Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/313499/Gau-2668.inp" -scrdir="/scratch/webmo-13362/313499/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2669. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 16-Nov-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; ----------------------------------------- C15H22O2 3,5-di-tert-butylsalicylaldehyde ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 C 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 14 B18 15 A17 16 D16 0 O 19 B19 14 A18 15 D17 0 H 20 B20 19 A19 14 D18 0 C 18 B21 19 A20 14 D19 0 O 22 B22 18 A21 19 D20 0 H 22 B23 18 A22 19 D21 0 H 17 B24 18 A23 19 D22 0 C 16 B25 17 A24 18 D23 0 C 26 B26 16 A25 17 D24 0 H 27 B27 26 A26 16 D25 0 H 27 B28 26 A27 16 D26 0 H 27 B29 26 A28 16 D27 0 C 26 B30 27 A29 28 D28 0 H 31 B31 26 A30 27 D29 0 H 31 B32 26 A31 27 D30 0 H 31 B33 26 A32 27 D31 0 C 26 B34 27 A33 28 D32 0 H 35 B35 26 A34 27 D33 0 H 35 B36 26 A35 27 D34 0 H 35 B37 26 A36 27 D35 0 H 15 B38 14 A37 19 D36 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.09 B11 1.09 B12 1.09 B13 1.54 B14 1.4245 B15 1.4245 B16 1.4245 B17 1.4245 B18 1.4245 B19 1.5 B20 1.05 B21 1.54 B22 1.275 B23 1.09 B24 1.09 B25 1.54 B26 1.54 B27 1.09 B28 1.09 B29 1.09 B30 1.54 B31 1.09 B32 1.09 B33 1.09 B34 1.54 B35 1.09 B36 1.09 B37 1.09 B38 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 120. A25 109.47122 A26 109.47122 A27 109.47122 A28 109.47122 A29 109.47122 A30 109.47122 A31 109.47122 A32 109.47122 A33 109.47122 A34 109.47122 A35 109.47122 A36 109.47122 A37 120. D1 120. D2 -120. D3 -180. D4 -180. D5 -60. D6 60. D7 60. D8 180. D9 -60. D10 60. D11 -60. D12 180. D13 -180. D14 0. D15 0. D16 0. D17 -180. D18 -180. D19 180. D20 0. D21 -180. D22 -180. D23 -180. D24 180. D25 -60. D26 60. D27 -180. D28 180. D29 180. D30 -60. D31 60. D32 60. D33 180. D34 -60. D35 60. D36 180. 24 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(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.54 estimate D2E/DX2 ! ! R4 R(1,14) 1.54 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.09 estimate D2E/DX2 ! ! R9 R(6,8) 1.09 estimate D2E/DX2 ! ! R10 R(6,9) 1.09 estimate D2E/DX2 ! ! R11 R(10,11) 1.09 estimate D2E/DX2 ! ! R12 R(10,12) 1.09 estimate D2E/DX2 ! ! R13 R(10,13) 1.09 estimate D2E/DX2 ! ! R14 R(14,15) 1.4245 estimate D2E/DX2 ! ! R15 R(14,19) 1.4245 estimate D2E/DX2 ! ! R16 R(15,16) 1.4245 estimate D2E/DX2 ! ! R17 R(15,39) 1.09 estimate D2E/DX2 ! ! R18 R(16,17) 1.4245 estimate D2E/DX2 ! ! R19 R(16,26) 1.54 estimate D2E/DX2 ! ! R20 R(17,18) 1.4245 estimate D2E/DX2 ! ! R21 R(17,25) 1.09 estimate D2E/DX2 ! ! R22 R(18,19) 1.4245 estimate D2E/DX2 ! ! R23 R(18,22) 1.54 estimate D2E/DX2 ! ! R24 R(19,20) 1.5 estimate D2E/DX2 ! ! R25 R(20,21) 1.05 estimate D2E/DX2 ! ! R26 R(22,23) 1.275 estimate D2E/DX2 ! ! R27 R(22,24) 1.09 estimate D2E/DX2 ! ! R28 R(26,27) 1.54 estimate D2E/DX2 ! ! R29 R(26,31) 1.54 estimate D2E/DX2 ! ! R30 R(26,35) 1.54 estimate D2E/DX2 ! ! R31 R(27,28) 1.09 estimate D2E/DX2 ! ! R32 R(27,29) 1.09 estimate D2E/DX2 ! ! R33 R(27,30) 1.09 estimate D2E/DX2 ! ! R34 R(31,32) 1.09 estimate D2E/DX2 ! ! R35 R(31,33) 1.09 estimate D2E/DX2 ! ! R36 R(31,34) 1.09 estimate D2E/DX2 ! ! R37 R(35,36) 1.09 estimate D2E/DX2 ! ! R38 R(35,37) 1.09 estimate D2E/DX2 ! ! R39 R(35,38) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 120.0 estimate D2E/DX2 ! ! A26 A(1,14,19) 120.0 estimate D2E/DX2 ! ! A27 A(15,14,19) 120.0 estimate D2E/DX2 ! ! A28 A(14,15,16) 120.0 estimate D2E/DX2 ! ! A29 A(14,15,39) 120.0 estimate D2E/DX2 ! ! A30 A(16,15,39) 120.0 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A32 A(15,16,26) 120.0 estimate D2E/DX2 ! ! A33 A(17,16,26) 120.0 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.0 estimate D2E/DX2 ! ! A35 A(16,17,25) 120.0 estimate D2E/DX2 ! ! A36 A(18,17,25) 120.0 estimate D2E/DX2 ! ! A37 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A38 A(17,18,22) 120.0 estimate D2E/DX2 ! ! A39 A(19,18,22) 120.0 estimate D2E/DX2 ! ! A40 A(14,19,18) 120.0 estimate D2E/DX2 ! ! A41 A(14,19,20) 120.0 estimate D2E/DX2 ! ! A42 A(18,19,20) 120.0 estimate D2E/DX2 ! ! A43 A(19,20,21) 120.0 estimate D2E/DX2 ! ! A44 A(18,22,23) 120.0 estimate D2E/DX2 ! ! A45 A(18,22,24) 120.0 estimate D2E/DX2 ! ! A46 A(23,22,24) 120.0 estimate D2E/DX2 ! ! A47 A(16,26,27) 109.4712 estimate D2E/DX2 ! ! A48 A(16,26,31) 109.4712 estimate D2E/DX2 ! ! A49 A(16,26,35) 109.4712 estimate D2E/DX2 ! ! A50 A(27,26,31) 109.4712 estimate D2E/DX2 ! ! A51 A(27,26,35) 109.4712 estimate D2E/DX2 ! ! A52 A(31,26,35) 109.4712 estimate D2E/DX2 ! ! A53 A(26,27,28) 109.4712 estimate D2E/DX2 ! ! A54 A(26,27,29) 109.4712 estimate D2E/DX2 ! ! A55 A(26,27,30) 109.4712 estimate D2E/DX2 ! ! A56 A(28,27,29) 109.4712 estimate D2E/DX2 ! ! A57 A(28,27,30) 109.4712 estimate D2E/DX2 ! ! A58 A(29,27,30) 109.4712 estimate D2E/DX2 ! ! A59 A(26,31,32) 109.4712 estimate D2E/DX2 ! ! A60 A(26,31,33) 109.4712 estimate D2E/DX2 ! ! A61 A(26,31,34) 109.4712 estimate D2E/DX2 ! ! A62 A(32,31,33) 109.4712 estimate D2E/DX2 ! ! A63 A(32,31,34) 109.4712 estimate D2E/DX2 ! ! A64 A(33,31,34) 109.4712 estimate D2E/DX2 ! ! A65 A(26,35,36) 109.4712 estimate D2E/DX2 ! ! A66 A(26,35,37) 109.4712 estimate D2E/DX2 ! ! A67 A(26,35,38) 109.4712 estimate D2E/DX2 ! ! A68 A(36,35,37) 109.4712 estimate D2E/DX2 ! ! A69 A(36,35,38) 109.4712 estimate D2E/DX2 ! ! A70 A(37,35,38) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 180.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 60.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 180.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -60.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 60.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 180.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(2,1,14,19) 0.0 estimate D2E/DX2 ! ! D30 D(6,1,14,15) -60.0 estimate D2E/DX2 ! ! D31 D(6,1,14,19) 120.0 estimate D2E/DX2 ! ! D32 D(10,1,14,15) 60.0 estimate D2E/DX2 ! ! D33 D(10,1,14,19) -120.0 estimate D2E/DX2 ! ! D34 D(1,14,15,16) 180.0 estimate D2E/DX2 ! ! D35 D(1,14,15,39) 0.0 estimate D2E/DX2 ! ! D36 D(19,14,15,16) 0.0 estimate D2E/DX2 ! ! D37 D(19,14,15,39) 180.0 estimate D2E/DX2 ! ! D38 D(1,14,19,18) 180.0 estimate D2E/DX2 ! ! D39 D(1,14,19,20) 0.0 estimate D2E/DX2 ! ! D40 D(15,14,19,18) 0.0 estimate D2E/DX2 ! ! D41 D(15,14,19,20) 180.0 estimate D2E/DX2 ! ! D42 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D43 D(14,15,16,26) 180.0 estimate D2E/DX2 ! ! D44 D(39,15,16,17) 180.0 estimate D2E/DX2 ! ! D45 D(39,15,16,26) 0.0 estimate D2E/DX2 ! ! D46 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D47 D(15,16,17,25) 180.0 estimate D2E/DX2 ! ! D48 D(26,16,17,18) -180.0 estimate D2E/DX2 ! ! D49 D(26,16,17,25) 0.0 estimate D2E/DX2 ! ! D50 D(15,16,26,27) 0.0 estimate D2E/DX2 ! ! D51 D(15,16,26,31) 120.0 estimate D2E/DX2 ! ! D52 D(15,16,26,35) -120.0 estimate D2E/DX2 ! ! D53 D(17,16,26,27) 180.0 estimate D2E/DX2 ! ! D54 D(17,16,26,31) -60.0 estimate D2E/DX2 ! ! D55 D(17,16,26,35) 60.0 estimate D2E/DX2 ! ! D56 D(16,17,18,19) 0.0 estimate D2E/DX2 ! ! D57 D(16,17,18,22) 180.0 estimate D2E/DX2 ! ! D58 D(25,17,18,19) 180.0 estimate D2E/DX2 ! ! D59 D(25,17,18,22) 0.0 estimate D2E/DX2 ! ! D60 D(17,18,19,14) 0.0 estimate D2E/DX2 ! ! D61 D(17,18,19,20) -180.0 estimate D2E/DX2 ! ! D62 D(22,18,19,14) 180.0 estimate D2E/DX2 ! ! D63 D(22,18,19,20) 0.0 estimate D2E/DX2 ! ! D64 D(17,18,22,23) 180.0 estimate D2E/DX2 ! ! D65 D(17,18,22,24) 0.0 estimate D2E/DX2 ! ! D66 D(19,18,22,23) 0.0 estimate D2E/DX2 ! ! D67 D(19,18,22,24) -180.0 estimate D2E/DX2 ! ! D68 D(14,19,20,21) 180.0 estimate D2E/DX2 ! ! D69 D(18,19,20,21) 0.0 estimate D2E/DX2 ! ! D70 D(16,26,27,28) -60.0 estimate D2E/DX2 ! ! D71 D(16,26,27,29) 60.0 estimate D2E/DX2 ! ! D72 D(16,26,27,30) 180.0 estimate D2E/DX2 ! ! D73 D(31,26,27,28) 180.0 estimate D2E/DX2 ! ! D74 D(31,26,27,29) -60.0 estimate D2E/DX2 ! ! D75 D(31,26,27,30) 60.0 estimate D2E/DX2 ! ! D76 D(35,26,27,28) 60.0 estimate D2E/DX2 ! ! D77 D(35,26,27,29) 180.0 estimate D2E/DX2 ! ! D78 D(35,26,27,30) -60.0 estimate D2E/DX2 ! ! D79 D(16,26,31,32) 60.0 estimate D2E/DX2 ! ! D80 D(16,26,31,33) 180.0 estimate D2E/DX2 ! ! D81 D(16,26,31,34) -60.0 estimate D2E/DX2 ! ! D82 D(27,26,31,32) 180.0 estimate D2E/DX2 ! ! D83 D(27,26,31,33) -60.0 estimate D2E/DX2 ! ! D84 D(27,26,31,34) 60.0 estimate D2E/DX2 ! ! D85 D(35,26,31,32) -60.0 estimate D2E/DX2 ! ! D86 D(35,26,31,33) 60.0 estimate D2E/DX2 ! ! D87 D(35,26,31,34) 180.0 estimate D2E/DX2 ! ! D88 D(16,26,35,36) -60.0 estimate D2E/DX2 ! ! D89 D(16,26,35,37) 60.0 estimate D2E/DX2 ! ! D90 D(16,26,35,38) 180.0 estimate D2E/DX2 ! ! D91 D(27,26,35,36) 180.0 estimate D2E/DX2 ! ! D92 D(27,26,35,37) -60.0 estimate D2E/DX2 ! ! D93 D(27,26,35,38) 60.0 estimate D2E/DX2 ! ! D94 D(31,26,35,36) 60.0 estimate D2E/DX2 ! ! D95 D(31,26,35,37) 180.0 estimate D2E/DX2 ! ! D96 D(31,26,35,38) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 215 maximum allowed number of steps= 234. 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 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 1 0 -1.451926 0.000000 -1.603333 8 1 0 -1.965757 -0.889981 -0.150000 9 1 0 -1.965757 0.889981 -0.150000 10 6 0 0.725963 -1.257405 -0.513333 11 1 0 0.725963 -1.257405 -1.603333 12 1 0 1.753625 -1.257405 -0.150000 13 1 0 0.212132 -2.147386 -0.150000 14 6 0 0.725963 1.257405 -0.513333 15 6 0 0.856112 1.482829 -1.913849 16 6 0 1.527628 2.645929 -2.388683 17 6 0 2.068994 3.583603 -1.463000 18 6 0 1.938845 3.358179 -0.062484 19 6 0 1.267330 2.195079 0.412349 20 8 0 1.130283 1.957707 1.887094 21 1 0 1.529324 2.648868 2.569416 22 6 0 2.524107 4.371881 0.938254 23 8 0 2.407617 4.170115 2.191787 24 1 0 3.037938 5.261862 0.574921 25 1 0 2.582825 4.473585 -1.826333 26 6 0 1.668329 2.889631 -3.902754 27 6 0 1.001490 1.734631 -4.672754 28 1 0 1.486450 0.794645 -4.409430 29 1 0 -0.055042 1.684626 -4.409430 30 1 0 1.101077 1.907122 -5.744402 31 6 0 0.983156 4.217685 -4.274790 32 1 0 1.455139 5.035185 -3.729790 33 1 0 1.082743 4.390175 -5.346438 34 1 0 -0.073377 4.167680 -4.011466 35 6 0 3.161044 2.960280 -4.274790 36 1 0 3.633028 3.777780 -3.729790 37 1 0 3.646005 2.020294 -4.011466 38 1 0 3.260632 3.132771 -5.346438 39 1 0 0.441869 0.765339 -2.622164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 H 2.163046 3.462461 4.294772 3.737486 3.737486 8 H 2.163046 2.740870 3.737486 3.080996 2.514809 9 H 2.163046 2.740870 3.737486 2.514809 3.080996 10 C 1.540000 2.514809 2.740870 3.462461 2.740870 11 H 2.163046 3.462461 3.737486 4.294772 3.737486 12 H 2.163046 2.740870 2.514809 3.737486 3.080996 13 H 2.163046 2.740870 3.080996 3.737486 2.514809 14 C 1.540000 2.514809 2.740870 2.740870 3.462461 15 C 2.567982 3.854969 4.098670 4.098670 4.698708 16 C 3.878194 4.976860 5.066785 5.066785 5.923818 17 C 4.389000 5.112823 5.025812 5.025812 6.165724 18 C 3.878194 4.195765 3.996506 3.996506 5.284593 19 C 2.567982 2.774184 2.664366 2.664366 3.861757 20 O 2.944704 2.287057 1.960462 1.960462 3.288267 21 H 3.994650 3.227233 2.777018 2.777018 4.140242 22 C 5.134665 5.083951 4.720601 4.720601 6.152044 23 O 5.290596 4.859146 4.401970 4.401970 5.850011 24 H 6.103015 6.152044 5.787321 5.787321 7.226681 25 H 5.479000 6.165724 6.028425 6.028425 7.229629 26 C 5.134665 6.384110 6.516984 6.516984 7.263466 27 C 5.083951 6.527652 6.801070 6.801070 7.240837 28 H 4.720601 6.183584 6.379101 6.622779 6.833014 29 H 4.720601 6.183584 6.622779 6.379101 6.833014 30 H 6.152044 7.609993 7.882281 7.882281 8.301781 31 C 6.085169 7.250327 7.480645 7.175220 8.154657 32 H 6.432872 7.432442 7.567556 7.265785 8.409311 33 H 7.002169 8.238264 8.475603 8.207289 9.109791 34 H 5.785050 6.942169 7.318927 6.776589 7.794792 35 C 6.085169 7.250327 7.175220 7.480645 8.154657 36 H 6.432872 7.432442 7.265785 7.567556 8.409311 37 H 5.785050 6.942169 6.776589 7.318927 7.794792 38 H 7.002169 8.238264 8.207289 8.475603 9.109791 39 H 2.767081 4.254950 4.626989 4.626989 4.912593 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 C 2.514809 2.740870 2.740870 3.462461 0.000000 11 H 2.740870 2.514809 3.080996 3.737486 1.090000 12 H 3.462461 3.737486 3.737486 4.294772 1.090000 13 H 2.740870 3.080996 2.514809 3.737486 1.090000 14 C 2.514809 2.740870 3.462461 2.740870 2.514809 15 C 3.080141 2.760841 4.087094 3.380174 3.080141 16 C 4.404045 4.061459 5.451431 4.505418 4.404045 17 C 5.112823 5.025812 6.165724 5.025812 5.112823 18 C 4.793533 5.014869 5.770654 4.620127 4.793533 19 C 3.615192 4.034316 4.504074 3.531624 3.615192 20 O 4.032675 4.762720 4.673815 3.856845 4.032675 21 H 5.040605 5.772018 5.668709 4.764924 5.040605 22 C 6.085169 6.432872 7.002169 5.785050 6.085169 23 O 6.293139 6.832925 7.086250 5.947238 6.293139 24 H 7.002169 7.251956 7.962892 6.683997 7.002169 25 H 6.165724 6.028425 7.229629 6.028425 6.165724 26 C 5.438211 4.834594 6.447885 5.593599 5.438211 27 C 5.131177 4.295293 6.012358 5.474787 5.131177 28 H 4.944197 4.140012 5.735717 5.483573 4.468649 29 H 4.468649 3.558571 5.331246 4.735508 4.944197 30 H 6.125277 5.225265 6.966103 6.460447 6.125277 31 C 6.153620 5.554743 7.197099 6.064947 6.647654 32 H 6.644525 6.190794 7.721724 6.457564 7.104504 33 H 7.004076 6.301509 8.011016 6.967616 7.441865 34 H 5.613100 5.006901 6.638672 5.406971 6.504415 35 C 6.647654 6.097494 7.623811 6.898124 6.153620 36 H 7.104504 6.682080 8.120916 7.245735 6.644525 37 H 6.504415 5.989123 7.407597 6.905099 5.613100 38 H 7.441865 6.784783 8.396466 7.703779 7.004076 39 H 2.935876 2.282590 3.827315 3.453084 2.935876 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 1.779963 1.779963 0.000000 14 C 2.740870 2.740870 3.462461 0.000000 15 C 2.760841 3.380174 4.087094 1.424500 0.000000 16 C 4.061459 4.505418 5.451431 2.467306 1.424500 17 C 5.025812 5.025812 6.165724 2.849000 2.467306 18 C 5.014869 4.620127 5.770654 2.467306 2.849000 19 C 4.034316 3.531624 4.504074 1.424500 2.467306 20 O 4.762720 3.856845 4.673815 2.532973 3.840293 21 H 5.772018 4.764924 5.668709 3.476334 4.681082 22 C 6.432872 5.785050 7.002169 3.878194 4.389000 23 O 6.832925 5.947238 7.086250 4.316192 5.146350 24 H 7.251956 6.683997 7.962892 4.750285 5.023488 25 H 6.028425 6.028425 7.229629 3.939000 3.454536 26 C 4.834594 5.593599 6.447885 3.878194 2.567982 27 C 4.295293 5.474787 6.012358 4.195765 2.774184 28 H 3.558571 4.735508 5.331246 3.996506 2.664366 29 H 4.140012 5.483573 5.735717 3.996506 2.664366 30 H 5.225265 6.460447 6.966103 5.284593 3.861757 31 C 6.097494 6.898124 7.623811 4.793533 3.615192 32 H 6.682080 7.245735 8.120916 5.014869 4.034316 33 H 6.784783 7.703779 8.396466 5.770654 4.504074 34 H 5.989123 6.905099 7.407597 4.620127 3.531624 35 C 5.554743 6.064947 7.197099 4.793533 3.615192 36 H 6.190794 6.457564 7.721724 5.014869 4.034316 37 H 5.006901 5.406971 6.638672 4.620127 3.531624 38 H 6.301509 6.967616 8.011016 5.770654 4.504074 39 H 2.282590 3.453084 3.827315 2.184034 1.090000 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 O 4.349000 3.840293 2.532973 1.500000 0.000000 21 H 4.958100 4.174368 2.756397 2.219797 1.050000 22 C 3.878194 2.567982 1.540000 2.567982 2.944704 23 O 4.906957 3.717006 2.441460 2.892649 2.572774 24 H 4.231677 2.812210 2.288733 3.544946 4.034649 25 H 2.184034 1.090000 2.184034 3.454536 4.714771 26 C 1.540000 2.567982 3.878194 4.389000 5.889000 27 C 2.514809 3.854969 4.976860 5.112823 6.564904 28 H 2.740870 4.098670 5.066785 5.025812 6.412939 29 H 2.740870 4.098670 5.066785 5.025812 6.412939 30 H 3.462461 4.698708 5.923818 6.165724 7.631720 31 C 2.514809 3.080141 4.404045 5.112823 6.564904 32 H 2.740870 2.760841 4.061459 5.025812 6.412939 33 H 3.462461 4.087094 5.451431 6.165724 7.631720 34 H 2.740870 3.380174 4.505418 5.025812 6.412939 35 C 2.514809 3.080141 4.404045 5.112823 6.564904 36 H 2.740870 2.760841 4.061459 5.025812 6.412939 37 H 2.740870 3.380174 4.505418 5.025812 6.412939 38 H 3.462461 4.087094 5.451431 6.165724 7.631720 39 H 2.184034 3.454536 3.939000 3.454536 4.714771 21 22 23 24 25 21 H 0.000000 22 C 2.572752 0.000000 23 O 1.796717 1.275000 0.000000 24 H 3.616858 1.090000 2.050238 0.000000 25 H 4.874635 2.767081 4.033371 2.567982 0.000000 26 C 6.478138 5.134665 6.271333 5.249084 2.767081 27 C 7.318706 6.384110 7.418268 6.642783 4.254950 28 H 7.221099 6.516984 7.471172 6.870728 4.626989 29 H 7.221099 6.516984 7.471172 6.870728 4.626989 30 H 8.357820 7.263466 8.355315 7.412122 4.912593 31 C 7.042914 5.438211 6.621780 5.369556 2.935876 32 H 6.736468 4.834594 6.059755 4.592077 2.282590 33 H 8.117409 6.447885 7.656928 6.296436 3.827315 34 H 6.941429 5.593599 6.680994 5.649111 3.453084 35 C 7.042914 5.438211 6.621780 5.369556 2.935876 36 H 6.736468 4.834594 6.059755 4.592077 2.282590 37 H 6.941429 5.593599 6.680994 5.649111 3.453084 38 H 8.117409 6.447885 7.656928 6.296436 3.827315 39 H 5.628742 5.479000 6.215367 6.097512 4.355242 26 27 28 29 30 26 C 0.000000 27 C 1.540000 0.000000 28 H 2.163046 1.090000 0.000000 29 H 2.163046 1.090000 1.779963 0.000000 30 H 2.163046 1.090000 1.779963 1.779963 0.000000 31 C 1.540000 2.514809 3.462461 2.740870 2.740870 32 H 2.163046 3.462461 4.294772 3.737486 3.737486 33 H 2.163046 2.740870 3.737486 3.080996 2.514809 34 H 2.163046 2.740870 3.737486 2.514809 3.080995 35 C 1.540000 2.514809 2.740870 3.462461 2.740870 36 H 2.163046 3.462461 3.737486 4.294772 3.737486 37 H 2.163046 2.740870 2.514809 3.737486 3.080996 38 H 2.163046 2.740870 3.080996 3.737486 2.514809 39 H 2.767081 2.336156 2.070346 2.070346 3.389188 31 32 33 34 35 31 C 0.000000 32 H 1.090000 0.000000 33 H 1.090000 1.779963 0.000000 34 H 1.090000 1.779963 1.779963 0.000000 35 C 2.514809 2.740870 2.740870 3.462461 0.000000 36 H 2.740870 2.514809 3.080995 3.737486 1.090000 37 H 3.462461 3.737486 3.737486 4.294772 1.090000 38 H 2.740870 3.080996 2.514809 3.737486 1.090000 39 H 3.865599 4.526051 4.579501 3.711006 3.865599 36 37 38 39 36 H 0.000000 37 H 1.779963 0.000000 38 H 1.779963 1.779963 0.000000 39 H 4.526051 3.711006 4.579501 0.000000 Stoichiometry C15H22O2 Framework group CS[SG(C11H6O2),X(C4H16)] Deg. of freedom 65 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119631 -1.483574 0.000000 2 6 0 1.838228 -2.997646 0.000000 3 1 0 1.266656 -3.260970 0.889981 4 1 0 1.266656 -3.260970 -0.889981 5 1 0 2.782195 -3.542646 0.000000 6 6 0 2.927172 -1.111539 -1.257405 7 1 0 3.126347 -0.039891 -1.257405 8 1 0 3.871140 -1.656539 -1.257405 9 1 0 2.355601 -1.374862 -2.147386 10 6 0 2.927172 -1.111539 1.257405 11 1 0 3.126347 -0.039891 1.257405 12 1 0 2.355601 -1.374862 2.147386 13 1 0 3.871140 -1.656539 1.257405 14 6 0 0.785952 -0.713574 0.000000 15 6 0 0.785952 0.710926 0.000000 16 6 0 -0.447701 1.423176 0.000000 17 6 0 -1.681354 0.710926 0.000000 18 6 0 -1.681354 -0.713574 0.000000 19 6 0 -0.447701 -1.425824 0.000000 20 8 0 -0.447701 -2.925824 0.000000 21 1 0 -1.357028 -3.450824 0.000000 22 6 0 -3.015034 -1.483574 0.000000 23 8 0 -3.015034 -2.758574 0.000000 24 1 0 -3.959001 -0.938574 0.000000 25 1 0 -2.625322 1.255926 0.000000 26 6 0 -0.447701 2.963176 0.000000 27 6 0 1.004225 3.476509 0.000000 28 1 0 1.518056 3.113176 0.889981 29 1 0 1.518056 3.113176 -0.889981 30 1 0 1.004225 4.566509 0.000000 31 6 0 -1.173664 3.476509 -1.257405 32 1 0 -2.201326 3.113176 -1.257405 33 1 0 -1.173664 4.566509 -1.257405 34 1 0 -0.659833 3.113176 -2.147386 35 6 0 -1.173664 3.476509 1.257405 36 1 0 -2.201326 3.113176 1.257405 37 1 0 -0.659833 3.113176 2.147386 38 1 0 -1.173664 4.566509 1.257405 39 1 0 1.729920 1.255926 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5600334 0.3683347 0.2460905 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 299 basis functions, 564 primitive gaussians, 299 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1256.0213841338 Hartrees. NAtoms= 39 NActive= 39 NUniq= 29 SFac= 1.81D+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= 299 RedAO= T EigKep= 5.55D-04 NBF= 201 98 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 201 98 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -735.240071401 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15956 -19.14708 -10.29679 -10.26761 -10.21792 Alpha occ. eigenvalues -- -10.21172 -10.20716 -10.20673 -10.20615 -10.20564 Alpha occ. eigenvalues -- -10.19361 -10.17950 -10.17916 -10.17915 -10.16744 Alpha occ. eigenvalues -- -10.16743 -10.13905 -1.02904 -0.98059 -0.86432 Alpha occ. eigenvalues -- -0.82651 -0.80668 -0.75106 -0.72808 -0.69804 Alpha occ. eigenvalues -- -0.69207 -0.68034 -0.67265 -0.64605 -0.61582 Alpha occ. eigenvalues -- -0.59775 -0.55659 -0.52401 -0.51728 -0.48518 Alpha occ. eigenvalues -- -0.47444 -0.46748 -0.45406 -0.44772 -0.43765 Alpha occ. eigenvalues -- -0.43222 -0.43167 -0.42603 -0.41553 -0.40620 Alpha occ. eigenvalues -- -0.39666 -0.39281 -0.38940 -0.38588 -0.37772 Alpha occ. eigenvalues -- -0.37626 -0.36458 -0.35073 -0.34356 -0.33793 Alpha occ. eigenvalues -- -0.33676 -0.32874 -0.32516 -0.30764 -0.29946 Alpha occ. eigenvalues -- -0.29050 -0.25559 -0.25042 -0.22152 Alpha virt. eigenvalues -- -0.07306 -0.00804 0.02117 0.06335 0.07888 Alpha virt. eigenvalues -- 0.09193 0.10684 0.12031 0.12542 0.12985 Alpha virt. eigenvalues -- 0.13209 0.14492 0.14509 0.15867 0.16427 Alpha virt. eigenvalues -- 0.17317 0.17523 0.17562 0.18101 0.18516 Alpha virt. eigenvalues -- 0.19517 0.19981 0.20343 0.21246 0.21306 Alpha virt. eigenvalues -- 0.21687 0.22180 0.22888 0.22919 0.24726 Alpha virt. eigenvalues -- 0.24795 0.25237 0.25696 0.27104 0.27264 Alpha virt. eigenvalues -- 0.29777 0.31216 0.32901 0.34450 0.38276 Alpha virt. eigenvalues -- 0.39713 0.46931 0.48892 0.49136 0.49814 Alpha virt. eigenvalues -- 0.50216 0.50497 0.51550 0.52250 0.52969 Alpha virt. eigenvalues -- 0.53601 0.54730 0.54935 0.55373 0.56842 Alpha virt. eigenvalues -- 0.58781 0.59451 0.59811 0.61182 0.62140 Alpha virt. eigenvalues -- 0.63361 0.63599 0.63604 0.66512 0.68635 Alpha virt. eigenvalues -- 0.69600 0.70052 0.71122 0.72854 0.74321 Alpha virt. eigenvalues -- 0.74876 0.75261 0.78594 0.79594 0.79824 Alpha virt. eigenvalues -- 0.80081 0.80731 0.81988 0.83735 0.84242 Alpha virt. eigenvalues -- 0.84296 0.86257 0.86262 0.87541 0.89226 Alpha virt. eigenvalues -- 0.89271 0.89856 0.89904 0.91376 0.91680 Alpha virt. eigenvalues -- 0.91883 0.92256 0.93171 0.93329 0.94332 Alpha virt. eigenvalues -- 0.94448 0.95161 0.96226 0.97104 0.97464 Alpha virt. eigenvalues -- 0.97770 0.98749 0.99551 0.99784 1.01008 Alpha virt. eigenvalues -- 1.01332 1.02486 1.03943 1.05479 1.06037 Alpha virt. eigenvalues -- 1.07139 1.10164 1.12512 1.13854 1.16448 Alpha virt. eigenvalues -- 1.20119 1.22471 1.22925 1.26001 1.27869 Alpha virt. eigenvalues -- 1.31339 1.32012 1.33671 1.34335 1.38055 Alpha virt. eigenvalues -- 1.41907 1.42657 1.44407 1.45023 1.49248 Alpha virt. eigenvalues -- 1.51387 1.51460 1.52942 1.53917 1.58238 Alpha virt. eigenvalues -- 1.60894 1.63766 1.64854 1.66754 1.68133 Alpha virt. eigenvalues -- 1.69389 1.70346 1.72542 1.73584 1.74372 Alpha virt. eigenvalues -- 1.75402 1.76503 1.79364 1.80603 1.82193 Alpha virt. eigenvalues -- 1.83787 1.86221 1.86416 1.86911 1.87342 Alpha virt. eigenvalues -- 1.88561 1.89382 1.90715 1.95054 1.95407 Alpha virt. eigenvalues -- 1.96090 1.97259 1.97738 2.01803 2.04683 Alpha virt. eigenvalues -- 2.07800 2.08174 2.09825 2.10453 2.12391 Alpha virt. eigenvalues -- 2.12874 2.13200 2.14733 2.17003 2.17593 Alpha virt. eigenvalues -- 2.20650 2.22630 2.22714 2.24390 2.25151 Alpha virt. eigenvalues -- 2.25302 2.26082 2.26813 2.26980 2.27389 Alpha virt. eigenvalues -- 2.28221 2.29120 2.29415 2.29871 2.30524 Alpha virt. eigenvalues -- 2.34456 2.37910 2.38928 2.42609 2.44631 Alpha virt. eigenvalues -- 2.48984 2.50112 2.52438 2.55647 2.57890 Alpha virt. eigenvalues -- 2.60653 2.61284 2.61610 2.68206 2.71427 Alpha virt. eigenvalues -- 2.71660 2.71735 2.73183 2.76257 2.79593 Alpha virt. eigenvalues -- 2.84883 2.87628 2.89753 2.92346 2.95603 Alpha virt. eigenvalues -- 3.04872 3.15971 3.34618 3.88823 4.04377 Alpha virt. eigenvalues -- 4.07476 4.12667 4.18060 4.20076 4.21948 Alpha virt. eigenvalues -- 4.29114 4.30174 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0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000002 -0.000014 0.000006 0.000009 0.000000 7 H 0.000000 0.000008 -0.000063 -0.000029 0.000244 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 10 C 0.000000 0.000002 -0.000014 0.000009 0.000006 0.000000 11 H 0.000000 0.000008 -0.000063 0.000244 -0.000029 0.000000 12 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000117 0.005619 0.001075 0.000273 0.000273 -0.000017 15 C 0.004966 -0.047319 -0.010074 0.000865 0.000865 0.000642 16 C -0.040495 0.370829 -0.055697 -0.008429 -0.008429 0.005047 17 C 0.349636 -0.051033 0.005651 -0.000195 -0.000195 -0.000092 18 C -0.042903 0.004250 -0.000174 0.000001 0.000001 0.000002 19 C 0.003413 0.000696 0.000003 -0.000005 -0.000005 0.000000 20 O -0.000032 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.004295 -0.000100 0.000001 0.000000 0.000000 0.000000 23 O 0.000061 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.005375 0.000005 0.000000 0.000000 0.000000 0.000000 25 H 0.585636 -0.006420 0.000098 0.000001 0.000001 -0.000006 26 C -0.006420 4.868267 0.378953 -0.024857 -0.024857 -0.028759 27 C 0.000098 0.378953 5.169410 0.363900 0.363900 0.364231 28 H 0.000001 -0.024857 0.363900 0.573852 -0.034745 -0.027433 29 H 0.000001 -0.024857 0.363900 -0.034745 0.573852 -0.027433 30 H -0.000006 -0.028759 0.364231 -0.027433 -0.027433 0.572573 31 C 0.000507 0.377160 -0.062099 0.006283 -0.005893 -0.004993 32 H 0.003236 -0.029593 0.006114 -0.000223 -0.000036 -0.000059 33 H -0.000143 -0.030615 -0.005380 -0.000082 -0.000078 0.004152 34 H 0.000059 -0.030867 -0.005580 -0.000059 0.004949 -0.000160 35 C 0.000507 0.377160 -0.062099 -0.005893 0.006283 -0.004993 36 H 0.003236 -0.029593 0.006114 -0.000036 -0.000223 -0.000059 37 H 0.000059 -0.030867 -0.005580 0.004949 -0.000059 -0.000160 38 H -0.000143 -0.030615 -0.005380 -0.000078 -0.000082 0.004152 39 H -0.000146 -0.016320 0.010497 0.001889 0.001889 -0.000061 31 32 33 34 35 36 1 C 0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H -0.000001 0.000000 0.000000 0.000001 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C -0.000191 0.000010 0.000002 -0.000016 -0.000191 0.000010 15 C 0.000861 -0.000212 -0.000059 0.001092 0.000861 -0.000212 16 C -0.054748 -0.009515 0.005711 -0.002155 -0.054748 -0.009515 17 C -0.007450 0.004674 0.000133 0.000046 -0.007450 0.004674 18 C 0.000260 0.000071 0.000000 -0.000049 0.000260 0.000071 19 C 0.000007 -0.000003 0.000000 -0.000010 0.000007 -0.000003 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.000002 -0.000002 