04 0.06 0.00 20 6 0.00 0.00 -0.01 0.05 -0.05 -0.00 0.06 0.05 0.00 21 1 -0.00 0.00 -0.28 -0.14 -0.17 0.00 0.00 0.02 0.00 22 1 0.00 0.00 -0.33 0.01 0.10 0.00 0.13 0.01 0.00 23 6 -0.01 -0.00 0.00 -0.21 -0.03 -0.00 -0.17 -0.02 -0.00 24 1 0.13 0.01 -0.06 -0.16 -0.06 0.00 -0.17 -0.02 -0.00 25 1 -0.01 -0.00 -0.06 -0.29 -0.06 0.00 -0.18 -0.02 -0.00 26 1 -0.14 -0.01 -0.06 -0.16 -0.06 0.00 -0.17 -0.02 0.00 27 1 0.00 -0.00 -0.31 0.27 0.08 0.00 0.17 -0.00 0.00 28 1 -0.00 0.00 -0.25 0.09 -0.20 0.00 0.05 -0.03 0.00 29 1 0.01 -0.00 -0.15 0.03 0.32 0.00 0.20 -0.09 -0.00 30 1 0.01 -0.00 0.06 -0.28 0.26 0.00 -0.03 -0.11 0.00 31 8 -0.00 0.00 -0.01 -0.21 -0.02 0.00 0.15 -0.10 0.00 32 1 -0.01 0.00 -0.14 0.06 -0.10 0.00 -0.06 0.09 0.00 33 1 -0.01 -0.01 -0.36 0.12 -0.02 0.01 -0.33 0.26 0.00 34 1 0.00 0.00 -0.19 -0.03 0.02 0.01 0.17 -0.15 0.01 35 1 -0.00 -0.00 -0.31 0.02 -0.03 0.01 0.09 0.18 0.01 36 1 -0.12 -0.07 -0.05 -0.03 -0.01 0.00 -0.03 -0.05 0.00 37 1 0.05 0.03 -0.06 -0.01 0.00 0.00 -0.10 -0.09 -0.00 38 1 0.08 0.05 -0.06 -0.04 -0.02 0.00 0.01 -0.02 0.00 28 29 30 A A A Frequencies -- 657.9747 663.0430 690.8913 Red. masses -- 6.9052 6.9468 2.5598 Frc consts -- 1.7613 1.7994 0.7199 IR Inten -- 0.3341 3.1562 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.04 -0.04 -0.00 0.01 0.01 -0.02 2 6 0.01 -0.02 -0.00 0.05 -0.08 -0.00 -0.00 0.00 -0.12 3 6 0.07 -0.00 -0.00 0.34 -0.02 -0.00 -0.01 -0.00 0.09 4 6 0.03 0.06 0.00 0.14 0.30 0.00 -0.00 -0.00 -0.10 5 6 -0.00 0.02 -0.00 -0.06 0.09 0.00 0.00 -0.00 0.04 6 6 -0.05 0.01 0.00 -0.33 0.00 -0.00 -0.00 -0.00 -0.10 7 6 -0.02 -0.05 -0.00 -0.15 -0.32 -0.00 -0.00 -0.00 0.09 8 1 0.01 -0.04 0.00 -0.06 -0.32 -0.00 -0.01 -0.01 0.31 9 1 -0.05 0.03 0.00 -0.29 0.08 -0.00 -0.01 -0.01 -0.09 10 6 -0.00 -0.00 -0.00 -0.04 0.09 0.00 0.00 0.01 0.13 11 6 -0.01 -0.01 0.00 -0.06 0.08 0.00 0.01 0.01 -0.05 12 6 -0.01 -0.00 -0.00 -0.05 0.01 0.00 -0.00 -0.00 0.21 13 6 -0.01 0.06 0.00 -0.04 -0.04 -0.00 -0.00 0.00 -0.01 14 6 0.01 0.05 0.00 -0.01 -0.03 -0.00 0.00 0.00 -0.07 15 6 0.01 0.11 0.00 0.02 -0.02 -0.00 0.00 0.00 -0.03 16 6 0.28 0.20 0.00 -0.02 -0.04 0.00 0.00 -0.00 0.06 17 6 0.30 -0.20 -0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.05 18 6 -0.00 -0.11 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.07 19 6 -0.28 -0.21 -0.00 0.07 0.05 0.00 -0.00 -0.00 -0.05 20 6 -0.29 0.19 0.00 0.07 -0.02 0.00 -0.00 -0.00 0.05 21 1 -0.19 0.25 0.00 0.05 -0.03 0.00 -0.00 -0.00 0.08 22 1 -0.17 -0.26 -0.00 0.08 0.04 -0.00 -0.00 -0.00 -0.15 23 6 -0.01 -0.06 -0.00 -0.04 0.01 0.00 0.00 -0.00 0.01 24 1 0.03 -0.10 0.00 -0.05 0.01 -0.00 0.07 0.00 -0.02 25 1 -0.08 -0.09 -0.00 -0.03 0.01 -0.00 0.00 -0.00 -0.02 26 1 0.03 -0.10 -0.00 -0.05 0.01 0.00 -0.07 -0.01 -0.02 27 1 0.22 -0.25 -0.00 0.01 0.04 -0.00 0.00 -0.00 -0.17 28 1 0.18 0.25 0.00 -0.00 -0.05 -0.00 0.00 -0.00 0.06 29 1 -0.00 0.06 -0.00 0.03 -0.05 0.00 -0.00 0.00 0.13 30 1 -0.08 0.07 0.00 0.00 -0.05 -0.00 -0.00 0.00 -0.26 31 8 -0.01 -0.00 0.00 0.08 -0.03 0.00 0.00 -0.00 -0.07 32 1 -0.01 -0.01 0.00 -0.02 0.06 0.00 0.01 0.00 -0.64 33 1 0.01 0.00 0.00 -0.07 0.09 0.00 0.00 0.01 -0.22 34 1 0.01 0.06 0.00 0.03 0.29 0.00 -0.01 -0.00 -0.07 35 1 0.07 -0.01 0.00 0.29 -0.10 -0.00 -0.01 -0.00 0.31 36 1 -0.01 -0.02 0.00 0.07 -0.06 -0.00 0.13 0.08 0.04 37 1 -0.02 -0.03 -0.00 -0.01 -0.12 -0.01 -0.03 -0.02 0.04 38 1 0.00 -0.02 0.00 0.13 -0.04 0.01 -0.06 -0.04 0.04 31 32 33 A A A Frequencies -- 711.4979 722.7248 750.3110 Red. masses -- 4.4955 2.8442 2.6178 Frc consts -- 1.3408 0.8753 0.8683 IR Inten -- 3.7672 2.1389 0.9520 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.15 -0.01 0.02 0.01 0.02 -0.01 -0.01 -0.03 2 6 0.03 0.03 -0.00 0.00 0.00 0.09 -0.01 -0.00 -0.13 3 6 -0.17 -0.05 0.02 -0.01 -0.00 -0.07 0.01 -0.00 0.11 4 6 -0.13 -0.11 -0.01 -0.01 -0.01 0.07 0.01 0.00 -0.04 5 6 -0.01 -0.01 0.02 -0.00 -0.00 -0.09 0.00 0.00 0.17 6 6 -0.12 -0.10 -0.01 -0.01 -0.01 0.08 0.00 0.01 -0.07 7 6 -0.11 -0.11 0.02 -0.01 -0.01 -0.07 0.00 0.01 0.10 8 1 -0.26 -0.12 -0.03 -0.02 -0.01 -0.17 0.02 0.01 0.01 9 1 -0.16 -0.18 -0.07 -0.01 -0.01 0.16 0.00 0.01 -0.36 10 6 0.12 0.18 -0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.09 11 6 0.17 0.17 0.01 0.01 0.01 -0.05 -0.01 -0.01 0.06 12 6 -0.00 -0.07 -0.03 0.00 -0.01 0.04 -0.00 0.00 -0.17 13 6 -0.04 0.00 -0.00 -0.00 -0.00 0.06 0.00 0.00 0.02 14 6 0.02 0.06 0.01 0.00 0.01 -0.04 -0.00 -0.00 0.05 15 6 0.00 0.00 0.02 0.00 0.00 -0.17 -0.00 0.00 -0.09 16 6 -0.00 -0.01 -0.02 -0.00 -0.00 0.12 0.00 0.00 0.03 17 6 0.00 -0.01 0.02 -0.00 -0.00 -0.13 0.00 0.00 -0.06 18 6 0.00 0.00 -0.02 0.00 -0.00 0.17 -0.00 -0.00 0.08 19 6 -0.03 -0.01 0.02 -0.00 -0.00 -0.13 0.00 0.00 -0.06 20 6 -0.03 -0.01 -0.01 -0.00 -0.00 0.11 0.00 -0.00 0.03 21 1 -0.05 -0.02 -0.04 -0.00 -0.00 0.38 0.01 0.00 0.26 22 1 -0.04 -0.00 0.03 -0.00 0.00 -0.22 0.00 -0.00 0.01 23 6 0.03 0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 0.02 24 1 0.01 -0.01 0.01 0.22 0.01 -0.07 0.11 0.01 -0.04 25 1 0.01 -0.01 0.01 0.00 -0.00 -0.09 -0.00 0.00 -0.05 26 1 0.06 -0.00 0.01 -0.21 -0.01 -0.07 -0.12 -0.00 -0.04 27 1 0.00 -0.01 0.04 -0.00 -0.00 -0.24 0.00 0.00 0.03 28 1 -0.01 -0.01 -0.03 -0.00 -0.00 0.36 0.00 0.00 0.29 29 1 0.01 0.06 -0.03 0.00 0.00 0.13 -0.01 -0.00 -0.08 30 1 -0.13 0.03 0.05 -0.01 0.00 -0.25 0.01 -0.00 0.16 31 8 0.01 -0.09 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.05 32 1 0.32 0.08 0.04 0.02 0.01 0.26 -0.02 -0.01 0.37 33 1 0.05 0.16 -0.00 0.00 0.01 0.23 -0.00 -0.01 0.04 34 1 -0.19 -0.11 -0.09 -0.02 -0.01 0.17 0.01 0.00 -0.51 35 1 -0.22 -0.15 -0.04 -0.02 -0.01 -0.15 0.02 0.01 -0.07 36 1 0.27 0.17 0.00 -0.09 -0.06 -0.03 0.19 0.12 0.06 37 1 0.21 0.14 0.01 0.06 0.03 -0.04 -0.08 -0.04 0.09 38 1 0.23 0.13 0.01 0.08 0.06 -0.04 -0.13 -0.09 0.08 34 35 36 A A A Frequencies -- 758.6486 788.5928 814.6533 Red. masses -- 4.7575 1.4897 5.2792 Frc consts -- 1.6133 0.5458 2.0643 IR Inten -- 23.6707 7.8377 2.6586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.14 -0.09 0.01 2 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.03 0.05 0.02 -0.01 3 6 0.05 -0.00 0.00 0.00 -0.00 0.04 -0.10 0.15 0.00 4 6 0.04 -0.01 -0.00 0.00 -0.00 0.03 -0.07 0.21 -0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 -0.05 0.02 6 6 -0.01 -0.02 -0.00 -0.00 0.00 0.01 0.14 -0.10 -0.01 7 6 -0.01 -0.01 0.00 -0.00 0.00 0.03 0.11 -0.11 0.00 8 1 -0.02 -0.01 0.00 0.01 0.01 -0.14 0.02 -0.12 0.03 9 1 -0.02 -0.04 -0.01 -0.00 0.00 -0.15 0.26 0.10 -0.00 10 6 -0.11 0.12 -0.00 -0.00 -0.00 -0.06 0.07 -0.12 -0.01 11 6 -0.11 -0.03 0.00 -0.00 -0.01 -0.10 0.13 0.21 -0.00 12 6 0.05 -0.06 -0.00 0.00 0.00 0.11 -0.07 0.03 -0.00 13 6 0.17 -0.01 0.00 0.00 0.00 0.04 -0.18 -0.09 0.01 14 6 0.24 0.07 0.00 -0.00 -0.00 -0.07 0.01 0.06 -0.00 15 6 0.09 0.00 -0.00 -0.00 -0.00 0.03 0.06 0.01 -0.00 16 6 -0.15 -0.10 0.00 0.00 0.00 0.02 -0.03 -0.14 0.00 17 6 -0.15 -0.04 -0.00 0.00 0.00 0.04 0.01 -0.12 0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.03 0.00 -0.00 19 6 -0.15 0.02 -0.00 0.00 -0.00 0.04 -0.02 0.10 0.00 20 6 -0.15 0.05 0.00 0.00 -0.00 0.02 -0.05 0.10 0.00 21 1 -0.30 -0.04 0.00 0.00 0.00 -0.23 -0.18 0.02 -0.02 22 1 -0.22 0.06 0.00 0.00 -0.00 -0.16 0.03 0.08 -0.02 23 6 0.27 0.02 0.00 -0.00 -0.00 -0.01 0.11 0.01 -0.00 24 1 0.31 -0.00 0.00 -0.10 -0.00 0.03 0.12 -0.01 0.00 25 1 0.25 0.01 -0.00 -0.00 0.00 0.05 0.09 0.00 0.01 26 1 0.30 -0.00 -0.00 0.10 0.00 0.03 0.14 -0.01 0.00 27 1 -0.18 -0.07 0.00 -0.00 0.00 -0.20 0.09 -0.07 -0.03 28 1 -0.30 -0.03 0.01 0.00 0.00 -0.29 -0.13 -0.10 -0.03 29 1 0.30 0.05 -0.00 -0.00 -0.00 0.17 0.13 0.01 0.01 30 1 0.08 0.02 0.00 0.01 0.00 -0.35 -0.30 -0.06 -0.03 31 8 -0.07 -0.02 0.00 -0.00 0.00 -0.02 0.08 -0.04 0.00 32 1 -0.08 -0.04 0.00 -0.01 -0.01 0.47 0.08 0.23 0.06 33 1 -0.11 0.12 -0.00 0.00 -0.00 0.38 -0.05 -0.15 0.02 34 1 0.05 -0.02 -0.01 0.00 -0.00 -0.32 0.09 0.22 -0.02 35 1 0.08 0.04 0.00 0.01 0.00 -0.24 -0.18 0.02 0.03 36 1 0.01 -0.01 0.00 0.09 0.06 0.03 -0.17 -0.09 -0.00 37 1 -0.02 -0.03 -0.00 -0.03 -0.01 0.05 -0.12 -0.07 -0.00 38 1 0.02 -0.00 0.00 -0.05 -0.04 0.04 -0.19 -0.09 -0.01 37 38 39 A A A Frequencies -- 833.3495 837.0271 842.1651 Red. masses -- 1.6596 5.5672 1.2982 Frc consts -- 0.6790 2.2981 0.5425 IR Inten -- 13.7522 5.2771 1.5499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.11 -0.07 0.01 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.01 0.04 0.04 -0.01 -0.00 -0.00 0.00 3 6 0.01 -0.01 0.04 -0.09 0.15 0.00 0.00 -0.01 -0.03 4 6 0.00 -0.01 0.06 -0.04 0.16 0.00 0.00 -0.01 -0.04 5 6 0.00 0.00 -0.06 -0.04 -0.02 0.01 0.00 0.00 0.04 6 6 -0.01 0.01 0.02 0.15 -0.17 -0.00 -0.00 0.00 -0.00 7 6 -0.00 0.01 0.00 0.07 -0.18 -0.00 -0.00 0.00 0.01 8 1 0.01 0.01 -0.08 -0.10 -0.20 0.01 0.00 0.01 0.00 9 1 -0.01 0.01 0.01 0.22 -0.05 -0.01 -0.01 0.00 -0.04 10 6 0.00 -0.01 0.02 -0.03 0.16 -0.01 0.00 -0.00 -0.02 11 6 0.00 0.00 -0.04 0.00 0.01 -0.02 -0.00 -0.00 0.00 12 6 -0.01 0.01 0.10 0.06 -0.08 0.03 -0.00 0.00 -0.02 13 6 -0.01 -0.01 -0.05 0.16 0.05 -0.01 -0.00 -0.00 0.02 14 6 -0.01 -0.00 -0.01 0.09 0.03 -0.01 -0.00 -0.00 -0.02 15 6 0.00 -0.00 0.12 -0.04 -0.00 0.04 0.00 -0.00 0.02 16 6 -0.00 -0.02 -0.06 0.02 0.18 -0.01 -0.00 -0.00 0.07 17 6 0.00 -0.01 -0.04 -0.04 0.18 -0.01 0.00 -0.00 0.06 18 6 -0.00 -0.00 0.03 0.05 0.00 0.01 -0.00 -0.00 0.01 19 6 0.00 0.01 -0.06 -0.03 -0.18 -0.02 0.00 0.00 -0.07 20 6 -0.00 0.01 -0.09 0.03 -0.18 -0.03 -0.00 0.00 -0.08 21 1 -0.01 0.01 0.40 0.16 -0.11 0.14 -0.00 0.00 0.48 22 1 0.01 0.01 0.52 -0.17 -0.12 0.18 0.00 0.00 0.46 23 6 0.01 0.00 0.02 -0.11 -0.01 0.01 0.00 0.00 -0.00 24 1 0.15 0.01 -0.05 -0.09 0.01 -0.01 0.00 -0.00 0.00 25 1 0.01 0.00 -0.08 -0.12 -0.01 -0.02 0.00 0.00 0.01 26 1 -0.13 -0.01 -0.05 -0.17 0.00 -0.01 0.00 0.00 0.00 27 1 0.01 -0.01 0.37 -0.17 0.11 0.07 0.00 -0.00 -0.45 28 1 -0.01 -0.01 0.22 0.15 0.13 0.02 -0.00 -0.00 -0.47 29 1 -0.00 -0.00 -0.12 0.05 0.04 -0.03 -0.00 -0.00 0.02 30 1 -0.01 -0.01 0.05 0.15 0.06 -0.01 -0.00 -0.00 -0.06 31 8 0.01 0.00 -0.02 -0.08 -0.05 -0.01 0.00 0.00 0.01 32 1 -0.01 0.01 -0.01 0.11 -0.05 0.07 -0.00 -0.00 0.09 33 1 -0.00 -0.02 0.12 -0.01 0.17 0.06 0.00 -0.00 0.00 34 1 -0.00 -0.01 -0.28 0.12 0.17 -0.04 -0.00 -0.01 0.17 35 1 0.01 -0.00 -0.37 -0.15 0.06 -0.01 0.00 -0.00 0.24 36 1 0.07 0.05 0.02 -0.12 -0.08 -0.00 -0.03 -0.02 -0.01 37 1 -0.02 -0.00 0.04 -0.14 -0.11 -0.00 0.02 0.01 -0.02 38 1 -0.04 -0.03 0.03 -0.11 -0.07 0.00 0.03 0.02 -0.01 40 41 42 A A A Frequencies -- 847.6574 868.5198 877.9037 Red. masses -- 1.4632 1.3323 4.3013 Frc consts -- 0.6194 0.5921 1.9532 IR Inten -- 44.0325 22.0965 0.2384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.00 0.02 0.02 0.01 -0.00 2 6 -0.00 0.00 0.01 0.00 -0.00 0.02 -0.01 -0.03 0.00 3 6 0.00 -0.01 -0.07 0.00 -0.00 0.01 0.06 -0.05 -0.00 4 6 0.00 -0.01 -0.09 0.00 -0.01 0.01 0.02 -0.04 -0.00 5 6 0.00 0.00 0.09 0.00 -0.00 0.08 -0.02 -0.03 -0.00 6 6 -0.00 0.00 0.01 -0.01 0.00 -0.08 -0.06 0.11 0.00 7 6 -0.00 0.00 0.03 -0.00 0.01 -0.11 -0.01 0.12 0.00 8 1 0.00 0.01 -0.11 -0.00 -0.00 0.81 0.13 0.13 -0.02 9 1 -0.01 0.00 -0.18 -0.01 -0.01 0.45 -0.07 0.11 -0.01 10 6 0.00 -0.00 -0.05 0.00 -0.00 -0.04 -0.01 -0.18 0.00 11 6 -0.00 -0.00 -0.05 -0.00 0.00 -0.01 0.02 0.20 0.00 12 6 -0.00 0.00 0.05 0.00 -0.00 0.00 -0.05 0.01 -0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.09 -0.13 -0.00 14 6 -0.00 -0.00 -0.03 0.00 0.00 -0.02 0.19 0.12 0.00 15 6 0.00 -0.00 0.06 -0.00 -0.00 0.02 0.04 0.02 -0.00 16 6 -0.00 -0.00 -0.06 0.00 0.00 -0.01 -0.00 0.09 0.00 17 6 0.00 -0.00 -0.05 -0.00 0.00 -0.01 -0.06 0.14 0.00 18 6 -0.00 -0.00 0.01 0.00 0.00 0.00 0.03 0.02 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.17 -0.00 20 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.18 -0.00 21 1 -0.00 0.00 -0.05 0.00 -0.00 0.00 -0.00 -0.19 -0.00 22 1 0.00 0.00 0.04 -0.00 -0.00 0.03 -0.25 -0.09 -0.00 23 6 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.04 0.01 -0.00 24 1 0.06 0.01 -0.02 0.01 0.00 -0.00 -0.02 -0.01 0.00 25 1 0.00 0.00 -0.04 -0.00 0.00 -0.01 -0.10 -0.02 0.00 26 1 -0.06 -0.01 -0.02 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 27 1 0.00 -0.00 0.38 -0.00 -0.00 0.06 -0.15 0.09 -0.00 28 1 -0.00 -0.00 0.28 0.00 -0.00 0.03 0.06 0.07 -0.00 29 1 -0.00 -0.00 -0.02 0.00 -0.00 0.01 0.45 0.02 -0.00 30 1 -0.00 -0.00 -0.12 -0.00 0.00 -0.09 -0.27 -0.07 0.00 31 8 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.06 -0.04 0.00 32 1 -0.00 -0.00 0.37 -0.00 0.00 0.18 -0.13 0.29 -0.00 33 1 0.00 -0.00 0.15 -0.00 -0.00 0.06 -0.20 -0.23 -0.00 34 1 -0.01 -0.01 0.41 -0.00 -0.01 -0.17 -0.02 -0.04 0.01 35 1 0.00 -0.01 0.57 0.00 -0.00 -0.01 0.09 -0.02 0.01 36 1 -0.05 -0.04 -0.02 -0.13 -0.07 -0.04 0.01 0.03 0.00 37 1 0.02 0.00 -0.04 0.06 0.03 -0.06 0.06 0.06 0.01 38 1 0.05 0.03 -0.03 0.07 0.06 -0.06 -0.02 0.00 -0.00 43 44 45 A A A Frequencies -- 900.1960 962.9556 964.3582 Red. masses -- 2.0743 4.2807 1.3167 Frc consts -- 0.9904 2.3387 0.7214 IR Inten -- 16.4252 0.0791 0.3783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.02 -0.02 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.01 0.05 -0.01 -0.00 -0.00 0.00 0.02 4 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.02 5 6 -0.00 -0.00 0.02 -0.05 -0.06 -0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 -0.03 0.06 0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.01 0.01 0.09 0.00 0.00 0.00 -0.00 8 1 -0.00 -0.00 0.06 0.10 0.10 -0.01 0.00 0.00 0.01 9 1 -0.00 -0.00 0.00 -0.03 0.07 -0.01 -0.00 0.00 0.02 10 6 0.00 0.00 -0.03 -0.06 -0.10 0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 -0.08 0.03 0.28 0.00 0.00 0.00 -0.01 12 6 0.00 -0.00 0.15 0.02 -0.13 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.20 0.22 0.16 0.00 0.00 0.00 0.01 14 6 -0.00 -0.00 0.13 -0.07 -0.08 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.09 -0.05 -0.03 -0.00 -0.00 -0.00 0.04 16 6 0.00 -0.00 0.02 0.00 0.02 0.00 0.00 0.00 -0.10 17 6 0.00 -0.00 0.03 0.02 -0.02 -0.00 0.00 -0.00 0.08 18 6 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.03 0.06 -0.00 0.00 0.00 0.06 20 6 0.00 0.00 0.02 -0.00 0.07 0.00 0.00 0.00 -0.07 21 1 0.00 0.00 0.03 0.04 0.10 -0.00 -0.00 -0.00 0.40 22 1 0.00 0.00 -0.09 0.10 0.03 0.00 0.00 0.00 -0.36 23 6 0.00 -0.00 -0.01 0.00 -0.03 0.00 0.00 -0.00 -0.02 24 1 -0.05 -0.01 0.02 -0.07 0.05 -0.01 -0.12 -0.02 0.04 25 1 0.00 0.00 0.03 0.14 0.04 -0.00 0.00 0.00 0.07 26 1 0.05 0.01 0.02 -0.07 0.05 0.01 0.12 0.02 0.04 27 1 0.00 0.00 -0.26 0.00 -0.02 0.00 0.00 0.00 -0.48 28 1 0.00 -0.00 -0.03 0.02 0.00 -0.00 -0.00 -0.00 0.56 29 1 -0.00 0.00 -0.18 -0.41 0.05 0.00 -0.00 0.00 -0.19 30 1 -0.00 -0.00 0.83 0.33 0.13 0.00 0.00 0.00 -0.17 31 8 -0.00 -0.00 -0.02 -0.09 -0.20 -0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.23 -0.07 0.34 -0.00 -0.00 0.00 0.04 33 1 -0.00 -0.00 0.21 -0.38 -0.18 0.00 -0.00 -0.00 -0.04 34 1 -0.00 -0.00 -0.01 0.05 0.01 -0.02 0.00 0.00 0.13 35 1 -0.00 -0.00 0.09 0.05 -0.00 0.02 0.00 0.00 -0.12 36 1 -0.02 -0.01 -0.01 -0.06 0.02 0.00 0.01 0.01 0.00 37 1 0.01 0.00 -0.01 0.08 0.09 0.00 -0.00 -0.00 0.01 38 1 0.01 0.01 -0.01 -0.12 -0.03 -0.01 -0.01 -0.01 0.01 46 47 48 A A A Frequencies -- 965.5145 976.4638 1007.3910 Red. masses -- 1.3439 1.3733 1.4266 Frc consts -- 0.7381 0.7715 0.8530 IR Inten -- 1.2778 0.0012 13.5280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.02 0.03 -0.00 2 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 0.00 3 6 -0.00 0.00 0.11 0.00 -0.00 -0.00 0.01 -0.01 0.00 4 6 0.00 0.00 -0.12 -0.00 -0.00 0.00 -0.00 -0.01 0.00 5 6 0.00 -0.00 0.03 -0.00 0.00 -0.00 -0.00 0.01 0.00 6 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 7 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.02 -0.00 8 1 0.00 -0.00 0.04 -0.00 0.00 0.00 0.02 -0.02 0.01 9 1 0.00 -0.00 0.08 -0.00 -0.00 -0.00 0.03 0.03 0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.01 0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 13 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 15 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.00 16 6 -0.00 0.00 0.02 0.00 0.00 -0.08 0.03 0.04 0.00 17 6 0.00 -0.00 -0.02 -0.00 -0.00 0.08 -0.00 0.04 0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.05 -0.00 19 6 0.00 0.00 -0.01 0.00 0.00 -0.11 -0.01 0.08 0.00 20 6 -0.00 0.00 0.02 -0.00 -0.00 0.10 -0.03 -0.01 -0.00 21 1 0.00 0.00 -0.08 0.00 0.00 -0.54 -0.17 -0.09 -0.00 22 1 0.00 0.00 0.08 -0.00 -0.00 0.59 -0.07 0.11 -0.00 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.14 -0.00 24 1 0.02 0.00 -0.01 0.01 -0.00 -0.00 -0.36 0.22 -0.06 25 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.66 0.16 0.00 26 1 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 -0.36 0.22 0.06 27 1 -0.00 -0.00 0.09 0.00 0.00 -0.41 -0.03 0.03 0.00 28 1 0.00 0.00 -0.11 -0.00 -0.00 0.39 0.10 0.00 0.00 29 1 -0.00 0.00 0.02 0.00 -0.00 0.01 0.02 0.01 0.00 30 1 0.00 0.00 0.04 -0.00 0.00 -0.04 -0.08 0.01 0.00 31 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 32 1 -0.00 0.00 0.15 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 33 1 -0.00 -0.00 -0.10 0.00 0.00 -0.01 0.02 0.00 0.00 34 1 0.00 0.00 0.69 -0.00 -0.00 -0.01 -0.03 -0.01 0.00 35 1 0.00 0.01 -0.63 -0.00 -0.00 0.00 0.01 -0.01 -0.01 36 1 0.07 0.05 0.02 -0.00 -0.00 -0.00 0.06 -0.04 -0.01 37 1 -0.02 -0.00 0.04 0.00 0.00 -0.00 -0.12 -0.12 -0.01 38 1 -0.05 -0.04 0.03 0.00 0.00 -0.00 0.14 0.03 0.02 49 50 51 A A A Frequencies -- 1009.3196 1015.9379 1022.2836 Red. masses -- 1.4311 1.2657 1.3175 Frc consts -- 0.8590 0.7697 0.8113 IR Inten -- 1.1576 6.6497 7.9621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.12 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 2 6 -0.03 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 3 6 0.03 -0.05 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 4 6 -0.01 -0.04 0.00 0.00 0.00 -0.03 0.00 -0.00 0.01 5 6 -0.03 0.02 0.00 0.00 -0.00 0.01 0.00 0.00 0.04 6 6 0.03 0.01 -0.00 -0.00 -0.00 0.04 -0.00 0.00 -0.13 7 6 0.04 -0.04 -0.00 -0.00 0.00 -0.03 0.00 -0.00 0.08 8 1 0.09 -0.05 0.02 -0.00 -0.00 0.13 0.01 0.00 -0.47 9 1 0.10 0.13 0.01 -0.00 -0.00 -0.19 0.00 -0.00 0.80 10 6 -0.00 -0.02 -0.00 0.00 0.00 -0.10 -0.00 -0.00 -0.03 11 6 0.01 0.03 0.00 -0.00 -0.00 0.07 -0.00 0.00 0.01 12 6 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 13 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 -0.01 -0.00 -0.00 0.00 0.00 -0.06 0.00 -0.00 -0.04 15 6 -0.01 0.01 0.00 0.00 -0.00 0.02 0.00 -0.00 0.01 16 6 -0.01 -0.01 -0.00 0.00 0.00 -0.02 -0.00 0.00 -0.01 17 6 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 18 6 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 6 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 21 1 0.05 0.03 0.00 -0.00 -0.00 0.06 -0.00 -0.00 0.03 22 1 0.02 -0.03 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 -0.02 23 6 -0.00 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 0.09 -0.05 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 25 1 -0.16 -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.09 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.01 -0.01 -0.00 0.00 0.00 -0.04 -0.00 0.00 -0.02 28 1 -0.02 -0.00 0.00 0.00 -0.00 0.09 -0.00 0.00 0.05 29 1 -0.03 0.00 0.00 0.00 -0.00 0.46 -0.00 -0.00 0.26 30 1 0.02 0.01 0.00 -0.00 -0.00 0.25 0.00 -0.00 0.15 31 8 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.01 0.04 -0.01 0.00 0.00 -0.47 0.00 -0.00 -0.02 33 1 -0.02 -0.03 0.01 -0.00 -0.00 0.63 -0.00 -0.00 0.08 34 1 -0.11 -0.04 0.00 0.00 0.00 0.12 0.00 -0.00 -0.00 35 1 0.04 -0.05 -0.02 -0.00 -0.00 -0.07 0.00 0.01 0.04 36 1 0.24 -0.17 -0.02 -0.02 -0.01 -0.00 0.06 0.04 0.01 37 1 -0.46 -0.47 -0.04 0.01 0.01 -0.01 -0.02 -0.01 0.03 38 1 0.56 0.12 0.07 0.00 0.01 -0.01 -0.04 -0.03 0.03 52 53 54 A A A Frequencies -- 1025.2529 1038.0309 1040.8127 Red. masses -- 1.2163 2.7770 2.8899 Frc consts -- 0.7533 1.7630 1.8445 IR Inten -- 13.0685 6.2897 5.2038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.02 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.13 -0.17 0.01 4 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.08 0.18 -0.00 5 6 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.01 -0.01 0.00 6 6 0.00 -0.00 0.02 -0.00 0.00 0.00 0.13 -0.16 -0.01 7 6 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.09 0.18 0.01 8 1 -0.00 -0.00 0.09 0.01 -0.01 0.00 -0.42 0.17 -0.04 9 1 0.00 0.00 -0.16 0.00 0.01 -0.00 0.01 -0.40 0.02 10 6 -0.00 -0.00 0.07 0.00 -0.00 0.00 -0.00 0.01 -0.00 11 6 0.00 0.00 -0.04 -0.00 -0.00 -0.00 0.01 -0.01 0.00 12 6 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 -0.00 -0.00 0.03 0.01 -0.01 -0.00 0.00 -0.00 -0.00 16 6 0.00 -0.00 -0.02 -0.02 -0.19 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 0.01 -0.03 0.21 0.00 -0.00 0.01 -0.00 18 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.02 -0.18 -0.00 -0.00 -0.00 -0.00 20 6 0.00 0.00 -0.01 -0.04 0.20 0.00 -0.00 0.00 0.00 21 1 0.00 -0.00 0.08 0.24 0.37 0.00 0.00 0.01 -0.00 22 1 0.00 0.00 -0.04 0.26 -0.33 -0.00 0.01 -0.01 0.00 23 6 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 24 1 -0.01 -0.00 0.00 -0.10 0.05 -0.01 -0.00 0.00 -0.00 25 1 -0.00 -0.00 0.00 0.11 0.03 0.00 0.01 0.00 0.00 26 1 0.01 0.00 0.00 -0.10 0.05 0.01 -0.00 0.00 0.00 27 1 0.00 0.00 -0.04 0.24 0.38 0.00 0.01 0.01 0.00 28 1 0.00 -0.00 0.11 0.31 -0.36 -0.00 0.01 -0.01 -0.00 29 1 -0.00 -0.00 0.69 -0.04 0.01 0.00 0.00 0.00 -0.00 30 1 -0.00 -0.00 0.39 -0.02 0.00 -0.00 0.00 -0.00 -0.00 31 8 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.31 -0.00 -0.00 -0.00 0.03 -0.02 -0.00 33 1 0.00 0.00 -0.45 0.01 0.00 0.00 0.03 0.02 0.00 34 1 -0.00 0.00 -0.06 0.01 -0.00 0.00 -0.43 0.17 0.00 35 1 -0.00 -0.00 0.02 -0.00 0.01 0.00 -0.03 -0.47 -0.04 36 1 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.04 -0.05 -0.01 37 1 0.00 -0.00 -0.01 0.00 0.00 0.00 0.03 0.00 -0.05 38 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.10 0.06 -0.04 55 56 57 A A A Frequencies -- 1061.4387 1063.1866 1095.1215 Red. masses -- 1.5730 1.5475 3.5049 Frc consts -- 1.0442 1.0307 2.4765 IR Inten -- 30.3471 3.6751 624.2203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.15 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 2 6 -0.01 -0.00 0.15 -0.00 -0.00 0.00 0.01 0.02 0.01 3 6 0.01 -0.01 -0.04 0.00 -0.00 -0.00 0.06 -0.00 -0.00 4 6 -0.01 0.02 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.09 -0.03 0.00 6 6 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 7 6 -0.01 0.01 -0.05 -0.00 0.00 -0.00 -0.00 0.02 -0.00 8 1 -0.02 0.01 0.18 -0.00 0.00 0.00 -0.10 0.02 0.01 9 1 0.00 -0.04 -0.02 -0.00 -0.00 0.00 0.06 