0.000000 0.000000 -0.000002 -0.000002 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000001 -0.000002 0.000000 0.000000 -0.000001 -0.000002 25 H 0.000507 0.003236 -0.000143 0.000059 0.000507 0.003236 26 C 0.377160 -0.029593 -0.030615 -0.030867 0.377160 -0.029593 27 C -0.062099 0.006114 -0.005380 -0.005580 -0.062099 0.006114 28 H 0.006283 -0.000223 -0.000082 -0.000059 -0.005893 -0.000036 29 H -0.005893 -0.000036 -0.000078 0.004949 0.006283 -0.000223 30 H -0.004993 -0.000059 0.004152 -0.000160 -0.004993 -0.000059 31 C 5.151735 0.366285 0.361964 0.368487 -0.063815 -0.005010 32 H 0.366285 0.577132 -0.028224 -0.028001 -0.005010 0.003631 33 H 0.361964 -0.028224 0.579900 -0.028144 -0.004287 -0.000200 34 H 0.368487 -0.028001 -0.028144 0.565153 0.006135 -0.000052 35 C -0.063815 -0.005010 -0.004287 0.006135 5.151735 0.366285 36 H -0.005010 0.003631 -0.000200 -0.000052 0.366285 0.577132 37 H 0.006135 -0.000052 -0.000073 -0.000217 0.368487 -0.028001 38 H -0.004287 -0.000200 0.003496 -0.000073 0.361964 -0.028224 39 H 0.000329 -0.000010 -0.000013 -0.000045 0.000329 -0.000010 37 38 39 1 C 0.000000 0.000000 -0.006270 2 C 0.000000 0.000000 0.000121 3 H 0.000000 0.000000 -0.000007 4 H 0.000000 0.000000 -0.000007 5 H 0.000000 0.000000 -0.000002 6 C 0.000000 0.000000 0.000463 7 H 0.000000 0.000000 0.003416 8 H 0.000000 0.000000 -0.000146 9 H 0.000000 0.000000 0.000030 10 C 0.000000 0.000000 0.000463 11 H 0.000001 0.000000 0.003416 12 H 0.000000 0.000000 0.000030 13 H 0.000000 0.000000 -0.000146 14 C -0.000016 0.000002 -0.048142 15 C 0.001092 -0.000059 0.352227 16 C -0.002155 0.005711 -0.036644 17 C 0.000046 0.000133 0.005199 18 C -0.000049 0.000000 0.000123 19 C -0.000010 0.000000 0.004220 20 O 0.000000 0.000000 -0.000022 21 H 0.000000 0.000000 0.000001 22 C 0.000000 0.000000 0.000005 23 O 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000059 -0.000143 -0.000146 26 C -0.030867 -0.030615 -0.016320 27 C -0.005580 -0.005380 0.010497 28 H 0.004949 -0.000078 0.001889 29 H -0.000059 -0.000082 0.001889 30 H -0.000160 0.004152 -0.000061 31 C 0.006135 -0.004287 0.000329 32 H -0.000052 -0.000200 -0.000010 33 H -0.000073 0.003496 -0.000013 34 H -0.000217 -0.000073 -0.000045 35 C 0.368487 0.361964 0.000329 36 H -0.028001 -0.028224 -0.000010 37 H 0.565153 -0.028144 -0.000045 38 H -0.028144 0.579900 -0.000013 39 H -0.000045 -0.000013 0.573248 Mulliken charges: 1 1 C -0.000888 2 C -0.401866 3 H 0.159674 4 H 0.159674 5 H 0.103304 6 C -0.430650 7 H 0.130648 8 H 0.143444 9 H 0.147510 10 C -0.430650 11 H 0.130648 12 H 0.147510 13 H 0.143444 14 C 0.130726 15 C -0.242983 16 C 0.156212 17 C -0.245808 18 C 0.029817 19 C 0.268504 20 O -0.707214 21 H 0.438115 22 C 0.213344 23 O -0.462370 24 H 0.147882 25 H 0.137671 26 C -0.000998 27 C -0.457723 28 H 0.149809 29 H 0.149809 30 H 0.143425 31 C -0.431526 32 H 0.139992 33 H 0.141940 34 H 0.149508 35 C -0.431526 36 H 0.139992 37 H 0.149508 38 H 0.141940 39 H 0.150153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000888 2 C 0.020787 6 C -0.009049 10 C -0.009049 14 C 0.130726 15 C -0.092829 16 C 0.156212 17 C -0.108137 18 C 0.029817 19 C 0.268504 20 O -0.269099 22 C 0.361225 23 O -0.462370 26 C -0.000998 27 C -0.014680 31 C -0.000086 35 C -0.000086 Electronic spatial extent (au): = 4689.8485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2858 Y= 3.4498 Z= 0.0000 Tot= 3.4616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.2319 YY= -108.2817 ZZ= -106.1500 XY= -4.0074 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9893 YY= -3.0605 ZZ= -0.9288 XY= -4.0074 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.2566 YYY= 11.4036 ZZZ= 0.0000 XYY= 7.3006 XXY= 13.3829 XXZ= 0.0000 XZZ= -4.2345 YZZ= -10.1515 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2284.4250 YYYY= -3456.5992 ZZZZ= -461.0026 XXXY= 121.7970 XXXZ= 0.0000 YYYX= 184.6930 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1053.3801 XXZZ= -480.5872 YYZZ= -666.1139 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 78.4103 N-N= 1.256021384134D+03 E-N=-4.218763553321D+03 KE= 7.277462840608D+02 Symmetry A' KE= 6.267439059196D+02 Symmetry A" KE= 1.010023781411D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001760195 0.003048747 0.004366005 2 6 -0.013922062 -0.024113718 -0.006800698 3 1 -0.007675284 -0.007655412 0.003575664 4 1 -0.002792140 -0.010474697 0.003575664 5 1 -0.004097574 -0.007097206 -0.000546355 6 6 0.009083572 0.001885394 0.001436681 7 1 -0.005712998 -0.000354388 -0.003742258 8 1 -0.003768361 -0.002417349 -0.000076810 9 1 -0.004720741 0.001675378 -0.000693432 10 6 -0.002908986 0.008809301 0.001436681 11 1 0.002549590 -0.005124795 -0.003742258 12 1 0.003811290 -0.003250593 -0.000693432 13 1 -0.000209305 -0.004472171 -0.000076810 14 6 -0.000776255 -0.001344514 0.007766886 15 6 0.014682369 0.025430608 0.028566874 16 6 0.000927365 0.001606243 0.005189577 17 6 -0.013996603 -0.024242828 0.006606614 18 6 0.014565362 0.025227947 0.008749215 19 6 0.006315499 0.010938765 0.053086728 20 8 0.027686635 0.047954659 -0.032177040 21 1 -0.008327586 -0.014423802 -0.060777733 22 6 -0.032665325 -0.056578002 0.046089663 23 8 0.015569458 0.026967092 -0.057596010 24 1 0.002732651 0.004733090 -0.005117186 25 1 -0.001056318 -0.001829597 0.002820644 26 6 -0.002288686 -0.003964120 0.004912933 27 6 0.005868814 0.010165084 0.000916162 28 1 -0.000441375 -0.004628731 -0.004000053 29 1 -0.003787911 -0.002696608 -0.004000053 30 1 -0.001020093 -0.001766853 -0.003792105 31 6 0.003230692 -0.008030122 0.002799667 32 1 -0.001805303 0.005470491 -0.001038074 33 1 -0.000905768 0.003598350 -0.003662928 34 1 -0.003748468 0.003726636 -0.000193703 35 6 -0.008569636 -0.001217200 0.002799667 36 1 0.005640236 0.001171808 -0.001038074 37 1 0.005101595 -0.001382951 -0.000193703 38 1 0.003569146 0.001014757 -0.003662928 39 1 0.002102310 0.003641307 0.008926318 ------------------------------------------------------------------- Cartesian Forces: Max 0.060777733 RMS 0.015354382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.149366023 RMS 0.021131255 Search for a local minimum. Step number 1 out of a maximum of 215 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 0.00237 0.00237 0.00237 Eigenvalues --- 0.00369 0.01127 0.01174 0.01300 0.01519 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.04739 0.04739 0.05241 0.05241 0.05241 Eigenvalues --- 0.05241 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.15006 0.15006 Eigenvalues --- 0.15006 0.15006 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 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.23475 0.23492 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.32377 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 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38679 0.38833 Eigenvalues --- 0.39877 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.74643 RFO step: Lambda=-2.04450854D-01 EMin= 2.36824094D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.14801147 RMS(Int)= 0.00657342 Iteration 2 RMS(Cart)= 0.01474924 RMS(Int)= 0.00009297 Iteration 3 RMS(Cart)= 0.00013318 RMS(Int)= 0.00008131 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008131 ClnCor: largest displacement from symmetrization is 4.80D-08 for atom 38. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00019 0.00000 -0.00019 -0.00019 2.90999 R2 2.91018 0.00585 0.00000 0.00560 0.00560 2.91578 R3 2.91018 0.00585 0.00000 0.00560 0.00560 2.91578 R4 2.91018 0.05327 0.00000 0.05101 0.05101 2.96119 R5 2.05980 -0.00604 0.00000 -0.00513 -0.00513 2.05467 R6 2.05980 -0.00604 0.00000 -0.00513 -0.00513 2.05467 R7 2.05980 0.00754 0.00000 0.00640 0.00640 2.06620 R8 2.05980 0.00374 0.00000 0.00317 0.00317 2.06298 R9 2.05980 0.00372 0.00000 0.00316 0.00316 2.06296 R10 2.05980 0.00336 0.00000 0.00285 0.00285 2.06265 R11 2.05980 0.00374 0.00000 0.00317 0.00317 2.06298 R12 2.05980 0.00336 0.00000 0.00285 0.00285 2.06265 R13 2.05980 0.00372 0.00000 0.00316 0.00316 2.06296 R14 2.69191 -0.00947 0.00000 -0.00683 -0.00672 2.68520 R15 2.69191 0.03190 0.00000 0.02516 0.02521 2.71712 R16 2.69191 -0.01963 0.00000 -0.01561 -0.01555 2.67637 R17 2.05980 -0.00900 0.00000 -0.00763 -0.00763 2.05217 R18 2.69191 -0.04034 0.00000 -0.03152 -0.03157 2.66034 R19 2.91018 0.01029 0.00000 0.00986 0.00986 2.92004 R20 2.69191 -0.03049 0.00000 -0.02328 -0.02340 2.66852 R21 2.05980 -0.00293 0.00000 -0.00249 -0.00249 2.05731 R22 2.69191 -0.00390 0.00000 -0.00212 -0.00218 2.68973 R23 2.91018 -0.03264 0.00000 -0.03125 -0.03125 2.87892 R24 2.83459 -0.09847 0.00000 -0.08741 -0.08741 2.74718 R25 1.98421 -0.05215 0.00000 -0.04054 -0.04054 1.94367 R26 2.40940 -0.06232 0.00000 -0.03073 -0.03073 2.37867 R27 2.05980 0.00686 0.00000 0.00582 0.00582 2.06562 R28 2.91018 0.00437 0.00000 0.00418 0.00418 2.91436 R29 2.91018 0.00605 0.00000 0.00579 0.00579 2.91597 R30 2.91018 0.00605 0.00000 0.00579 0.00579 2.91597 R31 2.05980 0.00283 0.00000 0.00240 0.00240 2.06220 R32 2.05980 0.00283 0.00000 0.00240 0.00240 2.06220 R33 2.05980 0.00336 0.00000 0.00285 0.00285 2.06265 R34 2.05980 0.00280 0.00000 0.00238 0.00238 2.06218 R35 2.05980 0.00409 0.00000 0.00347 0.00347 2.06327 R36 2.05980 0.00342 0.00000 0.00290 0.00290 2.06270 R37 2.05980 0.00280 0.00000 0.00238 0.00238 2.06218 R38 2.05980 0.00342 0.00000 0.00290 0.00290 2.06270 R39 2.05980 0.00409 0.00000 0.00347 0.00347 2.06327 A1 1.91063 -0.01867 0.00000 -0.02470 -0.02456 1.88607 A2 1.91063 -0.01867 0.00000 -0.02470 -0.02456 1.88607 A3 1.91063 0.05423 0.00000 0.08211 0.08229 1.99293 A4 1.91063 0.01952 0.00000 0.01622 0.01553 1.92616 A5 1.91063 -0.01820 0.00000 -0.02446 -0.02429 1.88634 A6 1.91063 -0.01820 0.00000 -0.02446 -0.02429 1.88634 A7 1.91063 0.00949 0.00000 0.01297 0.01288 1.92352 A8 1.91063 0.00949 0.00000 0.01297 0.01288 1.92352 A9 1.91063 -0.01011 0.00000 -0.01452 -0.01447 1.89616 A10 1.91063 -0.00202 0.00000 0.00042 0.00022 1.91085 A11 1.91063 -0.00342 0.00000 -0.00592 -0.00587 1.90477 A12 1.91063 -0.00342 0.00000 -0.00592 -0.00587 1.90477 A13 1.91063 0.00717 0.00000 0.00933 0.00931 1.91994 A14 1.91063 0.00136 0.00000 0.00162 0.00161 1.91224 A15 1.91063 0.00380 0.00000 0.00491 0.00490 1.91553 A16 1.91063 -0.00437 0.00000 -0.00567 -0.00568 1.90495 A17 1.91063 -0.00483 0.00000 -0.00596 -0.00599 1.90465 A18 1.91063 -0.00312 0.00000 -0.00423 -0.00424 1.90640 A19 1.91063 0.00717 0.00000 0.00933 0.00931 1.91994 A20 1.91063 0.00380 0.00000 0.00491 0.00490 1.91553 A21 1.91063 0.00136 0.00000 0.00162 0.00161 1.91224 A22 1.91063 -0.00483 0.00000 -0.00596 -0.00599 1.90465 A23 1.91063 -0.00437 0.00000 -0.00567 -0.00568 1.90495 A24 1.91063 -0.00312 0.00000 -0.00423 -0.00424 1.90640 A25 2.09440 -0.10275 0.00000 -0.10676 -0.10684 1.98755 A26 2.09440 0.14937 0.00000 0.15337 0.15328 2.24768 A27 2.09440 -0.04662 0.00000 -0.04661 -0.04644 2.04796 A28 2.09440 0.04346 0.00000 0.04664 0.04682 2.14121 A29 2.09440 -0.02590 0.00000 -0.02869 -0.02878 2.06562 A30 2.09440 -0.01755 0.00000 -0.01795 -0.01804 2.07636 A31 2.09440 -0.01421 0.00000 -0.01797 -0.01796 2.07643 A32 2.09440 0.02136 0.00000 0.02370 0.02369 2.11809 A33 2.09440 -0.00715 0.00000 -0.00572 -0.00573 2.08867 A34 2.09440 0.00585 0.00000 0.00369 0.00352 2.09791 A35 2.09440 -0.00091 0.00000 0.00075 0.00083 2.09523 A36 2.09440 -0.00494 0.00000 -0.00443 -0.00435 2.09005 A37 2.09440 0.01212 0.00000 0.01267 0.01249 2.10689 A38 2.09440 -0.02458 0.00000 -0.02545 -0.02536 2.06903 A39 2.09440 0.01246 0.00000 0.01278 0.01287 2.10726 A40 2.09440 -0.00060 0.00000 0.00159 0.00157 2.09597 A41 2.09440 0.06528 0.00000 0.06625 0.06625 2.16065 A42 2.09440 -0.06467 0.00000 -0.06783 -0.06783 2.02657 A43 2.09440 -0.07019 0.00000 -0.09030 -0.09030 2.00409 A44 2.09440 0.03433 0.00000 0.03793 0.03793 2.13232 A45 2.09440 -0.02026 0.00000 -0.02294 -0.02294 2.07145 A46 2.09440 -0.01407 0.00000 -0.01498 -0.01498 2.07941 A47 1.91063 0.00935 0.00000 0.01406 0.01407 1.92470 A48 1.91063 -0.00262 0.00000 -0.00321 -0.00320 1.90743 A49 1.91063 -0.00262 0.00000 -0.00321 -0.00320 1.90743 A50 1.91063 -0.00392 0.00000 -0.00549 -0.00549 1.90515 A51 1.91063 -0.00392 0.00000 -0.00549 -0.00549 1.90515 A52 1.91063 0.00373 0.00000 0.00334 0.00332 1.91395 A53 1.91063 0.00604 0.00000 0.00797 0.00794 1.91858 A54 1.91063 0.00604 0.00000 0.00797 0.00794 1.91858 A55 1.91063 0.00102 0.00000 0.00091 0.00090 1.91154 A56 1.91063 -0.00401 0.00000 -0.00435 -0.00440 1.90624 A57 1.91063 -0.00454 0.00000 -0.00625 -0.00625 1.90438 A58 1.91063 -0.00454 0.00000 -0.00625 -0.00625 1.90438 A59 1.91063 0.00595 0.00000 0.00767 0.00765 1.91828 A60 1.91063 0.00263 0.00000 0.00332 0.00331 1.91395 A61 1.91063 0.00416 0.00000 0.00539 0.00537 1.91600 A62 1.91063 -0.00449 0.00000 -0.00585 -0.00587 1.90477 A63 1.91063 -0.00476 0.00000 -0.00601 -0.00603 1.90460 A64 1.91063 -0.00348 0.00000 -0.00452 -0.00453 1.90610 A65 1.91063 0.00595 0.00000 0.00767 0.00765 1.91828 A66 1.91063 0.00416 0.00000 0.00539 0.00537 1.91600 A67 1.91063 0.00263 0.00000 0.00332 0.00331 1.91395 A68 1.91063 -0.00476 0.00000 -0.00601 -0.00603 1.90460 A69 1.91063 -0.00449 0.00000 -0.00585 -0.00587 1.90477 A70 1.91063 -0.00348 0.00000 -0.00452 -0.00453 1.90610 D1 3.14159 -0.00405 0.00000 -0.01339 -0.01326 3.12833 D2 -1.04720 0.00509 0.00000 0.00300 0.00327 -1.04393 D3 1.04720 0.00052 0.00000 -0.00519 -0.00500 1.04220 D4 1.04720 -0.00509 0.00000 -0.00300 -0.00327 1.04393 D5 -3.14159 0.00405 0.00000 0.01339 0.01326 -3.12833 D6 -1.04720 -0.00052 0.00000 0.00519 0.00500 -1.04220 D7 -1.04720 -0.00457 0.00000 -0.00820 -0.00826 -1.05546 D8 1.04720 0.00457 0.00000 0.00820 0.00826 1.05546 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.02242 0.00000 0.03596 0.03602 -3.10557 D11 -1.04720 0.02228 0.00000 0.03572 0.03578 -1.01142 D12 1.04720 0.02162 0.00000 0.03453 0.03458 1.08178 D13 -1.04720 0.00007 0.00000 0.00051 0.00050 -1.04670 D14 1.04720 -0.00006 0.00000 0.00027 0.00026 1.04746 D15 3.14159 -0.00073 0.00000 -0.00091 -0.00094 3.14066 D16 1.04720 -0.02142 0.00000 -0.03449 -0.03453 1.01267 D17 3.14159 -0.02155 0.00000 -0.03473 -0.03477 3.10682 D18 -1.04720 -0.02222 0.00000 -0.03592 -0.03597 -1.08316 D19 3.14159 -0.02242 0.00000 -0.03596 -0.03602 3.10557 D20 -1.04720 -0.02162 0.00000 -0.03453 -0.03458 -1.08178 D21 1.04720 -0.02228 0.00000 -0.03572 -0.03578 1.01142 D22 1.04720 -0.00007 0.00000 -0.00051 -0.00050 1.04670 D23 -3.14159 0.00073 0.00000 0.00091 0.00094 -3.14066 D24 -1.04720 0.00006 0.00000 -0.00027 -0.00026 -1.04746 D25 -1.04720 0.02142 0.00000 0.03449 0.03453 -1.01267 D26 1.04720 0.02222 0.00000 0.03592 0.03597 1.08316 D27 3.14159 0.02155 0.00000 0.03473 0.03477 -3.10682 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.04720 -0.00080 0.00000 0.00505 0.00485 -1.04235 D31 2.09440 -0.00080 0.00000 0.00505 0.00485 2.09924 D32 1.04720 0.00080 0.00000 -0.00505 -0.00485 1.04235 D33 -2.09440 0.00080 0.00000 -0.00505 -0.00485 -2.09924 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09440 -0.00068 0.00000 -0.00008 -0.00008 2.09432 D52 -2.09440 0.00068 0.00000 0.00008 0.00008 -2.09432 D53 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D54 -1.04720 -0.00068 0.00000 -0.00008 -0.00008 -1.04728 D55 1.04720 0.00068 0.00000 0.00008 0.00008 1.04728 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.04720 -0.00124 0.00000 -0.00222 -0.00223 -1.04943 D71 1.04720 0.00124 0.00000 0.00222 0.00223 1.04943 D72 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D73 3.14159 -0.00135 0.00000 -0.00353 -0.00353 3.13806 D74 -1.04720 0.00113 0.00000 0.00091 0.00093 -1.04627 D75 1.04720 -0.00011 0.00000 -0.00131 -0.00130 1.04590 D76 1.04720 -0.00113 0.00000 -0.00091 -0.00093 1.04627 D77 -3.14159 0.00135 0.00000 0.00353 0.00353 -3.13806 D78 -1.04720 0.00011 0.00000 0.00131 0.00130 -1.04590 D79 1.04720 -0.00306 0.00000 -0.00475 -0.00475 1.04245 D80 3.14159 -0.00331 0.00000 -0.00519 -0.00519 3.13640 D81 -1.04720 -0.00342 0.00000 -0.00539 -0.00539 -1.05259 D82 3.14159 0.00438 0.00000 0.00714 0.00715 -3.13445 D83 -1.04720 0.00413 0.00000 0.00670 0.00671 -1.04049 D84 1.04720 0.00402 0.00000 0.00650 0.00650 1.05370 D85 -1.04720 -0.00053 0.00000 -0.00090 -0.00090 -1.04809 D86 1.04720 -0.00078 0.00000 -0.00133 -0.00134 1.04586 D87 3.14159 -0.00089 0.00000 -0.00153 -0.00154 3.14005 D88 -1.04720 0.00306 0.00000 0.00475 0.00475 -1.04245 D89 1.04720 0.00342 0.00000 0.00539 0.00539 1.05259 D90 3.14159 0.00331 0.00000 0.00519 0.00519 -3.13640 D91 -3.14159 -0.00438 0.00000 -0.00714 -0.00715 3.13445 D92 -1.04720 -0.00402 0.00000 -0.00650 -0.00650 -1.05370 D93 1.04720 -0.00413 0.00000 -0.00670 -0.00671 1.04049 D94 1.04720 0.00053 0.00000 0.00090 0.00090 1.04809 D95 -3.14159 0.00089 0.00000 0.00153 0.00154 -3.14005 D96 -1.04720 0.00078 0.00000 0.00133 0.00134 -1.04586 Item Value Threshold Converged? Maximum Force 0.149366 0.000450 NO RMS Force 0.021131 0.000300 NO Maximum Displacement 0.659508 0.001800 NO RMS Displacement 0.156321 0.001200 NO Predicted change in Energy=-8.421601D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008640 -0.014965 0.004045 2 6 0 -0.146626 -0.253964 1.519016 3 1 0 0.835960 -0.327742 1.978659 4 1 0 -0.701812 0.560092 1.978659 5 1 0 -0.687569 -1.190904 1.677196 6 6 0 -1.426674 0.062333 -0.599233 7 1 0 -1.365541 0.195155 -1.681077 8 1 0 -1.967241 -0.860852 -0.381826 9 1 0 -1.966686 0.905812 -0.165270 10 6 0 0.767319 -1.204369 -0.599233 11 1 0 0.851780 -1.085015 -1.681077 12 1 0 1.767799 -1.250295 -0.165270 13 1 0 0.238101 -2.134107 -0.381826 14 6 0 0.752038 1.302568 -0.371389 15 6 0 0.875607 1.516596 -1.770678 16 6 0 1.529050 2.648392 -2.316462 17 6 0 2.080972 3.604349 -1.442730 18 6 0 1.980740 3.430742 -0.044912 19 6 0 1.323500 2.292369 0.501029 20 8 0 1.278375 2.214210 1.951972 21 1 0 1.730818 2.997864 2.440940 22 6 0 2.591411 4.488456 0.865722 23 8 0 2.541648 4.402263 2.120519 24 1 0 3.088320 5.349127 0.410583 25 1 0 2.587125 4.481031 -1.843317 26 6 0 1.645794 2.850599 -3.843935 27 6 0 0.971160 1.682099 -4.590862 28 1 0 1.455170 0.741165 -4.323934 29 1 0 -0.085717 1.630797 -4.323934 30 1 0 1.060719 1.837219 -5.667572 31 6 0 0.951795 4.171328 -4.237756 32 1 0 1.424819 5.008104 -3.721136 33 1 0 1.035297 4.322949 -5.315784 34 1 0 -0.103400 4.130809 -3.961408 35 6 0 3.136578 2.909943 -4.237756 36 1 0 3.624736 3.737981 -3.721136 37 1 0 3.629086 1.975858 -3.961408 38 1 0 3.226135 3.058068 -5.315784 39 1 0 0.449884 0.779221 -2.444731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539902 0.000000 3 H 2.170318 1.087286 0.000000 4 H 2.170318 1.087286 1.775666 0.000000 5 H 2.154812 1.093387 1.776814 1.776814 0.000000 6 C 1.542964 2.495104 3.452129 2.723732 2.701668 7 H 2.173698 3.453701 4.302754 3.737296 3.695782 8 H 2.168073 2.701139 3.703247 3.031878 2.446645 9 H 2.170355 2.737611 3.738036 2.513138 3.070348 10 C 1.542964 2.495104 2.723732 3.452129 2.701668 11 H 2.173698 3.453701 3.737296 4.302754 3.695782 12 H 2.170355 2.737611 2.513138 3.738036 3.070348 13 H 2.168073 2.701139 3.031878 3.703247 2.446645 14 C 1.566995 2.608452 2.861412 2.861412 3.533635 15 C 2.505437 3.873233 4.178598 4.178598 4.654236 16 C 3.852624 5.093373 5.271225 5.271225 5.966816 17 C 4.422564 5.349833 5.358853 5.358853 6.355566 18 C 3.979061 4.533058 4.419453 4.419453 5.607597 19 C 2.710235 3.111491 3.047304 3.047304 4.190579 20 O 3.228010 2.882701 2.580302 2.580302 3.941476 21 H 4.247506 3.866410 3.474785 3.474785 4.896701 22 C 5.271011 5.514907 5.245570 5.245570 6.607975 23 O 5.522258 5.410090 5.030153 5.030153 6.473630 24 H 6.207247 6.564155 6.305460 6.305460 7.657262 25 H 5.510419 6.418634 6.387361 6.387361 7.435623 26 C 5.074993 6.450762 6.682835 6.682835 7.229192 27 C 4.995318 6.506027 6.871415 6.871415 7.091832 28 H 4.630969 6.139715 6.422513 6.663936 6.658663 29 H 4.630969 6.139715 6.663936 6.422513 6.658663 30 H 6.061464 7.581409 7.949995 7.949995 8.134596 31 C 6.036585 7.343716 7.674560 7.376942 8.150319 32 H 6.415840 7.590652 7.829794 7.536249 8.487160 33 H 6.943189 8.310208 8.653182 8.389610 9.070425 34 H 5.737703 7.018771 7.486352 6.956473 7.775329 35 C 6.036585 7.343716 7.376942 7.674560 8.150319 36 H 6.415840 7.590652 7.536249 7.829794 8.487160 37 H 5.737703 7.018771 6.956473 7.486352 7.775329 38 H 6.943189 8.310208 8.389610 8.653182 9.070425 39 H 2.614858 4.139395 4.576113 4.576113 4.708023 6 7 8 9 10 6 C 0.000000 7 H 1.091680 0.000000 8 H 1.091672 1.779114 0.000000 9 H 1.091510 1.778786 1.779887 0.000000 10 C 2.533404 2.770947 2.764613 3.480801 0.000000 11 H 2.770947 2.560341 3.112102 3.768928 1.091680 12 H 3.480801 3.768928 3.761527 4.312212 1.091510 13 H 2.764613 3.112102 2.546509 3.761527 1.091672 14 C 2.517317 2.725030 3.474907 2.755243 2.517317 15 C 2.964399 2.603263 3.957645 3.320998 2.964399 16 C 4.286360 3.847173 5.318050 4.459191 4.286360 17 C 5.055784 4.853644 6.119769 5.029667 5.055784 18 C 4.823269 4.933928 5.841048 4.687423 4.823269 19 C 3.707707 4.048559 4.642328 3.632054 3.707707 20 O 4.296104 4.926044 5.043475 4.089626 4.296104 21 H 5.275391 5.868018 6.044282 4.984029 5.275391 22 C 6.154808 6.369936 7.138122 5.888509 6.154808 23 O 6.479168 6.886073 7.368323 6.146143 6.479168 24 H 7.025318 7.125682 8.046767 6.754831 7.025318 25 H 6.097804 5.832548 7.170350 6.027871 6.097804 26 C 5.267123 4.560425 6.230175 5.510426 5.267123 27 C 4.930147 4.017216 5.728593 5.368373 4.930147 28 H 4.758071 3.903746 5.460730 5.388014 4.258127 29 H 4.258127 3.268595 5.028783 4.621487 4.758071 30 H 5.918226 4.947247 6.662374 6.348861 5.918226 31 C 5.981622 5.264656 6.979384 5.980491 6.493921 32 H 6.506761 5.925574 7.556567 6.401195 6.983797 33 H 6.816158 6.001150 7.760861 6.871429 7.271101 34 H 5.441303 4.720411 6.419034 5.318187 6.366043 35 C 6.493921 5.846003 7.425366 6.829714 5.981622 36 H 6.983797 6.451072 7.973109 7.206204 6.506761 37 H 6.366043 5.772097 7.223517 6.846045 5.441303 38 H 7.271101 6.518501 8.165355 7.624001 6.816158 39 H 2.727868 2.054281 3.576019 3.324422 2.727868 11 12 13 14 15 11 H 0.000000 12 H 1.778786 0.000000 13 H 1.779114 1.779887 0.000000 14 C 2.725030 2.755243 3.474907 0.000000 15 C 2.603263 3.320998 3.957645 1.420946 0.000000 16 C 3.847173 4.459191 5.318050 2.489638 1.416273 17 C 4.853644 5.029667 6.119769 2.865664 2.432934 18 C 4.933928 4.687423 5.841048 2.478995 2.804201 19 C 4.048559 3.632054 4.642328 1.437841 2.441943 20 O 4.926044 4.089626 5.043475 2.550710 3.808807 21 H 5.868018 4.984029 6.044282 3.426548 4.545687 22 C 6.369936 5.888509 7.138122 3.881188 4.327417 23 O 6.886073 6.146143 7.368323 4.361240 5.122908 24 H 7.125682 6.754831 8.046767 4.737545 4.933791 25 H 5.832548 6.027871 7.170350 3.954332 3.423806 26 C 4.560425 5.510426 6.230175 3.905609 2.582856 27 C 4.017216 5.368373 5.728593 4.242171 2.826651 28 H 3.268595 4.621487 5.028783 4.053663 2.730623 29 H 3.903746 5.388014 5.460730 4.053663 2.730623 30 H 4.947247 6.348861 6.662374 5.332044 3.914441 31 C 5.846003 6.829714 7.425366 4.818556 3.624897 32 H 6.451072 7.206204 7.973109 5.040281 4.036898 33 H 6.518501 7.624001 8.165355 5.800860 4.524256 34 H 5.772097 6.846045 7.223517 4.649619 3.548501 35 C 5.264656 5.980491 6.979384 4.818556 3.624897 36 H 5.925574 6.401195 7.556567 5.040281 4.036898 37 H 4.720411 5.318187 6.419034 4.649619 3.548501 38 H 6.001150 6.871429 7.760861 5.800860 4.524256 39 H 2.054281 3.324422 3.576019 2.159616 1.085960 16 17 18 19 20 16 C 0.000000 17 C 1.407792 0.000000 18 C 2.444592 1.412119 0.000000 19 C 2.847325 2.464398 1.423345 0.000000 20 O 4.297776 3.755083 2.441478 1.453747 0.000000 21 H 4.774486 3.946306 2.535608 2.104017 1.028547 22 C 3.826322 2.524113 1.523461 2.561914 2.841866 23 O 4.877317 3.680440 2.438763 2.925455 2.532162 24 H 4.142712 2.737475 2.261506 3.530799 3.934398 25 H 2.168399 1.088683 2.169117 3.447166 4.610371 26 C 1.545216 2.554076 3.857633 4.392518 5.842305 27 C 2.533350 3.851943 4.974200 5.140421 6.571621 28 H 2.770003 4.109840 5.081346 5.069896 6.448885 29 H 2.770003 4.109840 5.081346 5.069896 6.448885 30 H 3.479551 4.691796 5.916084 6.190949 7.631968 31 C 2.518716 3.067357 4.380312 5.111237 6.499977 32 H 2.748130 2.755394 4.038779 5.021171 6.325460 33 H 3.470428 4.075582 5.428811 6.167790 7.571403 34 H 2.751054 3.375259 4.491399 5.032817 6.367944 35 C 2.518716 3.067357 4.380312 5.111237 6.499977 36 H 2.748130 2.755394 4.038779 5.021171 6.325460 37 H 2.751054 3.375259 4.491399 5.032817 6.367944 38 H 3.470428 4.075582 5.428811 6.167790 7.571403 39 H 2.162141 3.412595 3.890143 3.424956 4.698573 21 22 23 24 25 21 H 0.000000 22 C 2.333195 0.000000 23 O 1.653012 1.258739 0.000000 24 H 3.390221 1.093080 2.029602 0.000000 25 H 4.613882 2.709053 3.964880 2.466749 0.000000 26 C 6.287176 5.075198 6.227755 5.140472 2.747160 27 C 7.194064 6.346272 7.410018 6.553161 4.241977 28 H 7.136680 6.501212 7.490998 6.805597 4.628324 29 H 7.136680 6.501212 7.490998 6.805597 4.628324 30 H 8.218521 7.214984 8.332284 7.306752 4.893320 31 C 6.825605 5.369767 6.558097 5.249667 2.916086 32 H 6.488905 4.761327 5.978234 4.467061 2.270455 33 H 7.899770 6.376512 7.587753 6.169216 3.806729 34 H 6.755589 5.539955 6.637756 5.548484 3.442075 35 C 6.825605 5.369767 6.558097 5.249667 2.916086 36 H 6.488905 4.761327 5.978234 4.467061 2.270455 37 H 6.755589 5.539955 6.637756 5.548484 3.442075 38 H 7.899770 6.376512 7.587753 6.169216 3.806729 39 H 5.516607 5.413286 6.192206 5.999850 4.316584 26 27 28 29 30 26 C 0.000000 27 C 1.542214 0.000000 28 H 2.171738 1.091271 0.000000 29 H 2.171738 1.091271 1.779263 0.000000 30 H 2.166772 1.091507 1.778282 1.778282 0.000000 31 C 1.543066 2.514223 3.467971 2.745570 2.739397 32 H 2.172266 3.467643 4.309415 3.748505 3.738408 33 H 2.169530 2.739291 3.740218 3.080279 2.510628 34 H 2.170810 2.747194 3.748367 2.526223 3.086539 35 C 1.543066 2.514223 2.745570 3.467971 2.739397 36 H 2.172266 3.467643 3.748505 4.309415 3.738408 37 H 2.170810 2.747194 2.526223 3.748367 3.086539 38 H 2.169530 2.739291 3.080279 3.740218 2.510628 39 H 2.771024 2.385957 2.131537 2.131537 3.446618 31 32 33 34 35 31 C 0.000000 32 H 1.091258 0.000000 33 H 1.091836 1.778783 0.000000 34 H 1.091534 1.778434 1.779855 0.000000 35 C 2.522770 2.756683 2.752110 3.473376 0.000000 36 H 2.756683 2.540246 3.096819 3.756467 1.091258 37 H 3.473376 3.756467 3.751121 4.309903 1.091534 38 H 2.752110 3.096819 2.529761 3.751121 1.091836 39 H 3.869527 4.523622 4.598223 3.720157 3.869527 36 37 38 39 36 H 0.000000 37 H 1.778434 0.000000 38 H 1.778783 1.779855 0.000000 39 H 4.523622 3.720157 4.598223 0.000000 Stoichiometry C15H22O2 Framework group CS[SG(C11H6O2),X(C4H16)] Deg. of freedom 65 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622874 -2.553040 0.000000 2 6 0 -0.411718 -3.693617 0.000000 3 1 0 -1.036527 -3.633976 