0.10 0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 0.08 -0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.03 0.00 12 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.38 -0.12 -0.00 13 6 0.01 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.09 -0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.04 0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.09 0.00 -0.00 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 -0.05 0.03 -0.03 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.15 0.02 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.03 0.02 0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 21 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 0.00 22 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.15 0.06 0.01 0.00 23 6 0.00 -0.00 0.00 0.00 0.00 -0.15 -0.02 0.01 -0.00 24 1 0.00 0.00 -0.00 -0.59 -0.11 0.18 -0.00 -0.01 0.00 25 1 0.00 0.00 -0.00 -0.00 -0.00 0.32 -0.06 -0.01 0.00 26 1 -0.00 0.00 -0.00 0.59 0.11 0.18 -0.00 -0.01 -0.00 27 1 -0.00 0.00 -0.00 -0.00 -0.00 0.20 0.05 -0.02 0.00 28 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.08 -0.06 -0.00 29 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.10 0.07 0.00 30 1 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.73 0.07 -0.00 31 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.04 0.00 32 1 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.25 0.20 0.00 33 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.16 0.06 0.00 34 1 -0.04 0.02 0.01 -0.00 0.00 0.00 0.03 -0.03 0.00 35 1 -0.01 -0.03 0.17 -0.00 -0.00 0.00 0.12 0.09 0.01 36 1 0.57 0.39 0.12 0.00 0.00 0.00 0.01 0.05 0.01 37 1 -0.23 -0.06 0.30 -0.00 -0.00 0.00 0.01 0.03 0.03 38 1 -0.30 -0.30 0.25 -0.00 -0.00 0.00 -0.10 -0.05 0.01 58 59 60 A A A Frequencies -- 1142.1665 1148.7732 1198.4943 Red. masses -- 1.3865 1.3967 2.4166 Frc consts -- 1.0657 1.0859 2.0452 IR Inten -- 9.1843 15.2369 7.3990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.02 0.03 0.00 0.05 0.03 0.00 2 6 0.00 0.00 0.00 0.02 -0.03 -0.00 -0.09 -0.07 -0.00 3 6 0.01 0.00 -0.00 -0.09 -0.02 0.00 -0.07 0.04 -0.00 4 6 -0.00 -0.01 -0.00 0.05 0.07 0.00 -0.03 0.06 0.00 5 6 -0.01 -0.00 -0.00 0.07 -0.03 -0.00 0.24 0.11 0.00 6 6 0.00 0.00 0.00 -0.07 -0.01 -0.00 0.06 0.01 0.00 7 6 -0.00 -0.00 0.00 0.05 0.04 -0.00 -0.03 -0.10 -0.00 8 1 -0.03 -0.00 -0.00 0.47 0.06 0.00 0.09 -0.10 0.00 9 1 0.02 0.03 0.00 -0.28 -0.38 0.00 -0.05 -0.22 -0.00 10 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.08 -0.00 11 6 0.00 0.00 0.00 -0.03 -0.00 -0.00 -0.08 0.02 0.00 12 6 0.01 -0.00 0.00 0.04 -0.02 -0.00 0.04 -0.01 -0.00 13 6 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 14 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 15 6 -0.04 0.05 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 16 6 -0.08 -0.04 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 17 6 0.09 -0.03 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 18 6 0.02 0.03 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 19 6 -0.06 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 0.06 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 1 0.41 0.18 0.00 0.04 0.02 0.00 0.00 0.00 0.00 22 1 -0.45 0.19 0.00 -0.03 0.02 0.00 -0.01 0.00 -0.00 23 6 -0.01 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 1 -0.08 0.05 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 25 1 0.12 0.02 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 26 1 -0.08 0.05 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 27 1 0.48 0.20 0.00 0.04 0.01 0.00 0.04 0.02 0.00 28 1 -0.40 0.11 -0.00 -0.03 0.00 -0.00 -0.09 0.05 0.00 29 1 0.11 -0.03 -0.00 -0.00 0.00 -0.00 -0.08 0.01 -0.00 30 1 0.14 -0.05 0.00 -0.07 0.01 -0.00 -0.19 0.05 -0.00 31 8 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 -0.00 32 1 0.02 -0.01 0.00 -0.08 0.03 -0.00 -0.45 0.24 0.00 33 1 -0.01 0.00 0.00 -0.06 -0.00 -0.00 -0.12 -0.11 -0.00 34 1 -0.02 -0.01 0.00 0.39 0.09 0.00 -0.60 0.05 -0.00 35 1 0.03 0.03 0.00 -0.33 -0.44 -0.00 0.05 0.28 0.00 36 1 -0.00 0.00 0.00 0.05 -0.04 -0.01 0.04 0.02 -0.00 37 1 0.00 0.01 0.00 -0.08 -0.08 -0.02 0.07 0.05 -0.01 38 1 -0.01 -0.00 -0.00 0.10 0.02 0.02 0.08 0.04 -0.01 61 62 63 A A A Frequencies -- 1206.6059 1221.9756 1231.7747 Red. masses -- 1.2375 1.2797 2.9617 Frc consts -- 1.0615 1.1259 2.6476 IR Inten -- 30.9816 35.0709 3.3573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 2 6 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 0.01 0.01 -0.00 3 6 -0.00 0.00 -0.00 0.04 0.03 -0.00 0.01 0.00 0.00 4 6 -0.00 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.01 0.00 5 6 0.02 0.01 0.00 -0.07 -0.04 -0.00 -0.02 -0.01 -0.00 6 6 0.00 0.00 0.00 -0.03 -0.06 -0.00 -0.01 -0.01 -0.00 7 6 -0.00 -0.01 -0.00 0.06 0.03 -0.00 0.01 0.01 0.00 8 1 0.01 -0.01 0.00 0.59 0.05 0.00 0.04 0.01 -0.00 9 1 0.00 -0.01 -0.00 -0.20 -0.36 -0.00 -0.03 -0.03 -0.00 10 6 -0.00 -0.01 -0.00 -0.01 0.02 0.00 0.01 0.00 0.00 11 6 -0.01 0.00 -0.00 0.03 -0.01 0.00 0.01 -0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.01 0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.01 -0.00 14 6 0.03 0.03 0.00 -0.00 0.02 0.00 0.03 -0.01 -0.00 15 6 -0.08 0.01 -0.00 -0.02 0.01 0.00 0.04 -0.05 -0.00 16 6 0.03 -0.04 -0.00 0.00 -0.00 -0.00 -0.11 -0.05 -0.00 17 6 -0.02 -0.05 -0.00 0.00 -0.00 -0.00 0.07 0.03 0.00 18 6 0.05 0.00 0.00 -0.01 0.00 -0.00 0.34 -0.03 0.00 19 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.04 0.01 0.00 20 6 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.07 0.09 0.00 21 1 0.33 0.22 0.00 -0.03 -0.02 -0.00 -0.40 -0.10 -0.00 22 1 -0.35 0.22 0.00 0.06 -0.02 -0.00 -0.21 0.15 0.00 23 6 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.13 0.01 -0.00 24 1 -0.03 0.01 -0.00 0.00 0.00 -0.00 -0.19 -0.00 0.02 25 1 -0.05 -0.01 -0.00 0.02 0.00 0.00 -0.31 -0.06 -0.00 26 1 -0.03 0.01 0.00 0.00 0.00 0.00 -0.19 -0.00 -0.02 27 1 -0.39 -0.28 -0.00 0.04 0.02 0.00 -0.29 -0.21 -0.00 28 1 0.50 -0.29 -0.00 0.04 -0.02 -0.00 -0.44 0.12 -0.00 29 1 0.23 -0.04 0.00 0.06 -0.01 0.00 -0.20 0.07 0.00 30 1 0.13 -0.04 -0.00 0.08 -0.03 -0.00 -0.13 0.03 -0.00 31 8 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 32 1 -0.01 0.00 0.00 0.18 -0.09 -0.00 0.07 -0.04 -0.00 33 1 -0.01 -0.01 -0.00 -0.02 0.02 0.00 0.03 0.01 0.00 34 1 -0.03 0.00 0.00 -0.34 -0.01 -0.00 -0.02 -0.01 -0.00 35 1 0.00 0.01 0.00 0.28 0.45 0.00 0.03 0.03 -0.00 36 1 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 37 1 0.00 0.00 -0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 38 1 0.01 0.00 -0.00 0.03 0.00 0.01 -0.01 -0.00 0.00 64 65 66 A A A Frequencies -- 1233.8392 1235.5734 1295.8708 Red. masses -- 1.8200 2.6312 2.1235 Frc consts -- 1.6325 2.3667 2.1010 IR Inten -- 9.0312 0.5986 4.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.10 -0.06 0.00 0.00 -0.03 0.00 2 6 0.03 0.02 -0.00 0.27 0.15 -0.00 -0.03 0.10 0.00 3 6 0.01 0.01 0.00 0.04 0.05 0.00 -0.03 -0.09 0.00 4 6 -0.01 -0.01 0.00 -0.06 -0.09 0.00 0.08 -0.04 -0.00 5 6 -0.02 -0.01 -0.00 0.09 0.02 0.00 -0.11 0.18 0.00 6 6 -0.02 -0.01 0.00 -0.10 0.03 0.00 -0.02 -0.11 -0.00 7 6 0.02 0.01 0.00 0.03 0.01 0.00 0.10 -0.01 -0.00 8 1 0.05 0.01 -0.00 -0.27 0.01 -0.01 -0.09 -0.02 -0.00 9 1 -0.06 -0.08 -0.00 -0.29 -0.31 -0.00 -0.12 -0.29 -0.00 10 6 0.01 0.01 0.00 0.01 -0.01 -0.00 0.04 -0.04 -0.00 11 6 0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.03 0.04 0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 13 6 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.00 14 6 -0.03 -0.07 -0.00 0.01 0.01 0.00 0.01 -0.02 -0.00 15 6 0.18 -0.06 0.00 -0.03 0.01 -0.00 -0.01 -0.00 -0.00 16 6 0.04 0.03 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 17 6 -0.06 0.03 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 18 6 -0.05 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 -0.09 -0.02 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.09 0.04 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 21 1 0.34 0.18 0.00 -0.04 -0.02 -0.00 0.00 0.00 0.00 22 1 -0.44 0.15 0.00 0.07 -0.02 -0.00 0.01 -0.00 0.00 23 6 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 26 1 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 -0.30 -0.11 -0.00 0.05 0.02 0.00 0.02 0.01 0.00 28 1 -0.08 0.10 0.00 0.03 -0.02 -0.00 0.01 -0.01 -0.00 29 1 -0.53 0.11 -0.00 0.10 -0.02 -0.00 0.09 -0.05 -0.00 30 1 -0.34 0.10 -0.00 0.05 -0.01 -0.00 -0.04 0.04 0.00 31 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.00 32 1 0.01 -0.00 -0.00 -0.08 0.03 0.00 -0.47 0.30 0.00 33 1 0.02 0.01 0.00 -0.11 -0.05 0.00 0.62 0.12 0.00 34 1 -0.08 -0.02 -0.00 -0.58 -0.11 -0.00 0.15 -0.04 -0.00 35 1 0.03 0.04 -0.00 -0.10 -0.23 -0.01 0.09 0.12 0.00 36 1 -0.02 -0.01 -0.00 -0.15 -0.09 -0.02 -0.07 0.05 0.01 37 1 -0.02 -0.02 0.00 -0.19 -0.18 0.00 0.05 0.05 0.01 38 1 -0.03 -0.01 0.00 -0.19 -0.08 0.01 -0.09 -0.01 -0.03 67 68 69 A A A Frequencies -- 1304.1859 1336.4701 1343.3567 Red. masses -- 3.5057 1.9247 1.9272 Frc consts -- 3.5132 2.0255 2.0491 IR Inten -- 35.5278 28.2439 0.4598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.03 -0.04 0.00 2 6 -0.00 0.00 0.00 0.02 -0.03 0.00 -0.10 0.14 0.00 3 6 -0.00 0.00 -0.00 0.01 0.02 -0.00 -0.02 -0.05 0.00 4 6 0.00 0.00 -0.00 -0.03 0.00 0.00 0.11 0.00 -0.00 5 6 0.00 0.00 0.00 -0.00 -0.03 -0.00 0.02 0.04 0.00 6 6 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.04 -0.07 -0.00 7 6 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.05 -0.02 -0.00 8 1 0.01 -0.00 0.00 0.02 0.01 0.00 0.24 -0.02 -0.00 9 1 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.17 0.31 0.00 10 6 -0.01 0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 -0.00 11 6 0.01 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 12 6 0.11 -0.03 0.00 0.01 -0.00 0.00 0.04 -0.01 0.00 13 6 -0.08 0.09 0.00 -0.03 0.11 0.00 -0.04 -0.04 -0.00 14 6 -0.18 -0.05 -0.00 -0.04 -0.08 -0.00 -0.03 0.06 0.00 15 6 0.20 0.22 0.00 0.04 -0.03 -0.00 0.03 -0.02 -0.00 16 6 0.11 -0.11 -0.00 -0.07 0.04 0.00 -0.03 0.02 0.00 17 6 -0.11 -0.03 -0.00 0.03 0.05 0.00 0.02 0.03 0.00 18 6 0.04 0.14 0.00 -0.00 -0.17 -0.00 -0.00 -0.08 -0.00 19 6 0.06 -0.11 -0.00 -0.06 0.03 0.00 -0.04 0.02 0.00 20 6 -0.05 -0.04 -0.00 0.09 0.05 0.00 0.04 0.02 0.00 21 1 -0.35 -0.23 -0.00 -0.29 -0.18 -0.00 -0.14 -0.09 -0.00 22 1 -0.34 0.09 -0.00 -0.24 0.12 0.00 -0.08 0.04 0.00 23 6 -0.01 -0.04 -0.00 0.00 0.04 0.00 0.00 0.02 0.00 24 1 -0.10 0.09 -0.04 0.06 -0.11 0.06 0.02 -0.05 0.03 25 1 0.07 0.01 0.00 -0.11 -0.02 -0.00 -0.05 -0.01 -0.00 26 1 -0.10 0.09 0.04 0.06 -0.11 -0.06 0.02 -0.05 -0.03 27 1 -0.14 -0.05 -0.00 0.20 0.16 0.00 0.04 0.04 0.00 28 1 -0.10 0.00 -0.00 0.25 -0.12 -0.00 0.11 -0.05 -0.00 29 1 0.34 -0.24 -0.00 0.59 -0.32 -0.00 -0.09 0.09 0.00 30 1 0.43 -0.06 0.00 -0.18 0.16 0.00 0.39 -0.17 -0.00 31 8 -0.03 -0.03 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 32 1 -0.14 0.10 0.00 -0.07 0.04 0.00 0.15 -0.08 0.00 33 1 -0.06 -0.00 -0.00 0.04 0.02 0.00 -0.32 -0.09 -0.00 34 1 -0.01 0.00 0.00 0.04 0.00 0.00 -0.40 -0.01 -0.00 35 1 -0.01 -0.01 0.00 0.02 0.03 -0.00 -0.16 -0.30 0.00 36 1 -0.00 0.00 -0.00 0.02 -0.02 -0.01 -0.10 0.13 0.03 37 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.08 0.08 0.04 38 1 -0.00 -0.00 0.00 0.02 -0.00 0.01 -0.11 0.01 -0.07 70 71 72 A A A Frequencies -- 1347.0947 1356.1220 1378.4779 Red. masses -- 1.5848 1.4508 1.4050 Frc consts -- 1.6944 1.5720 1.5730 IR Inten -- 2.6999 105.2232 52.9125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 2 6 0.05 -0.08 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 3 6 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.06 0.06 -0.00 4 6 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.04 -0.02 -0.00 5 6 -0.00 0.03 0.00 -0.00 0.01 0.00 0.00 -0.11 -0.00 6 6 0.03 0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.08 0.00 0.00 8 1 -0.24 -0.00 0.00 -0.05 -0.00 0.00 0.42 0.03 -0.00 9 1 -0.14 -0.27 -0.00 -0.02 -0.03 -0.00 0.15 0.25 0.00 10 6 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.05 0.04 0.00 11 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.03 0.00 -0.00 12 6 0.05 -0.02 0.00 -0.04 0.01 -0.00 -0.01 0.01 0.00 13 6 -0.05 -0.08 -0.00 0.07 -0.05 -0.00 0.00 -0.03 -0.00 14 6 -0.04 0.10 0.00 0.03 -0.01 -0.00 0.01 0.02 0.00 15 6 0.04 -0.03 -0.00 -0.03 0.13 0.00 -0.00 0.01 0.00 16 6 -0.03 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.02 0.03 0.00 -0.06 -0.04 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.07 -0.00 0.00 -0.03 -0.00 0.00 -0.00 -0.00 19 6 -0.04 0.02 0.00 0.07 -0.03 -0.00 0.00 -0.00 0.00 20 6 0.04 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 -0.13 -0.08 -0.00 -0.29 -0.18 -0.00 -0.02 -0.01 -0.00 22 1 -0.05 0.02 0.00 -0.37 0.20 0.00 -0.02 0.01 0.00 23 6 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 24 1 0.02 -0.04 0.03 0.03 -0.04 0.02 0.00 -0.00 0.00 25 1 -0.04 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 26 1 0.02 -0.04 -0.03 0.03 -0.04 -0.02 0.00 -0.00 -0.00 27 1 0.00 0.02 0.00 0.38 0.22 0.00 0.03 0.02 0.00 28 1 0.10 -0.04 -0.00 0.37 -0.20 -0.00 0.03 -0.01 -0.00 29 1 -0.25 0.19 0.00 -0.43 0.17 0.00 -0.14 0.08 0.00 30 1 0.63 -0.28 -0.00 -0.23 0.03 -0.00 0.13 -0.06 -0.00 31 8 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.02 -0.00 32 1 -0.12 0.08 0.00 0.09 -0.05 -0.00 -0.42 0.23 0.00 33 1 0.09 0.02 0.00 0.00 -0.01 -0.00 0.53 0.17 0.00 34 1 0.27 0.01 0.00 0.02 0.00 -0.00 -0.17 -0.03 0.00 35 1 0.10 0.21 -0.00 0.01 0.02 -0.00 -0.11 -0.25 0.00 36 1 0.05 -0.07 -0.02 0.00 -0.00 0.00 -0.03 0.02 0.00 37 1 -0.04 -0.04 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.02 38 1 0.06 -0.00 0.04 0.00 0.00 0.00 -0.03 0.00 -0.02 73 74 75 A A A Frequencies -- 1414.3633 1416.1923 1444.6378 Red. masses -- 1.2446 1.2448 2.3087 Frc consts -- 1.4669 1.4710 2.8388 IR Inten -- 0.8728 0.1632 44.3947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.08 0.01 0.00 0.00 -0.00 0.04 -0.04 -0.00 2 6 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.06 0.07 -0.00 3 6 0.00 0.01 -0.00 0.00 0.00 0.00 0.11 0.06 -0.00 4 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.08 -0.08 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.11 0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.13 0.06 0.00 7 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.10 -0.09 0.00 8 1 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.28 -0.09 -0.00 9 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.13 -0.42 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.06 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.03 0.00 12 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.05 0.00 16 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.06 -0.01 -0.00 17 6 0.00 0.00 -0.00 0.01 0.00 0.00 0.06 -0.00 0.00 18 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.05 0.00 19 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.06 -0.01 -0.00 20 6 0.00 0.00 0.00 0.01 0.01 0.00 0.07 -0.00 0.00 21 1 -0.00 -0.00 0.00 -0.03 -0.02 -0.00 -0.11 -0.12 -0.00 22 1 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.10 -0.11 -0.00 23 6 -0.00 -0.00 -0.00 -0.14 -0.02 -0.00 0.01 -0.02 -0.00 24 1 0.01 0.00 -0.01 0.53 0.00 -0.27 -0.03 0.10 -0.06 25 1 0.01 0.01 -0.00 0.45 0.23 -0.00 -0.04 -0.04 0.00 26 1 0.01 0.00 0.01 0.53 0.00 0.27 -0.03 0.10 0.06 27 1 -0.00 -0.00 -0.00 -0.03 -0.02 -0.00 -0.13 -0.13 -0.00 28 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.11 -0.11 -0.00 29 1 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.01 -0.00 30 1 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.10 0.03 0.00 31 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 32 1 -0.01 0.01 0.00 -0.01 0.00 0.00 0.28 -0.13 -0.00 33 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.03 0.00 34 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.27 -0.08 0.00 35 1 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.11 -0.36 0.00 36 1 0.48 0.30 0.25 -0.01 -0.01 -0.01 -0.17 0.24 0.04 37 1 0.30 0.39 -0.18 -0.01 -0.01 0.00 -0.04 -0.04 0.14 38 1 0.46 0.18 -0.26 -0.01 -0.00 0.01 -0.03 0.08 -0.16 76 77 78 A A A Frequencies -- 1445.6466 1484.8762 1485.7309 Red. masses -- 2.4079 1.2395 1.0432 Frc consts -- 2.9650 1.6103 1.3567 IR Inten -- 2.5329 31.9847 6.8846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 -0.03 -0.02 -0.00 0.00 0.00 2 6 0.03 -0.03 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 3 6 -0.05 -0.03 0.00 0.01 -0.03 -0.00 -0.00 0.00 -0.00 4 6 0.04 0.04 0.00 -0.04 0.01 -0.00 0.00 -0.00 -0.00 5 6 0.01 -0.05 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 6 6 -0.06 -0.03 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 7 6 0.05 0.04 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.13 0.04 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 9 1 0.06 0.21 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 10 6 0.03 0.02 0.00 0.06 0.05 0.00 -0.00 -0.00 -0.00 11 6 -0.01 -0.01 -0.00 0.05 -0.07 -0.00 -0.00 0.00 0.00 12 6 -0.02 0.00 -0.00 -0.04 0.02 0.00 0.00 -0.00 -0.00 13 6 0.05 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.02 -0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 15 6 0.01 0.11 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.13 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 17 6 0.14 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.02 0.10 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 19 6 -0.13 -0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 20 6 0.14 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 -0.25 -0.26 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 0.23 -0.23 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 23 6 0.03 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 24 1 -0.05 0.23 -0.13 0.00 0.02 -0.01 0.33 -0.36 0.05 25 1 -0.09 -0.09 0.00 -0.02 -0.01 0.00 -0.00 0.00 0.71 26 1 -0.05 0.23 0.13 0.00 0.02 0.01 -0.33 0.36 0.05 27 1 -0.27 -0.27 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 28 1 0.26 -0.24 -0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 29 1 -0.14 0.03 -0.00 -0.03 0.02 -0.00 0.00 -0.00 0.00 30 1 -0.11 0.03 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 31 8 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 32 1 -0.10 0.04 0.00 -0.39 0.20 -0.00 0.00 -0.00 -0.00 33 1 0.03 0.02 -0.00 -0.42 -0.08 -0.00 0.00 0.00 -0.00 34 1 -0.14 0.04 -0.00 0.15 0.02 -0.00 -0.00 -0.00 0.00 35 1 0.05 0.17 -0.00 0.07 0.08 0.00 -0.00 -0.00 -0.00 36 1 0.08 -0.12 -0.02 -0.36 0.36 0.03 0.00 -0.00 0.00 37 1 0.02 0.02 -0.07 -0.17 -0.00 0.44 0.00 -0.00 -0.00 38 1 0.01 -0.04 0.08 0.26 0.09 -0.13 -0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 1488.7746 1493.8451 1494.9171 Red. masses -- 1.0947 1.2601 1.1544 Frc consts -- 1.4296 1.6568 1.5200 IR Inten -- 9.7577 21.6310 37.4672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.05 0.03 -0.02 0.01 0.01 -0.01 0.00 2 6 0.01 -0.01 -0.02 0.01 -0.03 0.00 0.00 -0.01 0.00 3 6 -0.01 0.01 0.00 -0.04 -0.02 -0.00 -0.01 -0.01 -0.00 4 6 0.02 -0.00 0.00 0.02 0.03 -0.00 0.01 0.01 -0.00 5 6 0.01 -0.00 0.00 0.03 -0.06 -0.00 0.01 -0.02 -0.00 6 6 -0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 7 6 0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.00 0.00 8 1 -0.04 -0.00 -0.00 -0.12 0.01 -0.00 -0.04 0.00 -0.00 9 1 -0.00 0.01 -0.00 -0.02 0.04 0.00 -0.01 0.01 -0.00 10 6 -0.03 -0.02 0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 11 6 -0.03 0.03 0.00 -0.07 0.05 0.00 -0.02 0.02 0.00 12 6 0.02 -0.01 0.00 0.03 -0.03 -0.00 0.02 -0.01 -0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 14 6 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.05 -0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.03 0.00 17 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.02 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 -0.00 19 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.03 -0.00 0.00 20 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.02 0.00 21 1 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.03 0.00 22 1 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.07 0.05 0.00 23 6 -0.00 0.00 -0.00 -0.01 0.02 -0.00 0.02 -0.04 0.00 24 1 -0.00 -0.02 0.01 -0.03 -0.17 0.12 0.09 0.46 -0.32 25 1 0.02 0.01 0.00 0.15 0.08 0.00 -0.40 -0.21 -0.00 26 1 -0.00 -0.02 -0.01 -0.03 -0.17 -0.12 0.09 0.46 0.32 27 1 -0.01 -0.00 -0.00 -0.05 -0.03 -0.00 0.13 0.09 0.00 28 1 -0.01 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.04 0.00 29 1 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.04 -0.01 -0.00 30 1 -0.01 0.00 -0.00 -0.02 0.00 -0.00 0.05 -0.01 -0.00 31 8 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 32 1 0.18 -0.09 -0.00 0.26 -0.14 -0.00 0.11 -0.06 -0.00 33 1 0.22 0.04 0.00 0.36 0.08 0.00 0.14 0.03 0.00 34 1 -0.08 -0.01 -0.00 -0.10 0.03 0.00 -0.04 0.01 0.00 35 1 -0.04 -0.04 0.00 0.03 0.11 0.00 0.01 0.03 0.00 36 1 -0.24 -0.12 -0.11 -0.20 0.45 0.11 -0.06 0.13 0.03 37 1 0.04 0.39 0.50 -0.22 -0.26 0.15 -0.06 -0.07 0.05 38 1 0.46 -0.24 0.36 0.03 0.26 -0.37 0.02 0.07 -0.10 82 83 84 A A A Frequencies -- 1543.9964 1547.7854 1575.6465 Red. masses -- 2.3730 2.4185 5.8643 Frc consts -- 3.3331 3.4137 8.5779 IR Inten -- 14.8169 29.6751 158.7555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 2 6 0.12 0.08 -0.00 0.01 0.00 -0.00 -0.11 0.26 0.00 3 6 -0.02 -0.12 -0.00 -0.00 -0.01 -0.00 0.03 -0.20 0.00 4 6 -0.13 0.02 0.00 -0.01 0.00 0.00 -0.15 0.08 -0.00 5 6 0.13 0.10 0.00 0.01 0.01 0.00 0.03 -0.19 -0.00 6 6 -0.04 -0.14 -0.00 -0.00 -0.01 -0.00 0.05 0.17 0.00 7 6 -0.12 0.04 0.00 -0.01 0.00 0.00 0.07 -0.11 -0.00 8 1 0.44 0.07 -0.00 0.03 0.00 -0.00 -0.03 -0.13 0.00 9 1 0.28 0.41 0.00 0.02 0.02 0.00 -0.17 -0.18 0.00 10 6 -0.04 -0.04 -0.00 -0.01 -0.00 -0.00 0.26 0.02 0.00 11 6 -0.03 0.02 0.00 -0.00 0.00 0.00 -0.24 0.07 -0.00 12 6 0.03 0.02 0.00 0.02 -0.00 0.00 -0.02 -0.21 -0.00 13 6 -0.01 0.00 -0.00 -0.03 0.02 0.00 0.05 -0.02 -0.00 14 6 0.01 -0.00 0.00 -0.02 -0.03 -0.00 -0.07 0.04 0.00 15 6 -0.01 -0.00 -0.00 0.16 0.03 0.00 0.02 0.01 0.00 16 6 0.01 -0.01 -0.00 -0.11 0.08 0.00 0.00 -0.01 -0.00 17 6 0.00 0.01 0.00 -0.07 -0.10 -0.00 0.01 0.01 0.00 18 6 -0.01 -0.00 -0.00 0.15 0.01 0.00 -0.00 -0.02 -0.00 19 6 0.00 -0.01 -0.00 -0.10 0.10 0.00 0.00 0.01 0.00 20 6 0.01 0.01 0.00 -0.09 -0.11 -0.00 -0.02 -0.01 -0.00 21 1 -0.03 -0.02 -0.00 0.44 0.20 0.00 0.04 0.02 0.00 22 1 -0.03 0.01 -0.00 0.45 -0.17 -0.00 0.00 0.01 0.00 23 6 0.00 0.00 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 24 1 0.00 -0.00 0.00 -0.04 -0.01 0.01 0.01 0.02 -0.01 25 