0.887833 4 1 0 -1.036527 -3.633976 -0.887833 5 1 0 0.120824 -4.648549 0.000000 6 6 0 1.492271 -2.695703 -1.266702 7 1 0 2.262389 -1.922074 -1.280171 8 1 0 1.970444 -3.677057 -1.273255 9 1 0 0.867731 -2.594194 -2.156106 10 6 0 1.492271 -2.695703 1.266702 11 1 0 2.262389 -1.922074 1.280171 12 1 0 0.867731 -2.594194 2.156106 13 1 0 1.970444 -3.677057 1.273255 14 6 0 -0.004554 -1.117140 0.000000 15 6 0 0.955759 -0.069816 0.000000 16 6 0 0.594000 1.299476 0.000000 17 6 0 -0.770948 1.644141 0.000000 18 6 0 -1.758484 0.634759 0.000000 19 6 0 -1.392231 -0.740657 0.000000 20 8 0 -2.488975 -1.694876 0.000000 21 1 0 -3.427506 -1.274082 0.000000 22 6 0 -3.224195 1.050238 0.000000 23 8 0 -4.159612 0.207968 0.000000 24 1 0 -3.467466 2.115904 0.000000 25 1 0 -1.068763 2.691298 0.000000 26 6 0 1.664359 2.413938 0.000000 27 6 0 3.077947 1.797341 0.000000 28 1 0 3.214547 1.180277 0.889631 29 1 0 3.214547 1.180277 -0.889631 30 1 0 3.823598 2.594456 0.000000 31 6 0 1.492271 3.285917 -1.261385 32 1 0 0.497547 3.734573 -1.270123 33 1 0 2.242654 4.079024 -1.264881 34 1 0 1.615201 2.671202 -2.154951 35 6 0 1.492271 3.285917 1.261385 36 1 0 0.497547 3.734573 1.270123 37 1 0 1.615201 2.671202 2.154951 38 1 0 2.242654 4.079024 1.264881 39 1 0 2.008690 -0.335610 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5264263 0.3809319 0.2449260 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 299 basis functions, 564 primitive gaussians, 299 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1251.7730277679 Hartrees. NAtoms= 39 NActive= 39 NUniq= 29 SFac= 1.81D+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= 299 RedAO= T EigKep= 5.24D-04 NBF= 201 98 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 201 98 Initial guess from the checkpoint file: "/scratch/webmo-13362/313499/Gau-2669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.931436 0.000000 0.000000 0.363906 Ang= 42.68 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -735.281555231 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005471288 0.009476549 0.007494416 2 6 0.001348812 0.002336211 -0.007895076 3 1 0.001400112 0.000552131 0.005088826 4 1 -0.000221896 0.001488598 0.005088826 5 1 -0.000992758 -0.001719507 0.001443820 6 6 0.007389988 -0.000301681 0.000550479 7 1 -0.005719980 -0.000500375 -0.001475442 8 1 -0.003051888 -0.001781024 -0.000506904 9 1 -0.003327611 0.001174576 -0.000692740 10 6 -0.003956258 0.006249077 0.000550479 11 1 0.002426653 -0.005203836 -0.001475442 12 1 0.002681018 -0.002294507 -0.000692740 13 1 -0.000016469 -0.003533524 -0.000506904 14 6 0.001010999 0.001751102 0.003052682 15 6 0.012458581 0.021578896 0.018970709 16 6 0.000731613 0.001267191 -0.001408498 17 6 -0.008588099 -0.014875024 0.004003283 18 6 0.013913263 0.024098478 0.005660790 19 6 0.002214171 0.003835057 0.052889367 20 8 -0.005046767 -0.008741256 -0.042349247 21 1 -0.008731949 -0.015124179 -0.036117344 22 6 -0.023595807 -0.040869136 0.027496540 23 8 0.008763473 0.015178780 -0.035907318 24 1 0.001822085 0.003155944 -0.005326108 25 1 -0.000340581 -0.000589904 0.002358338 26 6 -0.002583978 -0.004475581 0.005237399 27 6 0.005036151 0.008722870 0.002358066 28 1 -0.000362470 -0.003787665 -0.003010827 29 1 -0.003098979 -0.002207740 -0.003010827 30 1 -0.000887283 -0.001536820 -0.002685776 31 6 0.003385403 -0.007025498 0.002177794 32 1 -0.001598659 0.004318799 -0.001094477 33 1 -0.000821497 0.002767503 -0.002687585 34 1 -0.002745200 0.002879202 -0.000238667 35 6 -0.007776961 -0.000580904 0.002177794 36 1 0.004539520 0.000774920 -0.001094477 37 1 0.003866062 -0.000937812 -0.000238667 38 1 0.002807476 0.000672314 -0.002687585 39 1 0.002198421 0.003807776 0.004503041 ------------------------------------------------------------------- Cartesian Forces: Max 0.052889367 RMS 0.010978311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076602499 RMS 0.009328651 Search for a local minimum. Step number 2 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.15D-02 DEPred=-8.42D-02 R= 4.93D-01 Trust test= 4.93D-01 RLast= 3.25D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.366 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.21907. Iteration 1 RMS(Cart)= 0.17112296 RMS(Int)= 0.00927515 Iteration 2 RMS(Cart)= 0.02430899 RMS(Int)= 0.00025389 Iteration 3 RMS(Cart)= 0.00035960 RMS(Int)= 0.00021433 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00021433 ClnCor: largest displacement from symmetrization is 1.57D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90999 0.00311 -0.00023 0.00000 -0.00023 2.90977 R2 2.91578 0.00509 0.00683 0.00000 0.00683 2.92261 R3 2.91578 0.00509 0.00683 0.00000 0.00683 2.92261 R4 2.96119 -0.00498 0.06219 0.00000 0.06219 3.02338 R5 2.05467 0.00338 -0.00625 0.00000 -0.00625 2.04842 R6 2.05467 0.00338 -0.00625 0.00000 -0.00625 2.04842 R7 2.06620 0.00218 0.00780 0.00000 0.00780 2.07401 R8 2.06298 0.00108 0.00387 0.00000 0.00387 2.06685 R9 2.06296 0.00292 0.00385 0.00000 0.00385 2.06681 R10 2.06265 0.00228 0.00348 0.00000 0.00348 2.06613 R11 2.06298 0.00108 0.00387 0.00000 0.00387 2.06685 R12 2.06265 0.00228 0.00348 0.00000 0.00348 2.06613 R13 2.06296 0.00292 0.00385 0.00000 0.00385 2.06681 R14 2.68520 -0.01056 -0.00819 0.00000 -0.00788 2.67732 R15 2.71712 -0.03304 0.03073 0.00000 0.03085 2.74798 R16 2.67637 -0.00943 -0.01895 0.00000 -0.01877 2.65760 R17 2.05217 -0.00624 -0.00931 0.00000 -0.00931 2.04286 R18 2.66034 -0.01456 -0.03849 0.00000 -0.03862 2.62172 R19 2.92004 0.00466 0.01202 0.00000 0.01202 2.93205 R20 2.66852 -0.01053 -0.02852 0.00000 -0.02883 2.63969 R21 2.05731 -0.00150 -0.00303 0.00000 -0.00303 2.05428 R22 2.68973 -0.00141 -0.00266 0.00000 -0.00284 2.68689 R23 2.87892 -0.02907 -0.03810 0.00000 -0.03810 2.84082 R24 2.74718 -0.07660 -0.10655 0.00000 -0.10655 2.64063 R25 1.94367 -0.03254 -0.04942 0.00000 -0.04942 1.89425 R26 2.37867 -0.03718 -0.03746 0.00000 -0.03746 2.34121 R27 2.06562 0.00553 0.00710 0.00000 0.00710 2.07272 R28 2.91436 0.00186 0.00510 0.00000 0.00510 2.91946 R29 2.91597 0.00379 0.00706 0.00000 0.00706 2.92304 R30 2.91597 0.00379 0.00706 0.00000 0.00706 2.92304 R31 2.06220 0.00237 0.00293 0.00000 0.00293 2.06513 R32 2.06220 0.00237 0.00293 0.00000 0.00293 2.06513 R33 2.06265 0.00236 0.00347 0.00000 0.00347 2.06612 R34 2.06218 0.00210 0.00290 0.00000 0.00290 2.06508 R35 2.06327 0.00297 0.00423 0.00000 0.00423 2.06750 R36 2.06270 0.00249 0.00353 0.00000 0.00353 2.06623 R37 2.06218 0.00210 0.00290 0.00000 0.00290 2.06508 R38 2.06270 0.00249 0.00353 0.00000 0.00353 2.06623 R39 2.06327 0.00297 0.00423 0.00000 0.00423 2.06750 A1 1.88607 0.00032 -0.02994 0.00000 -0.02957 1.85650 A2 1.88607 0.00032 -0.02994 0.00000 -0.02957 1.85650 A3 1.99293 -0.00397 0.10032 0.00000 0.10077 2.09369 A4 1.92616 -0.00178 0.01893 0.00000 0.01707 1.94323 A5 1.88634 0.00252 -0.02961 0.00000 -0.02917 1.85717 A6 1.88634 0.00252 -0.02961 0.00000 -0.02917 1.85717 A7 1.92352 0.00439 0.01571 0.00000 0.01548 1.93899 A8 1.92352 0.00439 0.01571 0.00000 0.01548 1.93899 A9 1.89616 0.00021 -0.01764 0.00000 -0.01750 1.87866 A10 1.91085 -0.00482 0.00026 0.00000 -0.00027 1.91057 A11 1.90477 -0.00213 -0.00715 0.00000 -0.00702 1.89775 A12 1.90477 -0.00213 -0.00715 0.00000 -0.00702 1.89775 A13 1.91994 0.00760 0.01135 0.00000 0.01129 1.93123 A14 1.91224 0.00088 0.00196 0.00000 0.00194 1.91419 A15 1.91553 0.00236 0.00597 0.00000 0.00592 1.92145 A16 1.90495 -0.00428 -0.00692 0.00000 -0.00695 1.89800 A17 1.90465 -0.00430 -0.00730 0.00000 -0.00738 1.89727 A18 1.90640 -0.00237 -0.00516 0.00000 -0.00517 1.90123 A19 1.91994 0.00760 0.01135 0.00000 0.01129 1.93123 A20 1.91553 0.00236 0.00597 0.00000 0.00592 1.92145 A21 1.91224 0.00088 0.00196 0.00000 0.00194 1.91419 A22 1.90465 -0.00430 -0.00730 0.00000 -0.00738 1.89727 A23 1.90495 -0.00428 -0.00692 0.00000 -0.00695 1.89800 A24 1.90640 -0.00237 -0.00516 0.00000 -0.00517 1.90123 A25 1.98755 0.02428 -0.13025 0.00000 -0.13048 1.85707 A26 2.24768 -0.02021 0.18686 0.00000 0.18663 2.43431 A27 2.04796 -0.00407 -0.05661 0.00000 -0.05615 1.99181 A28 2.14121 0.01093 0.05708 0.00000 0.05755 2.19876 A29 2.06562 -0.00629 -0.03508 0.00000 -0.03532 2.03029 A30 2.07636 -0.00465 -0.02199 0.00000 -0.02223 2.05413 A31 2.07643 -0.01181 -0.02190 0.00000 -0.02186 2.05457 A32 2.11809 0.01249 0.02888 0.00000 0.02886 2.14695 A33 2.08867 -0.00067 -0.00698 0.00000 -0.00700 2.08167 A34 2.09791 0.00546 0.00429 0.00000 0.00385 2.10176 A35 2.09523 -0.00073 0.00101 0.00000 0.00123 2.09646 A36 2.09005 -0.00473 -0.00530 0.00000 -0.00508 2.08497 A37 2.10689 -0.00436 0.01523 0.00000 0.01474 2.12163 A38 2.06903 -0.01210 -0.03092 0.00000 -0.03067 2.03836 A39 2.10726 0.01646 0.01569 0.00000 0.01593 2.12319 A40 2.09597 0.00384 0.00192 0.00000 0.00187 2.09784 A41 2.16065 -0.02359 0.08077 0.00000 0.08079 2.24144 A42 2.02657 0.01975 -0.08269 0.00000 -0.08266 1.94391 A43 2.00409 -0.04562 -0.11009 0.00000 -0.11009 1.89400 A44 2.13232 0.02549 0.04624 0.00000 0.04624 2.17856 A45 2.07145 -0.01618 -0.02797 0.00000 -0.02797 2.04348 A46 2.07941 -0.00931 -0.01827 0.00000 -0.01827 2.06114 A47 1.92470 0.00565 0.01715 0.00000 0.01716 1.94186 A48 1.90743 -0.00130 -0.00390 0.00000 -0.00387 1.90356 A49 1.90743 -0.00130 -0.00390 0.00000 -0.00387 1.90356 A50 1.90515 -0.00254 -0.00669 0.00000 -0.00669 1.89846 A51 1.90515 -0.00254 -0.00669 0.00000 -0.00669 1.89846 A52 1.91395 0.00203 0.00405 0.00000 0.00398 1.91793 A53 1.91858 0.00464 0.00968 0.00000 0.00961 1.92819 A54 1.91858 0.00464 0.00968 0.00000 0.00961 1.92819 A55 1.91154 0.00091 0.00110 0.00000 0.00110 1.91263 A56 1.90624 -0.00321 -0.00536 0.00000 -0.00550 1.90074 A57 1.90438 -0.00356 -0.00762 0.00000 -0.00763 1.89676 A58 1.90438 -0.00356 -0.00762 0.00000 -0.00763 1.89676 A59 1.91828 0.00494 0.00932 0.00000 0.00927 1.92756 A60 1.91395 0.00207 0.00404 0.00000 0.00401 1.91795 A61 1.91600 0.00309 0.00655 0.00000 0.00650 1.92251 A62 1.90477 -0.00367 -0.00715 0.00000 -0.00719 1.89758 A63 1.90460 -0.00381 -0.00735 0.00000 -0.00741 1.89719 A64 1.90610 -0.00274 -0.00552 0.00000 -0.00554 1.90056 A65 1.91828 0.00494 0.00932 0.00000 0.00927 1.92756 A66 1.91600 0.00309 0.00655 0.00000 0.00650 1.92251 A67 1.91395 0.00207 0.00404 0.00000 0.00401 1.91795 A68 1.90460 -0.00381 -0.00735 0.00000 -0.00741 1.89719 A69 1.90477 -0.00367 -0.00715 0.00000 -0.00719 1.89758 A70 1.90610 -0.00274 -0.00552 0.00000 -0.00554 1.90056 D1 3.12833 -0.00073 -0.01617 0.00000 -0.01583 3.11250 D2 -1.04393 -0.00104 0.00398 0.00000 0.00467 -1.03927 D3 1.04220 -0.00088 -0.00609 0.00000 -0.00558 1.03662 D4 1.04393 0.00104 -0.00398 0.00000 -0.00467 1.03927 D5 -3.12833 0.00073 0.01617 0.00000 0.01583 -3.11250 D6 -1.04220 0.00088 0.00609 0.00000 0.00558 -1.03662 D7 -1.05546 0.00015 -0.01007 0.00000 -0.01025 -1.06571 D8 1.05546 -0.00015 0.01007 0.00000 0.01025 1.06571 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.10557 -0.00044 0.04391 0.00000 0.04405 -3.06152 D11 -1.01142 -0.00044 0.04361 0.00000 0.04375 -0.96767 D12 1.08178 -0.00136 0.04216 0.00000 0.04227 1.12405 D13 -1.04670 -0.00087 0.00061 0.00000 0.00059 -1.04610 D14 1.04746 -0.00088 0.00032 0.00000 0.00029 1.04775 D15 3.14066 -0.00180 -0.00114 0.00000 -0.00120 3.13946 D16 1.01267 0.00266 -0.04209 0.00000 -0.04218 0.97049 D17 3.10682 0.00265 -0.04239 0.00000 -0.04248 3.06434 D18 -1.08316 0.00173 -0.04385 0.00000 -0.04396 -1.12713 D19 3.10557 0.00044 -0.04391 0.00000 -0.04405 3.06152 D20 -1.08178 0.00136 -0.04216 0.00000 -0.04227 -1.12405 D21 1.01142 0.00044 -0.04361 0.00000 -0.04375 0.96767 D22 1.04670 0.00087 -0.00061 0.00000 -0.00059 1.04610 D23 -3.14066 0.00180 0.00114 0.00000 0.00120 -3.13946 D24 -1.04746 0.00088 -0.00032 0.00000 -0.00029 -1.04775 D25 -1.01267 -0.00266 0.04209 0.00000 0.04218 -0.97049 D26 1.08316 -0.00173 0.04385 0.00000 0.04396 1.12713 D27 -3.10682 -0.00265 0.04239 0.00000 0.04248 -3.06434 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.04235 -0.00035 0.00591 0.00000 0.00540 -1.03695 D31 2.09924 -0.00035 0.00591 0.00000 0.00540 2.10464 D32 1.04235 0.00035 -0.00591 0.00000 -0.00540 1.03695 D33 -2.09924 0.00035 -0.00591 0.00000 -0.00540 -2.10464 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09432 -0.00045 -0.00010 0.00000 -0.00009 2.09422 D52 -2.09432 0.00045 0.00010 0.00000 0.00009 -2.09422 D53 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 -1.04728 -0.00045 -0.00010 0.00000 -0.00009 -1.04737 D55 1.04728 0.00045 0.00010 0.00000 0.00009 1.04737 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.04943 -0.00095 -0.00272 0.00000 -0.00276 -1.05219 D71 1.04943 0.00095 0.00272 0.00000 0.00276 1.05219 D72 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D73 3.13806 -0.00123 -0.00431 0.00000 -0.00431 3.13375 D74 -1.04627 0.00066 0.00114 0.00000 0.00121 -1.04506 D75 1.04590 -0.00028 -0.00159 0.00000 -0.00155 1.04435 D76 1.04627 -0.00066 -0.00114 0.00000 -0.00121 1.04506 D77 -3.13806 0.00123 0.00431 0.00000 0.00431 -3.13375 D78 -1.04590 0.00028 0.00159 0.00000 0.00155 -1.04435 D79 1.04245 -0.00169 -0.00579 0.00000 -0.00578 1.03667 D80 3.13640 -0.00184 -0.00632 0.00000 -0.00632 3.13008 D81 -1.05259 -0.00201 -0.00658 0.00000 -0.00659 -1.05918 D82 -3.13445 0.00288 0.00871 0.00000 0.00873 -3.12572 D83 -1.04049 0.00272 0.00818 0.00000 0.00819 -1.03230 D84 1.05370 0.00256 0.00792 0.00000 0.00792 1.06162 D85 -1.04809 -0.00054 -0.00109 0.00000 -0.00109 -1.04918 D86 1.04586 -0.00069 -0.00163 0.00000 -0.00163 1.04423 D87 3.14005 -0.00086 -0.00188 0.00000 -0.00190 3.13815 D88 -1.04245 0.00169 0.00579 0.00000 0.00578 -1.03667 D89 1.05259 0.00201 0.00658 0.00000 0.00659 1.05918 D90 -3.13640 0.00184 0.00632 0.00000 0.00632 -3.13008 D91 3.13445 -0.00288 -0.00871 0.00000 -0.00873 3.12572 D92 -1.05370 -0.00256 -0.00792 0.00000 -0.00792 -1.06162 D93 1.04049 -0.00272 -0.00818 0.00000 -0.00819 1.03230 D94 1.04809 0.00054 0.00109 0.00000 0.00109 1.04918 D95 -3.14005 0.00086 0.00188 0.00000 0.00190 -3.13815 D96 -1.04586 0.00069 0.00163 0.00000 0.00163 -1.04423 Item Value Threshold Converged? Maximum Force 0.076602 0.000450 NO RMS Force 0.009329 0.000300 NO Maximum Displacement 0.750223 0.001800 NO RMS Displacement 0.187318 0.001200 NO Predicted change in Energy=-5.319328D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011210 -0.019416 0.008363 2 6 0 -0.310810 -0.538339 1.426774 3 1 0 0.605142 -0.721955 1.976614 4 1 0 -0.927802 0.163091 1.976614 5 1 0 -0.857256 -1.484811 1.326120 6 6 0 -1.380425 0.163351 -0.687158 7 1 0 -1.246097 0.454807 -1.732744 8 1 0 -1.939060 -0.776317 -0.653155 9 1 0 -1.959478 0.938893 -0.178584 10 6 0 0.831679 -1.113808 -0.687158 11 1 0 1.016923 -0.851748 -1.732744 12 1 0 1.792844 -1.227511 -0.178584 13 1 0 0.297220 -2.067433 -0.653155 14 6 0 0.782680 1.355642 -0.188231 15 6 0 0.897694 1.554852 -1.586209 16 6 0 1.526239 2.643524 -2.216700 17 6 0 2.089945 3.619890 -1.408187 18 6 0 2.026352 3.509745 -0.017124 19 6 0 1.389222 2.406203 0.613662 20 8 0 1.449615 2.510807 2.005792 21 1 0 1.936842 3.354709 2.240812 22 6 0 2.663693 4.613651 0.779806 23 8 0 2.694048 4.666227 2.017233 24 1 0 3.134253 5.428685 0.216478 25 1 0 2.585578 4.478353 -1.854425 26 6 0 1.612379 2.792722 -3.758681 27 6 0 0.928046 1.607424 -4.475279 28 1 0 1.411041 0.665692 -4.203043 29 1 0 -0.129014 1.554844 -4.203043 30 1 0 1.004597 1.740013 -5.557849 31 6 0 0.906979 4.103357 -4.179695 32 1 0 1.380988 4.963077 -3.699706 33 1 0 0.970024 4.228024 -5.264812 34 1 0 -0.146181 4.075070 -3.887144 35 6 0 3.100121 2.837146 -4.179695 36 1 0 3.607657 3.677509 -3.699706 37 1 0 3.602204 1.910939 -3.887144 38 1 0 3.176564 2.954077 -5.264812 39 1 0 0.458590 0.794301 -2.216596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539783 0.000000 3 H 2.178867 1.083978 0.000000 4 H 2.178867 1.083978 1.770092 0.000000 5 H 2.144682 1.097517 1.773048 1.773048 0.000000 6 C 1.546578 2.470861 3.438303 2.701953 2.653947 7 H 2.186615 3.441461 4.309431 3.734401 3.642797 8 H 2.174192 2.652157 3.659454 2.969986 2.364275 9 H 2.179233 2.734501 3.739060 2.512191 3.058328 10 C 1.546578 2.470861 2.701953 3.438303 2.653947 11 H 2.186615 3.441461 3.734401 4.309431 3.642797 12 H 2.179233 2.734501 2.512191 3.739060 3.058328 13 H 2.174192 2.652157 2.969986 3.659454 2.364275 14 C 1.599905 2.718662 3.005742 3.005742 3.612592 15 C 2.418075 3.862641 4.238295 4.238295 4.560818 16 C 3.795511 5.174350 5.455158 5.455158 5.939341 17 C 4.434638 5.575975 5.702029 5.702029 6.497723 18 C 4.075204 4.892255 4.888979 4.888979 5.921579 19 C 2.865523 3.495939 3.501113 3.501113 4.549093 20 O 3.539176 3.568144 3.341368 3.341368 4.663537 21 H 4.490374 4.568415 4.296791 4.296791 5.662561 22 C 5.405140 5.984081 5.842830 5.842830 7.063057 23 O 5.771415 6.038652 5.779073 5.779073 7.136152 24 H 6.294367 6.995616 6.879306 6.879306 8.059769 25 H 5.517537 6.657517 6.755901 6.755901 7.584741 26 C 4.973407 6.456281 6.801551 6.801551 7.088835 27 C 4.861260 6.401038 6.867109 6.867109 6.812154 28 H 4.497568 6.009102 6.384607 6.626535 6.351495 29 H 4.497568 6.009102 6.626535 6.384607 6.351495 30 H 5.925384 7.463655 7.936561 7.936561 7.826559 31 C 5.948122 7.379759 7.827827 7.536064 8.040780 32 H 6.365001 7.707695 8.071068 7.784022 8.476080 33 H 6.841780 8.314811 8.779162 8.518432 8.911556 34 H 5.653141 7.039060 7.613120 7.092121 7.654804 35 C 5.948122 7.379759 7.536064 7.827827 8.040780 36 H 6.365001 7.707695 7.784022 8.071068 8.476080 37 H 5.653141 7.039060 7.092121 7.613120 7.654804 38 H 6.841780 8.314811 8.518432 8.779162 8.911556 39 H 2.415221 3.955003 4.461337 4.461337 4.413235 6 7 8 9 10 6 C 0.000000 7 H 1.093728 0.000000 8 H 1.093711 1.778026 0.000000 9 H 1.093351 1.777264 1.779770 0.000000 10 C 2.554317 2.805522 2.791424 3.501826 0.000000 11 H 2.805522 2.613110 3.147862 3.805361 1.093728 12 H 3.501826 3.805361 3.788918 4.332809 1.093351 13 H 2.791424 3.147862 2.582233 3.788918 1.093711 14 C 2.519823 2.704248 3.488448 2.773663 2.519823 15 C 2.816806 2.414003 3.788418 3.244110 2.816806 16 C 4.115757 3.565184 5.113539 4.382911 4.115757 17 C 4.950860 4.610017 6.010789 5.009740 4.950860 18 C 4.822182 4.794259 5.873616 4.745756 4.822182 19 C 3.793872 4.032179 4.776057 3.740915 3.793872 20 O 4.557594 5.046846 5.418331 4.343309 4.557594 21 H 5.455459 5.859153 6.361056 5.183720 5.455459 22 C 6.189672 6.236613 7.231214 5.982981 6.189672 23 O 6.647628 6.879180 7.630068 6.353734 6.647628 24 H 6.994470 6.908428 8.062060 6.801500 6.994470 25 H 5.975863 5.557469 7.037539 5.999480 5.975863 26 C 5.030380 4.212024 5.915661 5.386273 5.030380 27 C 4.665216 3.684687 5.339583 5.219800 4.665216 28 H 4.517309 3.634176 5.089624 5.256549 3.982930 29 H 3.982930 2.925804 4.616522 4.463885 4.517309 30 H 5.647816 4.620477 6.249245 6.193871 5.647816 31 C 5.740529 4.892363 6.659402 5.851435 6.278717 32 H 6.303826 5.576290 7.296906 6.304845 6.804830 33 H 6.557522 5.623510 7.400918 6.728305 7.036279 34 H 5.202386 4.354027 6.099922 5.184310 6.174186 35 C 6.278717 5.527451 7.133508 6.723972 5.740529 36 H 6.804830 6.149282 7.738482 7.133815 6.303826 37 H 6.174186 5.501616 6.955978 6.755043 5.202386 38 H 7.036279 6.187228 7.832805 7.503974 6.557522 39 H 2.473713 1.804252 3.264952 3.165668 2.473713 11 12 13 14 15 11 H 0.000000 12 H 1.777264 0.000000 13 H 1.778026 1.779770 0.000000 14 C 2.704248 2.773663 3.488448 0.000000 15 C 2.414003 3.244110 3.788418 1.416776 0.000000 16 C 3.565184 4.382911 5.113539 2.515195 1.406340 17 C 4.610017 5.009740 6.010789 2.885144 2.391137 18 C 4.794259 4.745756 5.873616 2.493223 2.749092 19 C 4.032179 3.740915 4.776057 1.454168 2.409529 20 O 5.046846 4.343309 5.418331 2.567674 3.757784 21 H 5.859153 5.183720 6.361056 3.350912 4.354928 22 C 6.236613 5.982981 7.231214 3.884576 4.251238 23 O 6.879180 6.353734 7.630068 4.413318 5.088451 24 H 6.908428 6.801500 8.062060 4.720526 4.822702 25 H 5.557469 5.999480 7.037539 3.972149 3.386407 26 C 4.212024 5.386273 5.915661 3.937221 2.600525 27 C 3.684687 5.219800 5.339583 4.296894 2.889707 28 H 2.925804 4.463885 4.616522 4.121842 2.811041 29 H 3.634176 5.256549 5.089624 4.121842 2.811041 30 H 4.620477 6.193871 6.249245 5.387930 3.977391 31 C 5.527451 6.723972 7.133508 4.847387 3.636087 32 H 6.149282 7.133815 7.738482 5.069716 4.039361 33 H 6.187228 7.503974 7.832805 5.835868 4.547879 34 H 5.501616 6.755043 6.955978 4.684018 3.568680 35 C 4.892363 5.851435 6.659402 4.847387 3.636087 36 H 5.576290 6.304845 7.296906 5.069716 4.039361 37 H 4.354027 5.184310 6.099922 4.684018 3.568680 38 H 5.623510 6.728305 7.400918 5.835868 4.547879 39 H 1.804252 3.165668 3.264952 2.129413 1.081036 16 17 18 19 20 16 C 0.000000 17 C 1.387354 0.000000 18 C 2.416318 1.396865 0.000000 19 C 2.843597 2.460065 1.421841 0.000000 20 O 4.225273 3.646278 2.328668 1.397361 0.000000 21 H 4.532526 3.661824 2.265022 1.961420 1.002394 22 C 3.762214 2.470640 1.503299 2.554350 2.720106 23 O 4.835421 3.632253 2.433490 2.963156 2.488891 24 H 4.032764 2.646101 2.228080 3.512589 3.814926 25 H 2.149429 1.087079 2.150955 3.437517 4.479166 26 C 1.551575 2.537145 3.832068 4.395063 5.773658 27 C 2.555878 3.847997 4.969934 5.171851 6.564481 28 H 2.805467 4.123035 5.097957 5.121572 6.477313 29 H 2.805467 4.123035 5.097957 5.121572 6.477313 30 H 3.500245 4.683120 5.905554 6.219268 7.615828 31 C 2.523478 3.051951 4.351134 5.107754 6.410220 32 H 2.756943 2.749151 4.011244 5.014261 6.210560 33 H 3.480087 4.061725 5.400925 6.168567 7.486023 34 H 2.763457 3.369373 4.473986 5.039824 6.302395 35 C 2.523478 3.051951 4.351134 5.107754 6.410220 36 H 2.756943 2.749151 4.011244 5.014261 6.210560 37 H 2.763457 3.369373 4.473986 5.039824 6.302395 38 H 3.480087 4.061725 5.400925 6.168567 7.486023 39 H 2.135298 3.361368 3.830038 3.387427 4.664449 21 22 23 24 25 21 H 0.000000 22 C 2.061015 0.000000 23 O 1.530826 1.238915 0.000000 24 H 3.135777 1.096835 2.004456 0.000000 25 H 4.295858 2.638860 3.877731 2.343675 0.000000 26 C 6.034486 5.001891 6.167756 5.006625 2.722988 27 C 7.012599 6.298078 7.391059 6.440649 4.225935 28 H 7.002182 6.479530 7.506146 6.722182 4.629463 29 H 7.002182 6.479530 7.506146 6.722182 4.629463 30 H 8.018444 7.153759 8.294507 7.175276 4.869637 31 C 6.545532 5.286123 6.473975 5.103290 2.892265 32 H 6.179448 4.672629 5.873299 4.315926 2.256337 33 H 7.617862 6.289248 7.496163 6.014151 3.781987 34 H 6.512277 5.474111 6.578604 5.425240 3.428862 35 C 6.545532 5.286123 6.473975 5.103290 2.892265 36 H 6.179448 4.672629 5.873299 4.315926 2.256337 37 H 6.512277 5.474111 6.578604 5.425240 3.428862 38 H 7.617862 6.289248 7.496163 6.014151 3.781987 39 H 5.348776 5.331823 6.157466 5.878480 4.269366 26 27 28 29 30 26 C 0.000000 27 C 1.544912 0.000000 28 H 2.182258 1.092819 0.000000 29 H 2.182258 1.092819 1.778303 0.000000 30 H 2.171313 1.093343 1.776193 1.776193 0.000000 31 C 1.546805 2.513463 3.474502 2.751136 2.737560 32 H 2.183452 3.473770 4.326866 3.761584 3.739319 33 H 2.177417 2.737275 3.743269 3.079145 2.505447 34 H 2.180241 2.754840 3.761461 2.540005 3.093224 35 C 1.546805 2.513463 2.751136 3.474502 2.737560 36 H 2.183452 3.473770 3.761584 4.326866 3.739319 37 H 2.180241 2.754840 2.540005 3.761461 3.093224 38 H 2.177417 2.737275 3.079145 3.743269 2.505447 39 H 2.775417 2.446059 2.206734 2.206734 3.515177 31 32 33 34 35 31 C 0.000000 32 H 1.092791 0.000000 33 H 1.094074 1.777288 0.000000 34 H 1.093404 1.776495 1.779685 0.000000 35 C 2.532422 2.775859 2.765744 3.486620 0.000000 36 H 2.775859 2.571135 3.116044 3.779482 1.092791 37 H 3.486620 3.779482 3.767656 4.328262 1.093404 38 H 2.765744 3.116044 2.547894 3.767656 1.094074 39 H 3.873584 4.519859 4.619918 3.730941 3.873584 36 37 38 39 36 H 0.000000 37 H 1.776495 0.000000 38 H 1.777288 1.779685 0.000000 39 H 4.519859 3.730941 4.619918 0.000000 Stoichiometry C15H22O2 Framework group CS[SG(C11H6O2),X(C4H16)] Deg. of freedom 65 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662595 -2.576676 0.000000 2 6 0 -0.098544 -3.915182 0.000000 3 1 0 -0.716801 -4.012442 0.885046 4 1 0 -0.716801 -4.012442 -0.885046 5 1 0 0.646254 -4.721296 0.000000 6 6 0 1.534799 -2.571229 -1.277159 7 1 0 2.170179 -1.681471 -1.306555 8 1 0 2.172853 -3.459428 -1.291116 9 1 0 0.898702 -2.577390 -2.166404 10 6 0 1.534799 -2.571229 1.277159 11 1 0 2.170179 -1.681471 1.306555 12 1 0 0.898702 -2.577390 2.166404 13 1 0 2.172853 -3.459428 1.291116 14 6 0 -0.147388 -1.196958 0.000000 15 6 0 0.822139 -0.163870 0.000000 16 6 0 0.557702 1.217385 0.000000 17 6 0 -0.769877 1.620232 0.000000 18 6 0 -1.796487 0.672971 0.000000 19 6 0 -1.521835 -0.722091 0.000000 20 8 0 -2.700159 -1.473205 0.000000 21 1 0 -3.479536 -0.842835 0.000000 22 6 0 -3.204471 1.199742 0.000000 23 8 0 -4.223466 0.495072 0.000000 24 1 0 -3.329975 2.289373 0.000000 25 1 0 -1.018817 2.678423 0.000000 26 6 0 1.676649 2.292253 0.000000 27 6 0 3.078059 1.642019 0.000000 28 1 0 3.211267 1.020795 0.889152 29 1 0 3.211267 1.020795 -0.889152 30 1 0 3.844072 2.422162 0.000000 31 6 0 1.534799 3.169290 -1.266211 32 1 0 0.556694 3.656247 -1.285568 33 1 0 2.311117 3.940178 -1.273947 34 1 0 1.637899 2.553950 -2.164131 35 6 0 1.534799 3.169290 1.266211 36 1 0 0.556694 3.656247 1.285568 37 1 0 1.637899 2.553950 2.164131 38 1 0 2.311117 3.940178 1.273947 39 1 0 1.856736 -0.477315 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4919724 0.4010573 0.2451912 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 299 basis functions, 564 primitive gaussians, 299 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1252.8688477908 Hartrees. NAtoms= 39 NActive= 39 NUniq= 29 SFac= 1.81D+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= 299 RedAO= T EigKep= 5.08D-04 NBF= 201 98 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 201 98 Initial guess from the checkpoint file: "/scratch/webmo-13362/313499/Gau-2669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.000000 0.007069 Ang= 0.81 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -735.268759732 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005936398 0.010282142 0.012094593 2 6 0.004349460 0.007533486 -0.006704834 3 1 0.004929219 -0.000725550 0.006162328 4 1 -0.003092954 0.003906054 0.006162328 5 1 0.000688355 0.001192266 0.002662036 6 6 0.003712228 -0.002570152 -0.001112463 7 1 -0.008216422 -0.001812789 0.001684091 8 1 -0.002114720 -0.000928206 -0.000465717 9 1 -0.001658674 0.000505696 -0.000477145 10 6 -0.004081931 0.001929808 -0.001112463 11 1 0.002538290 -0.008022025 0.001684091 12 1 0.001267283 -0.001183606 -0.000477145 13 1 0.000253510 -0.002295504 -0.000465717 14 6 0.003997765 0.006924332 -0.005248309 15 6 0.011116380 0.019254134 0.006043602 16 6 -0.000713505 -0.001235827 -0.010236462 17 6 -0.001194720 -0.002069316 0.000335641 18 6 0.012440008 0.021546725 -0.001417824 19 6 -0.001063012 -0.001841192 0.037107868 20 8 -0.020983489 -0.036344469 -0.032340355 21 1 -0.003106325 -0.005380312 -0.000139659 22 6 -0.012420041 -0.021512142 -0.001292423 23 8 0.003339639 0.005784424 -0.008303739 24 1 0.000695252 0.001204212 -0.005830297 25 1 0.000457932 0.000793162 0.001694590 26 6 -0.002752598 -0.004767640 0.005353717 27 6 0.004138302 0.007167748 0.003604831 28 1 -0.000255871 -0.002778119 -0.002010946 29 1 -0.002277987 -0.001610650 -0.002010946 30 1 -0.000698682 -0.001210154 -0.001387057 31 6 0.003446742 -0.005819358 0.001435924 32 1 -0.001323977 0.002856554 -0.001141277 33 1 -0.000621068 0.001850325 -0.001442113 34 1 -0.001488807 0.001853743 -0.000288666 35 6 -0.006763083 0.000075287 0.001435924 36 1 0.003135837 0.000281679 -0.001141277 37 1 0.002349793 -0.000362473 -0.000288666 38 1 0.001912963 0.000387302 -0.001442113 39 1 0.004122514 0.007140404 -0.000683952 ------------------------------------------------------------------- Cartesian Forces: Max 0.037107868 RMS 0.007997537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078955559 RMS 0.011376070 Search for a local minimum. Step number 3 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77952. Iteration 1 RMS(Cart)= 0.13256147 RMS(Int)= 0.00551833 Iteration 2 RMS(Cart)= 0.01736617 RMS(Int)= 0.00007473 Iteration 3 RMS(Cart)= 0.00015588 RMS(Int)= 0.00001993 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001993 ClnCor: largest displacement from symmetrization is 5.43D-08 for atom 36. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90977 0.00228 0.00018 0.00000 0.00018 2.90994 R2 2.92261 0.00693 -0.00532 0.00000 -0.00532 2.91729 R3 2.92261 0.00693 -0.00532 0.00000 -0.00532 2.91729 R4 3.02338 -0.00654 -0.04848 0.00000 -0.04848 2.97490 R5 2.04842 0.00741 0.00487 0.00000 0.00487 2.05329 R6 2.04842 0.00741 0.00487 0.00000 0.00487 2.05329 R7 2.07401 -0.00162 -0.00608 0.00000 -0.00608 2.06792 R8 2.06685 -0.00310 -0.00302 0.00000 -0.00302 2.06383 R9 2.06681 0.00186 -0.00300 0.00000 -0.00300 2.06381 R10 2.06613 0.00102 -0.00271 0.00000 -0.00271 2.06342 R11 2.06685 -0.00310 -0.00302 0.00000 -0.00302 2.06383 R12 2.06613 0.00102 -0.00271 0.00000 -0.00271 2.06342 R13 2.06681 0.00186 -0.00300 0.00000 -0.00300 2.06381 R14 2.67732 0.00322 0.00614 0.00000 0.00611 2.68343 R15 2.74798 -0.04172 -0.02405 0.00000 -0.02406 2.72392 R16 2.65760 -0.00442 0.01463 0.00000 0.01461 2.67221 R17 2.04286 -0.00630 0.00725 0.00000 0.00725 2.05012 R18 2.62172 -0.00010 0.03011 0.00000 0.03012 2.65184 R19 2.93205 -0.00094 -0.00937 0.00000 -0.00937 2.92268 R20 2.63969 0.00289 0.02247 0.00000 0.02250 2.66219 R21 2.05428 0.00014 0.00236 0.00000 0.00236 2.05664 R22 2.68689 0.01779 0.00222 0.00000 0.00223 2.68912 R23 2.84082 -0.02240 0.02970 0.00000 0.02970 2.87052 R24 2.64063 -0.03652 0.08306 0.00000 0.08306 2.72369 R25 1.89425 -0.00607 0.03853 0.00000 0.03853 1.93278 R26 2.34121 -0.00797 0.02920 0.00000 0.02920 2.37041 R27 2.07272 0.00419 -0.00553 0.00000 -0.00553 2.06719 R28 2.91946 -0.00077 -0.00398 0.00000 -0.00398 2.91549 R29 2.92304 0.00101 -0.00551 0.00000 -0.00551 2.91753 R30 2.92304 0.00101 -0.00551 0.00000 -0.00551 2.91753 R31 2.06513 0.00178 -0.00228 0.00000 -0.00228 2.06285 R32 2.06513 0.00178 -0.00228 0.00000 -0.00228 2.06285 R33 2.06612 0.00118 -0.00271 0.00000 -0.00271 2.06341 R34 2.06508 0.00117 -0.00226 0.00000 -0.00226 2.06282 R35 2.06750 0.00161 -0.00330 0.00000 -0.00330 2.06420 R36 2.06623 0.00131 -0.00275 0.00000 -0.00275 2.06348 R37 2.06508 0.00117 -0.00226 0.00000 -0.00226 2.06282 R38 2.06623 0.00131 -0.00275 0.00000 -0.00275 2.06348 R39 2.06750 0.00161 -0.00330 0.00000 -0.00330 2.06420 A1 1.85650 0.00226 0.02305 0.00000 0.02302 1.87952 A2 1.85650 0.00226 0.02305 0.00000 0.02302 1.87952 A3 2.09369 -0.01928 -0.07855 0.00000 -0.07859 2.01510 A4 1.94323 -0.00507 -0.01330 0.00000 -0.01313 1.93009 A5 1.85717 0.00974 0.02274 0.00000 0.02270 1.87987 A6 1.85717 0.00974 0.02274 0.00000 0.02270 1.87987 A7 1.93899 0.00222 -0.01206 0.00000 -0.01204 1.92695 A8 1.93899 0.00222 -0.01206 0.00000 -0.01204 1.92695 A9 1.87866 0.00307 0.01364 0.00000 0.01363 1.89229 A10 1.91057 -0.00331 0.00021 0.00000 0.00027 1.91084 A11 1.89775 -0.00214 0.00547 0.00000 0.00546 1.90321 A12 1.89775 -0.00214 0.00547 0.00000 0.00546 1.90321 A13 1.93123 0.01135 -0.00880 0.00000 -0.00880 1.92243 A14 1.91419 -0.00042 -0.00152 0.00000 -0.00151 1.91267 A15 1.92145 -0.00004 -0.00462 0.00000 -0.00461 1.91684 A16 1.89800 -0.00515 0.00542 0.00000 0.00542 1.90342 A17 1.89727 -0.00461 0.00575 0.00000 0.00576 1.90303 A18 1.90123 -0.00140 0.00403 0.00000 0.00403 1.90526 A19 1.93123 0.01135 -0.00880 0.00000 -0.00880 1.92243 A20 1.92145 -0.00004 -0.00462 0.00000 -0.00461 1.91684 A21 1.91419 -0.00042 -0.00152 0.00000 -0.00151 1.91267 A22 1.89727 -0.00461 0.00575 0.00000 0.00576 1.90303 A23 1.89800 -0.00515 0.00542 0.00000 0.00542 1.90342 A24 1.90123 -0.00140 0.00403 0.00000 0.00403 1.90526 A25 1.85707 0.07090 0.10171 0.00000 0.10174 1.95880 A26 2.43431 -0.07896 -0.14548 0.00000 -0.14546 2.28885 A27 1.99181 0.00806 0.04377 0.00000 0.04372 2.03553 A28 2.19876 0.00264 -0.04486 0.00000 -0.04491 2.15386 A29 2.03029 0.00416 0.02753 0.00000 0.02756 2.05785 A30 2.05413 -0.00680 0.01733 0.00000 0.01735 2.07148 A31 2.05457 -0.00801 0.01704 0.00000 0.01704 2.07161 A32 2.14695 0.00276 -0.02250 0.00000 -0.02250 2.12445 A33 2.08167 0.00525 0.00546 0.00000 0.00546 2.08713 A34 2.10176 0.00281 -0.00300 0.00000 -0.00296 2.09880 A35 2.09646 0.00057 -0.00096 0.00000 -0.00098 2.09548 A36 2.08497 -0.00338 0.00396 0.00000 0.00394 2.08891 A37 2.12163 -0.00516 -0.01149 0.00000 -0.01144 2.11018 A38 2.03836 -0.01610 0.02391 0.00000 0.02389 2.06225 A39 2.12319 0.02127 -0.01242 0.00000 -0.01244 2.11075 A40 2.09784 -0.00033 -0.00146 0.00000 -0.00145 2.09639 A41 2.24144 -0.06075 -0.06298 0.00000 -0.06298 2.17846 A42 1.94391 0.06108 0.06444 0.00000 0.06443 2.00834 A43 1.89400 0.00250 0.08582 0.00000 0.08582 1.97982 A44 2.17856 0.01401 -0.03604 0.00000 -0.03604 2.14252 A45 2.04348 -0.01145 0.02180 0.00000 0.02180 2.06528 A46 2.06114 -0.00256 0.01424 0.00000 0.01424 2.07538 A47 1.94186 0.00196 -0.01338 0.00000 -0.01338 1.92848 A48 1.90356 0.00001 0.00302 0.00000 0.00301 1.90658 A49 1.90356 0.00001 0.00302 0.00000 0.00301 1.90658 A50 1.89846 -0.00113 0.00521 0.00000 0.00521 1.90367 A51 1.89846 -0.00113 0.00521 0.00000 0.00521 1.90367 A52 1.91793 0.00028 -0.00310 0.00000 -0.00310 1.91484 A53 1.92819 0.00318 -0.00749 0.00000 -0.00748 1.92070 A54 1.92819 0.00318 -0.00749 0.00000 -0.00748 1.92070 A55 1.91263 0.00071 -0.00085 0.00000 -0.00085 1.91178 A56 1.90074 -0.00229 0.00428 0.00000 0.00430 1.90504 A57 1.89676 -0.00249 0.00594 0.00000 0.00595 1.90270 A58 1.89676 -0.00249 0.00594 0.00000 0.00595 1.90270 A59 1.92756 0.00372 -0.00723 0.00000 -0.00722 1.92033 A60 1.91795 0.00141 -0.00312 0.00000 -0.00312 1.91483 A61 1.92251 0.00185 -0.00507 0.00000 -0.00507 1.91744 A62 1.89758 -0.00270 0.00560 0.00000 0.00561 1.90318 A63 1.89719 -0.00263 0.00578 0.00000 0.00579 1.90297 A64 1.90056 -0.00182 0.00432 0.00000 0.00432 1.90488 A65 1.92756 0.00372 -0.00723 0.00000 -0.00722 1.92033 A66 1.92251 0.00185 -0.00507 0.00000 -0.00507 1.91744 A67 1.91795 0.00141 -0.00312 0.00000 -0.00312 1.91483 A68 1.89719 -0.00263 0.00578 0.00000 0.00579 1.90297 A69 1.89758 -0.00270 0.00560 0.00000 0.00561 1.90318 A70 1.90056 -0.00182 0.00432 0.00000 0.00432 1.90488 D1 3.11250 -0.00123 0.01234 0.00000 0.01231 3.12481 D2 -1.03927 -0.00238 -0.00364 0.00000 -0.00370 -1.04297 D3 1.03662 -0.00181 0.00435 0.00000 0.00431 1.04092 D4 1.03927 0.00238 0.00364 0.00000 0.00370 1.04297 D5 -3.11250 0.00123 -0.01234 0.00000 -0.01231 -3.12481 D6 -1.03662 0.00181 -0.00435 0.00000 -0.00431 -1.04092 D7 -1.06571 0.00057 0.00799 0.00000 0.00801 -1.05770 D8 1.06571 -0.00057 -0.00799 0.00000 -0.00801 1.05770 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.06152 -0.00514 -0.03434 0.00000 -0.03436 -3.09588 D11 -0.96767 -0.00464 -0.03410 0.00000 -0.03412 -1.00179 D12 1.12405 -0.00665 -0.03295 0.00000 -0.03296 1.09109 D13 -1.04610 -0.00375 -0.00046 0.00000 -0.00046 -1.04656 D14 1.04775 -0.00326 -0.00023 0.00000 -0.00022 1.04752 D15 3.13946 -0.00527 0.00093 0.00000 0.00094 3.14040 D16 0.97049 0.01082 0.03288 0.00000 0.03288 1.00338 D17 3.06434 0.01131 0.03311 0.00000 0.03312 3.09747 D18 -1.12713 0.00931 0.03427 0.00000 0.03428 -1.09285 D19 3.06152 0.00514 0.03434 0.00000 0.03436 3.09588 D20 -1.12405 0.00665 0.03295 0.00000 0.03296 -1.09109 D21 0.96767 0.00464 0.03410 0.00000 0.03412 1.00179 D22 1.04610 0.00375 0.00046 0.00000 0.00046 1.04656 D23 -3.13946 0.00527 -0.00093 0.00000 -0.00094 -3.14040 D24 -1.04775 0.00326 0.00023 0.00000 0.00022 -1.04752 D25 -0.97049 -0.01082 -0.03288 0.00000 -0.03288 -1.00338 D26 1.12713 -0.00931 -0.03427 0.00000 -0.03428 1.09285 D27 -3.06434 -0.01131 -0.03311 0.00000 -0.03312 -3.09747 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.03695 -0.00192 -0.00421 0.00000 -0.00416 -1.04111 D31 2.10464 -0.00192 -0.00421 0.00000 -0.00416 2.10048 D32 1.03695 0.00192 0.00421 0.00000 0.00416 1.04111 D33 -2.10464 0.00192 0.00421 0.00000 0.00416 -2.10048 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09422 -0.00017 0.00007 0.00000 0.00007 2.09430 D52 -2.09422 0.00017 -0.00007 0.00000 -0.00007 -2.09430 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 -1.04737 -0.00017 0.00007 0.00000 0.00007 -1.04730 D55 1.04737 0.00017 -0.00007 0.00000 -0.00007 1.04730 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D68 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.05219 -0.00065 0.00215 0.00000 0.00215 -1.05003 D71 1.05219 0.00065 -0.00215 0.00000 -0.00215 1.05003 D72 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D73 3.13375 -0.00114 0.00336 0.00000 0.00336 3.13711 D74 -1.04506 0.00015 -0.00094 0.00000 -0.00095 -1.04601 D75 1.04435 -0.00050 0.00121 0.00000 0.00120 1.04555 D76 1.04506 -0.00015 0.00094 0.00000 0.00095 1.04601 D77 -3.13375 0.00114 -0.00336 0.00000 -0.00336 -3.13711 D78 -1.04435 0.00050 -0.00121 0.00000 -0.00120 -1.04555 D79 1.03667 -0.00033 0.00451 0.00000 0.00451 1.04117 D80 3.13008 -0.00042 0.00493 0.00000 0.00493 3.13501 D81 -1.05918 -0.00062 0.00514 0.00000 0.00514 -1.05404 D82 -3.12572 0.00138 -0.00681 0.00000 -0.00681 -3.13252 D83 -1.03230 0.00129 -0.00638 0.00000 -0.00638 -1.03869 D84 1.06162 0.00109 -0.00618 0.00000 -0.00618 1.05545 D85 -1.04918 -0.00051 0.00085 0.00000 0.00085 -1.04833 D86 1.04423 -0.00061 0.00127 0.00000 0.00127 1.04550 D87 3.13815 -0.00081 0.00148 0.00000 0.00148 3.13963 D88 -1.03667 0.00033 -0.00451 0.00000 -0.00451 -1.04117 D89 1.05918 0.00062 -0.00514 0.00000 -0.00514 1.05404 D90 -3.13008 0.00042 -0.00493 0.00000 -0.00493 -3.13501 D91 3.12572 -0.00138 0.00681 0.00000 0.00681 3.13252 D92 -1.06162 -0.00109 0.00618 0.00000 0.00618 -1.05545 D93 1.03230 -0.00129 0.00638 0.00000 0.00638 1.03869 D94 1.04918 0.00051 -0.00085 0.00000 -0.00085 1.04833 D95 -3.13815 0.00081 -0.00148 0.00000 -0.00148 -3.13963 D96 -1.04423 0.00061 -0.00127 0.00000 -0.00127 -1.04550 Item Value Threshold Converged? Maximum Force 0.078956 0.000450 NO RMS Force 0.011376 0.000300 NO Maximum Displacement 0.583056 0.001800 NO RMS Displacement 0.145868 0.001200 NO Predicted change in Energy=-3.269700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009921 -0.017184 0.005189 2 6 0 -0.184357 -0.319315 1.505025 3 1 0 0.784541 -0.415604 1.987280 4 1 0 -0.752194 0.471631 1.987280 5 1 0 -0.729144 -1.262914 1.606597 6 6 0 -1.417867 0.082357 -0.620092 7 1 0 -1.340429 0.250535 -1.696415 8 1 0 -1.963796 -0.846741 -0.442698 9 1 0 -1.965839 0.911880 -0.168540 10 6 0 0.780257 -1.186731 -0.620092 11 1 0 0.887185 -1.035578 -1.696415 12 1 0 1.772630 -1.246527 -0.168540 13 1 0 0.248598 -2.124068 -0.442698 14 6 0 0.758954 1.314547 -0.331843 15 6 0 0.880647 1.525326 -1.730842 16 6 0 1.528856 2.648057 -2.295559 17 6 0 2.083506 3.608739 -1.436093 18 6 0 1.991379 3.449169 -0.039423 19 6 0 1.338334 2.318062 0.525484 20 8 0 1.317205 2.281465 1.966180 21 1 0 1.780246 3.083476 2.400292 22 6 0 2.608367 4.517825 0.846415 23 8 0 2.576459 4.462557 2.099158 24 1 0 3.099990 5.369340 0.366972 25 1 0 2.587440 4.481577 -1.846783 26 6 0 1.638942 2.838730 -3.826425 27 6 0 0.962165 1.666519 -4.566800 28 1 0 1.445945 0.725389 -4.298756 29 1 0 -0.094767 1.614919 -4.298756 30 1 0 1.048900 1.816749 -5.644844 31 6 0 0.942480 4.157327 -4.226229 32 1 0 1.415765 4.999244 -3.717545 33 1 0 1.021522 4.303096 -5.305899 34 1 0 -0.112297 4.119455 -3.946305 35 6 0 3.129111 2.894875 -4.226229 36 1 0 3.621590 3.725710 -3.717545 37 1 0 3.623701 1.962475 -3.946305 38 1 0 3.215829 3.036212 -5.305899 39 1 0 0.451894 0.782703 -2.395398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539876 0.000000 3 H 2.172232 1.086557 0.000000 4 H 2.172232 1.086557 1.774469 0.000000 5 H 2.152587 1.094298 1.775977 1.775977 0.000000 6 C 1.543761 2.489781 3.449197 2.719015 2.691141 7 H 2.176553 3.451152 4.304515 3.736912 3.684303 8 H 2.169423 2.690391 3.693782 3.018423 2.428410 9 H 2.172316 2.736848 3.738230 2.512830 3.067614 10 C 1.543761 2.489781 2.719015 3.449197 2.691141 11 H 2.176553 3.451152 3.736912 4.304515 3.684303 12 H 2.172316 2.736848 2.512830 3.738230 3.067614 13 H 2.169423 2.690391 3.018423 3.693782 2.428410 14 C 1.574251 2.633140 2.893512 2.893512 3.551801 15 C 2.487217 3.873985 4.195339 4.195339 4.637262 16 C 3.842497 5.117111 5.318151 5.318151 5.968339 17 C 4.427985 5.405829 5.440784 5.440784 6.395464 18 C 4.002848 4.617425 4.527742 4.527742 5.684571 19 C 2.746246 3.199038 3.149041 3.149041 4.273950 20 O 3.300081 3.038324 2.749247 2.749247 4.108462 21 H 4.307586 4.029907 3.661361 3.661361 5.081150 22 C 5.303715 5.624144 5.382066 5.382066 6.718169 23 O 5.580515 5.553503 5.198071 5.198071 6.629528 24 H 6.230334 6.666550 6.438343 6.438343 7.757945 25 H 5.514973 6.478120 6.475559 6.475559 7.478284 26 C 5.055320 6.459259 6.717132 6.717132 7.207569 27 C 4.968188 6.490385 6.879153 6.879153 7.039384 28 H 4.603792 6.118264 6.422894 6.664117 6.599815 29 H 4.603792 6.118264 6.664117 6.422894 6.599815 30 H 6.033845 7.563353 7.956293 7.956293 8.076457 31 C 6.019843 7.359168 7.716497 7.420510 8.136043 32 H 6.407486 7.623824 7.890757 7.598971 8.494807 33 H 6.923608 8.319225 8.689807 8.427137 9.045877 34 H 5.721588 7.030282 7.521869 6.994535 7.757907 35 C 6.019843 7.359168 7.420510 7.716497 8.136043 36 H 6.407486 7.623824 7.598971 7.890757 8.494807 37 H 5.721588 7.030282 6.994535 7.521869 7.757907 38 H 6.923608 8.319225 8.427137 8.689807 9.045877 39 H 2.572141 4.102750 4.555706 4.555706 4.647081 6 7 8 9 10 6 C 0.000000 7 H 1.092132 0.000000 8 H 1.092122 1.778879 0.000000 9 H 1.091916 1.778459 1.779864 0.000000 10 C 2.538175 2.778761 2.770720 3.485557 0.000000 11 H 2.778761 2.572226 3.120185 3.777133 1.092132 12 H 3.485557 3.777133 3.767741 4.316813 1.091916 13 H 2.770720 3.120185 2.554653 3.767741 1.092122 14 C 2.517922 2.720585 3.478049 2.759222 2.517922 15 C 2.932421 2.561143 3.921336 3.304479 2.932421 16 C 4.251257 3.786803 5.276867 4.444256 4.251257 17 C 5.035955 4.802982 6.100721 5.027617 5.035955 18 C 4.826547 4.906916 5.853280 4.702561 4.826547 19 C 3.729258 4.048119 4.675191 3.657400 3.729258 20 O 4.359530 4.960070 5.133550 4.148635 4.359530 21 H 5.325163 5.877684 6.127564 5.034667 5.325163 22 C 6.167219 6.345765 7.165547 5.912389 6.167219 23 O 6.521895 6.891263 7.433949 6.195340 6.521895 24 H 7.024067 7.083575 8.058359 6.768925 7.024067 25 H 6.074569 5.775160 7.146760 6.024250 6.074569 26 C 5.217494 4.484679 6.165390 5.485191 5.217494 27 C 4.873461 3.942849 5.646764 5.337356 4.873461 28 H 4.706111 3.842075 5.382110 5.360385 4.199037 29 H 4.199037 3.191457 4.941885 4.588448 4.706111 30 H 5.860135 4.873603 6.575169 6.316434 5.860135 31 C 5.931344 5.184077 6.913917 5.954501 6.448991 32 H 6.465251 5.850795 7.504772 6.382572 6.947256 33 H 6.761807 5.918651 7.686590 6.842304 7.221716 34 H 5.391323 4.640997 6.353457 5.291093 6.325816 35 C 6.448991 5.776614 7.365630 6.808496 5.931344 36 H 6.947256 6.386191 7.926442 7.192527 6.465251 37 H 6.325816 5.712734 7.168479 6.827753 5.391323 38 H 7.221716 6.445763 8.096701 7.599666 6.761807 39 H 2.671742 1.996046 3.507661 3.289531 2.671742 11 12 13 14 15 11 H 0.000000 12 H 1.778459 0.000000 13 H 1.778879 1.779864 0.000000 14 C 2.720585 2.759222 3.478049 0.000000 15 C 2.561143 3.304479 3.921336 1.420012 0.000000 16 C 3.786803 4.444256 5.276867 2.495431 1.414074 17 C 4.802982 5.027617 6.100721 2.870039 2.423708 18 C 4.906916 4.702561 5.853280 2.482135 2.792095 19 C 4.048119 3.657400 4.675191 1.441434 2.434936 20 O 4.960070 4.148635 5.133550 2.554894 3.798723 21 H 5.877684 5.034667 6.127564 3.411262 4.505926 22 C 6.345765 5.912389 7.165547 3.881960 4.310722 23 O 6.891263 6.195340 7.433949 4.372992 5.115858 24 H 7.083575 6.768925 8.058359 4.733934 4.909455 25 H 5.775160 6.024250 7.146760 3.958343 3.415554 26 C 4.484679 5.485191 6.165390 3.912750 2.586796 27 C 3.942849 5.337356 5.646764 4.254413 2.840640 28 H 3.191457 4.588448 4.941885 4.068840 2.748389 29 H 3.842075 5.360385 5.382110 4.068840 2.748389 30 H 4.873603 6.316434 6.575169 5.344553 3.928441 31 C 5.776614 6.808496 7.365630 4.825072 3.627425 32 H 6.386191 7.192527 7.926442 5.046917 4.037506 33 H 6.445763 7.599666 8.096701 5.808751 4.529557 34 H 5.712734 6.827753 7.168479 4.657351 3.552988 35 C 5.184077 5.954501 6.913917 4.825072 3.627425 36 H 5.850795 6.382572 7.504772 5.046917 4.037506 37 H 4.640997 5.291093 6.353457 4.657351 3.552988 38 H 5.918651 6.842304 7.686590 5.808751 4.529557 39 H 1.996046 3.289531 3.507661 2.152998 1.084874 16 17 18 19 20 16 C 0.000000 17 C 1.403292 0.000000 18 C 2.438413 1.408771 0.000000 19 C 2.846661 2.463517 1.423022 0.000000 20 O 4.282709 3.731532 2.416710 1.441315 0.000000 21 H 4.722690 3.884033 2.475988 2.072691 1.022781 22 C 3.812267 2.512321 1.519016 2.560262 2.814654 23 O 4.868616 3.670151 2.437787 2.933985 2.522016 24 H 4.118606 2.717351 2.254158 3.526876 3.907781 25 H 2.164208 1.088330 2.165111 3.445101 4.581776 26 C 1.546618 2.550341 3.852043 4.393242 5.828236 27 C 2.538324 3.851097 4.973355 5.147559 6.571456 28 H 2.777827 4.112789 5.085115 5.081484 6.456576 29 H 2.777827 4.112789 5.085115 5.081484 6.456576 30 H 3.484127 4.689907 5.913865 6.197421 7.629916 31 C 2.519766 3.063943 4.373902 5.110614 6.481142 32 H 2.750076 2.753981 4.032697 5.019764 6.300854 33 H 3.472562 4.072510 5.422691 6.168124 7.553644 34 H 2.753790 3.373952 4.487590 5.034506 6.354460 35 C 2.519766 3.063943 4.373902 5.110614 6.481142 36 H 2.750076 2.753981 4.032697 5.019764 6.300854 37 H 2.753790 3.373952 4.487590 5.034506 6.354460 38 H 3.472562 4.072510 5.422691 6.168124 7.553644 39 H 2.156237 3.401309 3.876941 3.416819 4.692378 21 22 23 24 25 21 H 0.000000 22 C 2.271052 0.000000 23 O 1.620649 1.254368 0.000000 24 H 3.331859 1.093908 2.024057 0.000000 25 H 4.543555 2.693523 3.946003 2.439579 0.000000 26 C 6.233127 5.059109 6.215167 5.111089 2.741820 27 C 7.156632 6.335836 7.406670 6.528650 4.238461 28 H 7.109822 6.496659 7.495185 6.787574 4.628621 29 H 7.109822 6.496659 7.495185 6.787574 4.628621 30 H 8.177021 7.201680 8.324861 7.278036 4.888116 31 C 6.765041 5.351341 6.540151 5.217405 2.910806 32 H 6.421133 4.741708 5.955609 4.433607 2.267279 33 H 7.838910 6.357291 7.568231 6.135012 3.801241 34 H 6.703302 5.525475 6.625312 5.521355 3.439143 35 C 6.765041 5.351341 6.540151 5.217405 2.910806 36 H 6.421133 4.741708 5.955609 4.433607 2.267279 37 H 6.703302 5.525475 6.625312 5.521355 3.439143 38 H 7.838910 6.357291 7.568231 6.135012 3.801241 39 H 5.482400 5.395448 6.185155 5.973302 4.306182 26 27 28 29 30 26 C 0.000000 27 C 1.542809 0.000000 28 H 2.174064 1.091612 0.000000 29 H 2.174064 1.091612 1.779061 0.000000 30 H 2.167773 1.091912 1.777825 1.777825 0.000000 31 C 1.543891 2.514060 3.469429 2.746813 2.738996 32 H 2.174738 3.469011 4.313300 3.751422 3.738629 33 H 2.171270 2.738855 3.740917 3.080054 2.509493 34 H 2.172893 2.748886 3.751269 2.529274 3.088020 35 C 1.543891 2.514060 2.746813 3.469429 2.738996 36 H 2.174738 3.469011 3.751422 4.313300 3.738629 37 H 2.172893 2.748886 2.529274 3.751269 3.088020 38 H 2.171270 2.738855 3.080054 3.740917 2.509493 39 H 2.772033 2.399269 2.148067 2.148067 3.461873 31 32 33 34 35 31 C 0.000000 32 H 1.091596 0.000000 33 H 1.092329 1.778459 0.000000 34 H 1.091946 1.778014 1.779821 0.000000 35 C 2.524903 2.760920 2.755123 3.476302 0.000000 36 H 2.760920 2.547067 3.101063 3.761552 1.091596 37 H 3.476302 3.761552 3.754775 4.313958 1.091946 38 H 2.755123 3.101063 2.533768 3.754775 1.092329 39 H 3.870491 4.522868 4.603114 3.722571 3.870491 36 37 38 39 36 H 0.000000 37 H 1.778014 0.000000 38 H 1.778459 1.779821 0.000000 39 H 4.522868 3.722571 4.603114 0.000000 Stoichiometry C15H22O2 Framework group CS[SG(C11H6O2),X(C4H16)] Deg. of freedom 65 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631414 -2.560034 0.000000 2 6 0 -0.347277 -3.748891 0.000000 3 1 0 -0.974002 -3.723669 0.887235 4 1 0 -0.974002 -3.723669 -0.887235 5 1 0 0.234518 -4.675715 0.000000 6 6 0 1.503448 -2.670354 -1.269088 7 1 0 2.245906 -1.869593 -1.286113 8 1 0 2.017757 -3.633759 -1.277326 9 1 0 0.874750 -2.592054 -2.158406 10 6 0 1.503448 -2.670354 1.269088 11 1 0 2.245906 -1.869593 1.286113 12 1 0 0.874750 -2.592054 2.158406 13 1 0 2.017757 -3.633759 1.277326 14 6 0 -0.035920 -1.134224 0.000000 15 6 0 0.926844 -0.090424 0.000000 16 6 0 0.587006 1.282207 0.000000 17 6 0 -0.769801 1.640400 0.000000 18 6 0 -1.766667 0.644963 0.000000 19 6 0 -1.421099 -0.735463 0.000000 20 8 0 -2.539251 -1.644928 0.000000 21 1 0 -3.446954 -1.173594 0.000000 22 6 0 -3.220213 1.086110 0.000000 23 8 0 -4.176032 0.273799 0.000000 24 1 0 -3.437352 2.158251 0.000000 25 1 0 -1.056495 2.690290 0.000000 26 6 0 1.668582 2.387748 0.000000 27 6 0 3.079337 1.763225 0.000000 28 1 0 3.214989 1.145203 0.889531 29 1 0 3.214989 1.145203 -0.889531 30 1 0 3.829786 2.556381 0.000000 31 6 0 1.503448 3.260987 -1.262451 32 1 0 0.512413 3.718488 -1.273534 33 1 0 2.259876 4.049010 -1.266884 34 1 0 1.621785 2.646037 -2.156979 35 6 0 1.503448 3.260987 1.262451 36 1 0 0.512413 3.718488 1.273534 37 1 0 1.621785 2.646037 2.156979 38 1 0 2.259876 4.049010 1.266884 39 1 0 1.975817 -0.367207 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5182207 0.3848925 0.2448191 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 299 basis functions, 564 primitive gaussians, 299 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1251.4807197504 Hartrees. NAtoms= 39 NActive= 39 NUniq= 29 SFac= 1.81D+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= 299 RedAO= T EigKep= 5.18D-04 NBF= 201 98 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 201 98 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/313499/Gau-2669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001786 Ang= 0.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 -0.005263 Ang= -0.60 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -735.282687826 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005914997 0.010245075 0.008355951 2 6 0.002499043 0.004328469 -0.007846488 3 1 0.002514557 0.000475313 0.005347072 4 1 -0.000845646 0.002415327 0.005347072 5 1 -0.000519454 -0.000899721 0.001748311 6 6 0.006734447 -0.000837997 0.000213414 7 1 -0.006002930 -0.000704490 -0.000753055 8 1 -0.002843626 -0.001594851 -0.000566622 9 1 -0.002942624 0.001033265 -0.000658816 10 6 -0.004092950 0.005413203 0.000213414 11 1 0.002391359 -0.005550935 -0.000753055 12 1 0.002366146 -0.002031754 -0.000658816 13 1 0.000040631 -0.003260078 -0.000566622 14 6 0.001596839 0.002765807 0.001411869 15 6 0.012044655 0.020861955 0.016263111 16 6 0.000510885 0.000884879 -0.003292830 17 6 -0.007025214 -0.012168028 0.003273812 18 6 0.013665649 0.023669598 0.004467105 19 6 0.001526032 0.002643164 0.050784461 20 8 -0.009172399 -0.015887061 -0.042296893 21 1 -0.007844667 -0.013587361 -0.028485496 22 6 -0.021139710 -0.036615052 0.021723293 23 8 0.007273528 0.012598119 -0.029905634 24 1 0.001569443 0.002718356 -0.005405884 25 1 -0.000158638 -0.000274769 0.002229566 26 6 -0.002627866 -0.004551598 0.005280393 27 6 0.004830270 0.008366272 0.002660486 28 1 -0.000346885 -0.003567905 -0.002769162 29 1 -0.002916454 -0.002084363 -0.002769162 30 1 -0.000846949 -0.001466959 -0.002394947 31 6 0.003405988 -0.006757564 0.002019199 32 1 -0.001540672 0.003997080 -0.001113011 33 1 -0.000781419 0.002556628 -0.002414155 34 1 -0.002466022 0.002652617 -0.000252585 35 6 -0.007555216 -0.000429110 0.002019199 36 1 0.004231909 0.000664279 -0.001113011 37 1 0.003530244 -0.000809329 -0.000252585 38 1 0.002604815 0.000601585 -0.002414155 39 1 0.002417905 0.004187935 0.003325255 ------------------------------------------------------------------- Cartesian Forces: Max 0.050784461 RMS 0.010152072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069752187 RMS 0.009313215 Search for a local minimum. Step number 4 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00369 0.01103 0.01149 0.01308 0.01519 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.04699 0.04808 0.05037 0.05154 0.05262 Eigenvalues --- 0.05535 0.05611 0.05623 0.05624 0.05633 Eigenvalues --- 0.05633 0.05659 0.05659 0.05672 0.05673 Eigenvalues --- 0.05676 0.05789 0.05796 0.14597 0.14896 Eigenvalues --- 0.15106 0.15553 0.15745 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 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16888 0.21637 Eigenvalues --- 0.22607 0.23473 0.24508 0.25000 0.25000 Eigenvalues --- 0.25000 0.27567 0.28479 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.31203 0.34159 0.34775 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 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.36205 0.38510 0.38795 Eigenvalues --- 0.40388 0.41742 0.41790 0.41790 0.46605 Eigenvalues --- 0.74218 RFO step: Lambda=-5.43866751D-02 EMin= 2.36815272D-03 Quartic linear search produced a step of -0.05102. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.09386788 RMS(Int)= 0.00185873 Iteration 2 RMS(Cart)= 0.00292902 RMS(Int)= 0.00005861 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00005856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005856 ClnCor: largest displacement from symmetrization is 6.38D-08 for atom 37. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90994 0.00282 0.00000 0.00599 0.00599 2.91594 R2 2.91729 0.00519 -0.00008 0.01171 0.01163 2.92892 R3 2.91729 0.00519 -0.00008 0.01171 0.01163 2.92892 R4 2.97490 -0.00816 -0.00070 -0.00922 -0.00992 2.96498 R5 2.05329 0.00457 0.00007 0.00712 0.00719 2.06049 R6 2.05329 0.00457 0.00007 0.00712 0.00719 2.06049 R7 2.06792 0.00120 -0.00009 0.00327 0.00319 2.07111 R8 2.06383 0.00021 -0.00004 0.00103 0.00098 2.06481 R9 2.06381 0.00269 -0.00004 0.00529 0.00524 2.06905 R10 2.06342 0.00199 -0.00004 0.00401 0.00397 2.06739 R11 2.06383 0.00021 -0.00004 0.00103 0.00098 2.06481 R12 2.06342 0.00199 -0.00004 0.00401 0.00397 2.06739 R13 2.06381 0.00269 -0.00004 0.00529 0.00524 2.06905 R14 2.68343 -0.00820 0.00009 -0.01455 -0.01445 2.66898 R15 2.72392 -0.03729 -0.00035 -0.05259 -0.05295 2.67097 R16 2.67221 -0.00804 0.00021 -0.01484 -0.01461 2.65760 R17 2.05012 -0.00586 0.00010 -0.01161 -0.01150 2.03861 R18 2.65184 -0.01088 0.00043 -0.02125 -0.02080 2.63104 R19 2.92268 0.00333 -0.00014 0.00876 0.00862 2.93131 R20 2.66219 -0.00729 0.00032 -0.01443 -0.01412 2.64807 R21 2.05664 -0.00114 0.00003 -0.00246 -0.00243 2.05422 R22 2.68912 0.00161 0.00003 0.00163 0.00164 2.69076 R23 2.87052 -0.02790 0.00043 -0.06351 -0.06308 2.80744 R24 2.72369 -0.06975 0.00120 -0.14617 -0.14497 2.57872 R25 1.93278 -0.02630 0.00056 -0.04875 -0.04819 1.88459 R26 2.37041 -0.03060 0.00042 -0.03289 -0.03247 2.33794 R27 2.06719 0.00519 -0.00008 0.01014 0.01006 2.07725 R28 2.91549 0.00126 -0.00006 0.00340 0.00334 2.91883 R29 2.91753 0.00317 -0.00008 0.00767 0.00759 2.92512 R30 2.91753 0.00317 -0.00008 0.00767 0.00759 2.92512 R31 2.06285 0.00224 -0.00003 0.00436 0.00433 2.06718 R32 2.06285 0.00224 -0.00003 0.00436 0.00433 2.06718 R33 2.06341 0.00210 -0.00004 0.00420 0.00416 2.06757 R34 2.06282 0.00190 -0.00003 0.00377 0.00373 2.06655 R35 2.06420 0.00267 -0.00005 0.00532 0.00527 2.06947 R36 2.06348 0.00222 -0.00004 0.00443 0.00439 2.06787 R37 2.06282 0.00190 -0.00003 0.00377 0.00373 2.06655 R38 2.06348 0.00222 -0.00004 0.00443 0.00439 2.06787 R39 2.06420 0.00267 -0.00005 0.00532 0.00527 2.06947 A1 1.87952 0.00149 0.00033 -0.00264 -0.00222 1.87730 A2 1.87952 0.00149 0.00033 -0.00264 -0.00222 1.87730 A3 2.01510 -0.00890 -0.00113 -0.03002 -0.03105 1.98405 A4 1.93009 -0.00332 -0.00020 0.00055 0.00014 1.93023 A5 1.87987 0.00453 0.00033 0.01755 0.01769 1.89756 A6 1.87987 0.00453 0.00033 0.01755 0.01769 1.89756 A7 1.92695 0.00370 -0.00018 0.01379 0.01356 1.94051 A8 1.92695 0.00370 -0.00018 0.01379 0.01356 1.94051 A9 1.89229 0.00125 0.00020 0.00281 0.00298 1.89527 A10 1.91084 -0.00448 0.00000 -0.01673 -0.01680 1.89404 A11 1.90321 -0.00213 0.00008 -0.00697 -0.00692 1.89628 A12 1.90321 -0.00213 0.00008 -0.00697 -0.00692 1.89628 A13 1.92243 0.00808 -0.00013 0.02899 0.02873 1.95116 A14 1.91267 0.00067 -0.00002 0.00151 0.00145 1.91413 A15 1.91684 0.00188 -0.00007 0.00705 0.00688 1.92372 A16 1.90342 -0.00437 0.00008 -0.01518 -0.01517 1.88826 A17 1.90303 -0.00425 0.00008 -0.01298 -0.01308 1.88994 A18 1.90526 -0.00216 0.00006 -0.00993 -0.00986 1.89540 A19 1.92243 0.00808 -0.00013 0.02899 0.02873 1.95116 A20 1.91684 0.00188 -0.00007 0.00705 0.00688 1.92372 A21 1.91267 0.00067 -0.00002 0.00151 0.00145 1.91413 A22 1.90303 -0.00425 0.00008 -0.01298 -0.01308 1.88994 A23 1.90342 -0.00437 0.00008 -0.01518 -0.01517 1.88826 A24 1.90526 -0.00216 0.00006 -0.00993 -0.00986 1.89540 A25 1.95880 0.03672 0.00147 0.06933 0.07080 2.02961 A26 2.28885 -0.03648 -0.00210 -0.05880 -0.06090 2.22795 A27 2.03553 -0.00023 0.00063 -0.01053 -0.00991 2.02563 A28 2.15386 0.00812 -0.00065 0.02663 0.02602 2.17987 A29 2.05785 -0.00371 0.00040 -0.01332 -0.01294 2.04491 A30 2.07148 -0.00440 0.00025 -0.01331 -0.01307 2.05840 A31 2.07161 -0.01103 0.00025 -0.02830 -0.02801 2.04359 A32 2.12445 0.01026 -0.00032 0.02787 0.02753 2.15198 A33 2.08713 0.00076 0.00008 0.00042 0.00048 2.08761 A34 2.09880 0.00480 -0.00005 0.01470 0.01466 2.11346 A35 2.09548 -0.00040 -0.00001 -0.00034 -0.00036 2.09512 A36 2.08891 -0.00440 0.00006 -0.01436 -0.01430 2.07460 A37 2.11018 -0.00497 -0.00017 -0.00927 -0.00947 2.10071 A38 2.06225 -0.01177 0.00035 -0.03151 -0.03114 2.03110 A39 2.11075 0.01674 -0.00018 0.04078 0.04062 2.15137 A40 2.09639 0.00331 -0.00002 0.00677 0.00672 2.10310 A41 2.17846 -0.03233 -0.00091 -0.06371 -0.06460 2.11385 A42 2.00834 0.02902 0.00093 0.05694 0.05789 2.06623 A43 1.97982 -0.03697 0.00124 -0.13829 -0.13705 1.84277 A44 2.14252 0.02295 -0.00052 0.06577 0.06525 2.20777 A45 2.06528 -0.01507 0.00031 -0.04532 -0.04501 2.02028 A46 2.07538 -0.00788 0.00021 -0.02045 -0.02024 2.05514 A47 1.92848 0.00477 -0.00019 0.02472 0.02456 1.95304 A48 1.90658 -0.00099 0.00004 -0.00222 -0.00214 1.90443 A49 1.90658 -0.00099 0.00004 -0.00222 -0.00214 1.90443 A50 1.90367 -0.00220 0.00008 -0.01053 -0.01052 1.89316 A51 1.90367 -0.00220 0.00008 -0.01053 -0.01052 1.89316 A52 1.91484 0.00162 -0.00005 0.00075 0.00061 1.91544 A53 1.92070 0.00431 -0.00011 0.01639 0.01616 1.93686 A54 1.92070 0.00431 -0.00011 0.01639 0.01616 1.93686 A55 1.91178 0.00087 -0.00001 0.00126 0.00125 1.91303 A56 1.90504 -0.00301 0.00006 -0.00725 -0.00742 1.89762 A57 1.90270 -0.00331 0.00009 -0.01369 -0.01360 1.88910 A58 1.90270 -0.00331 0.00009 -0.01369 -0.01360 1.88910 A59 1.92033 0.00467 -0.00010 0.01684 0.01665 1.93699 A60 1.91483 0.00192 -0.00005 0.00657 0.00648 1.92131 A61 1.91744 0.00281 -0.00007 0.01030 0.01016 1.92760 A62 1.90318 -0.00346 0.00008 -0.01264 -0.01262 1.89057 A63 1.90297 -0.00355 0.00008 -0.01210 -0.01212 1.89086 A64 1.90488 -0.00253 0.00006 -0.00945 -0.00942 1.89547 A65 1.92033 0.00467 -0.00010 0.01684 0.01665 1.93699 A66 1.91744 0.00281 -0.00007 0.01030 0.01016 1.92760 A67 1.91483 0.00192 -0.00005 0.00657 0.00648 1.92131 A68 1.90297 -0.00355 0.00008 -0.01210 -0.01212 1.89086 A69 1.90318 -0.00346 0.00008 -0.01264 -0.01262 1.89057 A70 1.90488 -0.00253 0.00006 -0.00945 -0.00942 1.89547 D1 3.12481 -0.00078 0.00018 0.00028 0.00037 3.12518 D2 -1.04297 -0.00151 -0.00005 -0.00250 -0.00261 -1.04558 D3 1.04092 -0.00115 0.00007 -0.00111 -0.00112 1.03980 D4 1.04297 0.00151 0.00005 0.00250 0.00261 1.04558 D5 -3.12481 0.00078 -0.00018 -0.00028 -0.00037 -3.12518 D6 -1.04092 0.00115 -0.00007 0.00111 0.00112 -1.03980 D7 -1.05770 0.00036 0.00011 0.00139 0.00149 -1.05621 D8 1.05770 -0.00036 -0.00011 -0.00139 -0.00149 1.05621 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -3.09588 -0.00216 -0.00049 -0.00339 -0.00388 -3.09976 D11 -1.00179 -0.00211 -0.00049 -0.00313 -0.00362 -1.00541 D12 1.09109 -0.00318 -0.00047 -0.01005 -0.01060 1.08049 D13 -1.04656 -0.00132 -0.00001 -0.00781 -0.00778 -1.05434 D14 1.04752 -0.00127 0.00000 -0.00755 -0.00752 1.04000 D15 3.14040 -0.00234 0.00001 -0.01447 -0.01450 3.12590 D16 1.00338 0.00496 0.00047 0.02396 0.02448 1.02786 D17 3.09747 0.00502 0.00048 0.02422 0.02474 3.12220 D18 -1.09285 0.00395 0.00049 0.01730 0.01776 -1.07509 D19 3.09588 0.00216 0.00049 0.00339 0.00388 3.09976 D20 -1.09109 0.00318 0.00047 0.01005 0.01060 -1.08049 D21 1.00179 0.00211 0.00049 0.00313 0.00362 1.00541 D22 1.04656 0.00132 0.00001 0.00781 0.00778 1.05434 D23 -3.14040 0.00234 -0.00001 0.01447 0.01450 -3.12590 D24 -1.04752 0.00127 0.00000 0.00755 0.00752 -1.04000 D25 -1.00338 -0.00496 -0.00047 -0.02396 -0.02448 -1.02786 D26 1.09285 -0.00395 -0.00049 -0.01730 -0.01776 1.07509 D27 -3.09747 -0.00502 -0.00048 -0.02422 -0.02474 -3.12220 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.04111 -0.00051 -0.00006 -0.00990 -0.01014 -1.05125 D31 2.10048 -0.00051 -0.00006 -0.00990 -0.01014 2.09034 D32 1.04111 0.00051 0.00006 0.00990 0.01014 1.05125 D33 -2.10048 0.00051 0.00006 0.00990 0.01014 -2.09034 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09430 -0.00039 0.00000 0.00089 0.00092 2.09522 D52 -2.09430 0.00039 0.00000 -0.00089 -0.00092 -2.09522 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 -1.04730 -0.00039 0.00000 0.00089 0.00092 -1.04638 D55 1.04730 0.00039 0.00000 -0.00089 -0.00092 1.04638 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.05003 -0.00087 0.00003 -0.00593 -0.00596 -1.05600 D71 1.05003 0.00087 -0.00003 0.00593 0.00596 1.05600 D72 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D73 3.13711 -0.00121 0.00005 -0.01176 -0.01172 3.12539 D74 -1.04601 0.00054 -0.00001 0.00010 0.00020 -1.04580 D75 1.04555 -0.00033 0.00002 -0.00583 -0.00576 1.03979 D76 1.04601 -0.00054 0.00001 -0.00010 -0.00020 1.04580 D77 -3.13711 0.00121 -0.00005 0.01176 0.01172 -3.12539 D78 -1.04555 0.00033 -0.00002 0.00583 0.00576 -1.03979 D79 1.04117 -0.00136 0.00007 -0.00693 -0.00685 1.03433 D80 3.13501 -0.00150 0.00007 -0.00790 -0.00782 3.12719 D81 -1.05404 -0.00168 0.00007 -0.00904 -0.00898 -1.06303 D82 -3.13252 0.00252 -0.00010 0.01548 0.01539 -3.11713 D83 -1.03869 0.00238 -0.00009 0.01451 0.01442 -1.02427 D84 1.05545 0.00221 -0.00009 0.01336 0.01325 1.06870 D85 -1.04833 -0.00053 0.00001 -0.00331 -0.00329 -1.05162 D86 1.04550 -0.00067 0.00002 -0.00428 -0.00426 1.04124 D87 3.13963 -0.00085 0.00002 -0.00542 -0.00543 3.13421 D88 -1.04117 0.00136 -0.00007 0.00693 0.00685 -1.03433 D89 1.05404 0.00168 -0.00007 0.00904 0.00898 1.06303 D90 -3.13501 0.00150 -0.00007 0.00790 0.00782 -3.12719 D91 3.13252 -0.00252 0.00010 -0.01548 -0.01539 3.11713 D92 -1.05545 -0.00221 0.00009 -0.01336 -0.01325 -1.06870 D93 1.03869 -0.00238 0.00009 -0.01451 -0.01442 1.02427 D94 1.04833 0.00053 -0.00001 0.00331 0.00329 1.05162 D95 -3.13963 0.00085 -0.00002 0.00542 0.00543 -3.13421 D96 -1.04550 0.00067 -0.00002 0.00428 0.00426 -1.04124 Item Value Threshold Converged? Maximum Force 0.069752 0.000450 NO RMS Force 0.009313 0.000300 NO Maximum Displacement 0.339954 0.001800 NO RMS Displacement 0.093998 0.001200 NO Predicted change in Energy=-2.762961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016497 -0.028573 0.032148 2 6 0 -0.135077 -0.233959 1.556862 3 1 0 0.848321 -0.300716 2.023088 4 1 0 -0.684588 0.584309 2.023088 5 1 0 -0.675154 -1.169401 1.742464 6 6 0 -1.453754 0.030442 -0.544954 7 1 0 -1.450203 0.133137 -1.632764 8 1 0 -1.991256 -0.888788 -0.290190 9 1 0 -1.996586 0.880759 -0.121667 10 6 0 0.753241 -1.243767 -0.544954 11 1 0 0.840402 -1.189345 -1.632764 12 1 0 1.761052 -1.288715 -0.121667 13 1 0 0.225915 -2.168872 -0.290190 14 6 0 0.741848 1.284919 -0.369613 15 6 0 0.882051 1.527758 -1.753861 16 6 0 1.527165 2.645127 -2.313428 17 6 0 2.064600 3.575992 -1.428490 18 6 0 1.962584 3.399294 -0.042123 19 6 0 1.302432 2.255878 0.491040 20 8 0 1.226419 2.124221 1.847146 21 1 0 1.688819 2.925120 2.220396 22 6 0 2.572947 4.456475 0.804595 23 8 0 2.591836 4.489192 2.041205 24 1 0 3.051305 5.285015 0.263294 25 1 0 2.573723 4.457819 -1.809073 26 6 0 1.659889 2.875012 -3.841727 27 6 0 1.003201 1.737595 -4.654598 28 1 0 1.474325 0.775529 -4.433031 29 1 0 -0.065535 1.664568 -4.433031 30 1 0 1.118300 1.936952 -5.724220 31 6 0 0.967625 4.207986 -4.215844 32 1 0 1.419158 5.047573 -3.680017 33 1 0 1.064730 4.393396 -5.290775 34 1 0 -0.096328 4.170282 -3.962837 35 6 0 3.160410 2.941981 -4.215844 36 1 0 3.661747 3.752813 -3.680017 37 1 0 3.659734 2.001718 -3.962837 38 1 0 3.272428 3.118781 -5.290775 39 1 0 0.460598 0.797780 -2.427130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543048 0.000000 3 H 2.187650 1.090364 0.000000 4 H 2.187650 1.090364 1.770050 0.000000 5 H 2.158818 1.095984 1.776046 1.776046 0.000000 6 C 1.549916 2.495286 3.464687 2.737376 2.697800 7 H 2.203088 3.469587 4.340127 3.762311 3.699929 8 H 2.177968 2.699223 3.709485 3.037870 2.437734 9 H 2.184330 2.743223 3.753578 2.531639 3.069906 10 C 1.549916 2.495286 2.737376 3.464687 2.697800 11 H 2.203088 3.469587 3.762311 4.340127 3.699929 12 H 2.184330 2.743223 2.531639 3.753578 3.069906 13 H 2.177968 2.699223 3.037870 3.709485 2.437734 14 C 1.569000 2.605243 2.872384 2.872384 3.534466 15 C 2.533650 3.885754 4.196403 4.196403 4.682290 16 C 3.877279 5.102091 5.286227 5.286227 5.987578 17 C 4.411045 5.316637 5.331190 5.331190 6.330873 18 C 3.958857 4.489706 4.381410 4.381410 5.569146 19 C 2.677475 3.066219 3.014890 3.014890 4.148427 20 O 3.077918 2.738421 2.460535 2.460535 3.804587 21 H 4.052262 3.707648 3.339369 3.339369 4.752040 22 C 5.236177 5.468040 5.204798 5.204798 6.563553 23 O 5.590162 5.475290 5.097391 5.097391 6.540806 24 H 6.139956 6.502725 6.257029 6.257029 7.598284 25 H 5.497913 6.378079 6.348710 6.348710 7.405012 26 C 5.123279 6.483237 6.718627 6.718627 7.279621 27 C 5.111235 6.615508 6.983566 6.983566 7.224258 28 H 4.775663 6.283952 6.575079 6.810209 6.822005 29 H 4.775663 6.283952 6.810209 6.575079 6.822005 30 H 6.187635 7.700517 8.068509 8.068509 8.283554 31 C 6.079668 7.366882 7.698499 7.401696 8.192462 32 H 6.450467 7.598363 7.839353 7.541344 8.511181 33 H 7.004025 8.351172 8.693337 8.429819 9.134459 34 H 5.796263 7.061580 7.530835 7.002610 7.835669 35 C 6.079668 7.366882 7.401696 7.698499 8.192462 36 H 6.450467 7.598363 7.541344 7.839353 8.511181 37 H 5.796263 7.061580 7.002610 7.530835 7.835669 38 H 7.004025 8.351172 8.429819 8.693337 9.134459 39 H 2.637902 4.158305 4.600159 4.600159 4.748183 6 7 8 9 10 6 C 0.000000 7 H 1.092652 0.000000 8 H 1.094896 1.771885 0.000000 9 H 1.094018 1.772255 1.777562 0.000000 10 C 2.548419 2.816800 2.779061 3.500619 0.000000 11 H 2.816800 2.644963 3.148194 3.823250 1.092652 12 H 3.500619 3.823250 3.777322 4.338947 1.094018 13 H 2.779061 3.148194 2.560168 3.777322 1.094896 14 C 2.534783 2.779792 3.493017 2.779181 2.534783 15 C 3.026450 2.720118 4.029630 3.371827 3.026450 16 C 4.341654 3.954507 5.381574 4.509283 4.341654 17 C 5.072512 4.924310 6.138400 5.046316 5.072512 18 C 4.824248 4.984480 5.837982 4.693013 4.824248 19 C 3.690855 4.073521 4.620349 3.626277 3.690855 20 O 4.158051 4.820633 4.898966 3.976203 4.158051 21 H 5.089409 5.700480 5.864460 4.821502 5.089409 22 C 6.133952 6.388874 7.113532 5.875741 6.133952 23 O 6.552517 6.986512 7.440619 6.225145 6.552517 24 H 6.968455 7.099329 7.990596 6.710207 6.968455 25 H 6.117208 5.909817 7.192513 6.044040 6.117208 26 C 5.353042 4.697879 6.333283 5.584416 5.353042 27 C 5.083323 4.210102 5.908699 5.502759 5.083323 28 H 4.924017 4.099638 5.651844 5.535897 4.440119 29 H 4.440119 3.479092 5.233656 4.788650 4.924017 30 H 6.088927 5.156643 6.868976 6.496665 6.088927 31 C 6.065507 5.396535 7.081161 6.051386 6.575941 32 H 6.576765 6.047822 7.639518 6.456895 7.060667 33 H 6.921050 6.152701 7.889637 6.959163 7.375462 34 H 5.537400 4.853942 6.532479 5.402456 6.458763 35 C 6.575941 5.984953 7.524972 6.899676 6.065507 36 H 7.060667 6.589790 8.061751 7.275114 6.576765 37 H 6.458763 5.918809 7.333284 6.928571 5.537400 38 H 7.375462 6.678200 8.292938 7.713036 6.921050 39 H 2.792156 2.173460 3.663688 3.370430 2.792156 11 12 13 14 15 11 H 0.000000 12 H 1.772255 0.000000 13 H 1.771885 1.777562 0.000000 14 C 2.779792 2.779181 3.493017 0.000000 15 C 2.720118 3.371827 4.029630 1.412363 0.000000 16 C 3.954507 4.509283 5.381574 2.499061 1.406343 17 C 4.924310 5.046316 6.138400 2.849546 2.387374 18 C 4.984480 4.693013 5.837982 2.463337 2.756854 19 C 4.073521 3.626277 4.620349 1.413414 2.397178 20 O 4.820633 3.976203 4.898966 2.419351 3.666280 21 H 5.700480 4.821502 5.864460 3.208607 4.289314 22 C 6.388874 5.875741 7.113532 3.845836 4.240544 23 O 6.986512 6.225145 7.440619 4.416092 5.108423 24 H 7.099329 6.710207 7.990596 4.662074 4.784513 25 H 5.909817 6.044040 7.192513 3.936382 3.383794 26 C 4.697879 5.584416 6.333283 3.927693 2.603711 27 C 4.210102 5.502759 5.908699 4.316749 2.910839 28 H 3.479092 4.788650 5.233656 4.160212 2.845099 29 H 4.099638 5.535897 5.651844 4.160212 2.845099 30 H 5.156643 6.496665 6.868976 5.407280 3.998375 31 C 5.984953 6.899676 7.524972 4.836195 3.640371 32 H 6.589790 7.275114 8.061751 5.057182 4.048167 33 H 6.678200 7.713036 8.292938 5.829641 4.555767 34 H 5.918809 6.928571 7.333284 4.683921 3.580466 35 C 5.396535 6.051386 7.081161 4.836195 3.640371 36 H 6.047822 6.456895 7.639518 5.057182 4.048167 37 H 4.853942 5.402456 6.532479 4.683921 3.580466 38 H 6.152701 6.959163 7.889637 5.829641 4.555767 39 H 2.173460 3.370430 3.663688 2.133022 1.078787 16 17 18 19 20 16 C 0.000000 17 C 1.392286 0.000000 18 C 2.432525 1.401300 0.000000 19 C 2.840257 2.451162 1.423890 0.000000 20 O 4.203828 3.679671 2.395222 1.364601 0.000000 21 H 4.545336 3.725482 2.327828 1.894162 0.997280 22 C 3.754558 2.453637 1.485633 2.560302 2.887812 23 O 4.847363 3.626389 2.433946 3.008865 2.737720 24 H 3.991429 2.599323 2.198758 3.505153 3.978620 25 H 2.153023 1.087045 2.148505 3.428591 4.541899 26 C 1.551181 2.545364 3.847530 4.391352 5.754552 27 C 2.565002 3.861871 4.995657 5.180323 6.517054 28 H 2.826819 4.149492 5.138347 5.144653 6.428145 29 H 2.826819 4.149492 5.138347 5.144653 6.428145 30 H 3.507448 4.694170 5.927688 6.226161 7.574454 31 C 2.524836 3.061391 4.366219 5.106620 6.416300 32 H 2.766040 2.766138 4.030682 5.020448 6.255611 33 H 3.483516 4.072485 5.416892 6.168862 7.491676 34 H 2.771710 3.383150 4.495057 5.045641 6.300153 35 C 2.524836 3.061391 4.366219 5.106620 6.416300 36 H 2.766040 2.766138 4.030682 5.020448 6.255611 37 H 2.771710 3.383150 4.495057 5.045641 6.300153 38 H 3.483516 4.072485 5.416892 6.168862 7.491676 39 H 2.136162 3.359847 3.835635 3.369043 4.540415 21 22 23 24 25 21 H 0.000000 22 C 2.265220 0.000000 23 O 1.814903 1.237186 0.000000 24 H 3.354955 1.099233 2.001353 0.000000 25 H 4.401004 2.613669 3.850448 2.281895 0.000000 26 C 6.062399 4.992295 6.171142 4.959370 2.733506 27 C 7.010409 6.297555 7.411399 6.400358 4.238298 28 H 6.995344 6.495311 7.546910 6.699090 4.653288 29 H 6.995344 6.495311 7.546910 6.699090 4.653288 30 H 8.026138 7.147687 8.305845 7.127157 4.878668 31 C 6.602352 5.276705 6.470533 5.056124 2.904224 32 H 6.276336 4.668230 5.866800 4.274340 2.276238 33 H 7.678737 6.279509 7.489937 5.965664 3.795189 34 H 6.555116 5.471320 6.586080 5.386131 3.442463 35 C 6.602352 5.276705 6.470533 5.056124 2.904224 36 H 6.276336 4.668230 5.866800 4.274340 2.276238 37 H 6.555116 5.471320 6.586080 5.386131 3.442463 38 H 7.678737 6.279509 7.489937 5.965664 3.795189 39 H 5.256767 5.319033 6.175331 5.838273 4.271203 26 27 28 29 30 26 C 0.000000 27 C 1.544576 0.000000 28 H 2.189042 1.093902 0.000000 29 H 2.189042 1.093902 1.778077 0.000000 30 H 2.171878 1.094112 1.772802 1.772802 0.000000 31 C 1.547905 2.509303 3.476446 2.753827 2.730475 32 H 2.191831 3.475454 4.338252 3.770420 3.734333 33 H 2.181615 2.731627 3.740649 3.075667 2.494967 34 H 2.185564 2.757800 3.769931 2.549634 3.092823 35 C 1.547905 2.509303 2.753827 3.476446 2.730475 36 H 2.191831 3.475454 3.770420 4.338252 3.734333 37 H 2.185564 2.757800 2.549634 3.769931 3.092823 38 H 2.181615 2.731627 3.075667 3.740649 2.494967 39 H 2.784651 2.477759 2.247616 2.247616 3.549802 31 32 33 34 35 31 C 0.000000 32 H 1.093572 0.000000 33 H 1.095118 1.774291 0.000000 34 H 1.094271 1.773788 1.777991 0.000000 35 C 2.532010 2.784347 2.766579 3.489853 0.000000 36 H 2.784347 2.589519 3.122401 3.791754 1.093572 37 H 3.489853 3.791754 3.770622 4.337126 1.094271 38 H 2.766579 3.122401 2.549231 3.770622 1.095118 39 H 3.884080 4.533134 4.636151 3.747310 3.884080 36 37 38 39 36 H 0.000000 37 H 1.773788 0.000000 38 H 1.774291 1.777991 0.000000 39 H 4.533134 3.747310 4.636151 0.000000 Stoichiometry C15H22O2 Framework group CS[SG(C11H6O2),X(C4H16)] Deg. of freedom 65 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594377 -2.585999 0.000000 2 6 0 -0.475867 -3.697563 0.000000 3 1 0 -1.109605 -3.634325 0.885025 4 1 0 -1.109605 -3.634325 -0.885025 5 1 0 0.030100 -4.669767 0.000000 6 6 0 1.457778 -2.768123 -1.274209 7 1 0 2.268849 -2.037560 -1.322481 8 1 0 1.899411 -3.769984 -1.280084 9 1 0 0.839404 -2.654145 -2.169474 10 6 0 1.457778 -2.768123 1.274209 11 1 0 2.268849 -2.037560 1.322481 12 1 0 0.839404 -2.654145 2.169474 13 1 0 1.899411 -3.769984 1.280084 14 6 0 -0.003706 -1.135463 0.000000 15 6 0 0.928545 -0.074483 0.000000 16 6 0 0.593141 1.291279 0.000000 17 6 0 -0.761849 1.611377 0.000000 18 6 0 -1.742007 0.609913 0.000000 19 6 0 -1.367383 -0.763812 0.000000 20 8 0 -2.354929 -1.705561 0.000000 21 1 0 -3.211756 -1.195252 0.000000 22 6 0 -3.154846 1.069253 0.000000 23 8 0 -4.162135 0.350922 0.000000 24 1 0 -3.302946 2.158463 0.000000 25 1 0 -1.075129 2.652301 0.000000 26 6 0 1.649120 2.427533 0.000000 27 6 0 3.091086 1.873953 0.000000 28 1 0 3.276382 1.264119 0.889039 29 1 0 3.276382 1.264119 -0.889039 30 1 0 3.803259 2.704549 0.000000 31 6 0 1.457778 3.297378 -1.266005 32 1 0 0.454539 3.731640 -1.294760 33 1 0 2.186933 4.114410 -1.274615 34 1 0 1.598086 2.694774 -2.168563 35 6 0 1.457778 3.297378 1.266005 36 1 0 0.454539 3.731640 1.294760 37 1 0 1.598086 2.694774 2.168563 38 1 0 2.186933 4.114410 1.274615 39 1 0 1.974645 -0.338025 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5299158 0.3786040 0.2450394 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 299 basis functions, 564 primitive gaussians, 299 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1254.4718426315 Hartrees. NAtoms= 39 NActive= 39 NUniq= 29 SFac= 1.81D+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= 299 RedAO= T EigKep= 4.69D-04 NBF= 201 98 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 201 98 Initial guess from the checkpoint file: "/scratch/webmo-13362/313499/Gau-2669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000520 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -735.302961637 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004965076 0.008599765 0.003296908 2 6 -0.000226931 -0.000393056 -0.004039080 3 1 0.000074338 -0.000135578 0.002251248 4 1 -0.000154583 -0.000003410 0.002251248 5 1 -0.000299007 -0.000517895 0.000564747 6 6 0.005713414 -0.000706464 0.000992028 7 1 -0.001658393 -0.000150532 -0.001546426 8 1 -0.001254220 -0.000500353 -0.000105293 9 1 -0.001370407 0.000287804 -0.000164675 10 6 -0.003468523 0.004594730 0.000992028 11 1 0.000698832 -0.001511477 -0.001546426 12 1 0.000934450 -0.001042905 -0.000164676 13 1 0.000193792 -0.001336363 -0.000105293 14 6 -0.001610636 -0.002789703 -0.007928629 15 6 0.003547457 0.006144375 0.007851437 16 6 0.000088575 0.000153417 -0.006512360 17 6 -0.002653049 -0.004595215 -0.000242377 18 6 0.007368198 0.012762094 0.001597840 19 6 -0.001357516 -0.002351286 0.013243265 20 8 0.006433150 0.011142542 -0.008203215 21 1 -0.003564949 -0.006174673 0.001646269 22 6 -0.006914278 -0.011975880 0.007371649 23 8 -0.004833366 -0.008371635 -0.009004006 24 1 0.001047461 0.001814256 -0.005727797 25 1 0.000376191 0.000651583 0.001617336 26 6 -0.001925136 -0.003334434 0.003993700 27 6 0.002624093 0.004545063 0.003731351 28 1 -0.000228367 -0.001723476 -0.001197985 29 1 -0.001378391 -0.001059509 -0.001197985 30 1 -0.000355706 -0.000616101 -0.000886986 31 6 0.002505995 -0.004205767 0.000897504 32 1 -0.000756487 0.001918044 -0.000647131 33 1 -0.000390604 0.001229320 -0.000849306 34 1 -0.000956095 0.001158685 -0.000135749 35 6 -0.004895298 0.000067372 0.000897504 36 1 0.002039318 0.000303885 -0.000647131 37 1 0.001481498 -0.000248660 -0.000135749 38 1 0.001259925 0.000276387 -0.000849306 39 1 -0.001099823 -0.001904949 -0.001358481 ------------------------------------------------------------------- Cartesian Forces: Max 0.013243265 RMS 0.003906624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021779924 RMS 0.003049630 Search for a local minimum. Step number 5 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.03D-02 DEPred=-2.76D-02 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2999D-01 Trust test= 7.34D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00369 0.01094 0.01140 0.01304 0.01521 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.04895 0.04959 0.05011 0.05045 0.05272 Eigenvalues --- 0.05409 0.05415 0.05415 0.05436 0.05490 Eigenvalues --- 0.05490 0.05567 0.05567 0.05612 0.05615 Eigenvalues --- 0.05617 0.05704 0.05787 0.14694 0.14751 Eigenvalues --- 0.15205 0.15421 0.15435 0.15974 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 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.17826 0.22376 Eigenvalues --- 0.22412 0.23172 0.23749 0.24919 0.25000 Eigenvalues --- 0.25190 0.27094 0.27939 0.28502 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28619 Eigenvalues --- 0.32696 0.34657 0.34759 0.34790 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34876 0.38016 0.38443 0.39465 Eigenvalues --- 0.40342 0.41746 0.41782 0.42100 0.53083 Eigenvalues --- 0.73212 RFO step: Lambda=-7.77527572D-03 EMin= 2.36823791D-03 Quartic linear search produced a step of 0.03033. Iteration 1 RMS(Cart)= 0.05016136 RMS(Int)= 0.00116476 Iteration 2 RMS(Cart)= 0.00166444 RMS(Int)= 0.00003863 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00003863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003863 ClnCor: largest displacement from symmetrization is 3.57D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91594 0.00119 0.00018 0.00513 0.00531 2.92125 R2 2.92892 -0.00105 0.00035 -0.00228 -0.00192 2.92699 R3 2.92892 -0.00105 0.00035 -0.00228 -0.00192 2.92699 R4 2.96498 -0.00732 -0.00030 -0.03051 -0.03081 2.93417 R5 2.06049 0.00103 0.00022 0.00442 0.00463 2.06512 R6 2.06049 0.00103 0.00022 0.00442 0.00463 2.06512 R7 2.07111 0.00069 0.00010 0.00212 0.00222 2.07333 R8 2.06481 0.00152 0.00003 0.00440 0.00443 2.06925 R9 2.06905 0.00101 0.00016 0.00356 0.00372 2.07277 R10 2.06739 0.00084 0.00012 0.00288 0.00300 2.07039 R11 2.06481 0.00152 0.00003 0.00440 0.00443 2.06925 R12 2.06739 0.00084 0.00012 0.00288 0.00300 2.07039 R13 2.06905 0.00101 0.00016 0.00356 0.00372 2.07277 R14 2.66898 -0.00388 -0.00044 -0.01172 -0.01215 2.65683 R15 2.67097 -0.00495 -0.00161 -0.02257 -0.02419 2.64678 R16 2.65760 -0.00186 -0.00044 -0.00567 -0.00610 2.65151 R17 2.03861 0.00257 -0.00035 0.00611 0.00576 2.04437 R18 2.63104 -0.00009 -0.00063 -0.00103 -0.00165 2.62939 R19 2.93131 -0.00328 0.00026 -0.01074 -0.01048 2.92083 R20 2.64807 -0.00050 -0.00043 -0.00167 -0.00211 2.64596 R21 2.05422 0.00014 -0.00007 0.00016 0.00008 2.05430 R22 2.69076 -0.00712 0.00005 -0.01719 -0.01716 2.67360 R23 2.80744 -0.02178 -0.00191 -0.08440 -0.08631 2.72113 R24 2.57872 -0.00715 -0.00440 -0.03982 -0.04422 2.53451 R25 1.88459 -0.00600 -0.00146 -0.02046 -0.02192 1.86266 R26 2.33794 -0.00929 -0.00098 -0.01609 -0.01708 2.32087 R27 2.07725 0.00464 0.00031 0.01464 0.01494 2.09219 R28 2.91883 -0.00138 0.00010 -0.00455 -0.00445 2.91437 R29 2.92512 0.00009 0.00023 0.00116 0.00139 2.92651 R30 2.92512 0.00009 0.00023 0.00116 0.00139 2.92651 R31 2.06718 0.00117 0.00013 0.00392 0.00405 2.07123 R32 2.06718 0.00117 0.00013 0.00392 0.00405 2.07123 R33 2.06757 0.00072 0.00013 0.00256 0.00269 2.07026 R34 2.06655 0.00085 0.00011 0.00290 0.00301 2.06956 R35 2.06947 0.00100 0.00016 0.00353 0.00369 2.07316 R36 2.06787 0.00086 0.00013 0.00300 0.00313 2.07100 R37 2.06655 0.00085 0.00011 0.00290 0.00301 2.06956 R38 2.06787 0.00086 0.00013 0.00300 0.00313 2.07100 R39 2.06947 0.00100 0.00016 0.00353 0.00369 2.07316 A1 1.87730 -0.00011 -0.00007 0.00017 0.00003 1.87733 A2 1.87730 -0.00011 -0.00007 0.00017 0.00003 