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.00 26 1 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 0.01 0.02 0.01 27 1 -0.02 -0.01 -0.00 0.38 0.17 0.00 -0.02 -0.00 -0.00 28 1 -0.03 0.01 0.00 0.43 -0.18 -0.00 -0.02 0.00 0.00 29 1 -0.01 0.00 -0.00 -0.08 -0.01 -0.00 0.08 -0.02 0.00 30 1 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.02 -0.02 -0.00 31 8 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.03 0.12 0.00 32 1 0.16 -0.09 -0.00 0.03 -0.02 -0.00 0.03 -0.11 -0.00 33 1 0.03 -0.02 -0.00 0.02 0.00 0.00 -0.12 -0.10 -0.00 34 1 0.47 0.05 0.00 0.02 0.00 0.00 0.30 0.10 0.00 35 1 0.25 0.33 -0.00 0.01 0.02 -0.00 0.25 0.19 -0.00 36 1 -0.03 -0.03 -0.01 -0.00 -0.00 -0.00 0.08 -0.23 -0.05 37 1 -0.03 -0.01 0.01 -0.00 -0.00 0.00 0.20 0.21 -0.10 38 1 -0.03 -0.02 0.01 -0.00 -0.00 0.00 -0.14 -0.17 0.19 85 86 87 A A A Frequencies -- 1596.4093 1607.6661 1633.7560 Red. masses -- 5.0650 5.7220 5.1135 Frc consts -- 7.6053 8.7135 8.0417 IR Inten -- 67.0309 52.8198 1047.7942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.01 -0.00 -0.00 2 6 -0.03 0.04 0.00 -0.16 0.15 0.00 0.06 0.00 -0.00 3 6 0.01 -0.03 0.00 0.07 -0.08 0.00 -0.05 -0.03 -0.00 4 6 -0.03 0.01 -0.00 -0.16 0.05 -0.00 0.09 0.00 0.00 5 6 0.02 -0.04 -0.00 0.17 -0.16 -0.00 -0.11 0.01 0.00 6 6 -0.00 0.04 0.00 -0.07 0.11 0.00 0.07 0.03 0.00 7 6 0.03 -0.02 -0.00 0.19 -0.06 -0.00 -0.09 -0.01 0.00 8 1 -0.06 -0.03 0.00 -0.33 -0.09 0.00 0.14 -0.01 -0.00 9 1 -0.05 -0.05 -0.00 -0.19 -0.08 -0.00 -0.03 -0.16 -0.00 10 6 -0.01 0.00 0.00 -0.23 0.02 -0.00 0.19 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.17 -0.06 -0.00 -0.16 0.02 -0.00 12 6 0.04 0.04 0.00 0.06 0.24 0.00 0.10 0.11 0.00 13 6 -0.11 0.06 0.00 -0.08 0.04 0.00 -0.19 0.12 0.00 14 6 0.10 -0.03 0.00 0.10 -0.07 -0.00 0.23 -0.15 -0.00 15 6 -0.01 -0.26 -0.00 -0.05 0.09 0.00 -0.14 0.08 0.00 16 6 -0.12 0.18 0.00 0.05 -0.05 -0.00 0.13 -0.06 -0.00 17 6 -0.06 -0.19 -0.00 -0.00 0.04 0.00 -0.10 -0.01 -0.00 18 6 0.00 0.31 0.00 0.02 -0.07 -0.00 0.09 -0.03 -0.00 19 6 0.08 -0.17 -0.00 -0.05 0.05 0.00 -0.15 0.05 0.00 20 6 0.08 0.17 0.00 0.01 -0.04 -0.00 0.13 -0.00 0.00 21 1 -0.31 -0.06 -0.00 0.02 -0.04 -0.00 -0.14 -0.18 -0.00 22 1 -0.25 -0.02 -0.00 0.10 -0.03 0.00 0.20 -0.13 -0.00 23 6 -0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 24 1 -0.13 -0.15 0.12 0.03 0.02 -0.02 0.00 -0.01 0.01 25 1 0.28 0.10 -0.00 -0.06 -0.02 0.00 -0.01 0.00 0.00 26 1 -0.13 -0.15 -0.12 0.03 0.02 0.02 0.00 -0.01 -0.01 27 1 0.29 0.01 0.00 -0.05 0.01 -0.00 0.07 0.10 0.00 28 1 0.34 -0.05 0.00 -0.10 0.02 -0.00 -0.17 0.10 0.00 29 1 0.00 -0.00 -0.00 -0.19 0.04 -0.00 -0.40 0.08 -0.00 30 1 0.21 -0.03 0.00 0.01 0.03 0.00 0.28 0.01 0.00 31 8 -0.01 -0.03 -0.00 -0.05 -0.15 -0.00 -0.04 -0.08 -0.00 32 1 0.04 -0.03 -0.00 0.01 0.06 0.00 0.17 -0.18 -0.00 33 1 0.05 0.02 0.00 0.42 0.20 0.00 -0.26 -0.13 -0.00 34 1 0.05 0.02 0.00 0.23 0.07 0.00 -0.12 -0.01 -0.00 35 1 0.03 0.01 -0.00 0.11 -0.01 -0.00 -0.00 0.07 -0.00 36 1 0.01 -0.03 -0.01 0.04 -0.10 -0.02 -0.01 0.00 -0.00 37 1 0.04 0.03 -0.02 0.12 0.10 -0.07 -0.02 -0.00 0.02 38 1 -0.03 -0.02 0.02 -0.11 -0.07 0.07 0.02 -0.00 0.00 88 89 90 A A A Frequencies -- 1649.4757 1652.8471 1710.6217 Red. masses -- 5.5826 5.6379 6.5454 Frc consts -- 8.9491 9.0746 11.2848 IR Inten -- 15.2605 124.7403 48.3403 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 2 6 -0.14 -0.11 0.00 -0.06 -0.06 0.00 -0.00 0.00 -0.00 3 6 0.18 0.20 0.00 0.08 0.10 0.00 0.00 0.00 0.00 4 6 -0.22 -0.09 -0.00 -0.09 -0.05 -0.00 0.01 -0.01 -0.00 5 6 0.09 0.10 0.00 -0.00 0.05 0.00 -0.06 -0.01 -0.00 6 6 -0.16 -0.18 -0.00 -0.06 -0.08 -0.00 0.01 0.02 0.00 7 6 0.23 0.08 -0.00 0.10 0.04 0.00 -0.00 -0.01 -0.00 8 1 -0.31 0.06 0.00 -0.13 0.03 0.00 -0.00 -0.01 0.00 9 1 0.11 0.33 0.00 0.03 0.09 0.00 -0.05 -0.11 -0.00 10 6 0.10 -0.02 0.00 0.16 -0.01 0.00 0.17 0.01 0.00 11 6 -0.11 0.04 0.00 -0.15 0.03 -0.00 -0.17 -0.01 -0.00 12 6 -0.01 -0.08 -0.00 0.09 0.08 0.00 0.13 0.41 0.00 13 6 0.03 -0.02 -0.00 -0.15 0.09 0.00 0.20 -0.19 -0.00 14 6 -0.02 0.02 0.00 0.14 -0.11 -0.00 -0.22 0.17 0.00 15 6 -0.07 -0.01 -0.00 0.10 0.05 0.00 0.05 -0.06 -0.00 16 6 0.12 -0.02 0.00 -0.20 0.02 -0.00 0.01 0.02 0.00 17 6 -0.13 -0.05 -0.00 0.22 0.09 0.00 -0.03 -0.02 -0.00 18 6 0.09 0.02 0.00 -0.16 -0.05 -0.00 0.01 0.02 0.00 19 6 -0.13 0.02 -0.00 0.22 -0.03 0.00 -0.01 -0.01 -0.00 20 6 0.13 0.04 0.00 -0.21 -0.08 -0.00 0.00 0.02 0.00 21 1 -0.13 -0.12 -0.00 0.20 0.17 0.00 0.02 0.03 0.00 22 1 0.13 -0.12 -0.00 -0.21 0.19 0.00 -0.01 -0.00 -0.00 23 6 -0.01 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.02 -0.02 0.02 0.05 0.03 -0.03 -0.01 -0.00 0.00 25 1 0.01 0.01 0.00 -0.02 -0.02 -0.00 0.01 0.00 -0.00 26 1 -0.02 -0.02 -0.02 0.05 0.03 0.03 -0.01 -0.00 -0.00 27 1 0.14 0.11 0.00 -0.24 -0.20 -0.00 0.04 0.02 0.00 28 1 -0.11 0.10 0.00 0.17 -0.18 -0.00 0.01 0.03 0.00 29 1 0.04 0.00 0.00 -0.25 0.03 -0.00 0.36 -0.03 0.00 30 1 0.00 -0.01 -0.00 0.18 0.01 0.00 -0.45 -0.02 -0.00 31 8 0.01 0.05 0.00 -0.03 -0.06 -0.00 -0.09 -0.25 -0.00 32 1 0.05 -0.07 -0.00 0.16 -0.17 -0.00 0.23 -0.25 -0.00 33 1 -0.08 -0.07 -0.00 -0.18 -0.11 -0.00 -0.20 -0.10 -0.00 34 1 0.28 -0.08 0.00 0.11 -0.04 0.00 -0.01 -0.01 -0.00 35 1 -0.12 -0.34 0.00 -0.06 -0.16 0.00 -0.01 -0.01 -0.00 36 1 0.03 0.04 0.02 0.01 0.02 0.01 -0.00 -0.00 -0.00 37 1 0.00 -0.02 -0.02 -0.00 -0.01 -0.01 0.00 0.00 -0.00 38 1 0.01 0.04 -0.04 0.01 0.02 -0.02 -0.00 -0.00 0.00 91 92 93 A A A Frequencies -- 3020.1778 3023.0353 3068.3129 Red. masses -- 1.0409 1.0373 1.1001 Frc consts -- 5.5939 5.5850 6.1020 IR Inten -- 32.5301 36.1978 13.0323 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -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 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 0.00 0.00 0.00 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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 21 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 22 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.05 0.02 -0.00 -0.00 0.00 -0.09 24 1 -0.00 -0.00 -0.00 -0.20 -0.31 -0.52 0.24 0.36 0.56 25 1 -0.00 0.00 -0.00 -0.16 0.39 -0.00 0.00 -0.00 -0.02 26 1 -0.00 -0.00 0.00 -0.20 -0.31 0.52 -0.24 -0.35 0.56 27 1 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 28 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 1 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 -0.00 0.00 0.00 0.00 0.00 -0.00 31 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 36 1 -0.15 -0.24 0.74 0.00 0.00 -0.01 0.00 0.00 -0.00 37 1 -0.31 0.23 -0.14 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.04 -0.35 -0.27 -0.00 0.00 0.00 0.00 -0.00 -0.00 94 95 96 A A A Frequencies -- 3071.5488 3099.7655 3101.5820 Red. masses -- 1.0939 1.1021 1.1001 Frc consts -- 6.0806 6.2394 6.2353 IR Inten -- 18.4083 15.7842 17.4722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.09 -0.05 0.08 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 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 -0.00 -0.01 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 9 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 23 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.09 -0.00 24 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.10 0.13 0.24 25 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.36 0.83 -0.00 26 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.10 0.13 -0.24 27 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.00 28 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 29 1 -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 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 33 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 35 1 -0.01 0.01 -0.00 -0.03 0.01 -0.00 -0.00 0.00 -0.00 36 1 -0.12 -0.19 0.54 -0.03 -0.01 0.08 -0.00 0.00 0.00 37 1 0.35 -0.25 0.12 0.62 -0.43 0.26 0.00 -0.00 0.00 38 1 -0.06 0.56 0.38 0.04 -0.47 -0.35 0.00 -0.00 -0.00 97 98 99 A A A Frequencies -- 3108.6241 3140.5159 3144.0607 Red. masses -- 1.0844 1.0880 1.0886 Frc consts -- 6.1744 6.3223 6.3402 IR Inten -- 7.0720 0.9214 6.9336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.02 -0.08 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 11 6 0.01 0.02 0.00 -0.00 -0.01 -0.00 -0.04 -0.06 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.02 0.00 14 6 -0.00 -0.00 -0.00 -0.03 -0.08 -0.00 0.01 0.01 0.00 15 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 -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 0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 -0.02 0.03 0.00 -0.02 0.03 0.00 22 1 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.03 -0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 1 -0.00 0.00 0.00 -0.02 0.03 0.00 0.00 -0.01 -0.00 28 1 -0.00 -0.00 -0.00 -0.05 -0.09 -0.00 0.01 0.02 0.00 29 1 0.00 0.00 0.00 0.34 0.91 0.00 -0.05 -0.13 -0.00 30 1 0.01 0.04 0.00 -0.05 -0.15 -0.00 -0.07 -0.25 -0.00 31 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.17 -0.28 -0.00 0.05 0.08 0.00 0.46 0.76 0.00 33 1 -0.25 0.90 0.00 -0.01 0.03 0.00 -0.09 0.30 0.00 34 1 0.00 -0.08 -0.00 0.00 -0.01 -0.00 0.00 -0.11 -0.00 35 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.05 0.03 -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 38 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 -- 3151.4294 3153.6461 3155.3707 Red. masses -- 1.0867 1.0881 1.0898 Frc consts -- 6.3586 6.3758 6.3931 IR Inten -- 11.1890 21.2346 15.5212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.05 0.03 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 4 6 0.00 -0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.00 8 1 -0.00 0.04 0.00 -0.00 0.01 0.00 -0.04 0.99 0.01 9 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.07 -0.04 -0.00 10 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.04 -0.07 -0.00 0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 21 1 -0.01 0.01 0.00 0.17 -0.28 -0.00 -0.00 0.00 0.00 22 1 -0.01 -0.02 -0.00 0.43 0.83 0.00 -0.00 -0.01 -0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 25 1 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 26 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 27 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 28 1 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 29 1 -0.00 -0.01 -0.00 0.01 0.04 0.00 0.00 0.00 0.00 30 1 -0.01 -0.04 -0.00 0.02 0.07 0.00 -0.00 -0.00 -0.00 31 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.04 0.07 0.00 0.03 0.06 0.00 -0.00 -0.00 0.00 33 1 -0.03 0.10 0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 34 1 -0.03 0.72 0.00 -0.00 0.01 0.00 -0.00 0.03 0.00 35 1 0.59 -0.33 0.00 0.02 -0.01 0.00 -0.08 0.04 -0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 38 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 103 104 105 A A A Frequencies -- 3156.8401 3168.2711 3168.6485 Red. masses -- 1.0873 1.0929 1.0902 Frc consts -- 6.3839 6.4636 6.4490 IR Inten -- 12.2424 27.3113 8.4922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.05 -0.03 0.00 0.03 -0.01 0.00 4 6 0.00 -0.00 -0.00 0.00 -0.05 -0.00 0.00 -0.03 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 8 1 -0.00 0.00 0.00 0.00 -0.08 -0.00 0.00 -0.04 -0.00 9 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 11 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.02 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.01 0.04 0.00 -0.02 -0.06 -0.00 14 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 15 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.02 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 17 6 0.03 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 20 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.02 0.00 21 1 -0.00 0.01 0.00 -0.06 0.10 0.00 0.12 -0.20 -0.00 22 1 0.01 0.01 0.00 0.04 0.08 0.00 -0.07 -0.14 -0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 -0.02 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.41 0.67 0.00 -0.03 0.04 0.00 0.05 -0.08 -0.00 28 1 -0.28 -0.54 -0.00 0.02 0.05 0.00 -0.04 -0.08 -0.00 29 1 -0.03 -0.08 -0.00 -0.02 -0.05 -0.00 0.04 0.10 0.00 30 1 0.01 0.03 0.00 -0.11 -0.41 -0.00 0.21 0.75 0.00 31 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.01 0.01 0.00 -0.06 -0.09 -0.00 0.13 0.21 0.00 33 1 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.02 0.07 0.00 34 1 -0.00 0.00 0.00 -0.02 0.60 0.00 -0.01 0.32 0.00 35 1 0.00 -0.00 0.00 -0.56 0.31 -0.00 -0.29 0.16 -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 -0.02 0.01 -0.01 -0.01 0.00 -0.00 38 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 106 107 108 A A A Frequencies -- 3173.2541 3182.7773 3220.0010 Red. masses -- 1.0935 1.0914 1.0927 Frc consts -- 6.4875 6.5141 6.6753 IR Inten -- 18.8414 12.9774 68.8759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 0.04 0.00 7 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 8 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.00 9 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.87 -0.48 -0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.06 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 0.04 -0.07 -0.00 0.00 -0.00 -0.00 21 1 -0.02 0.04 0.00 -0.47 0.77 0.00 -0.00 0.00 0.00 22 1 -0.02 -0.04 -0.00 0.14 0.26 0.00 0.00 0.00 0.00 23 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 -0.32 0.51 0.00 0.03 -0.05 -0.00 0.00 -0.00 -0.00 28 1 0.36 0.68 0.00 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 29 1 0.03 0.07 0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 30 1 0.04 0.14 0.00 0.08 0.28 0.00 0.00 0.01 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.02 0.03 0.00 0.03 0.05 0.00 0.00 0.01 0.00 33 1 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 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 38 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Molecular mass: 262.13577 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1121.747167 20673.621014 21773.021182 X 0.999995 0.003015 -0.000078 Y -0.003015 0.999995 -0.000133 Z 0.000077 0.000133 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07721 0.00419 0.00398 Rotational constants (GHZ): 1.60887 0.08730 0.08289 Zero-point vibrational energy 818394.4 (Joules/Mol) 195.60095 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.86 25.99 29.90 32.99 59.59 (Kelvin) 61.71 100.04 138.14 156.20 202.21 267.35 272.54 295.03 384.34 398.08 492.87 500.08 513.86 568.64 599.26 601.38 618.02 718.10 721.91 744.35 766.49 839.02 946.68 953.97 994.04 1023.69 1039.84 1079.53 1091.53 1134.61 1172.10 1199.00 1204.30 1211.69 1219.59 1249.61 1263.11 1295.18 1385.48 1387.50 1389.16 1404.91 1449.41 1452.19 1461.71 1470.84 1475.11 1493.49 1497.50 1527.17 1529.69 1575.64 1643.32 1652.83 1724.37 1736.04 1758.15 1772.25 1775.22 1777.71 1864.47 1876.43 1922.88 1932.79 1938.17 1951.16 1983.32 2034.95 2037.58 2078.51 2079.96 2136.41 2137.64 2142.01 2149.31 2150.85 2221.47 2226.92 2267.00 2296.88 2313.07 2350.61 2373.23 2378.08 2461.20 4345.36 4349.47 4414.62 4419.27 4459.87 4462.48 4472.62 4518.50 4523.60 4534.20 4537.39 4539.87 4541.99 4558.44 4558.98 4565.60 4579.31 4632.86 Zero-point correction= 0.311710 (Hartree/Particle) Thermal correction to Energy= 0.330842 Thermal correction to Enthalpy= 0.331786 Thermal correction to Gibbs Free Energy= 0.258392 Sum of electronic and zero-point Energies= -809.991855 Sum of electronic and thermal Energies= -809.972723 Sum of electronic and thermal Enthalpies= -809.971779 Sum of electronic and thermal Free Energies= -810.045173 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.606 70.834 154.472 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.591 Rotational 0.889 2.981 34.578 Vibrational 205.829 64.873 77.303 Vibration 1 0.593 1.987 7.947 Vibration 2 0.593 1.986 6.837 Vibration 3 0.593 1.986 6.558 Vibration 4 0.593 1.985 6.363 Vibration 5 0.594 1.981 5.190 Vibration 6 0.595 1.980 5.121 Vibration 7 0.598 1.969 4.167 Vibration 8 0.603 1.952 3.534 Vibration 9 0.606 1.942 3.294 Vibration 10 0.615 1.913 2.796 Vibration 11 0.632 1.859 2.269 Vibration 12 0.633 1.854 2.233 Vibration 13 0.640 1.833 2.087 Vibration 14 0.672 1.733 1.615 Vibration 15 0.678 1.717 1.554 Vibration 16 0.722 1.590 1.200 Vibration 17 0.725 1.580 1.177 Vibration 18 0.732 1.561 1.134 Vibration 19 0.762 1.480 0.980 Vibration 20 0.780 1.434 0.904 Vibration 21 0.781 1.431 0.899 Vibration 22 0.791 1.406 0.860 Vibration 23 0.855 1.252 0.660 Vibration 24 0.857 1.246 0.654 Vibration 25 0.872 1.212 0.616 Vibration 26 0.888 1.178 0.581 Vibration 27 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.140678-118 -118.851775 -273.666326 Total V=0 0.334750D+25 24.524721 56.470256 Vib (Bot) 0.104839-133 -133.979479 -308.499151 Vib (Bot) 1 0.200631D+02 1.302398 2.998883 Vib (Bot) 2 0.114691D+02 1.059528 2.439654 Vib (Bot) 3 0.996758D+01 0.998590 2.299338 Vib (Bot) 4 0.903360D+01 0.955861 2.200951 Vib (Bot) 5 0.499516D+01 0.698550 1.608470 Vib (Bot) 6 0.482324D+01 0.683339 1.573447 Vib (Bot) 7 0.296637D+01 0.472226 1.087340 Vib (Bot) 8 0.213909D+01 0.330229 0.760380 Vib (Bot) 9 0.188710D+01 0.275795 0.635041 Vib (Bot) 10 0.144659D+01 0.160344 0.369207 Vib (Bot) 11 0.107871D+01 0.032904 0.075764 Vib (Bot) 12 0.105681D+01 0.023996 0.055253 Vib (Bot) 13 0.970508D+00 -0.013001 -0.029935 Vib (Bot) 14 0.724525D+00 -0.139947 -0.322239 Vib (Bot) 15 0.696092D+00 -0.157334 -0.362274 Vib (Bot) 16 0.541169D+00 -0.266667 -0.614023 Vib (Bot) 17 0.531653D+00 -0.274372 -0.631764 Vib (Bot) 18 0.514172D+00 -0.288892 -0.665198 Vib (Bot) 19 0.452544D+00 -0.344339 -0.792870 Vib (Bot) 20 0.422695D+00 -0.373972 -0.861103 Vib (Bot) 21 0.420734D+00 -0.375992 -0.865753 Vib (Bot) 22 0.405778D+00 -0.391712 -0.901950 Vib (Bot) 23 0.329555D+00 -0.482072 -1.110011 Vib (Bot) 24 0.327047D+00 -0.485389 -1.117650 Vib (Bot) 25 0.312761D+00 -0.504788 -1.162316 Vib (Bot) 26 0.299437D+00 -0.523695 -1.205852 Vib (Bot) 27 0.260484D+00 -0.584218 -1.345212 Vib (V=0) 0.249469D+10 9.397017 21.637430 Vib (V=0) 1 0.205693D+02 1.313220 3.023802 Vib (V=0) 2 0.119800D+02 1.078455 2.483235 Vib (V=0) 3 0.104801D+02 1.020366 2.349480 Vib (V=0) 4 0.954742D+01 0.979886 2.256271 Vib (V=0) 5 0.552013D+01 0.741949 1.708401 Vib (V=0) 6 0.534909D+01 0.728280 1.676926 Vib (V=0) 7 0.350822D+01 0.545087 1.255108 Vib (V=0) 8 0.269675D+01 0.430840 0.992047 Vib (V=0) 9 0.245221D+01 0.389559 0.896992 Vib (V=0) 10 0.203056D+01 0.307616 0.708311 Vib (V=0) 11 0.168895D+01 0.227618 0.524109 Vib (V=0) 12 0.166912D+01 0.222488 0.512297 Vib (V=0) 13 0.159174D+01 0.201871 0.464825 Vib (V=0) 14 0.138030D+01 0.139975 0.322304 Vib (V=0) 15 0.135706D+01 0.132598 0.305317 Vib (V=0) 16 0.123679D+01 0.092297 0.212522 Vib (V=0) 17 0.122983D+01 0.089846 0.206878 Vib (V=0) 18 0.121720D+01 0.085361 0.196551 Vib (V=0) 19 0.117439D+01 0.069811 0.160745 Vib (V=0) 20 0.115473D+01 0.062480 0.143867 Vib (V=0) 21 0.115347D+01 0.062005 0.142771 Vib (V=0) 22 0.114394D+01 0.058402 0.134476 Vib (V=0) 23 0.109884D+01 0.040934 0.094253 Vib (V=0) 24 0.109746D+01 0.040389 0.093000 Vib (V=0) 25 0.108976D+01 0.037332 0.085959 Vib (V=0) 26 0.108281D+01 0.034551 0.079555 Vib (V=0) 27 0.106378D+01 0.026853 0.061832 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.166818D+09 8.222243 18.932415 Rotational 0.804379D+07 6.905461 15.900411 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000114 -0.000000253 0.000000681 2 6 -0.000000162 -0.000000228 -0.000002023 3 6 0.000001368 -0.000000268 0.000000405 4 6 0.000000475 0.000000800 -0.000001463 5 6 -0.000001077 -0.000000774 0.000003161 6 6 -0.000002570 0.000000753 -0.000001972 7 6 0.000000230 0.000000561 0.000000803 8 1 -0.000000398 -0.000000153 -0.000000215 9 1 0.000000185 -0.000000886 0.000000168 10 6 0.000000904 0.000000162 0.000001669 11 6 0.000001971 0.000000945 -0.000000301 12 6 0.000000731 -0.000000437 0.000000415 13 6 -0.000002116 -0.000000726 -0.000000405 14 6 0.000001804 -0.000000774 0.000001540 15 6 -0.000000419 0.000001099 -0.000003412 16 6 0.000000763 -0.000000102 -0.000000624 17 6 -0.000000558 -0.000000137 0.000001055 18 6 -0.000002547 -0.000000127 0.000000309 19 6 0.000002650 -0.000000263 0.000000277 20 6 -0.000000104 -0.000000410 0.000002926 21 1 0.000000565 0.000000364 -0.000000471 22 1 -0.000000140 0.000000343 0.000000284 23 6 0.000000882 0.000000037 -0.000000252 24 1 -0.000000080 0.000000345 0.000000243 25 1 -0.000000165 -0.000000166 0.000000278 26 1 0.000000047 -0.000000105 -0.000000249 27 1 -0.000000125 0.000000118 -0.000000526 28 1 -0.000000292 0.000000020 -0.000000301 29 1 -0.000000073 -0.000000330 -0.000000811 30 1 -0.000000176 0.000000522 0.000000956 31 8 -0.000001299 0.000000577 -0.000001817 32 1 -0.000000406 0.000000466 -0.000000226 33 1 0.000000033 -0.000000993 -0.000000187 34 1 0.000000164 0.000000063 0.000000467 35 1 0.000000164 -0.000000048 -0.000000001 36 1 -0.000000089 0.000000091 -0.000000129 37 1 0.000000100 -0.000000041 -0.000000097 38 1 -0.000000125 -0.000000046 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000000961 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002697 RMS 0.000000629 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 --- 0.00003 0.00003 0.00139 0.00187 0.00453 Eigenvalues --- 0.00524 0.01145 0.01498 0.01513 0.01615 Eigenvalues --- 0.01659 0.01697 0.01790 0.01990 0.02036 Eigenvalues --- 0.02057 0.02146 0.02184 0.02278 0.02362 Eigenvalues --- 0.02418 0.02479 0.02537 0.02603 0.02682 Eigenvalues --- 0.02694 0.02737 0.02754 0.02892 0.02954 Eigenvalues --- 0.04896 0.05634 0.05662 0.05831 0.05839 Eigenvalues --- 0.10838 0.11501 0.11539 0.11687 0.11712 Eigenvalues --- 0.12017 0.12095 0.12099 0.12153 0.12628 Eigenvalues --- 0.12876 0.12961 0.13292 0.13914 0.14024 Eigenvalues --- 0.14091 0.14395 0.14455 0.14689 0.16866 Eigenvalues --- 0.17141 0.18008 0.18488 0.18517 0.19498 Eigenvalues --- 0.19509 0.19761 0.19882 0.20028 0.20331 Eigenvalues --- 0.20700 0.22060 0.22576 0.28335 0.28755 Eigenvalues --- 0.30585 0.30692 0.31666 0.32257 0.32752 Eigenvalues --- 0.32774 0.33362 0.33449 0.33607 0.33984 Eigenvalues --- 0.34292 0.34374 0.34458 0.35070 0.35077 Eigenvalues --- 0.35134 0.35366 0.35393 0.35457 0.35538 Eigenvalues --- 0.35577 0.35909 0.36033 0.36481 0.40556 Eigenvalues --- 0.40910 0.41452 0.41602 0.44589 0.44933 Eigenvalues --- 0.45428 0.45645 0.50086 0.50217 0.51740 Eigenvalues --- 0.57338 0.74471 0.91934 Angle between quadratic step and forces= 85.