1.87733 A3 1.98405 0.00114 -0.00094 0.01093 0.00997 1.99402 A4 1.93023 -0.00086 0.00000 -0.01816 -0.01816 1.91207 A5 1.89756 -0.00006 0.00054 0.00292 0.00343 1.90099 A6 1.89756 -0.00006 0.00054 0.00292 0.00343 1.90099 A7 1.94051 0.00234 0.00041 0.01625 0.01657 1.95708 A8 1.94051 0.00234 0.00041 0.01625 0.01657 1.95708 A9 1.89527 -0.00026 0.00009 -0.00170 -0.00161 1.89366 A10 1.89404 -0.00225 -0.00051 -0.01378 -0.01446 1.87958 A11 1.89628 -0.00115 -0.00021 -0.00904 -0.00924 1.88704 A12 1.89628 -0.00115 -0.00021 -0.00904 -0.00924 1.88704 A13 1.95116 0.00202 0.00087 0.01675 0.01755 1.96871 A14 1.91413 0.00058 0.00004 0.00262 0.00265 1.91677 A15 1.92372 0.00106 0.00021 0.00745 0.00760 1.93132 A16 1.88826 -0.00138 -0.00046 -0.01062 -0.01111 1.87714 A17 1.88994 -0.00135 -0.00040 -0.00778 -0.00830 1.88165 A18 1.89540 -0.00107 -0.00030 -0.00956 -0.00986 1.88554 A19 1.95116 0.00202 0.00087 0.01675 0.01755 1.96871 A20 1.92372 0.00106 0.00021 0.00745 0.00760 1.93132 A21 1.91413 0.00058 0.00004 0.00262 0.00265 1.91677 A22 1.88994 -0.00135 -0.00040 -0.00778 -0.00830 1.88165 A23 1.88826 -0.00138 -0.00046 -0.01062 -0.01111 1.87714 A24 1.89540 -0.00107 -0.00030 -0.00956 -0.00986 1.88554 A25 2.02961 0.00372 0.00215 0.03260 0.03475 2.06435 A26 2.22795 -0.00500 -0.00185 -0.03721 -0.03906 2.18889 A27 2.02563 0.00129 -0.00030 0.00462 0.00431 2.02994 A28 2.17987 0.00310 0.00079 0.01469 0.01550 2.19537 A29 2.04491 -0.00186 -0.00039 -0.00910 -0.00950 2.03540 A30 2.05840 -0.00123 -0.00040 -0.00559 -0.00600 2.05241 A31 2.04359 -0.00427 -0.00085 -0.01909 -0.01992 2.02368 A32 2.15198 -0.00025 0.00084 0.00127 0.00209 2.15408 A33 2.08761 0.00452 0.00001 0.01782 0.01782 2.10543 A34 2.11346 -0.00140 0.00044 -0.00274 -0.00229 2.11117 A35 2.09512 0.00253 -0.00001 0.01346 0.01344 2.10856 A36 2.07460 -0.00113 -0.00043 -0.01072 -0.01116 2.06345 A37 2.10071 0.00440 -0.00029 0.01542 0.01511 2.11582 A38 2.03110 0.01334 -0.00094 0.05012 0.04919 2.08030 A39 2.15137 -0.01774 0.00123 -0.06554 -0.06430 2.08707 A40 2.10310 -0.00311 0.00020 -0.01289 -0.01271 2.09039 A41 2.11385 0.00399 -0.00196 0.00319 0.00125 2.11510 A42 2.06623 -0.00088 0.00176 0.00970 0.01147 2.07770 A43 1.84277 0.00791 -0.00416 0.03293 0.02877 1.87154 A44 2.20777 -0.01191 0.00198 -0.04610 -0.04412 2.16365 A45 2.02028 0.00185 -0.00137 -0.00364 -0.00500 2.01527 A46 2.05514 0.01005 -0.00061 0.04974 0.04912 2.10426 A47 1.95304 0.00020 0.00074 0.00641 0.00718 1.96022 A48 1.90443 0.00035 -0.00006 0.00581 0.00577 1.91021 A49 1.90443 0.00035 -0.00006 0.00581 0.00577 1.91021 A50 1.89316 -0.00032 -0.00032 -0.00697 -0.00735 1.88580 A51 1.89316 -0.00032 -0.00032 -0.00697 -0.00735 1.88580 A52 1.91544 -0.00028 0.00002 -0.00442 -0.00448 1.91096 A53 1.93686 0.00194 0.00049 0.01487 0.01525 1.95211 A54 1.93686 0.00194 0.00049 0.01487 0.01525 1.95211 A55 1.91303 0.00034 0.00004 0.00005 0.00010 1.91313 A56 1.89762 -0.00155 -0.00023 -0.00632 -0.00676 1.89086 A57 1.88910 -0.00142 -0.00041 -0.01243 -0.01283 1.87627 A58 1.88910 -0.00142 -0.00041 -0.01243 -0.01283 1.87627 A59 1.93699 0.00233 0.00051 0.01669 0.01712 1.95410 A60 1.92131 0.00092 0.00020 0.00578 0.00594 1.92725 A61 1.92760 0.00111 0.00031 0.00817 0.00842 1.93602 A62 1.89057 -0.00173 -0.00038 -0.01249 -0.01292 1.87764 A63 1.89086 -0.00165 -0.00037 -0.01035 -0.01082 1.88004 A64 1.89547 -0.00115 -0.00029 -0.00895 -0.00925 1.88622 A65 1.93699 0.00233 0.00051 0.01669 0.01712 1.95410 A66 1.92760 0.00111 0.00031 0.00817 0.00842 1.93602 A67 1.92131 0.00092 0.00020 0.00578 0.00594 1.92725 A68 1.89086 -0.00165 -0.00037 -0.01035 -0.01082 1.88004 A69 1.89057 -0.00173 -0.00038 -0.01249 -0.01292 1.87764 A70 1.89547 -0.00115 -0.00029 -0.00895 -0.00925 1.88622 D1 3.12518 -0.00074 0.00001 -0.01299 -0.01304 3.11215 D2 -1.04558 -0.00040 -0.00008 -0.00824 -0.00829 -1.05387 D3 1.03980 -0.00057 -0.00003 -0.01062 -0.01066 1.02914 D4 1.04558 0.00040 0.00008 0.00824 0.00829 1.05387 D5 -3.12518 0.00074 -0.00001 0.01299 0.01304 -3.11215 D6 -1.03980 0.00057 0.00003 0.01062 0.01066 -1.02914 D7 -1.05621 -0.00017 0.00005 -0.00237 -0.00237 -1.05858 D8 1.05621 0.00017 -0.00005 0.00237 0.00237 1.05858 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -3.09976 0.00084 -0.00012 0.01540 0.01529 -3.08446 D11 -1.00541 0.00079 -0.00011 0.01461 0.01449 -0.99092 D12 1.08049 0.00049 -0.00032 0.00907 0.00870 1.08919 D13 -1.05434 0.00017 -0.00024 0.00574 0.00554 -1.04880 D14 1.04000 0.00012 -0.00023 0.00494 0.00474 1.04474 D15 3.12590 -0.00018 -0.00044 -0.00059 -0.00105 3.12485 D16 1.02786 -0.00045 0.00074 0.00024 0.00101 1.02887 D17 3.12220 -0.00050 0.00075 -0.00055 0.00021 3.12241 D18 -1.07509 -0.00080 0.00054 -0.00609 -0.00558 -1.08066 D19 3.09976 -0.00084 0.00012 -0.01540 -0.01529 3.08446 D20 -1.08049 -0.00049 0.00032 -0.00907 -0.00870 -1.08919 D21 1.00541 -0.00079 0.00011 -0.01461 -0.01449 0.99092 D22 1.05434 -0.00017 0.00024 -0.00574 -0.00554 1.04880 D23 -3.12590 0.00018 0.00044 0.00059 0.00105 -3.12485 D24 -1.04000 -0.00012 0.00023 -0.00494 -0.00474 -1.04474 D25 -1.02786 0.00045 -0.00074 -0.00024 -0.00101 -1.02887 D26 1.07509 0.00080 -0.00054 0.00609 0.00558 1.08066 D27 -3.12220 0.00050 -0.00075 0.00055 -0.00021 -3.12241 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.05125 0.00056 -0.00031 0.00926 0.00897 -1.04229 D31 2.09034 0.00056 -0.00031 0.00926 0.00897 2.09930 D32 1.05125 -0.00056 0.00031 -0.00926 -0.00897 1.04229 D33 -2.09034 -0.00056 0.00031 -0.00926 -0.00897 -2.09930 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09522 -0.00004 0.00003 -0.00079 -0.00076 2.09445 D52 -2.09522 0.00004 -0.00003 0.00079 0.00076 -2.09445 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 -1.04638 -0.00004 0.00003 -0.00079 -0.00076 -1.04714 D55 1.04638 0.00004 -0.00003 0.00079 0.00076 1.04714 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.05600 -0.00033 -0.00018 -0.00608 -0.00632 -1.06231 D71 1.05600 0.00033 0.00018 0.00608 0.00632 1.06231 D72 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D73 3.12539 -0.00069 -0.00036 -0.01269 -0.01308 3.11231 D74 -1.04580 -0.00002 0.00001 -0.00054 -0.00045 -1.04626 D75 1.03979 -0.00035 -0.00017 -0.00661 -0.00677 1.03302 D76 1.04580 0.00002 -0.00001 0.00054 0.00045 1.04626 D77 -3.12539 0.00069 0.00036 0.01269 0.01308 -3.11231 D78 -1.03979 0.00035 0.00017 0.00661 0.00677 -1.03302 D79 1.03433 0.00020 -0.00021 0.00602 0.00583 1.04016 D80 3.12719 0.00014 -0.00024 0.00492 0.00469 3.13189 D81 -1.06303 0.00001 -0.00027 0.00270 0.00241 -1.06061 D82 -3.11713 0.00046 0.00047 0.01310 0.01357 -3.10356 D83 -1.02427 0.00040 0.00044 0.01200 0.01243 -1.01183 D84 1.06870 0.00027 0.00040 0.00978 0.01015 1.07885 D85 -1.05162 -0.00028 -0.00010 -0.00195 -0.00203 -1.05365 D86 1.04124 -0.00034 -0.00013 -0.00306 -0.00317 1.03808 D87 3.13421 -0.00047 -0.00016 -0.00527 -0.00545 3.12876 D88 -1.03433 -0.00020 0.00021 -0.00602 -0.00583 -1.04016 D89 1.06303 -0.00001 0.00027 -0.00270 -0.00241 1.06061 D90 -3.12719 -0.00014 0.00024 -0.00492 -0.00469 -3.13189 D91 3.11713 -0.00046 -0.00047 -0.01310 -0.01357 3.10356 D92 -1.06870 -0.00027 -0.00040 -0.00978 -0.01015 -1.07885 D93 1.02427 -0.00040 -0.00044 -0.01200 -0.01243 1.01183 D94 1.05162 0.00028 0.00010 0.00195 0.00203 1.05365 D95 -3.13421 0.00047 0.00016 0.00527 0.00545 -3.12876 D96 -1.04124 0.00034 0.00013 0.00306 0.00317 -1.03808 Item Value Threshold Converged? Maximum Force 0.021780 0.000450 NO RMS Force 0.003050 0.000300 NO Maximum Displacement 0.402694 0.001800 NO RMS Displacement 0.049947 0.001200 NO Predicted change in Energy=-4.057834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002307 0.003995 0.046046 2 6 0 -0.104489 -0.180980 1.577077 3 1 0 0.876916 -0.245892 2.053393 4 1 0 -0.651407 0.636485 2.053393 5 1 0 -0.643783 -1.115064 1.778089 6 6 0 -1.438207 0.039577 -0.522058 7 1 0 -1.461853 0.111267 -1.614452 8 1 0 -1.972405 -0.875632 -0.238977 9 1 0 -1.991987 0.894254 -0.118070 10 6 0 0.753378 -1.225735 -0.522058 11 1 0 0.827287 -1.210369 -1.614452 12 1 0 1.770440 -1.277984 -0.118070 13 1 0 0.227883 -2.145969 -0.238977 14 6 0 0.747423 1.294575 -0.389924 15 6 0 0.893240 1.547137 -1.765277 16 6 0 1.535070 2.658819 -2.331808 17 6 0 2.066148 3.578674 -1.433003 18 6 0 1.953291 3.383198 -0.051133 19 6 0 1.297169 2.246762 0.477739 20 8 0 1.214369 2.103349 1.808679 21 1 0 1.663460 2.881198 2.214671 22 6 0 2.516995 4.359563 0.844651 23 8 0 2.468805 4.276096 2.069013 24 1 0 3.014267 5.220863 0.358193 25 1 0 2.580234 4.469097 -1.786029 26 6 0 1.664028 2.882181 -3.855774 27 6 0 1.009506 1.748515 -4.671155 28 1 0 1.475035 0.777600 -4.466398 29 1 0 -0.064096 1.666218 -4.466398 30 1 0 1.126233 1.950694 -5.741527 31 6 0 0.971855 4.212517 -4.242285 32 1 0 1.415554 5.070243 -3.725733 33 1 0 1.062528 4.392002 -5.320767 34 1 0 -0.094422 4.186560 -3.990418 35 6 0 3.162220 2.947909 -4.242285 36 1 0 3.683182 3.761027 -3.725733 37 1 0 3.672878 2.011508 -3.990418 38 1 0 3.272321 3.116178 -5.320767 39 1 0 0.470454 0.814851 -2.440093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545858 0.000000 3 H 2.203821 1.092816 0.000000 4 H 2.203821 1.092816 1.764756 0.000000 5 H 2.160949 1.097158 1.773070 1.773070 0.000000 6 C 1.548898 2.496761 3.474799 2.758314 2.693507 7 H 2.216421 3.480474 4.364686 3.792856 3.698981 8 H 2.180474 2.696239 3.710817 3.047375 2.427164 9 H 2.190137 2.755413 3.774360 2.564927 3.074156 10 C 1.548898 2.496761 2.758314 3.474799 2.693507 11 H 2.216421 3.480474 3.792856 4.364686 3.698981 12 H 2.190137 2.755413 2.564927 3.774360 3.074156 13 H 2.180474 2.696239 3.047375 3.710817 2.427164 14 C 1.552696 2.602328 2.891298 2.891298 3.527336 15 C 2.540854 3.892709 4.218704 4.218704 4.690970 16 C 3.879644 5.102156 5.300990 5.300990 5.990062 17 C 4.384673 5.282732 5.310041 5.310041 6.299684 18 C 3.903178 4.425934 4.331040 4.331040 5.506833 19 C 2.625458 3.011166 2.978695 2.978695 4.093908 20 O 2.997208 2.647864 2.385936 2.385936 3.716429 21 H 3.967450 3.592924 3.228522 3.228522 4.635092 22 C 5.092386 5.293879 5.035984 5.035984 6.390099 23 O 5.331684 5.170045 4.794031 4.794031 6.231969 24 H 6.032002 6.355488 6.109614 6.109614 7.452611 25 H 5.471685 6.335727 6.314553 6.314553 7.367501 26 C 5.125375 6.482783 6.732209 6.732209 7.283157 27 C 5.129306 6.633577 7.015325 7.015325 7.247496 28 H 4.809318 6.319601 6.626685 6.859252 6.860407 29 H 4.809318 6.319601 6.859252 6.626685 6.860407 30 H 6.208771 7.721442 8.102340 8.102340 8.311225 31 C 6.086170 7.370639 7.715050 7.420144 8.199897 32 H 6.472283 7.616146 7.870815 7.571581 8.531762 33 H 7.012942 8.357891 8.713366 8.451018 9.145110 34 H 5.813454 7.076193 7.557631 7.031423 7.853960 35 C 6.086170 7.370639 7.420144 7.715050 8.199897 36 H 6.472283 7.616146 7.571581 7.870815 8.531762 37 H 5.813454 7.076193 7.031423 7.557631 7.853960 38 H 7.012942 8.357891 8.451018 8.713366 9.145110 39 H 2.656602 4.178504 4.634846 4.634846 4.770656 6 7 8 9 10 6 C 0.000000 7 H 1.094999 0.000000 8 H 1.096864 1.768209 0.000000 9 H 1.095605 1.770103 1.774119 0.000000 10 C 2.530624 2.808585 2.762716 3.492075 0.000000 11 H 2.808585 2.643271 3.137236 3.823205 1.094999 12 H 3.492075 3.823205 3.766350 4.344476 1.095605 13 H 2.762716 3.137236 2.540673 3.766350 1.096864 14 C 2.523778 2.789370 3.482822 2.781821 2.523778 15 C 3.042035 2.762415 4.051089 3.385865 3.042035 16 C 4.356145 3.998271 5.401357 4.522660 4.356145 17 C 5.063154 4.950013 6.129964 5.040201 5.063154 18 C 4.785794 4.981235 5.795171 4.665248 4.785794 19 C 3.654249 4.068145 4.577460 3.605941 3.654249 20 O 4.089944 4.779997 4.818999 3.931283 4.089944 21 H 5.018449 5.665887 5.775264 4.769898 5.018449 22 C 6.014465 6.318737 6.981134 5.767679 6.014465 23 O 6.318740 6.809096 7.182720 6.009896 6.318740 24 H 6.888039 7.073539 7.898782 6.633924 6.888039 25 H 6.112784 5.946309 7.189299 6.038774 6.112784 26 C 5.368233 4.740530 6.358146 5.593633 5.368233 27 C 5.111436 4.258126 5.951650 5.519900 5.111436 28 H 4.958778 4.147639 5.699921 5.562536 4.482406 29 H 4.482406 3.536269 5.289020 4.818780 4.958778 30 H 6.121403 5.207152 6.918650 6.516335 6.121403 31 C 6.087850 5.445062 7.112271 6.066661 6.592603 32 H 6.611738 6.109699 7.680440 6.485788 7.095164 33 H 6.944414 6.199514 7.923596 6.973690 7.394738 34 H 5.570704 4.911527 6.574642 5.425413 6.483920 35 C 6.592603 6.027777 7.550517 6.913212 6.087850 36 H 7.095164 6.652041 8.101959 7.310347 6.611738 37 H 6.483920 5.968383 7.367367 6.952268 5.570704 38 H 7.394738 6.721508 8.322637 7.727738 6.944414 39 H 2.814764 2.215971 3.697324 3.385515 2.814764 11 12 13 14 15 11 H 0.000000 12 H 1.770103 0.000000 13 H 1.768209 1.774119 0.000000 14 C 2.789370 2.781821 3.482822 0.000000 15 C 2.762415 3.385865 4.051089 1.405932 0.000000 16 C 3.998271 4.522660 5.401357 2.500492 1.403118 17 C 4.950013 5.040201 6.129964 2.836223 2.369233 18 C 4.981235 4.665248 5.795171 2.435415 2.726375 19 C 4.068145 3.605941 4.577460 1.400614 2.384063 20 O 4.779997 3.931283 4.818999 2.388725 3.631206 21 H 5.665887 4.769898 5.775264 3.184402 4.267663 22 C 6.318737 5.767679 6.981134 3.748295 4.166299 23 O 6.809096 6.009896 7.182720 4.230720 4.963003 24 H 7.073539 6.633924 7.898782 4.594997 4.743853 25 H 5.946309 6.038774 7.189299 3.922486 3.374052 26 C 4.740530 5.593633 6.358146 3.920813 2.597428 27 C 4.258126 5.519900 5.951650 4.313199 2.915167 28 H 3.536269 4.818780 5.289020 4.173046 2.868227 29 H 4.147639 5.562536 5.699921 4.173046 2.868227 30 H 5.207152 6.516335 6.918650 5.404964 4.003461 31 C 6.027777 6.913212 7.550517 4.837917 3.639505 32 H 6.652041 7.310347 8.101959 5.082292 4.065523 33 H 6.721508 7.727738 8.322637 5.831514 4.556690 34 H 5.968383 6.952268 7.367367 4.694234 3.590721 35 C 5.445062 6.066661 7.112271 4.837917 3.639505 36 H 6.109699 6.485788 7.680440 5.082292 4.065523 37 H 4.911527 5.425413 6.574642 4.694234 3.590721 38 H 6.199514 6.973690 7.923596 5.831514 4.556690 39 H 2.215971 3.385515 3.697324 2.123685 1.081835 16 17 18 19 20 16 C 0.000000 17 C 1.391412 0.000000 18 C 2.429220 1.400183 0.000000 19 C 2.849550 2.452805 1.414810 0.000000 20 O 4.189871 3.662051 2.375483 1.341203 0.000000 21 H 4.553724 3.735527 2.338776 1.885103 0.985679 22 C 3.734514 2.449645 1.439958 2.467089 2.777892 23 O 4.780656 3.593417 2.357549 2.832504 2.522343 24 H 3.998525 2.608467 2.161071 3.436276 3.881036 25 H 2.160404 1.087089 2.140584 3.421940 4.514895 26 C 1.545637 2.552768 3.848375 4.395188 5.735399 27 C 2.564647 3.866730 4.990744 5.180937 6.492774 28 H 2.845885 4.170960 5.149023 5.160868 6.418889 29 H 2.845885 4.170960 5.149023 5.160868 6.418889 30 H 3.506390 4.700759 5.925932 6.228654 7.552263 31 C 2.526087 3.080795 4.383691 5.123343 6.412610 32 H 2.787881 2.811523 4.078967 5.065100 6.282727 33 H 3.487276 4.096762 5.438767 6.187065 7.489325 34 H 2.782126 3.402640 4.511816 5.065942 6.299383 35 C 2.526087 3.080795 4.383691 5.123343 6.412610 36 H 2.787881 2.811523 4.078967 5.065100 6.282727 37 H 2.782126 3.402640 4.511816 5.065942 6.299383 38 H 3.487276 4.096762 5.438767 6.187065 7.489325 39 H 2.131983 3.346519 3.808194 3.353740 4.501744 21 22 23 24 25 21 H 0.000000 22 C 2.188844 0.000000 23 O 1.617262 1.228149 0.000000 24 H 3.277991 1.107140 2.029044 0.000000 25 H 4.400852 2.633719 3.861478 2.313272 0.000000 26 C 6.070446 5.000421 6.139525 5.005008 2.764341 27 C 7.008939 6.286033 7.344936 6.431999 4.265290 28 H 7.006947 6.490252 7.479214 6.737099 4.693931 29 H 7.006947 6.490252 7.479214 6.737099 4.693931 30 H 8.028421 7.149448 8.259208 7.173929 4.909423 31 C 6.628953 5.318459 6.486708 5.133479 2.947187 32 H 6.335755 4.754646 5.942987 4.388283 2.341006 33 H 7.708857 6.334738 7.523290 6.061921 3.847564 34 H 6.580065 5.497938 6.579883 5.444644 3.477491 35 C 6.628953 5.318459 6.486708 5.133479 2.947187 36 H 6.335755 4.754646 5.942987 4.388283 2.341006 37 H 6.580065 5.497938 6.579883 5.444644 3.477491 38 H 7.708857 6.334738 7.523290 6.061921 3.847564 39 H 5.230668 5.248129 6.025418 5.806405 4.269951 26 27 28 29 30 26 C 0.000000 27 C 1.542220 0.000000 28 H 2.199509 1.096047 0.000000 29 H 2.199509 1.096047 1.777236 0.000000 30 H 2.170934 1.095535 1.767418 1.767418 0.000000 31 C 1.548641 2.501330 3.478803 2.758090 2.717978 32 H 2.205961 3.477437 4.356478 3.784882 3.725415 33 H 2.188051 2.722651 3.736845 3.070688 2.478121 34 H 2.193554 2.761543 3.782956 2.565072 3.091193 35 C 1.548641 2.501330 2.758090 3.478803 2.717978 36 H 2.205961 3.477437 3.784882 4.356478 3.725415 37 H 2.193554 2.761543 2.565072 3.782956 3.091193 38 H 2.188051 2.722651 3.070688 3.736845 2.478121 39 H 2.775360 2.477891 2.261964 2.261964 3.552415 31 32 33 34 35 31 C 0.000000 32 H 1.095166 0.000000 33 H 1.097069 1.768833 0.000000 34 H 1.095927 1.769458 1.774984 0.000000 35 C 2.529216 2.796778 2.767170 3.493337 0.000000 36 H 2.796778 2.618432 3.132106 3.810699 1.095166 37 H 3.493337 3.810699 3.774984 4.350103 1.095927 38 H 2.767170 3.132106 2.551650 3.774984 1.097069 39 H 3.878587 4.544717 4.630858 3.753800 3.878587 36 37 38 39 36 H 0.000000 37 H 1.769458 0.000000 38 H 1.768833 1.774984 0.000000 39 H 4.544717 3.753800 4.630858 0.000000 Stoichiometry C15H22O2 Framework group CS[SG(C11H6O2),X(C4H16)] Deg. of freedom 65 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570581 -2.552180 0.000000 2 6 0 -0.510799 -3.656849 0.000000 3 1 0 -1.153343 -3.603999 0.882378 4 1 0 -1.153343 -3.603999 -0.882378 5 1 0 -0.010798 -4.633453 0.000000 6 6 0 1.441581 -2.750752 -1.265312 7 1 0 2.275562 -2.043415 -1.321636 8 1 0 1.865074 -3.762552 -1.270336 9 1 0 0.838693 -2.630910 -2.172238 10 6 0 1.441581 -2.750752 1.265312 11 1 0 2.275562 -2.043415 1.321636 12 1 0 0.838693 -2.630910 2.172238 13 1 0 1.865074 -3.762552 1.270336 14 6 0 0.005011 -1.106153 0.000000 15 6 0 0.915471 -0.034842 0.000000 16 6 0 0.579482 1.327454 0.000000 17 6 0 -0.781050 1.618965 0.000000 18 6 0 -1.736952 0.595849 0.000000 19 6 0 -1.353686 -0.766060 0.000000 20 8 0 -2.306009 -1.710467 0.000000 21 1 0 -3.176248 -1.247599 0.000000 22 6 0 -3.134968 0.940856 0.000000 23 8 0 -4.045228 0.116370 0.000000 24 1 0 -3.357663 2.025368 0.000000 25 1 0 -1.129915 2.648556 0.000000 26 6 0 1.628184 2.462892 0.000000 27 6 0 3.073552 1.924975 0.000000 28 1 0 3.283061 1.318524 0.888618 29 1 0 3.283061 1.318524 -0.888618 30 1 0 3.778154 2.763863 0.000000 31 6 0 1.441581 3.337097 -1.264608 32 1 0 0.443203 3.785026 -1.309216 33 1 0 2.172572 4.155073 -1.275825 34 1 0 1.581746 2.743378 -2.175051 35 6 0 1.441581 3.337097 1.264608 36 1 0 0.443203 3.785026 1.309216 37 1 0 1.581746 2.743378 2.175051 38 1 0 2.172572 4.155073 1.275825 39 1 0 1.966350 -0.291790 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549920 0.3741102 0.2481676 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 299 basis functions, 564 primitive gaussians, 299 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1262.3791714786 Hartrees. NAtoms= 39 NActive= 39 NUniq= 29 SFac= 1.81D+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= 299 RedAO= T EigKep= 4.47D-04 NBF= 201 98 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 201 98 Initial guess from the checkpoint file: "/scratch/webmo-13362/313499/Gau-2669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 0.000000 -0.006271 Ang= -0.72 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -735.304369164 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001457676 0.002524769 -0.000708429 2 6 -0.001491619 -0.002583560 -0.000549397 3 1 -0.001065447 -0.000374500 -0.000370598 4 1 0.000208397 -0.001109954 -0.000370598 5 1 -0.000249424 -0.000432015 -0.000586522 6 6 0.000431661 -0.000564606 0.001087507 7 1 0.000482172 0.000004059 -0.000328738 8 1 -0.000253852 0.000174106 -0.000008957 9 1 -0.000315494 0.000039615 -0.000022833 10 6 -0.000704794 0.000091526 0.001087507 11 1 -0.000237570 0.000419603 -0.000328738 12 1 0.000192054 -0.000253418 -0.000022833 13 1 0.000277706 -0.000132790 -0.000008957 14 6 -0.003565933 -0.006176377 -0.007443250 15 6 -0.001836027 -0.003180092 0.002220990 16 6 0.001780537 0.003083980 -0.002357311 17 6 -0.000980828 -0.001698844 -0.002948040 18 6 0.001733350 0.003002251 -0.006953804 19 6 -0.001054789 -0.001826948 0.006852461 20 8 -0.004199609 -0.007273936 -0.001393172 21 1 0.002954902 0.005118041 0.003771982 22 6 0.001375135 0.002381803 -0.008652527 23 8 0.004921719 0.008524668 0.013437564 24 1 0.000845309 0.001464118 0.002211536 25 1 0.000400807 0.000694218 0.000194598 26 6 -0.000451642 -0.000782266 0.001469640 27 6 0.000384493 0.000665962 0.000755691 28 1 -0.000096457 -0.000029224 -0.000044118 29 1 0.000022920 -0.000098146 -0.000044118 30 1 -0.000014372 -0.000024893 -0.000043293 31 6 0.000535218 -0.000778876 0.000047463 32 1 0.000199023 0.000022134 0.000192082 33 1 -0.000029006 -0.000054908 0.000092330 34 1 -0.000006009 -0.000001210 0.000018040 35 6 -0.000942135 0.000074074 0.000047463 36 1 -0.000080343 0.000183426 0.000192082 37 1 0.000001957 -0.000005809 0.000018040 38 1 -0.000033049 -0.000052575 0.000092330 39 1 -0.000596637 -0.001033405 -0.000603072 ------------------------------------------------------------------- Cartesian Forces: Max 0.013437564 RMS 0.002600453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017980325 RMS 0.003336590 Search for a local minimum. Step number 6 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.41D-03 DEPred=-4.06D-03 R= 3.47D-01 Trust test= 3.47D-01 RLast= 1.96D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00369 0.01091 0.01136 0.01311 0.01517 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.04753 0.04951 0.05052 0.05154 0.05203 Eigenvalues --- 0.05251 0.05264 0.05270 0.05270 0.05347 Eigenvalues --- 0.05347 0.05486 0.05486 0.05550 0.05562 Eigenvalues --- 0.05565 0.05643 0.05669 0.13796 0.14713 Eigenvalues --- 0.15194 0.15333 0.15371 0.15986 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 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16102 0.18252 0.22307 Eigenvalues --- 0.22884 0.23297 0.24598 0.24999 0.25075 Eigenvalues --- 0.27141 0.27564 0.28482 0.28508 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28583 0.31357 Eigenvalues --- 0.32747 0.34631 0.34772 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34828 0.35099 0.38052 0.38902 0.40176 Eigenvalues --- 0.40849 0.41773 0.41836 0.48701 0.57585 Eigenvalues --- 0.79387 RFO step: Lambda=-1.84326113D-03 EMin= 2.36824094D-03 Quartic linear search produced a step of -0.38324. Iteration 1 RMS(Cart)= 0.04142490 RMS(Int)= 0.00059217 Iteration 2 RMS(Cart)= 0.00088492 RMS(Int)= 0.00002111 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00002111 ClnCor: largest displacement from symmetrization is 1.14D-07 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92125 -0.00116 -0.00204 0.00060 -0.00143 2.91981 R2 2.92699 -0.00058 0.00074 -0.00198 -0.00124 2.92575 R3 2.92699 -0.00058 0.00074 -0.00198 -0.00124 2.92575 R4 2.93417 0.00214 0.01181 -0.01204 -0.00024 2.93393 R5 2.06512 -0.00110 -0.00178 0.00085 -0.00093 2.06420 R6 2.06512 -0.00110 -0.00178 0.00085 -0.00093 2.06420 R7 2.07333 0.00039 -0.00085 0.00189 0.00104 2.07436 R8 2.06925 0.00032 -0.00170 0.00289 0.00119 2.07044 R9 2.07277 -0.00002 -0.00142 0.00211 0.00068 2.07346 R10 2.07039 0.00018 -0.00115 0.00202 0.00087 2.07127 R11 2.06925 0.00032 -0.00170 0.00289 0.00119 2.07044 R12 2.07039 0.00018 -0.00115 0.00202 0.00087 2.07127 R13 2.07277 -0.00002 -0.00142 0.00211 0.00068 2.07346 R14 2.65683 -0.00273 0.00466 -0.01041 -0.00576 2.65107 R15 2.64678 0.01496 0.00927 0.00908 0.01836 2.66513 R16 2.65151 0.00063 0.00234 -0.00378 -0.00146 2.65005 R17 2.04437 0.00131 -0.00221 0.00523 0.00302 2.04739 R18 2.62939 -0.00148 0.00063 -0.00417 -0.00354 2.62584 R19 2.92083 -0.00295 0.00401 -0.01234 -0.00833 2.91250 R20 2.64596 0.00265 0.00081 0.00270 0.00352 2.64948 R21 2.05430 0.00069 -0.00003 0.00126 0.00123 2.05553 R22 2.67360 0.01798 0.00658 0.01809 0.02468 2.69829 R23 2.72113 0.01554 0.03308 -0.01799 0.01509 2.73622 R24 2.53451 0.00267 0.01695 -0.02054 -0.00360 2.53091 R25 1.86266 0.00693 0.00840 -0.00184 0.00656 1.86922 R26 2.32087 0.01263 0.00654 0.00057 0.00711 2.32798 R27 2.09219 0.00054 -0.00573 0.00950 0.00378 2.09597 R28 2.91437 -0.00086 0.00171 -0.00444 -0.00273 2.91164 R29 2.92651 -0.00109 -0.00053 -0.00151 -0.00204 2.92447 R30 2.92651 -0.00109 -0.00053 -0.00151 -0.00204 2.92447 R31 2.07123 -0.00003 -0.00155 0.00230 0.00074 2.07197 R32 2.07123 -0.00003 -0.00155 0.00230 0.00074 2.07197 R33 2.07026 0.00004 -0.00103 0.00161 0.00058 2.07084 R34 2.06956 0.00020 -0.00115 0.00206 0.00091 2.07047 R35 2.07316 -0.00011 -0.00141 0.00194 0.00053 2.07369 R36 2.07100 0.00001 -0.00120 0.00181 0.00061 2.07161 R37 2.06956 0.00020 -0.00115 0.00206 0.00091 2.07047 R38 2.07100 0.00001 -0.00120 0.00181 0.00061 2.07161 R39 2.07316 -0.00011 -0.00141 0.00194 0.00053 2.07369 A1 1.87733 -0.00172 -0.00001 -0.00876 -0.00890 1.86844 A2 1.87733 -0.00172 -0.00001 -0.00876 -0.00890 1.86844 A3 1.99402 0.00498 -0.00382 0.03558 0.03182 2.02584 A4 1.91207 0.00148 0.00696 -0.01772 -0.01087 1.90120 A5 1.90099 -0.00151 -0.00131 -0.00119 -0.00253 1.89846 A6 1.90099 -0.00151 -0.00131 -0.00119 -0.00253 1.89846 A7 1.95708 0.00045 -0.00635 0.01265 0.00631 1.96339 A8 1.95708 0.00045 -0.00635 0.01265 0.00631 1.96339 A9 1.89366 -0.00122 0.00062 -0.00659 -0.00596 1.88770 A10 1.87958 0.00000 0.00554 -0.00678 -0.00122 1.87836 A11 1.88704 0.00017 0.00354 -0.00658 -0.00303 1.88401 A12 1.88704 0.00017 0.00354 -0.00658 -0.00303 1.88401 A13 1.96871 -0.00086 -0.00672 0.00898 0.00228 1.97099 A14 1.91677 0.00046 -0.00101 0.00281 0.00180 1.91857 A15 1.93132 0.00044 -0.00291 0.00632 0.00343 1.93475 A16 1.87714 0.00015 0.00426 -0.00706 -0.00279 1.87435 A17 1.88165 0.00015 0.00318 -0.00423 -0.00102 1.88063 A18 1.88554 -0.00035 0.00378 -0.00800 -0.00422 1.88131 A19 1.96871 -0.00086 -0.00672 0.00898 0.00228 1.97099 A20 1.93132 0.00044 -0.00291 0.00632 0.00343 1.93475 A21 1.91677 0.00046 -0.00101 0.00281 0.00180 1.91857 A22 1.88165 0.00015 0.00318 -0.00423 -0.00102 1.88063 A23 1.87714 0.00015 0.00426 -0.00706 -0.00279 1.87435 A24 1.88554 -0.00035 0.00378 -0.00800 -0.00422 1.88131 A25 2.06435 -0.01164 -0.01332 -0.00579 -0.01910 2.04525 A26 2.18889 0.01110 0.01497 0.00128 0.01625 2.20514 A27 2.02994 0.00054 -0.00165 0.00451 0.00286 2.03279 A28 2.19537 0.00165 -0.00594 0.01146 0.00549 2.20087 A29 2.03540 -0.00110 0.00364 -0.00701 -0.00335 2.03205 A30 2.05241 -0.00055 0.00230 -0.00445 -0.00214 2.05027 A31 2.02368 0.00227 0.00763 -0.00984 -0.00223 2.02145 A32 2.15408 -0.00158 -0.00080 -0.00104 -0.00183 2.15224 A33 2.10543 -0.00069 -0.00683 0.01088 0.00406 2.10949 A34 2.11117 0.00410 0.00088 0.00827 0.00915 2.12032 A35 2.10856 -0.00159 -0.00515 0.00540 0.00025 2.10881 A36 2.06345 -0.00251 0.00428 -0.01367 -0.00939 2.05405 A37 2.11582 -0.00478 -0.00579 -0.00046 -0.00623 2.10959 A38 2.08030 -0.01196 -0.01885 -0.00166 -0.02053 2.05977 A39 2.08707 0.01673 0.02464 0.00213 0.02676 2.11382 A40 2.09039 -0.00379 0.00487 -0.01394 -0.00904 2.08135 A41 2.11510 -0.00182 -0.00048 -0.00708 -0.00757 2.10753 A42 2.07770 0.00561 -0.00440 0.02102 0.01661 2.09430 A43 1.87154 0.00188 -0.01103 0.02964 0.01861 1.89015 A44 2.16365 0.01490 0.01691 0.01393 0.03083 2.19448 A45 2.01527 -0.00459 0.00192 -0.01368 -0.01176 2.00351 A46 2.10426 -0.01031 -0.01883 -0.00025 -0.01907 2.08519 A47 1.96022 -0.00009 -0.00275 0.00548 0.00271 1.96293 A48 1.91021 -0.00001 -0.00221 0.00456 0.00234 1.91255 A49 1.91021 -0.00001 -0.00221 0.00456 0.00234 1.91255 A50 1.88580 0.00019 0.00282 -0.00472 -0.00189 1.88391 A51 1.88580 0.00019 0.00282 -0.00472 -0.00189 1.88391 A52 1.91096 -0.00026 0.00172 -0.00565 -0.00391 1.90705 A53 1.95211 0.00011 -0.00584 0.01046 0.00465 1.95675 A54 1.95211 0.00011 -0.00584 0.01046 0.00465 1.95675 A55 1.91313 0.00000 -0.00004 -0.00091 -0.00095 1.91218 A56 1.89086 -0.00012 0.00259 -0.00312 -0.00047 1.89038 A57 1.87627 -0.00005 0.00492 -0.00922 -0.00430 1.87197 A58 1.87627 -0.00005 0.00492 -0.00922 -0.00430 1.87197 A59 1.95410 -0.00030 -0.00656 0.00974 0.00320 1.95731 A60 1.92725 0.00003 -0.00228 0.00365 0.00139 1.92864 A61 1.93602 0.00005 -0.00323 0.00552 0.00232 1.93833 A62 1.87764 0.00013 0.00495 -0.00791 -0.00294 1.87470 A63 1.88004 0.00010 0.00415 -0.00616 -0.00199 1.87805 A64 1.88622 0.00000 0.00354 -0.00596 -0.00241 1.88381 A65 1.95410 -0.00030 -0.00656 0.00974 0.00320 1.95731 A66 1.93602 0.00005 -0.00323 0.00552 0.00232 1.93833 A67 1.92725 0.00003 -0.00228 0.00365 0.00139 1.92864 A68 1.88004 0.00010 0.00415 -0.00616 -0.00199 1.87805 A69 1.87764 0.00013 0.00495 -0.00791 -0.00294 1.87470 A70 1.88622 0.00000 0.00354 -0.00596 -0.00241 1.88381 D1 3.11215 -0.00036 0.00500 -0.01974 -0.01472 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-0.00219 0.00333 -0.04667 -0.04332 -1.13251 D21 0.99092 -0.00205 0.00555 -0.05085 -0.04527 0.94565 D22 1.04880 0.00010 0.00212 -0.02726 -0.02514 1.02367 D23 -3.12485 0.00002 -0.00040 -0.02198 -0.02240 3.13594 D24 -1.04474 0.00015 0.00182 -0.02616 -0.02435 -1.06909 D25 -1.02887 0.00197 0.00039 -0.01466 -0.01429 -1.04315 D26 1.08066 0.00189 -0.00214 -0.00938 -0.01155 1.06912 D27 -3.12241 0.00202 0.00008 -0.01356 -0.01350 -3.13591 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.04229 -0.00001 -0.00344 0.01141 0.00802 -1.03427 D31 2.09930 -0.00001 -0.00344 0.01141 0.00802 2.10732 D32 1.04229 0.00001 0.00344 -0.01141 -0.00802 1.03427 D33 -2.09930 0.00001 0.00344 -0.01141 -0.00802 -2.10732 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09445 0.00017 0.00029 0.00067 0.00096 2.09542 D52 -2.09445 -0.00017 -0.00029 -0.00067 -0.00096 -2.09542 D53 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D54 -1.04714 0.00017 0.00029 0.00067 0.00096 -1.04618 D55 1.04714 -0.00017 -0.00029 -0.00067 -0.00096 1.04618 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.06231 0.00000 0.00242 -0.00550 -0.00307 -1.06538 D71 1.06231 0.00000 -0.00242 0.00550 0.00307 1.06538 D72 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D73 3.11231 -0.00005 0.00501 -0.01143 -0.00641 3.10589 D74 -1.04626 -0.00006 0.00017 -0.00042 -0.00027 -1.04653 D75 1.03302 -0.00005 0.00259 -0.00593 -0.00334 1.02968 D76 1.04626 0.00006 -0.00017 0.00042 0.00027 1.04653 D77 -3.11231 0.00005 -0.00501 0.01143 0.00641 -3.10589 D78 -1.03302 0.00005 -0.00259 0.00593 0.00334 -1.02968 D79 1.04016 -0.00007 -0.00223 0.02315 0.02091 1.06107 D80 3.13189 -0.00008 -0.00180 0.02206 0.02026 -3.13104 D81 -1.06061 -0.00002 -0.00092 0.02057 0.01965 -1.04096 D82 -3.10356 -0.00006 -0.00520 0.02968 0.02448 -3.07908 D83 -1.01183 -0.00008 -0.00477 0.02859 0.02382 -0.98801 D84 1.07885 -0.00002 -0.00389 0.02711 0.02322 1.10208 D85 -1.05365 0.00012 0.00078 0.01824 0.01902 -1.03464 D86 1.03808 0.00011 0.00121 0.01715 0.01836 1.05644 D87 3.12876 0.00016 0.00209 0.01566 0.01776 -3.13667 D88 -1.04016 0.00007 0.00223 -0.02315 -0.02091 -1.06107 D89 1.06061 0.00002 0.00092 -0.02057 -0.01965 1.04096 D90 -3.13189 0.00008 0.00180 -0.02206 -0.02026 3.13104 D91 3.10356 0.00006 0.00520 -0.02968 -0.02448 3.07908 D92 -1.07885 0.00002 0.00389 -0.02711 -0.02322 -1.10208 D93 1.01183 0.00008 0.00477 -0.02859 -0.02382 0.98801 D94 1.05365 -0.00012 -0.00078 -0.01824 -0.01902 1.03464 D95 -3.12876 -0.00016 -0.00209 -0.01566 -0.01776 3.13667 D96 -1.03808 -0.00011 -0.00121 -0.01715 -0.01836 -1.05644 Item Value Threshold Converged? Maximum Force 0.017980 0.000450 NO RMS Force 0.003337 0.000300 NO Maximum Displacement 0.242372 0.001800 NO RMS Displacement 0.041523 0.001200 NO Predicted change in Energy=-1.937482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006039 0.010461 0.045454 2 6 0 -0.137511 -0.238176 1.563645 3 1 0 0.828490 -0.328189 2.065557 4 1 0 -0.698465 0.553399 2.065557 5 1 0 -0.681733 -1.180796 1.705947 6 6 0 -1.424557 0.052397 -0.545038 7 1 0 -1.433170 0.122001 -1.638422 8 1 0 -1.969444 -0.859432 -0.270139 9 1 0 -1.984247 0.908575 -0.151250 10 6 0 0.757656 -1.207504 -0.545038 11 1 0 0.822241 -1.180161 -1.638422 12 1 0 1.778972 -1.264121 -0.151250 13 1 0 0.240432 -2.135304 -0.270139 14 6 0 0.754584 1.306978 -0.365886 15 6 0 0.898276 1.555860 -1.739020 16 6 0 1.537430 2.662907 -2.315647 17 6 0 2.070431 3.586092 -1.424325 18 6 0 1.967846 3.408409 -0.037374 19 6 0 1.308046 2.265603 0.508039 20 8 0 1.220192 2.113434 1.835761 21 1 0 1.665331 2.884438 2.266835 22 6 0 2.550337 4.417313 0.822485 23 8 0 2.542855 4.404353 2.054307 24 1 0 3.036418 5.259230 0.288549 25 1 0 2.583817 4.475302 -1.783371 26 6 0 1.658447 2.872514 -3.837753 27 6 0 1.001604 1.734829 -4.642871 28 1 0 1.466860 0.763106 -4.439224 29 1 0 -0.072561 1.651891 -4.439224 30 1 0 1.114992 1.931223 -5.714991 31 6 0 0.966898 4.198668 -4.235273 32 1 0 1.425198 5.065936 -3.747165 33 1 0 1.034827 4.357791 -5.318895 34 1 0 -0.094607 4.186793 -3.961718 35 6 0 3.152705 2.936692 -4.235273 36 1 0 3.674630 3.767226 -3.747165 37 1 0 3.673173 2.011464 -3.961718 38 1 0 3.256544 3.075082 -5.318895 39 1 0 0.472851 0.819002 -2.409750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545099 0.000000 3 H 2.207243 1.092326 0.000000 4 H 2.207243 1.092326 1.763177 0.000000 5 H 2.156237 1.097706 1.771167 1.771167 0.000000 6 C 1.548240 2.487462 3.469333 2.755615 2.671982 7 H 2.217928 3.472995 4.363168 3.800704 3.666979 8 H 2.181478 2.665465 3.683223 3.011138 2.380418 9 H 2.192383 2.768815 3.788840 2.587202 3.084022 10 C 1.548240 2.487462 2.755615 3.469333 2.671982 11 H 2.217928 3.472995 3.800704 4.363168 3.666979 12 H 2.192383 2.768815 2.587202 3.788840 3.084022 13 H 2.181478 2.665465 3.011138 3.683223 2.380418 14 C 1.552571 2.628008 2.931066 2.931066 3.541824 15 C 2.523627 3.898592 4.246094 4.246094 4.674774 16 C 3.867225 5.125487 5.352027 5.352027 5.989320 17 C 4.382591 5.331791 5.389182 5.389182 6.332158 18 C 3.924487 4.504817 4.436509 4.436509 5.578551 19 C 2.644782 3.077799 3.063265 3.063265 4.155943 20 O 3.016929 2.729006 2.483498 2.483498 3.806063 21 H 3.993435 3.673612 3.325926 3.325926 4.727518 22 C 5.147579 5.426548 5.199016 5.199016 6.524231 23 O 5.456850 5.383139 5.033501 5.033501 6.458576 24 H 6.065630 6.474656 6.265138 6.265138 7.570178 25 H 5.470315 6.389445 6.400698 6.400698 7.404768 26 C 5.099127 6.486676 6.766269 6.766269 7.255230 27 C 5.093623 6.611443 7.020614 7.020614 7.186236 28 H 4.776276 6.293728 6.626508 6.858920 6.793992 29 H 4.776276 6.293728 6.858920 6.626508 6.793992 30 H 6.172669 7.697637 8.107031 8.107031 8.245193 31 C 6.065390 7.384630 7.759642 7.467387 8.182585 32 H 6.477330 7.666836 7.952382 7.659025 8.555539 33 H 6.980969 8.358627 8.748206 8.485742 9.108837 34 H 5.788723 7.078971 7.587174 7.063585 7.828036 35 C 6.065390 7.384630 7.467387 7.759642 8.182585 36 H 6.477330 7.666836 7.659025 7.952382 8.555539 37 H 5.788723 7.078971 7.063585 7.587174 7.828036 38 H 6.980969 8.358627 8.485742 8.748206 9.108837 39 H 2.626725 4.156687 4.633671 4.633671 4.719239 6 7 8 9 10 6 C 0.000000 7 H 1.095631 0.000000 8 H 1.097226 1.767201 0.000000 9 H 1.096067 1.770329 1.772061 0.000000 10 C 2.519802 2.786178 2.762933 3.485813 0.000000 11 H 2.786178 2.604324 3.125471 3.801430 1.095631 12 H 3.485813 3.801430 3.772073 4.345392 1.096067 13 H 2.762933 3.125471 2.551745 3.772073 1.097226 14 C 2.520858 2.794600 3.481785 2.775967 2.520858 15 C 3.013560 2.738926 4.026793 3.353943 3.013560 16 C 4.327030 3.967279 5.374862 4.490491 4.327030 17 C 5.047285 4.931631 6.116814 5.022971 5.047285 18 C 4.798847 4.993069 5.811273 4.677732 4.798847 19 C 3.670745 4.088593 4.594926 3.621517 3.670745 20 O 4.112271 4.803757 4.842161 3.958324 4.112271 21 H 5.047226 5.699368 5.802101 4.803185 5.047226 22 C 6.059900 6.354061 7.033227 5.815656 6.059900 23 O 6.437116 6.912565 7.312408 6.130220 6.437116 24 H 6.906973 7.076832 7.925201 6.657981 6.906973 25 H 6.096115 5.925236 7.175057 6.021011 6.096115 26 C 5.319769 4.686200 6.310062 5.542254 5.319769 27 C 5.050651 4.189995 5.888812 5.456434 5.050651 28 H 4.902049 4.082362 5.641106 5.506180 4.421646 29 H 4.421646 3.469339 5.223617 4.753292 4.902049 30 H 6.058689 5.136617 6.851855 6.450296 6.058689 31 C 6.043877 5.396590 7.066029 6.017742 6.548917 32 H 6.596233 6.087657 7.663112 6.468275 7.074975 33 H 6.882928 6.130156 7.857162 6.907710 7.337509 34 H 5.525912 4.869496 6.527416 5.370021 6.441933 35 C 6.548917 5.974644 7.507946 6.868827 6.043877 36 H 7.074975 6.619976 8.084012 7.288716 6.596233 37 H 6.441933 5.919672 7.328637 6.909590 5.525912 38 H 7.337509 6.652818 8.263249 7.672301 6.882928 39 H 2.768573 2.171100 3.655118 3.338590 2.768573 11 12 13 14 15 11 H 0.000000 12 H 1.770329 0.000000 13 H 1.767201 1.772061 0.000000 14 C 2.794600 2.775967 3.481785 0.000000 15 C 2.738926 3.353943 4.026793 1.402885 0.000000 16 C 3.967279 4.490491 5.374862 2.500592 1.402345 17 C 4.931631 5.022971 6.116814 2.836566 2.365337 18 C 4.993069 4.677732 5.811273 2.448660 2.733407 19 C 4.088593 3.621517 4.594926 1.410329 2.391845 20 O 4.803757 3.958324 4.842161 2.390484 3.632297 21 H 5.699368 4.803185 5.802101 3.201415 4.289565 22 C 6.354061 5.815656 7.033227 3.783006 4.180733 23 O 6.912565 6.130220 7.312408 4.318446 5.020745 24 H 7.076832 6.657981 7.925201 4.610352 4.732614 25 H 5.925236 6.021011 7.175057 3.923472 3.371373 26 C 4.686200 5.542254 6.310062 3.914298 2.591547 27 C 4.189995 5.456434 5.888812 4.305425 2.911195 28 H 3.469339 4.753292 5.223617 4.170757 2.871036 29 H 4.082362 5.506180 5.641106 4.170757 2.871036 30 H 5.136617 6.450296 6.851855 5.397454 3.999526 31 C 5.974644 6.868827 7.507946 4.835194 3.635990 32 H 6.619976 7.288716 8.084012 5.100249 4.078103 33 H 6.652818 7.672301 8.263249 5.823941 4.548073 34 H 5.919672 6.909590 7.328637 4.684493 3.584413 35 C 5.396590 6.017742 7.066029 4.835194 3.635990 36 H 6.087657 6.468275 7.663112 5.100249 4.078103 37 H 4.869496 5.370021 6.527416 4.684493 3.584413 38 H 6.130156 6.907710 7.857162 5.823941 4.548073 39 H 2.171100 3.338590 3.655118 2.120112 1.083432 16 17 18 19 20 16 C 0.000000 17 C 1.389537 0.000000 18 C 2.435478 1.402044 0.000000 19 C 2.860712 2.461494 1.427872 0.000000 20 O 4.199613 3.676927 2.396786 1.339298 0.000000 21 H 4.589616 3.779033 2.382319 1.898413 0.989151 22 C 3.735209 2.443234 1.447944 2.504400 2.846730 23 O 4.810406 3.604666 2.386980 2.913752 2.654338 24 H 3.971107 2.581949 2.161854 3.463705 3.948237 25 H 2.159402 1.087738 2.136863 3.429420 4.531667 26 C 1.541229 2.550208 3.850427 4.401935 5.740822 27 C 2.562111 3.863755 4.994506 5.187245 6.493366 28 H 2.850229 4.174106 5.159932 5.172826 6.423369 29 H 2.850229 4.174106 5.159932 5.172826 6.423369 30 H 3.502765 4.696943 5.928302 6.234997 7.553683 31 C 2.523694 3.081308 4.387340 5.133433 6.424158 32 H 2.799355 2.828754 4.099318 5.095327 6.318889 33 H 3.484930 4.103129 5.446678 6.197182 7.500707 34 H 2.774045 3.389188 4.501118 5.063313 6.295894 35 C 2.523694 3.081308 4.387340 5.133433 6.424158 36 H 2.799355 2.828754 4.099318 5.095327 6.318889 37 H 2.774045 3.389188 4.501118 5.063313 6.295894 38 H 3.484930 4.103129 5.446678 6.197182 7.500707 39 H 2.131237 3.343667 3.816832 3.362098 4.500938 21 22 23 24 25 21 H 0.000000 22 C 2.284533 0.000000 23 O 1.767869 1.231913 0.000000 24 H 3.381292 1.109138 2.022949 0.000000 25 H 4.447318 2.606716 3.838552 2.261026 0.000000 26 C 6.104604 4.989959 6.151836 4.962014 2.765091 27 C 7.036063 6.282071 7.372517 6.393808 4.265013 28 H 7.036382 6.497133 7.522127 6.710476 4.699101 29 H 7.036382 6.497133 7.522127 6.710476 4.699101 30 H 8.057360 7.139990 8.277509 7.128113 4.907894 31 C 6.670264 5.304338 6.487277 5.086518 2.950047 32 H 6.401937 4.750616 5.945076 4.349756 2.355363 33 H 7.753167 6.325888 7.525983 6.021825 3.861749 34 H 6.602150 5.471514 6.572374 5.386855 3.464447 35 C 6.670264 5.304338 6.487277 5.086518 2.950047 36 H 6.401937 4.750616 5.945076 4.349756 2.355363 37 H 6.602150 5.471514 6.572374 5.386855 3.464447 38 H 7.753167 6.325888 7.525983 6.021825 3.861749 39 H 5.249618 5.264136 6.088306 5.793817 4.268144 26 27 28 29 30 26 C 0.000000 27 C 1.540774 0.000000 28 H 2.201834 1.096440 0.000000 29 H 2.201834 1.096440 1.777570 0.000000 30 H 2.169192 1.095842 1.765189 1.765189 0.000000 31 C 1.547562 2.497568 3.477736 2.758287 2.711606 32 H 2.207649 3.475341 4.358329 3.791825 3.714161 33 H 2.188317 2.708882 3.725887 3.053199 2.459989 34 H 2.194515 2.770880 3.793129 2.579579 3.102369 35 C 1.547562 2.497568 2.758287 3.477736 2.711606 36 H 2.207649 3.475341 3.791825 4.358329 3.714161 37 H 2.194515 2.770880 2.579579 3.793129 3.102369 38 H 2.188317 2.708882 3.053199 3.725887 2.459989 39 H 2.767984 2.470859 2.260517 2.260517 3.545983 31 32 33 34 35 31 C 0.000000 32 H 1.095647 0.000000 33 H 1.097348 1.767539 0.000000 34 H 1.096251 1.768823 1.773920 0.000000 35 C 2.523953 2.784997 2.771130 3.490361 0.000000 36 H 2.784997 2.597420 3.128523 3.798581 1.095647 37 H 3.490361 3.798581 3.782597 4.350657 1.096251 38 H 2.771130 3.128523 2.565417 3.782597 1.097348 39 H 3.872823 4.553250 4.615405 3.751350 3.872823 36 37 38 39 36 H 0.000000 37 H 1.768823 0.000000 38 H 1.767539 1.773920 0.000000 39 H 4.553250 3.751350 4.615405 0.000000 Stoichiometry C15H22O2 Framework group CS[SG(C11H6O2),X(C4H16)] Deg. of freedom 65 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575535 -2.552831 0.000000 2 6 0 -0.451514 -3.707171 0.000000 3 1 0 -1.096318 -3.692844 0.881588 4 1 0 -1.096318 -3.692844 -0.881588 5 1 0 0.100365 -4.656059 0.000000 6 6 0 1.457749 -2.730016 -1.259901 7 1 0 2.289489 -2.018097 -1.302162 8 1 0 1.888537 -3.739010 -1.275873 9 1 0 0.864028 -2.604864 -2.172696 10 6 0 1.457749 -2.730016 1.259901 11 1 0 2.289489 -2.018097 1.302162 12 1 0 0.864028 -2.604864 2.172696 13 1 0 1.888537 -3.739010 1.275873 14 6 0 -0.012784 -1.116043 0.000000 15 6 0 0.899213 -0.050047 0.000000 16 6 0 0.575376 1.314394 0.000000 17 6 0 -0.781387 1.614406 0.000000 18 6 0 -1.754524 0.605083 0.000000 19 6 0 -1.380756 -0.773001 0.000000 20 8 0 -2.324974 -1.722828 0.000000 21 1 0 -3.209948 -1.280967 0.000000 22 6 0 -3.146805 1.002693 0.000000 23 8 0 -4.113221 0.238724 0.000000 24 1 0 -3.317527 2.098614 0.000000 25 1 0 -1.123958 2.646791 0.000000 26 6 0 1.633043 2.435433 0.000000 27 6 0 3.072766 1.886632 0.000000 28 1 0 3.283270 1.280059 0.888785 29 1 0 3.283270 1.280059 -0.888785 30 1 0 3.783377 2.720839 0.000000 31 6 0 1.457749 3.313861 -1.261976 32 1 0 0.472687 3.792134 -1.298710 33 1 0 2.211056 4.111527 -1.282709 34 1 0 1.571448 2.718357 -2.175329 35 6 0 1.457749 3.313861 1.261976 36 1 0 0.472687 3.792134 1.298710 37 1 0 1.571448 2.718357 2.175329 38 1 0 2.211056 4.111527 1.282709 39 1 0 1.949911 -0.314354 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5416670 0.3774363 0.2467558 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 299 basis functions, 564 primitive gaussians, 299 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1258.8205583311 Hartrees. NAtoms= 39 NActive= 39 NUniq= 29 SFac= 1.81D+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= 299 RedAO= T EigKep= 4.56D-04 NBF= 201 98 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 201 98 Initial guess from the checkpoint file: "/scratch/webmo-13362/313499/Gau-2669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002028 Ang= 0.23 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -735.305583941 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181063 -0.000313610 -0.001581818 2 6 0.000173482 0.000300479 0.000298589 3 1 0.000332126 0.000256887 -0.000401485 4 1 0.000056408 0.000416073 -0.000401485 5 1 0.000239470 0.000414775 -0.000167079 6 6 -0.001736572 0.000100933 0.000543305 7 1 0.000534400 0.000177209 0.000322943 8 1 0.000193397 0.000166410 -0.000139256 9 1 -0.000011301 0.000008907 0.000023766 10 6 0.000955696 -0.001453449 0.000543305 11 1 -0.000113732 0.000551408 0.000322943 12 1 0.000013364 -0.000005333 0.000023766 13 1 0.000047417 0.000250692 -0.000139256 14 6 -0.000752615 -0.001303568 -0.000269597 15 6 -0.001704462 -0.002952214 -0.001225362 16 6 0.000823665 0.001426629 -0.000954090 17 6 0.000054477 0.000094357 -0.000380286 18 6 -0.001841126 -0.003188924 -0.001513173 19 6 0.000945696 0.001637994 -0.005017788 20 8 0.000190963 0.000330757 0.006553095 21 1 0.000969251 0.001678793 -0.001555506 22 6 0.001567229 0.002714521 -0.000291757 23 8 -0.000972978 -0.001685247 0.003203932 24 1 0.000172206 0.000298270 0.001076586 25 1 0.000151059 0.000261642 -0.000109081 26 6 0.000043832 0.000075920 -0.000198697 27 6 -0.000296957 -0.000514345 -0.000478093 28 1 -0.000089953 0.000272525 0.000365348 29 1 0.000280990 0.000058361 0.000365348 30 1 0.000069504 0.000120384 0.000133154 31 6 -0.000435865 0.000563446 -0.000164631 32 1 0.000271178 -0.000412950 0.000417035 33 1 0.000178272 -0.000250310 0.000244017 34 1 0.000130580 -0.000244804 -0.000021122 35 6 0.000705891 -0.000095747 -0.000164631 36 1 -0.000493215 0.000028372 0.000417035 37 1 -0.000277296 -0.000009317 -0.000021122 38 1 -0.000305910 0.000029233 0.000244017 39 1 0.000112492 0.000194842 0.000097129 ------------------------------------------------------------------- Cartesian Forces: Max 0.006553095 RMS 0.001145074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006850173 RMS 0.001245772 Search for a local minimum. Step number 7 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 6 7 DE= -1.21D-03 DEPred=-1.94D-03 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4615D-01 Trust test= 6.27D-01 RLast= 1.82D-01 DXMaxT set to 5.46D-01 ITU= 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.00369 0.01091 0.01135 0.01309 0.01515 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.04519 0.04917 0.05008 0.05179 0.05181 Eigenvalues --- 0.05209 0.05234 0.05239 0.05310 0.05317 Eigenvalues --- 0.05327 0.05467 0.05469 0.05541 0.05546 Eigenvalues --- 0.05560 0.05660 0.05869 0.14250 0.14705 Eigenvalues --- 0.15101 0.15176 0.15366 0.15949 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 0.16000 0.16000 Eigenvalues --- 0.16010 0.16035 0.16263 0.19817 0.21736 Eigenvalues --- 0.22816 0.23255 0.24996 0.25018 0.26396 Eigenvalues --- 0.26735 0.27810 0.28508 0.28517 0.28519 Eigenvalues --- 0.28519 0.28519 0.28584 0.30575 0.31807 Eigenvalues --- 0.34421 0.34676 0.34776 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34835 Eigenvalues --- 0.34867 0.36638 0.38074 0.39033 0.40470 Eigenvalues --- 0.41284 0.41824 0.43183 0.50799 0.69918 Eigenvalues --- 0.80045 RFO step: Lambda=-7.35460057D-04 EMin= 2.36772224D-03 Quartic linear search produced a step of -0.26012. Iteration 1 RMS(Cart)= 0.02625099 RMS(Int)= 0.00055504 Iteration 2 RMS(Cart)= 0.00058826 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000467 ClnCor: largest displacement from symmetrization is 1.18D-07 for atom 29. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91981 -0.00097 0.00037 -0.00251 -0.00213 2.91768 R2 2.92575 0.00068 0.00032 0.00091 0.00123 2.92698 R3 2.92575 0.00068 0.00032 0.00091 0.00123 2.92698 R4 2.93393 -0.00114 0.00006 -0.00073 -0.00067 2.93327 R5 2.06420 0.00008 0.00024 -0.00039 -0.00015 2.06404 R6 2.06420 0.00008 0.00024 -0.00039 -0.00015 2.06404 R7 2.07436 -0.00049 -0.00027 -0.00066 -0.00093 2.07343 R8 2.07044 -0.00031 -0.00031 -0.00044 -0.00075 2.06969 R9 2.07346 -0.00027 -0.00018 -0.00050 -0.00068 2.07278 R10 2.07127 0.00002 -0.00023 0.00003 -0.00020 2.07106 R11 2.07044 -0.00031 -0.00031 -0.00044 -0.00075 2.06969 R12 2.07127 0.00002 -0.00023 0.00003 -0.00020 2.07106 R13 2.07346 -0.00027 -0.00018 -0.00050 -0.00068 2.07278 R14 2.65107 0.00099 0.00150 0.00056 0.00206 2.65313 R15 2.66513 0.00164 -0.00478 0.00834 0.00357 2.66870 R16 2.65005 0.00295 0.00038 0.00411 0.00449 2.65454 R17 2.04739 -0.00024 -0.00078 0.00026 -0.00053 2.04686 R18 2.62584 0.00148 0.00092 0.00152 0.00244 2.62829 R19 2.91250 -0.00122 0.00217 -0.00386 -0.00169 2.91081 R20 2.64948 0.00016 -0.00091 0.00158 0.00066 2.65014 R21 2.05553 0.00032 -0.00032 0.00084 0.00053 2.05605 R22 2.69829 -0.00428 -0.00642 0.00279 -0.00364 2.69465 R23 2.73622 0.00360 -0.00393 0.01749 0.01356 2.74978 R24 2.53091 0.00466 0.00094 0.01048 0.01142 2.54233 R25 1.86922 0.00106 -0.00171 0.00536 0.00365 1.87287 R26 2.32798 0.00323 -0.00185 0.00598 0.00413 2.33210 R27 2.09597 -0.00022 -0.00098 -0.00038 -0.00136 2.09461 R28 2.91164 -0.00016 0.00071 -0.00078 -0.00007 2.91157 R29 2.92447 -0.00047 0.00053 -0.00158 -0.00105 2.92342 R30 2.92447 -0.00047 0.00053 -0.00158 -0.00105 2.92342 R31 2.07197 -0.00022 -0.00019 -0.00042 -0.00061 2.07136 R32 2.07197 -0.00022 -0.00019 -0.00042 -0.00061 2.07136 R33 2.07084 -0.00010 -0.00015 -0.00021 -0.00036 2.07048 R34 2.07047 -0.00002 -0.00024 -0.00001 -0.00025 2.07022 R35 2.07369 -0.00027 -0.00014 -0.00055 -0.00069 2.07300 R36 2.07161 -0.00013 -0.00016 -0.00028 -0.00044 2.07118 R37 2.07047 -0.00002 -0.00024 -0.00001 -0.00025 2.07022 R38 2.07161 -0.00013 -0.00016 -0.00028 -0.00044 2.07118 R39 2.07369 -0.00027 -0.00014 -0.00055 -0.00069 2.07300 A1 1.86844 0.00022 0.00231 -0.00155 0.00078 1.86922 A2 1.86844 0.00022 0.00231 -0.00155 0.00078 1.86922 A3 2.02584 -0.00128 -0.00828 -0.00393 -0.01222 2.01362 A4 1.90120 0.00021 0.00283 0.00587 0.00871 1.90991 A5 1.89846 0.00035 0.00066 0.00090 0.00153 1.89999 A6 1.89846 0.00035 0.00066 0.00090 0.00153 1.89999 A7 1.96339 -0.00065 -0.00164 -0.00226 -0.00390 1.95948 A8 1.96339 -0.00065 -0.00164 -0.00226 -0.00390 1.95948 A9 1.88770 0.00015 0.00155 -0.00012 0.00143 1.88913 A10 1.87836 0.00051 0.00032 0.00117 0.00149 1.87985 A11 1.88401 0.00036 0.00079 0.00190 0.00269 1.88670 A12 1.88401 0.00036 0.00079 0.00190 0.00269 1.88670 A13 1.97099 -0.00081 -0.00059 -0.00399 -0.00459 1.96640 A14 1.91857 0.00013 -0.00047 0.00114 0.00067 1.91924 A15 1.93475 0.00014 -0.00089 0.00075 -0.00014 1.93460 A16 1.87435 0.00031 0.00073 0.00115 0.00187 1.87622 A17 1.88063 0.00024 0.00026 0.00036 0.00062 1.88125 A18 1.88131 0.00002 0.00110 0.00080 0.00189 1.88321 A19 1.97099 -0.00081 -0.00059 -0.00399 -0.00459 1.96640 A20 1.93475 0.00014 -0.00089 0.00075 -0.00014 1.93460 A21 1.91857 0.00013 -0.00047 0.00114 0.00067 1.91924 A22 1.88063 0.00024 0.00026 0.00036 0.00062 1.88125 A23 1.87435 0.00031 0.00073 0.00115 0.00187 1.87622 A24 1.88131 0.00002 0.00110 0.00080 0.00189 1.88321 A25 2.04525 0.00210 0.00497 -0.00243 0.00254 2.04779 A26 2.20514 -0.00146 -0.00423 0.00239 -0.00184 2.20330 A27 2.03279 -0.00064 -0.00074 0.00004 -0.00070 2.03209 A28 2.20087 -0.00193 -0.00143 -0.00373 -0.00515 2.19571 A29 2.03205 0.00103 0.00087 0.00204 0.00290 2.03496 A30 2.05027 0.00090 0.00056 0.00170 0.00225 2.05252 A31 2.02145 0.00106 0.00058 0.00394 0.00452 2.02597 A32 2.15224 -0.00006 0.00048 -0.00135 -0.00088 2.15137 A33 2.10949 -0.00100 -0.00106 -0.00259 -0.00365 2.10585 A34 2.12032 -0.00099 -0.00238 0.00053 -0.00186 2.11847 A35 2.10881 0.00050 -0.00006 -0.00006 -0.00012 2.10869 A36 2.05405 0.00049 0.00244 -0.00047 0.00198 2.05603 A37 2.10959 0.00053 0.00162 -0.00274 -0.00113 2.10846 A38 2.05977 0.00632 0.00534 0.00375 0.00909 2.06886 A39 2.11382 -0.00685 -0.00696 -0.00100 -0.00796 2.10587 A40 2.08135 0.00197 0.00235 0.00197 0.00432 2.08567 A41 2.10753 0.00483 0.00197 0.00677 0.00874 2.11627 A42 2.09430 -0.00680 -0.00432 -0.00874 -0.01306 2.08124 A43 1.89015 -0.00418 -0.00484 -0.01183 -0.01667 1.87348 A44 2.19448 -0.00375 -0.00802 0.00360 -0.00442 2.19006 A45 2.00351 0.00305 0.00306 0.00541 0.00847 2.01198 A46 2.08519 0.00071 0.00496 -0.00901 -0.00405 2.08114 A47 1.96293 -0.00004 -0.00071 -0.00009 -0.00079 1.96214 A48 1.91255 -0.00020 -0.00061 -0.00259 -0.00320 1.90935 A49 1.91255 -0.00020 -0.00061 -0.00259 -0.00320 1.90935 A50 1.88391 0.00024 0.00049 0.00288 0.00337 1.88728 A51 1.88391 0.00024 0.00049 0.00288 0.00337 1.88728 A52 1.90705 -0.00002 0.00102 -0.00035 0.00065 1.90770 A53 1.95675 -0.00036 -0.00121 -0.00168 -0.00289 1.95386 A54 1.95675 -0.00036 -0.00121 -0.00168 -0.00289 1.95386 A55 1.91218 -0.00003 0.00025 0.00057 0.00082 1.91299 A56 1.89038 0.00018 0.00012 -0.00058 -0.00046 1.88992 A57 1.87197 0.00031 0.00112 0.00184 0.00296 1.87492 A58 1.87197 0.00031 0.00112 0.00184 0.00296 1.87492 A59 1.95731 -0.00080 -0.00083 -0.00344 -0.00428 1.95303 A60 1.92864 -0.00018 -0.00036 -0.00042 -0.00078 1.92786 A61 1.93833 -0.00012 -0.00060 -0.00050 -0.00110 1.93723 A62 1.87470 0.00050 0.00076 0.00196 0.00272 1.87742 A63 1.87805 0.00042 0.00052 0.00121 0.00173 1.87978 A64 1.88381 0.00024 0.00063 0.00147 0.00209 1.88590 A65 1.95731 -0.00080 -0.00083 -0.00344 -0.00428 1.95303 A66 1.93833 -0.00012 -0.00060 -0.00050 -0.00110 1.93723 A67 1.92864 -0.00018 -0.00036 -0.00042 -0.00078 1.92786 A68 1.87805 0.00042 0.00052 0.00121 0.00173 1.87978 A69 1.87470 0.00050 0.00076 0.00196 0.00272 1.87742 A70 1.88381 0.00024 0.00063 0.00147 0.00209 1.88590 D1 3.09743 0.00038 0.00383 0.00354 0.00735 3.10478 D2 -1.06093 0.00008 0.00184 0.00172 0.00354 -1.05739 D3 1.01825 0.00023 0.00283 0.00263 0.00545 1.02369 D4 1.06093 -0.00008 -0.00184 -0.00172 -0.00354 1.05739 D5 -3.09743 -0.00038 -0.00383 -0.00354 -0.00735 -3.10478 D6 -1.01825 -0.00023 -0.00283 -0.00263 -0.00545 -1.02369 D7 -1.06241 0.00015 0.00100 0.00091 0.00191 -1.06051 D8 1.06241 -0.00015 -0.00100 -0.00091 -0.00191 1.06051 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.03840 -0.00067 -0.01198 -0.05097 -0.06295 -3.10135 D11 -0.94565 -0.00071 -0.01178 -0.05136 -0.06314 -1.00879 D12 1.13251 -0.00052 -0.01127 -0.04918 -0.06045 1.07206 D13 -1.02367 -0.00020 -0.00654 -0.05065 -0.05719 -1.08086 D14 1.06909 -0.00024 -0.00633 -0.05104 -0.05738 1.01171 D15 -3.13594 -0.00004 -0.00583 -0.04886 -0.05469 3.09256 D16 1.04315 0.00055 -0.00372 -0.04570 -0.04942 0.99374 D17 3.13591 