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025209 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84560 -0.00000 0.00000 -0.00000 -0.00000 2.84560 R2 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 R3 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R4 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R5 2.63883 0.00000 0.00000 0.00001 0.00001 2.63884 R6 2.64209 0.00000 0.00000 -0.00000 -0.00000 2.64209 R7 2.61730 0.00000 0.00000 -0.00000 -0.00000 2.61730 R8 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R9 2.65986 0.00000 0.00000 0.00001 0.00001 2.65987 R10 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R11 2.65787 0.00000 0.00000 0.00000 0.00000 2.65787 R12 2.75500 -0.00000 0.00000 -0.00000 -0.00000 2.75500 R13 2.61870 0.00000 0.00000 0.00000 0.00000 2.61871 R14 2.03999 -0.00000 0.00000 -0.00000 -0.00000 2.03999 R15 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R16 2.56186 -0.00000 0.00000 -0.00000 -0.00000 2.56186 R17 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R18 2.78794 0.00000 0.00000 0.00000 0.00000 2.78794 R19 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R20 2.80681 0.00000 0.00000 0.00000 0.00000 2.80681 R21 2.32195 0.00000 0.00000 0.00000 0.00000 2.32195 R22 2.53696 -0.00000 0.00000 -0.00000 -0.00000 2.53696 R23 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R24 2.75454 -0.00000 0.00000 -0.00000 -0.00000 2.75454 R25 2.05441 0.00000 0.00000 0.00000 0.00000 2.05441 R26 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64664 R27 2.65566 0.00000 0.00000 0.00001 0.00001 2.65567 R28 2.62532 0.00000 0.00000 0.00000 0.00000 2.62532 R29 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R30 2.63354 0.00000 0.00000 -0.00000 -0.00000 2.63354 R31 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R32 2.64849 0.00000 0.00000 0.00001 0.00001 2.64850 R33 2.84625 -0.00000 0.00000 -0.00000 -0.00000 2.84624 R34 2.61289 -0.00000 0.00000 -0.00000 -0.00000 2.61289 R35 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R36 2.04663 0.00000 0.00000 0.00000 0.00000 2.04663 R37 2.06667 0.00000 0.00000 -0.00000 -0.00000 2.06666 R38 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R39 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06669 A1 1.93466 -0.00000 0.00000 -0.00000 -0.00000 1.93466 A2 1.94619 0.00000 0.00000 0.00000 0.00000 1.94619 A3 1.94345 0.00000 0.00000 0.00001 0.00001 1.94346 A4 1.87643 -0.00000 0.00000 -0.00001 -0.00001 1.87642 A5 1.87063 -0.00000 0.00000 0.00001 0.00001 1.87063 A6 1.88935 -0.00000 0.00000 0.00000 0.00000 1.88936 A7 2.11577 0.00000 0.00000 -0.00001 -0.00001 2.11576 A8 2.11130 0.00000 0.00000 0.00001 0.00001 2.11131 A9 2.05599 -0.00000 0.00000 -0.00000 -0.00000 2.05598 A10 2.10798 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A11 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A12 2.08669 0.00000 0.00000 0.00000 0.00000 2.08669 A13 2.12323 0.00000 0.00000 0.00001 0.00001 2.12324 A14 2.08084 -0.00000 0.00000 0.00000 0.00000 2.08084 A15 2.07911 -0.00000 0.00000 -0.00001 -0.00001 2.07911 A16 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A17 2.03125 0.00000 0.00000 -0.00000 -0.00000 2.03124 A18 2.20317 0.00000 0.00000 0.00001 0.00001 2.20318 A19 2.10295 -0.00000 0.00000 -0.00000 -0.00000 2.10295 A20 2.07502 -0.00000 0.00000 -0.00000 -0.00000 2.07502 A21 2.10521 0.00000 0.00000 0.00000 0.00000 2.10521 A22 2.12745 0.00000 0.00000 0.00000 0.00000 2.12745 A23 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08098 A24 2.07475 -0.00000 0.00000 -0.00000 -0.00000 2.07475 A25 2.37885 -0.00000 0.00000 -0.00001 -0.00001 2.37884 A26 1.93881 0.00000 0.00000 0.00000 0.00000 1.93881 A27 1.96552 0.00000 0.00000 0.00001 0.00001 1.96553 A28 2.31576 -0.00000 0.00000 -0.00000 -0.00000 2.31576 A29 1.99330 0.00000 0.00000 0.00001 0.00001 1.99331 A30 1.97413 0.00000 0.00000 -0.00000 -0.00000 1.97412 A31 1.99360 0.00000 0.00000 -0.00000 -0.00000 1.99360 A32 2.17882 0.00000 0.00000 0.00000 0.00000 2.17882 A33 2.11077 -0.00000 0.00000 -0.00000 -0.00000 2.11076 A34 2.11262 0.00000 0.00000 0.00000 0.00000 2.11262 A35 2.05155 0.00000 0.00000 0.00000 0.00000 2.05156 A36 2.11901 -0.00000 0.00000 -0.00001 -0.00001 2.11901 A37 2.23571 -0.00000 0.00000 -0.00000 -0.00000 2.23570 A38 2.02334 0.00000 0.00000 -0.00000 -0.00000 2.02334 A39 2.02414 0.00000 0.00000 0.00000 0.00000 2.02414 A40 2.07535 0.00000 0.00000 0.00001 0.00001 2.07536 A41 2.15720 -0.00000 0.00000 -0.00001 -0.00001 2.15719 A42 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 A43 2.11754 -0.00000 0.00000 0.00000 0.00000 2.11754 A44 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A45 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A46 2.11215 0.00000 0.00000 0.00000 0.00000 2.11216 A47 2.08482 -0.00000 0.00000 -0.00001 -0.00001 2.08481 A48 2.08621 0.00000 0.00000 0.00000 0.00000 2.08622 A49 2.05633 -0.00000 0.00000 -0.00000 -0.00000 2.05633 A50 2.12122 0.00000 0.00000 0.00001 0.00001 2.12122 A51 2.10564 -0.00000 0.00000 -0.00001 -0.00001 2.10563 A52 2.11836 -0.00000 0.00000 -0.00000 -0.00000 2.11836 A53 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A54 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A55 2.11135 0.00000 0.00000 0.00000 0.00000 2.11136 A56 2.09348 -0.00000 0.00000 -0.00001 -0.00001 2.09347 A57 2.07835 0.00000 0.00000 0.00000 0.00000 2.07836 A58 1.94029 0.00000 0.00000 0.00001 0.00001 1.94029 A59 1.94474 0.00000 0.00000 0.00000 0.00000 1.94474 A60 1.94026 -0.00000 0.00000 -0.00001 -0.00001 1.94026 A61 1.88316 -0.00000 0.00000 0.00000 0.00000 1.88316 A62 1.86917 0.00000 0.00000 0.00000 0.00000 1.86917 A63 1.88312 -0.00000 0.00000 -0.00001 -0.00001 1.88311 D1 -1.72242 0.00000 0.00000 0.00054 0.00054 -1.72188 D2 1.40137 -0.00000 0.00000 0.00053 0.00053 1.40190 D3 0.36754 -0.00000 0.00000 0.00052 0.00052 0.36807 D4 -2.79185 -0.00000 0.00000 0.00051 0.00051 -2.79134 D5 2.47993 0.00000 0.00000 0.00053 0.00053 2.48047 D6 -0.67947 0.00000 0.00000 0.00052 0.00052 -0.67895 D7 3.11953 -0.00000 0.00000 -0.00002 -0.00002 3.11951 D8 -0.02432 -0.00000 0.00000 -0.00002 -0.00002 -0.02434 D9 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D10 3.13453 0.00000 0.00000 -0.00001 -0.00001 3.13452 D11 -3.11924 -0.00000 0.00000 0.00002 0.00002 -3.11922 D12 0.02436 0.00000 0.00000 0.00003 0.00003 0.02439 D13 0.00514 -0.00000 0.00000 0.00001 0.00001 0.00514 D14 -3.13444 0.00000 0.00000 0.00002 0.00002 -3.13443 D15 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D16 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D17 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D18 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D19 0.00199 -0.00000 0.00000 0.00001 0.00001 0.00199 D20 3.14024 0.00000 0.00000 0.00002 0.00002 3.14026 D21 -3.13638 -0.00000 0.00000 0.00001 0.00001 -3.13637 D22 0.00187 0.00000 0.00000 0.00002 0.00002 0.00189 D23 -0.00169 -0.00000 0.00000 -0.00001 -0.00001 -0.00170 D24 3.13732 -0.00000 0.00000 -0.00003 -0.00003 3.13730 D25 -3.13957 -0.00000 0.00000 -0.00003 -0.00003 -3.13960 D26 -0.00056 -0.00000 0.00000 -0.00004 -0.00004 -0.00060 D27 3.14120 -0.00000 0.00000 -0.00015 -0.00015 3.14106 D28 0.00031 -0.00000 0.00000 -0.00011 -0.00011 0.00020 D29 -0.00407 -0.00000 0.00000 -0.00013 -0.00013 -0.00420 D30 3.13823 -0.00000 0.00000 -0.00010 -0.00010 3.13813 D31 -0.00191 0.00000 0.00000 0.00001 0.00001 -0.00190 D32 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D33 -3.14088 0.00000 0.00000 0.00002 0.00002 -3.14086 D34 -0.00129 0.00000 0.00000 0.00001 0.00001 -0.00128 D35 0.00003 0.00000 0.00000 0.00006 0.00006 0.00009 D36 -3.14114 0.00000 0.00000 0.00006 0.00006 -3.14108 D37 3.14091 0.00000 0.00000 0.00003 0.00003 3.14094 D38 -0.00026 0.00000 0.00000 0.00002 0.00002 -0.00023 D39 3.14151 -0.00000 0.00000 0.00010 0.00010 -3.14157 D40 -0.00028 -0.00000 0.00000 0.00011 0.00011 -0.00017 D41 -0.00050 0.00000 0.00000 0.00010 0.00010 -0.00040 D42 3.14089 0.00000 0.00000 0.00011 0.00011 3.14100 D43 3.14123 0.00000 0.00000 0.00010 0.00010 3.14133 D44 -0.00038 0.00000 0.00000 0.00011 0.00011 -0.00028 D45 -0.00017 0.00000 0.00000 0.00009 0.00009 -0.00007 D46 3.14140 0.00000 0.00000 0.00010 0.00010 3.14150 D47 3.14151 0.00000 0.00000 0.00002 0.00002 3.14153 D48 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00004 D49 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D50 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D51 3.14150 0.00000 0.00000 0.00009 0.00009 3.14159 D52 -0.00011 -0.00000 0.00000 0.00009 0.00009 -0.00002 D53 -0.00011 0.00000 0.00000 0.00008 0.00008 -0.00003 D54 3.14147 0.00000 0.00000 0.00008 0.00008 3.14155 D55 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 D56 -0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00003 D57 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D58 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14157 D59 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14157 D60 -0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D61 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D62 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D63 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D64 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D65 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D66 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D67 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D68 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14148 D69 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14156 D70 0.00008 0.00000 0.00000 0.00003 0.00003 0.00011 D71 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 D72 3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14156 D73 3.14151 -0.00000 0.00000 -0.00003 -0.00003 3.14149 D74 -0.00007 -0.00000 0.00000 -0.00004 -0.00004 -0.00011 D75 -2.10247 -0.00000 0.00000 -0.00025 -0.00025 -2.10272 D76 -0.00116 0.00000 0.00000 -0.00023 -0.00023 -0.00140 D77 2.10008 -0.00000 0.00000 -0.00025 -0.00025 2.09984 D78 1.03919 -0.00000 0.00000 -0.00023 -0.00023 1.03895 D79 3.14050 0.00000 0.00000 -0.00022 -0.00022 3.14028 D80 -1.04144 -0.00000 0.00000 -0.00023 -0.00023 -1.04167 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D82 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D83 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D84 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001385 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-4.652194D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5058 -DE/DX = 0.0 ! ! R2 R(1,36) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,37) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,38) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3964 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3981 -DE/DX = 0.0 ! ! R7 R(3,4) 1.385 -DE/DX = 0.0 ! ! R8 R(3,35) 1.0846 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R10 R(4,34) 1.0847 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4065 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4579 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3858 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,8) 1.085 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3557 -DE/DX = 0.0 ! ! R17 R(10,33) 1.0882 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4753 -DE/DX = 0.0 ! ! R19 R(11,32) 1.0854 -DE/DX = 0.0 ! ! R20 R(12,13) 1.4853 -DE/DX = 0.0 ! ! R21 R(12,31) 1.2287 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3425 -DE/DX = 0.0 ! ! R23 R(13,30) 1.0837 -DE/DX = 0.0 ! ! R24 R(14,15) 1.4576 -DE/DX = 0.0 ! ! R25 R(14,29) 1.0871 -DE/DX = 0.0 ! ! R26 R(15,16) 1.4005 -DE/DX = 0.0 ! ! R27 R(15,20) 1.4053 -DE/DX = 0.0 ! ! R28 R(16,17) 1.3893 -DE/DX = 0.0 ! ! R29 R(16,28) 1.0843 -DE/DX = 0.0 ! ! R30 R(17,18) 1.3936 -DE/DX = 0.0 ! ! R31 R(17,27) 1.0844 -DE/DX = 0.0 ! ! R32 R(18,19) 1.4015 -DE/DX = 0.0 ! ! R33 R(18,23) 1.5062 -DE/DX = 0.0 ! ! R34 R(19,20) 1.3827 -DE/DX = 0.0 ! ! R35 R(19,22) 1.085 -DE/DX = 0.0 ! ! R36 R(20,21) 1.083 -DE/DX = 0.0 ! ! R37 R(23,24) 1.0936 -DE/DX = 0.0 ! ! R38 R(23,25) 1.0906 -DE/DX = 0.0 ! ! R39 R(23,26) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,36) 110.8478 -DE/DX = 0.0 ! ! A2 A(2,1,37) 111.5085 -DE/DX = 0.0 ! ! A3 A(2,1,38) 111.3514 -DE/DX = 0.0 ! ! A4 A(36,1,37) 107.5117 -DE/DX = 0.0 ! ! A5 A(36,1,38) 107.1791 -DE/DX = 0.0 ! ! A6 A(37,1,38) 108.2519 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.2246 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9686 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.7993 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7781 -DE/DX = 0.0 ! ! A11 A(2,3,35) 119.6634 -DE/DX = 0.0 ! ! A12 A(4,3,35) 119.5583 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.6523 -DE/DX = 0.0 ! ! A14 A(3,4,34) 119.2231 -DE/DX = 0.0 ! ! A15 A(5,4,34) 119.1243 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.3855 -DE/DX = 0.0 ! ! A17 A(4,5,10) 116.3818 -DE/DX = 0.0 ! ! A18 A(6,5,10) 126.2324 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.4903 -DE/DX = 0.0 ! ! A20 A(5,6,9) 118.8898 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.6197 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.8937 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.2317 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.8745 -DE/DX = 0.0 ! ! A25 A(5,10,11) 136.2982 -DE/DX = 0.0 ! ! A26 A(5,10,33) 111.0856 -DE/DX = 0.0 ! ! A27 A(11,10,33) 112.6162 -DE/DX = 0.0 ! ! A28 A(10,11,12) 132.6832 -DE/DX = 0.0 ! ! A29 A(10,11,32) 114.2077 -DE/DX = 0.0 ! ! A30 A(12,11,32) 113.1091 -DE/DX = 0.0 ! ! A31 A(11,12,13) 114.2249 -DE/DX = 0.0 ! ! A32 A(11,12,31) 124.8371 -DE/DX = 0.0 ! ! A33 A(13,12,31) 120.9379 -DE/DX = 0.0 ! ! A34 A(12,13,14) 121.0441 -DE/DX = 0.0 ! ! A35 A(12,13,30) 117.5453 -DE/DX = 0.0 ! ! A36 A(14,13,30) 121.4105 -DE/DX = 0.0 ! ! A37 A(13,14,15) 128.0965 -DE/DX = 0.0 ! ! A38 A(13,14,29) 115.929 -DE/DX = 0.0 ! ! A39 A(15,14,29) 115.9744 -DE/DX = 0.0 ! ! A40 A(14,15,16) 118.909 -DE/DX = 0.0 ! ! A41 A(14,15,20) 123.5982 -DE/DX = 0.0 ! ! A42 A(16,15,20) 117.4929 -DE/DX = 0.0 ! ! A43 A(15,16,17) 121.3258 -DE/DX = 0.0 ! ! A44 A(15,16,28) 119.0536 -DE/DX = 0.0 ! ! A45 A(17,16,28) 119.6206 -DE/DX = 0.0 ! ! A46 A(16,17,18) 121.0175 -DE/DX = 0.0 ! ! A47 A(16,17,27) 119.4512 -DE/DX = 0.0 ! ! A48 A(18,17,27) 119.5312 -DE/DX = 0.0 ! ! A49 A(17,18,19) 117.8191 -DE/DX = 0.0 ! ! A50 A(17,18,23) 121.5367 -DE/DX = 0.0 ! ! A51 A(19,18,23) 120.6442 -DE/DX = 0.0 ! ! A52 A(18,19,20) 121.3731 -DE/DX = 0.0 ! ! A53 A(18,19,22) 119.3065 -DE/DX = 0.0 ! ! A54 A(20,19,22) 119.3205 -DE/DX = 0.0 ! ! A55 A(15,20,19) 120.9716 -DE/DX = 0.0 ! ! A56 A(15,20,21) 119.9476 -DE/DX = 0.0 ! ! A57 A(19,20,21) 119.0808 -DE/DX = 0.0 ! ! A58 A(18,23,24) 111.1704 -DE/DX = 0.0 ! ! A59 A(18,23,25) 111.4252 -DE/DX = 0.0 ! ! A60 A(18,23,26) 111.169 -DE/DX = 0.0 ! ! A61 A(24,23,25) 107.8969 -DE/DX = 0.0 ! ! A62 A(24,23,26) 107.0956 -DE/DX = 0.0 ! ! A63 A(25,23,26) 107.8946 -DE/DX = 0.0 ! ! D1 D(36,1,2,3) -98.6872 -DE/DX = 0.0 ! ! D2 D(36,1,2,7) 80.2926 -DE/DX = 0.0 ! ! D3 D(37,1,2,3) 21.0588 -DE/DX = 0.0 ! ! D4 D(37,1,2,7) -159.9614 -DE/DX = 0.0 ! ! D5 D(38,1,2,3) 142.0896 -DE/DX = 0.0 ! ! D6 D(38,1,2,7) -38.9305 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.7359 -DE/DX = 0.0 ! ! D8 D(1,2,3,35) -1.3935 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.2752 -DE/DX = 0.0 ! ! D10 D(7,2,3,35) 179.5954 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -178.7194 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 1.3957 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.2944 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.5905 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0754 -DE/DX = 0.0 ! ! D16 D(2,3,4,34) 179.8903 -DE/DX = 0.0 ! ! D17 D(35,3,4,5) -179.7954 -DE/DX = 0.0 ! ! D18 D(35,3,4,34) 0.0196 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.1138 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.9224 -DE/DX = 0.0 ! ! D21 D(34,4,5,6) -179.7013 -DE/DX = 0.0 ! ! D22 D(34,4,5,10) 0.1072 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0968 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.7552 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.8842 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.0322 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 179.9777 -DE/DX = 0.0 ! ! D28 D(4,5,10,33) 0.0179 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) -0.233 -DE/DX = 0.0 ! ! D30 D(6,5,10,33) 179.8072 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.1094 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 179.7758 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) -179.9589 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.0736 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) 0.0018 -DE/DX = 0.0 ! ! D36 D(5,10,11,32) -179.974 -DE/DX = 0.0 ! ! D37 D(33,10,11,12) 179.9611 -DE/DX = 0.0 ! ! D38 D(33,10,11,32) -0.0146 -DE/DX = 0.0 ! ! D39 D(10,11,12,13) -180.0046 -DE/DX = 0.0 ! ! D40 D(10,11,12,31) -0.0162 -DE/DX = 0.0 ! ! D41 D(32,11,12,13) -0.0286 -DE/DX = 0.0 ! ! D42 D(32,11,12,31) 179.9597 -DE/DX = 0.0 ! ! D43 D(11,12,13,14) 179.9792 -DE/DX = 0.0 ! ! D44 D(11,12,13,30) -0.022 -DE/DX = 0.0 ! ! D45 D(31,12,13,14) -0.0096 -DE/DX = 0.0 ! ! D46 D(31,12,13,30) 179.9892 -DE/DX = 0.0 ! ! D47 D(12,13,14,15) 179.9954 -DE/DX = 0.0 ! ! D48 D(12,13,14,29) -0.0036 -DE/DX = 0.0 ! ! D49 D(30,13,14,15) -0.0034 -DE/DX = 0.0 ! ! D50 D(30,13,14,29) 179.9976 -DE/DX = 0.0 ! ! D51 D(13,14,15,16) 179.9945 -DE/DX = 0.0 ! ! D52 D(13,14,15,20) -0.0061 -DE/DX = 0.0 ! ! D53 D(29,14,15,16) -0.0066 -DE/DX = 0.0 ! ! D54 D(29,14,15,20) 179.9929 -DE/DX = 0.0 ! ! D55 D(14,15,16,17) 179.9998 -DE/DX = 0.0 ! ! D56 D(14,15,16,28) -0.0009 -DE/DX = 0.0 ! ! D57 D(20,15,16,17) 0.0003 -DE/DX = 0.0 ! ! D58 D(20,15,16,28) 179.9996 -DE/DX = 0.0 ! ! D59 D(14,15,20,19) -179.9994 -DE/DX = 0.0 ! ! D60 D(14,15,20,21) -0.0001 -DE/DX = 0.0 ! ! D61 D(16,15,20,19) 0.0 -DE/DX = 0.0 ! ! D62 D(16,15,20,21) -180.0006 -DE/DX = 0.0 ! ! D63 D(15,16,17,18) -0.001 -DE/DX = 0.0 ! ! D64 D(15,16,17,27) 179.9992 -DE/DX = 0.0 ! ! D65 D(28,16,17,18) 179.9998 -DE/DX = 0.0 ! ! D66 D(28,16,17,27) -0.0001 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 0.0012 -DE/DX = 0.0 ! ! D68 D(16,17,18,23) -179.995 -DE/DX = 0.0 ! ! D69 D(27,17,18,19) -179.9989 -DE/DX = 0.0 ! ! D70 D(27,17,18,23) 0.0048 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -0.0008 -DE/DX = 0.0 ! ! D72 D(17,18,19,22) 179.9995 -DE/DX = 0.0 ! ! D73 D(23,18,19,20) 179.9954 -DE/DX = 0.0 ! ! D74 D(23,18,19,22) -0.0043 -DE/DX = 0.0 ! ! D75 D(17,18,23,24) -120.4629 -DE/DX = 0.0 ! ! D76 D(17,18,23,25) -0.0665 -DE/DX = 0.0 ! ! D77 D(17,18,23,26) 120.326 -DE/DX = 0.0 ! ! D78 D(19,18,23,24) 59.541 -DE/DX = 0.0 ! ! D79 D(19,18,23,25) 179.9373 -DE/DX = 0.0 ! ! D80 D(19,18,23,26) -59.6701 -DE/DX = 0.0 ! ! D81 D(18,19,20,15) 0.0002 -DE/DX = 0.0 ! ! D82 D(18,19,20,21) -179.9992 -DE/DX = 0.0 ! ! D83 D(22,19,20,15) -180.0001 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) 0.0005 -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 0.775961D+00 0.197230D+01 0.657887D+01 x 0.137214D+00 0.348764D+00 0.116335D+01 y 0.133766D-02 0.340000D-02 0.113412D-01 z 0.763732D+00 0.194121D+01 0.647519D+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 0.294139D+03 0.435869D+02 0.484970D+02 aniso 0.366322D+03 0.542834D+02 0.603984D+02 xx 0.360659D+03 0.534442D+02 0.594647D+02 yx -0.165219D+01 -0.244829D+00 -0.272409D+00 yy 0.126708D+03 0.187762D+02 0.208913D+02 zx -0.152986D+03 -0.226701D+02 -0.252239D+02 zy -0.168542D+01 -0.249753D+00 -0.277888D+00 zz 0.395050D+03 0.585404D+02 0.651349D+02 ---------------------------------------------------------------------- Dipole orientation: 6 1.03226005 0.08106864 0.01246922 6 0.05814144 -0.00270902 2.68483166 6 1.71008815 -0.06139717 4.74178615 6 0.79529501 -0.08869032 7.19386203 6 -1.81373616 -0.06167439 7.71066445 6 -3.47104114 -0.01025591 5.63341422 6 -2.53559769 0.01606301 3.18763138 1 -3.85888274 0.04867382 1.62173125 1 -5.48184512 0.00371306 5.97699393 6 -2.53554735 -0.09827112 10.36917540 6 -4.72877919 -0.09045539 11.69310476 6 -7.40562843 -0.03880562 10.91566766 6 -9.22585754 -0.05078278 13.05220361 6 -11.72856577 -0.00724790 12.63900388 6 -13.75877727 -0.01144642 14.50064561 6 -16.26725130 0.04011561 13.65824535 6 -18.27530451 0.03866824 15.34940214 6 -17.85978627 -0.01434923 17.94941232 6 -15.35196284 -0.06603032 18.79951506 6 -13.34726660 -0.06479677 17.12368412 1 -11.43719157 -0.10574701 17.85758904 1 -14.97602166 -0.10788561 20.81466806 6 -20.02012831 -0.01672565 19.80252736 1 -19.92671304 1.62078332 21.05988293 1 -21.84035573 0.02920701 18.83691549 1 -19.97716994 -1.70290464 20.99673802 1 -20.19516853 0.07943442 14.63396253 1 -16.63977468 0.08192009 11.64378649 1 -12.31333085 0.03656944 10.67006079 1 -8.45808068 -0.09589419 14.95025139 8 -8.14723671 0.01095881 8.71589886 1 -4.48237171 -0.12897977 13.72899910 1 -0.87780741 -0.14189549 11.58536371 1 2.12132612 -0.13774619 8.75617313 1 3.73356410 -0.08995200 4.41717727 1 1.00531653 2.01553179 -0.72074569 1 2.97489118 -0.60031321 -0.10581494 1 -0.13246164 -1.06480974 -1.24805903 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.775961D+00 0.197230D+01 0.657887D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.775961D+00 0.197230D+01 0.657887D+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 0.294139D+03 0.435869D+02 0.484970D+02 aniso 0.366322D+03 0.542834D+02 0.603984D+02 xx 0.414988D+03 0.614948D+02 0.684222D+02 yx -0.102627D+01 -0.152078D+00 -0.169209D+00 yy 0.126715D+03 0.187772D+02 0.208925D+02 zx -0.149405D+03 -0.221396D+02 -0.246336D+02 zy -0.234289D+01 -0.347181D+00 -0.386291D+00 zz 0.340714D+03 0.504887D+02 0.561762D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C19H18O1\ESSELMAN\18-Ma y-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C19H18O trans cis dialdol product C1\\0,1\C,0.538800446 2,0.042827069,-0.0901734953\C,0.2815162338,0.0010109267,1.3929220149\C ,1.3343975654,-0.0283033291,2.3097326215\C,1.0873943526,-0.0404349757, 3.6724917774\C,-0.2231304299,-0.0254552308,4.1857777447\C,-1.280701143 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THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 8 hours 42 minutes 38.6 seconds. Elapsed time: 0 days 0 hours 32 minutes 48.7 seconds. File lengths (MBytes): RWF= 1304 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 13:47:13 2025.