0.00050 -0.00351 -0.04609 -0.04960 3.08630 D18 -1.06912 0.00070 -0.00300 -0.04391 -0.04692 -1.11603 D19 3.03840 0.00067 0.01198 0.05097 0.06295 3.10135 D20 -1.13251 0.00052 0.01127 0.04918 0.06045 -1.07206 D21 0.94565 0.00071 0.01178 0.05136 0.06314 1.00879 D22 1.02367 0.00020 0.00654 0.05065 0.05719 1.08086 D23 3.13594 0.00004 0.00583 0.04886 0.05469 -3.09256 D24 -1.06909 0.00024 0.00633 0.05104 0.05738 -1.01171 D25 -1.04315 -0.00055 0.00372 0.04570 0.04942 -0.99374 D26 1.06912 -0.00070 0.00300 0.04391 0.04692 1.11603 D27 -3.13591 -0.00050 0.00351 0.04609 0.04960 -3.08630 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.03427 -0.00033 -0.00209 -0.00403 -0.00613 -1.04040 D31 2.10732 -0.00033 -0.00209 -0.00403 -0.00613 2.10119 D32 1.03427 0.00033 0.00209 0.00403 0.00613 1.04040 D33 -2.10732 0.00033 0.00209 0.00403 0.00613 -2.10119 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09542 0.00013 -0.00025 0.00181 0.00155 2.09697 D52 -2.09542 -0.00013 0.00025 -0.00181 -0.00155 -2.09697 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 -1.04618 0.00013 -0.00025 0.00181 0.00155 -1.04462 D55 1.04618 -0.00013 0.00025 -0.00181 -0.00155 1.04462 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.06538 0.00015 0.00080 0.00161 0.00241 -1.06297 D71 1.06538 -0.00015 -0.00080 -0.00161 -0.00241 1.06297 D72 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D73 3.10589 0.00026 0.00167 0.00295 0.00462 3.11052 D74 -1.04653 -0.00003 0.00007 -0.00027 -0.00019 -1.04672 D75 1.02968 0.00012 0.00087 0.00134 0.00221 1.03190 D76 1.04653 0.00003 -0.00007 0.00027 0.00019 1.04672 D77 -3.10589 -0.00026 -0.00167 -0.00295 -0.00462 -3.11052 D78 -1.02968 -0.00012 -0.00087 -0.00134 -0.00221 -1.03190 D79 1.06107 -0.00022 -0.00544 -0.04438 -0.04982 1.01125 D80 -3.13104 -0.00023 -0.00527 -0.04447 -0.04974 3.10240 D81 -1.04096 -0.00013 -0.00511 -0.04323 -0.04834 -1.08930 D82 -3.07908 -0.00024 -0.00637 -0.04427 -0.05063 -3.12971 D83 -0.98801 -0.00026 -0.00620 -0.04436 -0.05055 -1.03856 D84 1.10208 -0.00015 -0.00604 -0.04311 -0.04916 1.05292 D85 -1.03464 0.00016 -0.00495 -0.03942 -0.04437 -1.07901 D86 1.05644 0.00015 -0.00478 -0.03951 -0.04429 1.01215 D87 -3.13667 0.00026 -0.00462 -0.03827 -0.04289 3.10363 D88 -1.06107 0.00022 0.00544 0.04438 0.04982 -1.01125 D89 1.04096 0.00013 0.00511 0.04323 0.04834 1.08930 D90 3.13104 0.00023 0.00527 0.04447 0.04974 -3.10240 D91 3.07908 0.00024 0.00637 0.04427 0.05063 3.12971 D92 -1.10208 0.00015 0.00604 0.04311 0.04916 -1.05292 D93 0.98801 0.00026 0.00620 0.04436 0.05055 1.03856 D94 1.03464 -0.00016 0.00495 0.03942 0.04437 1.07901 D95 3.13667 -0.00026 0.00462 0.03827 0.04289 -3.10363 D96 -1.05644 -0.00015 0.00478 0.03951 0.04429 -1.01215 Item Value Threshold Converged? Maximum Force 0.006850 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.099678 0.001800 NO RMS Displacement 0.026250 0.001200 NO Predicted change in Energy=-3.357459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003524 0.006103 0.042809 2 6 0 -0.127177 -0.220276 1.564490 3 1 0 0.844901 -0.300593 2.056032 4 1 0 -0.682771 0.581410 2.056032 5 1 0 -0.669769 -1.160074 1.726516 6 6 0 -1.432390 0.047710 -0.536404 7 1 0 -1.445053 0.165400 -1.625220 8 1 0 -1.959029 -0.884786 -0.299299 9 1 0 -2.003704 0.876697 -0.103379 10 6 0 0.757514 -1.216631 -0.536404 11 1 0 0.865767 -1.168753 -1.625220 12 1 0 1.761094 -1.296910 -0.103379 13 1 0 0.213268 -2.138961 -0.299299 14 6 0 0.750953 1.300688 -0.375257 15 6 0 0.893369 1.547360 -1.750037 16 6 0 1.534508 2.657846 -2.323623 17 6 0 2.068624 3.582961 -1.432953 18 6 0 1.965688 3.404672 -0.045752 19 6 0 1.306344 2.262654 0.496818 20 8 0 1.225742 2.123047 1.832466 21 1 0 1.677648 2.905771 2.239121 22 6 0 2.546910 4.411378 0.829518 23 8 0 2.530791 4.383458 2.063193 24 1 0 3.037407 5.260942 0.313528 25 1 0 2.581869 4.471928 -1.793641 26 6 0 1.657171 2.870305 -3.844297 27 6 0 1.000935 1.733671 -4.651322 28 1 0 1.466316 0.762987 -4.444775 29 1 0 -0.072392 1.651360 -4.444775 30 1 0 1.114652 1.930634 -5.723108 31 6 0 0.967071 4.198643 -4.234814 32 1 0 1.396878 5.054295 -3.702574 33 1 0 1.078753 4.387205 -5.309685 34 1 0 -0.104116 4.167044 -4.004991 35 6 0 3.152596 2.936830 -4.234814 36 1 0 3.678709 3.736879 -3.702574 37 1 0 3.660824 1.993355 -4.004991 38 1 0 3.260055 3.127830 -5.309685 39 1 0 0.468351 0.811208 -2.421348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543970 0.000000 3 H 2.203417 1.092245 0.000000 4 H 2.203417 1.092245 1.764004 0.000000 5 H 2.155959 1.097214 1.772432 1.772432 0.000000 6 C 1.548893 2.487801 3.468155 2.750907 2.676030 7 H 2.214965 3.472722 4.360351 3.782295 3.686744 8 H 2.182277 2.696473 3.708219 3.053874 2.417002 9 H 2.192776 2.739798 3.763458 2.548551 3.045707 10 C 1.548893 2.487801 2.750907 3.468155 2.676030 11 H 2.214965 3.472722 3.782295 4.360351 3.686744 12 H 2.192776 2.739798 2.548551 3.763458 3.045707 13 H 2.182277 2.696473 3.053874 3.708219 2.417002 14 C 1.552217 2.616690 2.912747 2.912747 3.534296 15 C 2.526182 3.892576 4.231246 4.231246 4.675470 16 C 3.869839 5.114901 5.330037 5.330037 5.986566 17 C 4.385935 5.317031 5.362136 5.362136 6.322770 18 C 3.925328 4.484776 4.404844 4.404844 5.560888 19 C 2.644898 3.059387 3.035509 3.035509 4.139112 20 O 3.029545 2.719075 2.463545 2.463545 3.792503 21 H 4.004316 3.672150 3.317794 3.317794 4.722735 22 C 5.147249 5.398440 5.157891 5.157891 6.495592 23 O 5.443369 5.339276 4.978213 4.978213 6.409968 24 H 6.073802 6.451609 6.226883 6.226883 7.547790 25 H 5.473938 6.374383 6.372911 6.372911 7.394870 26 C 5.103704 6.480013 6.747463 6.747463 7.258964 27 C 5.100410 6.612629 7.010790 7.010790 7.200127 28 H 4.780276 6.294227 6.616483 6.849236 6.807778 29 H 4.780276 6.294227 6.849236 6.616483 6.807778 30 H 6.179339 7.699198 8.097294 8.097294 8.260359 31 C 6.066620 7.372663 7.735167 7.441849 8.181232 32 H 6.438445 7.608273 7.882959 7.582427 8.506728 33 H 6.999954 8.362860 8.734067 8.475897 9.128951 34 H 5.806005 7.090009 7.589230 7.065948 7.845274 35 C 6.066620 7.372663 7.441849 7.735167 8.181232 36 H 6.438445 7.608273 7.582427 7.882959 8.506728 37 H 5.806005 7.090009 7.065948 7.589230 7.845274 38 H 6.999954 8.362860 8.475897 8.734067 9.128951 39 H 2.633691 4.159990 4.628696 4.628696 4.731389 6 7 8 9 10 6 C 0.000000 7 H 1.095232 0.000000 8 H 1.096866 1.767803 0.000000 9 H 1.095960 1.770321 1.772907 0.000000 10 C 2.528683 2.819012 2.746988 3.491970 0.000000 11 H 2.819012 2.668305 3.133397 3.838454 1.095232 12 H 3.491970 3.838454 3.748005 4.347214 1.095960 13 H 2.746988 3.133397 2.508352 3.748005 1.096866 14 C 2.522481 2.770149 3.482250 2.800325 2.522481 15 C 3.021757 2.719120 4.019471 3.399163 3.021757 16 C 4.336986 3.946877 5.371492 4.541027 4.336986 17 C 5.055581 4.905366 6.121104 5.067099 5.055581 18 C 4.801757 4.961931 5.819548 4.706385 4.801757 19 C 3.670721 4.058535 4.604654 3.638342 3.670721 20 O 4.121194 4.787601 4.871781 3.966133 4.121194 21 H 5.054145 5.673978 5.834150 4.812151 5.054145 22 C 6.061532 6.323752 7.044648 5.837154 6.061532 23 O 6.423661 6.870498 7.313975 6.128054 6.423661 24 H 6.919484 7.058027 7.944174 6.693894 6.919484 25 H 6.104803 5.898360 7.179637 6.067137 6.104803 26 C 5.334284 4.675960 6.304333 5.600978 5.334284 27 C 5.069131 4.195191 5.878589 5.517794 5.069131 28 H 4.918280 4.096714 5.624331 5.558928 4.438091 29 H 4.438091 3.470182 5.213099 4.814332 4.918280 30 H 6.077395 5.144009 6.840454 6.512779 6.077395 31 C 6.055238 5.375442 7.063398 6.076973 6.561048 32 H 6.564700 6.024389 7.623455 6.478464 7.053931 33 H 6.922518 6.145609 7.882002 6.995057 7.368201 34 H 5.546559 4.845057 6.534052 5.445860 6.462001 35 C 6.561048 5.969019 7.498115 6.921007 6.055238 36 H 7.053931 6.582082 8.045256 7.309218 6.564700 37 H 6.462001 5.922391 7.321106 6.968241 5.546559 38 H 7.368201 6.670030 8.273081 7.738241 6.922518 39 H 2.783660 2.170715 3.643028 3.389444 2.783660 11 12 13 14 15 11 H 0.000000 12 H 1.770321 0.000000 13 H 1.767803 1.772907 0.000000 14 C 2.770149 2.800325 3.482250 0.000000 15 C 2.719120 3.399163 4.019471 1.403976 0.000000 16 C 3.946877 4.541027 5.371492 2.500393 1.404720 17 C 4.905366 5.067099 6.121104 2.839674 2.371800 18 C 4.961931 4.706385 5.819548 2.451715 2.739354 19 C 4.058535 3.638342 4.604654 1.412216 2.393857 20 O 4.787601 3.966133 4.871781 2.403277 3.643654 21 H 5.673978 4.812151 5.834150 3.204688 4.286462 22 C 6.323752 5.837154 7.044648 3.788580 4.194150 23 O 6.870498 6.128054 7.313975 4.314781 5.026462 24 H 7.058027 6.693894 7.944174 4.624490 4.758770 25 H 5.898360 6.067137 7.179637 3.926936 3.377281 26 C 4.675960 5.600978 6.304333 3.913970 2.592200 27 C 4.195191 5.517794 5.878589 4.305194 2.909250 28 H 3.470182 4.814332 5.213099 4.166754 2.864458 29 H 4.096714 5.558928 5.624331 4.166754 2.864458 30 H 5.144009 6.512779 6.840454 5.397094 3.997645 31 C 5.969019 6.921007 7.498115 4.831256 3.634398 32 H 6.582082 7.309218 8.045256 5.057452 4.045307 33 H 6.670030 7.738241 8.273081 5.829461 4.557431 34 H 5.922391 6.968241 7.321106 4.703414 3.597574 35 C 5.375442 6.076973 7.063398 4.831256 3.634398 36 H 6.024389 6.478464 7.623455 5.057452 4.045307 37 H 4.845057 5.445860 6.534052 4.703414 3.597574 38 H 6.145609 6.995057 7.882002 5.829461 4.557431 39 H 2.170715 3.389444 3.643028 2.122721 1.083153 16 17 18 19 20 16 C 0.000000 17 C 1.390831 0.000000 18 C 2.435644 1.402394 0.000000 19 C 2.857118 2.459329 1.425946 0.000000 20 O 4.201717 3.674882 2.391189 1.345341 0.000000 21 H 4.571716 3.754408 2.356377 1.893960 0.991082 22 C 3.747283 2.456381 1.455120 2.503339 2.826278 23 O 4.818140 3.616273 2.392699 2.906993 2.620275 24 H 3.998672 2.608517 2.173339 3.466973 3.928827 25 H 2.160726 1.088016 2.138651 3.428419 4.528242 26 C 1.540336 2.547892 3.848334 4.397454 5.741965 27 C 2.560660 3.862347 4.993422 5.184249 6.499358 28 H 2.845070 4.169664 5.155509 5.166617 6.427394 29 H 2.845070 4.169664 5.155509 5.166617 6.427394 30 H 3.501659 4.695282 5.927008 6.231731 7.558840 31 C 2.519661 3.072932 4.379026 5.123622 6.417702 32 H 2.768287 2.786978 4.051808 5.043446 6.265634 33 H 3.480655 4.081139 5.427800 6.187163 7.493886 34 H 2.791015 3.417211 4.532204 5.087473 6.326322 35 C 2.519661 3.072932 4.379026 5.123622 6.417702 36 H 2.768287 2.786978 4.051808 5.043446 6.265634 37 H 2.791015 3.417211 4.532204 5.087473 6.326322 38 H 3.480655 4.081139 5.427800 6.187163 7.493886 39 H 2.134553 3.349689 3.822504 3.365208 4.515473 21 22 23 24 25 21 H 0.000000 22 C 2.238181 0.000000 23 O 1.715332 1.234096 0.000000 24 H 3.332219 1.108418 2.021872 0.000000 25 H 4.419687 2.624091 3.858187 2.295697 0.000000 26 C 6.083556 5.001109 6.160461 4.990762 2.761422 27 C 7.022105 6.292833 7.378789 6.421728 4.261893 28 H 7.022154 6.503584 7.522935 6.733601 4.693528 29 H 7.022154 6.503584 7.522935 6.733601 4.693528 30 H 8.041452 7.151389 8.285426 7.157438 4.904244 31 C 6.639900 5.309294 6.491862 5.109030 2.939656 32 H 6.324455 4.719722 5.914377 4.343169 2.321073 33 H 7.716073 6.312359 7.514503 6.018327 3.824800 34 H 6.614712 5.519068 6.619095 5.451182 3.492497 35 C 6.639900 5.309294 6.491862 5.109030 2.939656 36 H 6.324455 4.719722 5.914377 4.343169 2.321073 37 H 6.614712 5.519068 6.619095 5.451182 3.492497 38 H 7.716073 6.312359 7.514503 6.018327 3.824800 39 H 5.250673 5.277288 6.093089 5.820630 4.273388 26 27 28 29 30 26 C 0.000000 27 C 1.540737 0.000000 28 H 2.199497 1.096115 0.000000 29 H 2.199497 1.096115 1.776746 0.000000 30 H 2.169617 1.095652 1.766693 1.766693 0.000000 31 C 1.547005 2.500143 3.478083 2.759206 2.716738 32 H 2.204008 3.476123 4.355572 3.780156 3.730880 33 H 2.186988 2.735094 3.746095 3.091610 2.491374 34 H 2.193055 2.749580 3.774556 2.554033 3.072272 35 C 1.547005 2.500143 2.759206 3.478083 2.716738 36 H 2.204008 3.476123 3.780156 4.355572 3.730880 37 H 2.193055 2.749580 2.554033 3.774556 3.072272 38 H 2.186988 2.735094 3.091610 3.746095 2.491374 39 H 2.770913 2.471309 2.256660 2.256660 3.545764 31 32 33 34 35 31 C 0.000000 32 H 1.095515 0.000000 33 H 1.096984 1.768903 0.000000 34 H 1.096020 1.769648 1.774789 0.000000 35 C 2.523627 2.801693 2.749502 3.488900 0.000000 36 H 2.801693 2.634831 3.124980 3.819197 1.095515 37 H 3.488900 3.819197 3.754975 4.347379 1.096020 38 H 2.749502 3.124980 2.518750 3.754975 1.096984 39 H 3.874545 4.528520 4.637115 3.754635 3.874545 36 37 38 39 36 H 0.000000 37 H 1.769648 0.000000 38 H 1.768903 1.774789 0.000000 39 H 4.528520 3.754635 4.637115 0.000000 Stoichiometry C15H22O2 Framework group CS[SG(C11H6O2),X(C4H16)] Deg. of freedom 65 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578602 -2.554051 0.000000 2 6 0 -0.466609 -3.690439 0.000000 3 1 0 -1.110192 -3.660891 0.882002 4 1 0 -1.110192 -3.660891 -0.882002 5 1 0 0.067907 -4.648652 0.000000 6 6 0 1.453729 -2.740229 -1.264342 7 1 0 2.257470 -1.999514 -1.334153 8 1 0 1.920062 -3.732975 -1.254176 9 1 0 0.846840 -2.662442 -2.173607 10 6 0 1.453729 -2.740229 1.264342 11 1 0 2.257470 -1.999514 1.334153 12 1 0 0.846840 -2.662442 2.173607 13 1 0 1.920062 -3.732975 1.254176 14 6 0 -0.003400 -1.115075 0.000000 15 6 0 0.911183 -0.049857 0.000000 16 6 0 0.582161 1.315786 0.000000 17 6 0 -0.775526 1.617611 0.000000 18 6 0 -1.748172 0.607329 0.000000 19 6 0 -1.372353 -0.768201 0.000000 20 8 0 -2.331460 -1.711628 0.000000 21 1 0 -3.205479 -1.244365 0.000000 22 6 0 -3.151208 0.993157 0.000000 23 8 0 -4.108342 0.214128 0.000000 24 1 0 -3.341816 2.085064 0.000000 25 1 0 -1.116891 2.650688 0.000000 26 6 0 1.636392 2.438831 0.000000 27 6 0 3.077025 1.892528 0.000000 28 1 0 3.284802 1.285001 0.888373 29 1 0 3.284802 1.285001 -0.888373 30 1 0 3.786755 2.727235 0.000000 31 6 0 1.453729 3.315009 -1.261813 32 1 0 0.448445 3.746826 -1.317416 33 1 0 2.170966 4.145032 -1.259375 34 1 0 1.615597 2.728885 -2.173689 35 6 0 1.453729 3.315009 1.261813 36 1 0 0.448445 3.746826 1.317416 37 1 0 1.615597 2.728885 2.173689 38 1 0 2.170966 4.145032 1.259375 39 1 0 1.961912 -0.312894 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5426097 0.3769808 0.2468263 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 299 basis functions, 564 primitive gaussians, 299 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1258.8792667927 Hartrees. NAtoms= 39 NActive= 39 NUniq= 29 SFac= 1.81D+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= 299 RedAO= T EigKep= 4.59D-04 NBF= 201 98 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 201 98 Initial guess from the checkpoint file: "/scratch/webmo-13362/313499/Gau-2669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000132 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -735.305906133 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422299 0.000731443 0.000069921 2 6 -0.000180957 -0.000313427 0.000042769 3 1 -0.000006958 0.000024153 -0.000092903 4 1 0.000024396 0.000006051 -0.000092903 5 1 0.000007362 0.000012751 -0.000005780 6 6 -0.000210890 -0.000325897 -0.000163354 7 1 0.000067208 -0.000113246 0.000032864 8 1 -0.000016328 0.000143573 0.000218065 9 1 0.000170559 0.000168592 -0.000152385 10 6 -0.000176790 -0.000345584 -0.000163354 11 1 -0.000131678 0.000001580 0.000032864 12 1 0.000060725 0.000232005 -0.000152385 13 1 0.000132502 0.000057647 0.000218065 14 6 -0.000280086 -0.000485124 -0.000391657 15 6 -0.000314875 -0.000545380 0.000465650 16 6 0.000331603 0.000574354 0.000087372 17 6 -0.000227643 -0.000394289 0.000034258 18 6 0.000255024 0.000441714 -0.000031441 19 6 -0.000019892 -0.000034454 0.000340061 20 8 -0.000110809 -0.000191927 -0.000220191 21 1 0.000418940 0.000725625 0.000658724 22 6 0.000037412 0.000064799 -0.001369142 23 8 -0.000349525 -0.000605394 0.000284892 24 1 -0.000060494 -0.000104779 0.000398193 25 1 0.000042318 0.000073298 0.000053054 26 6 -0.000092748 -0.000160644 0.000255851 27 6 0.000101081 0.000175078 -0.000160954 28 1 0.000009861 0.000075757 0.000041303 29 1 0.000060677 0.000046418 0.000041303 30 1 0.000002586 0.000004480 -0.000044967 31 6 0.000044745 0.000235110 -0.000212301 32 1 0.000048430 -0.000121099 -0.000118010 33 1 -0.000174222 -0.000131816 -0.000001280 34 1 0.000041921 0.000036107 0.000193081 35 6 0.000181239 0.000156305 -0.000212301 36 1 -0.000129090 -0.000018608 -0.000118010 37 1 0.000010309 0.000054358 0.000193081 38 1 -0.000027045 -0.000216789 -0.000001280 39 1 0.000038832 0.000067260 0.000043223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369142 RMS 0.000264345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001298293 RMS 0.000230616 Search for a local minimum. Step number 8 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 DE= -3.22D-04 DEPred=-3.36D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 9.1851D-01 9.4840D-01 Trust test= 9.60D-01 RLast= 3.16D-01 DXMaxT set to 9.19D-01 ITU= 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00296 Eigenvalues --- 0.00369 0.01092 0.01137 0.01308 0.01516 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.04629 0.04923 0.04954 0.05180 0.05218 Eigenvalues --- 0.05252 0.05261 0.05271 0.05291 0.05348 Eigenvalues --- 0.05350 0.05479 0.05480 0.05538 0.05543 Eigenvalues --- 0.05560 0.05664 0.05774 0.14256 0.14714 Eigenvalues --- 0.15072 0.15182 0.15385 0.15891 0.15975 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 --- 0.16006 0.16035 0.16077 0.19900 0.21694 Eigenvalues --- 0.22664 0.23299 0.24992 0.25006 0.26245 Eigenvalues --- 0.26848 0.27750 0.28501 0.28512 0.28517 Eigenvalues --- 0.28519 0.28519 0.28594 0.31016 0.32140 Eigenvalues --- 0.34456 0.34743 0.34774 0.34805 0.34811 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 0.34828 Eigenvalues --- 0.34978 0.37609 0.38058 0.39305 0.40765 Eigenvalues --- 0.41106 0.41800 0.44385 0.50529 0.66589 Eigenvalues --- 0.80039 RFO step: Lambda=-1.57410536D-04 EMin= 2.36696535D-03 Quartic linear search produced a step of -0.18778. Iteration 1 RMS(Cart)= 0.01824072 RMS(Int)= 0.00034369 Iteration 2 RMS(Cart)= 0.00035569 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000095 ClnCor: largest displacement from symmetrization is 4.69D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91768 -0.00011 0.00040 -0.00112 -0.00072 2.91696 R2 2.92698 0.00002 -0.00023 0.00045 0.00022 2.92720 R3 2.92698 0.00002 -0.00023 0.00045 0.00022 2.92720 R4 2.93327 -0.00034 0.00013 -0.00198 -0.00185 2.93141 R5 2.06404 -0.00005 0.00003 -0.00013 -0.00010 2.06394 R6 2.06404 -0.00005 0.00003 -0.00013 -0.00010 2.06394 R7 2.07343 -0.00001 0.00017 -0.00027 -0.00009 2.07334 R8 2.06969 -0.00004 0.00014 -0.00021 -0.00007 2.06962 R9 2.07278 -0.00007 0.00013 -0.00027 -0.00015 2.07263 R10 2.07106 -0.00002 0.00004 0.00000 0.00004 2.07110 R11 2.06969 -0.00004 0.00014 -0.00021 -0.00007 2.06962 R12 2.07106 -0.00002 0.00004 0.00000 0.00004 2.07110 R13 2.07278 -0.00007 0.00013 -0.00027 -0.00015 2.07263 R14 2.65313 -0.00022 -0.00039 -0.00033 -0.00072 2.65241 R15 2.66870 0.00039 -0.00067 0.00284 0.00217 2.67087 R16 2.65454 0.00072 -0.00084 0.00278 0.00194 2.65648 R17 2.04686 -0.00009 0.00010 -0.00010 0.00000 2.04687 R18 2.62829 -0.00033 -0.00046 0.00004 -0.00042 2.62787 R19 2.91081 0.00014 0.00032 -0.00112 -0.00080 2.91001 R20 2.65014 -0.00035 -0.00012 -0.00008 -0.00021 2.64993 R21 2.05605 0.00006 -0.00010 0.00043 0.00033 2.05638 R22 2.69465 -0.00023 0.00068 0.00015 0.00084 2.69548 R23 2.74978 -0.00101 -0.00255 0.00298 0.00044 2.75022 R24 2.54233 0.00037 -0.00214 0.00355 0.00140 2.54373 R25 1.87287 0.00103 -0.00069 0.00339 0.00270 1.87557 R26 2.33210 0.00031 -0.00077 0.00228 0.00150 2.33361 R27 2.09461 -0.00030 0.00026 -0.00061 -0.00036 2.09425 R28 2.91157 -0.00026 0.00001 -0.00094 -0.00092 2.91065 R29 2.92342 0.00008 0.00020 -0.00035 -0.00015 2.92327 R30 2.92342 0.00008 0.00020 -0.00035 -0.00015 2.92327 R31 2.07136 -0.00006 0.00012 -0.00023 -0.00012 2.07124 R32 2.07136 -0.00006 0.00012 -0.00023 -0.00012 2.07124 R33 2.07048 0.00005 0.00007 0.00006 0.00012 2.07060 R34 2.07022 -0.00013 0.00005 -0.00022 -0.00017 2.07005 R35 2.07300 -0.00004 0.00013 -0.00024 -0.00011 2.07288 R36 2.07118 0.00000 0.00008 -0.00007 0.00001 2.07119 R37 2.07022 -0.00013 0.00005 -0.00022 -0.00017 2.07005 R38 2.07118 0.00000 0.00008 -0.00007 0.00001 2.07119 R39 2.07300 -0.00004 0.00013 -0.00024 -0.00011 2.07288 A1 1.86922 -0.00001 -0.00015 -0.00090 -0.00104 1.86818 A2 1.86922 -0.00001 -0.00015 -0.00090 -0.00104 1.86818 A3 2.01362 -0.00002 0.00229 -0.00165 0.00064 2.01426 A4 1.90991 -0.00009 -0.00164 0.00072 -0.00092 1.90899 A5 1.89999 0.00007 -0.00029 0.00139 0.00111 1.90109 A6 1.89999 0.00007 -0.00029 0.00139 0.00111 1.90109 A7 1.95948 -0.00010 0.00073 -0.00112 -0.00038 1.95910 A8 1.95948 -0.00010 0.00073 -0.00112 -0.00038 1.95910 A9 1.88913 0.00002 -0.00027 0.00021 -0.00006 1.88907 A10 1.87985 0.00009 -0.00028 0.00046 0.00019 1.88003 A11 1.88670 0.00005 -0.00050 0.00085 0.00035 1.88705 A12 1.88670 0.00005 -0.00050 0.00085 0.00035 1.88705 A13 1.96640 -0.00007 0.00086 -0.00154 -0.00067 1.96573 A14 1.91924 0.00001 -0.00013 0.00072 0.00060 1.91984 A15 1.93460 -0.00013 0.00003 -0.00033 -0.00030 1.93430 A16 1.87622 0.00009 -0.00035 0.00098 0.00063 1.87686 A17 1.88125 0.00004 -0.00012 -0.00022 -0.00034 1.88091 A18 1.88321 0.00007 -0.00036 0.00048 0.00012 1.88333 A19 1.96640 -0.00007 0.00086 -0.00154 -0.00067 1.96573 A20 1.93460 -0.00013 0.00003 -0.00033 -0.00030 1.93430 A21 1.91924 0.00001 -0.00013 0.00072 0.00060 1.91984 A22 1.88125 0.00004 -0.00012 -0.00022 -0.00034 1.88091 A23 1.87622 0.00009 -0.00035 0.00098 0.00063 1.87686 A24 1.88321 0.00007 -0.00036 0.00048 0.00012 1.88333 A25 2.04779 0.00025 -0.00048 0.00139 0.00091 2.04870 A26 2.20330 -0.00007 0.00035 -0.00117 -0.00082 2.20248 A27 2.03209 -0.00019 0.00013 -0.00022 -0.00009 2.03200 A28 2.19571 0.00004 0.00097 -0.00118 -0.00022 2.19549 A29 2.03496 0.00000 -0.00055 0.00066 0.00011 2.03507 A30 2.05252 -0.00004 -0.00042 0.00053 0.00010 2.05262 A31 2.02597 -0.00001 -0.00085 0.00119 0.00034 2.02631 A32 2.15137 -0.00021 0.00016 -0.00091 -0.00074 2.15062 A33 2.10585 0.00022 0.00068 -0.00028 0.00040 2.10625 A34 2.11847 -0.00015 0.00035 -0.00032 0.00003 2.11850 A35 2.10869 0.00016 0.00002 0.00079 0.00081 2.10949 A36 2.05603 -0.00001 -0.00037 -0.00047 -0.00084 2.05519 A37 2.10846 0.00044 0.00021 0.00005 0.00027 2.10873 A38 2.06886 0.00082 -0.00171 0.00442 0.00271 2.07157 A39 2.10587 -0.00125 0.00149 -0.00447 -0.00298 2.10289 A40 2.08567 -0.00012 -0.00081 0.00048 -0.00034 2.08533 A41 2.11627 0.00064 -0.00164 0.00369 0.00205 2.11832 A42 2.08124 -0.00052 0.00245 -0.00417 -0.00172 2.07953 A43 1.87348 0.00049 0.00313 -0.00385 -0.00072 1.87276 A44 2.19006 -0.00130 0.00083 -0.00294 -0.00211 2.18795 A45 2.01198 0.00097 -0.00159 0.00530 0.00371 2.01569 A46 2.08114 0.00033 0.00076 -0.00236 -0.00160 2.07954 A47 1.96214 -0.00005 0.00015 0.00012 0.00027 1.96241 A48 1.90935 0.00008 0.00060 0.00005 0.00065 1.91000 A49 1.90935 0.00008 0.00060 0.00005 0.00065 1.91000 A50 1.88728 -0.00005 -0.00063 0.00007 -0.00056 1.88672 A51 1.88728 -0.00005 -0.00063 0.00007 -0.00056 1.88672 A52 1.90770 -0.00002 -0.00012 -0.00039 -0.00051 1.90719 A53 1.95386 -0.00008 0.00054 -0.00075 -0.00021 1.95365 A54 1.95386 -0.00008 0.00054 -0.00075 -0.00021 1.95365 A55 1.91299 0.00003 -0.00015 0.00035 0.00020 1.91319 A56 1.88992 0.00007 0.00009 -0.00001 0.00008 1.89000 A57 1.87492 0.00004 -0.00056 0.00064 0.00009 1.87501 A58 1.87492 0.00004 -0.00056 0.00064 0.00009 1.87501 A59 1.95303 -0.00006 0.00080 -0.00133 -0.00053 1.95250 A60 1.92786 0.00001 0.00015 0.00012 0.00027 1.92813 A61 1.93723 -0.00005 0.00021 -0.00037 -0.00017 1.93707 A62 1.87742 0.00006 -0.00051 0.00105 0.00054 1.87796 A63 1.87978 0.00002 -0.00032 0.00011 -0.00022 1.87956 A64 1.88590 0.00003 -0.00039 0.00053 0.00014 1.88604 A65 1.95303 -0.00006 0.00080 -0.00133 -0.00053 1.95250 A66 1.93723 -0.00005 0.00021 -0.00037 -0.00017 1.93707 A67 1.92786 0.00001 0.00015 0.00012 0.00027 1.92813 A68 1.87978 0.00002 -0.00032 0.00011 -0.00022 1.87956 A69 1.87742 0.00006 -0.00051 0.00105 0.00054 1.87796 A70 1.88590 0.00003 -0.00039 0.00053 0.00014 1.88604 D1 3.10478 -0.00005 -0.00138 0.00048 -0.00090 3.10388 D2 -1.05739 -0.00007 -0.00066 -0.00055 -0.00122 -1.05861 D3 1.02369 -0.00006 -0.00102 -0.00004 -0.00106 1.02263 D4 1.05739 0.00007 0.00066 0.00055 0.00122 1.05861 D5 -3.10478 0.00005 0.00138 -0.00048 0.00090 -3.10388 D6 -1.02369 0.00006 0.00102 0.00004 0.00106 -1.02263 D7 -1.06051 0.00001 -0.00036 0.00051 0.00016 -1.06035 D8 1.06051 -0.00001 0.00036 -0.00051 -0.00016 1.06035 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.10135 0.00011 0.01182 0.03157 0.04339 -3.05796 D11 -1.00879 0.00018 0.01186 0.03231 0.04416 -0.96462 D12 1.07206 0.00019 0.01135 0.03316 0.04451 1.11657 D13 -1.08086 0.00004 0.01074 0.03040 0.04114 -1.03972 D14 1.01171 0.00011 0.01077 0.03113 0.04191 1.05362 D15 3.09256 0.00012 0.01027 0.03198 0.04225 3.13481 D16 0.99374 0.00010 0.00928 0.03331 0.04259 1.03633 D17 3.08630 0.00017 0.00931 0.03405 0.04336 3.12966 D18 -1.11603 0.00019 0.00881 0.03490 0.04370 -1.07233 D19 3.10135 -0.00011 -0.01182 -0.03157 -0.04339 3.05796 D20 -1.07206 -0.00019 -0.01135 -0.03316 -0.04451 -1.11657 D21 1.00879 -0.00018 -0.01186 -0.03231 -0.04416 0.96462 D22 1.08086 -0.00004 -0.01074 -0.03040 -0.04114 1.03972 D23 -3.09256 -0.00012 -0.01027 -0.03198 -0.04225 -3.13481 D24 -1.01171 -0.00011 -0.01077 -0.03113 -0.04191 -1.05362 D25 -0.99374 -0.00010 -0.00928 -0.03331 -0.04259 -1.03633 D26 1.11603 -0.00019 -0.00881 -0.03490 -0.04370 1.07233 D27 -3.08630 -0.00017 -0.00931 -0.03405 -0.04336 -3.12966 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.04040 0.00002 0.00115 -0.00124 -0.00009 -1.04049 D31 2.10119 0.00002 0.00115 -0.00124 -0.00009 2.10110 D32 1.04040 -0.00002 -0.00115 0.00124 0.00009 1.04049 D33 -2.10119 -0.00002 -0.00115 0.00124 0.00009 -2.10110 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09697 -0.00003 -0.00029 0.00021 -0.00008 2.09689 D52 -2.09697 0.00003 0.00029 -0.00021 0.00008 -2.09689 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 -1.04462 -0.00003 -0.00029 0.00021 -0.00008 -1.04471 D55 1.04462 0.00003 0.00029 -0.00021 0.00008 1.04471 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.06297 0.00001 -0.00045 0.00056 0.00010 -1.06287 D71 1.06297 -0.00001 0.00045 -0.00056 -0.00010 1.06287 D72 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D73 3.11052 -0.00002 -0.00087 0.00036 -0.00050 3.11001 D74 -1.04672 -0.00005 0.00004 -0.00075 -0.00071 -1.04744 D75 1.03190 -0.00004 -0.00042 -0.00019 -0.00061 1.03129 D76 1.04672 0.00005 -0.00004 0.00075 0.00071 1.04744 D77 -3.11052 0.00002 0.00087 -0.00036 0.00050 -3.11001 D78 -1.03190 0.00004 0.00042 0.00019 0.00061 -1.03129 D79 1.01125 0.00013 0.00936 0.02388 0.03324 1.04449 D80 3.10240 0.00018 0.00934 0.02441 0.03375 3.13615 D81 -1.08930 0.00018 0.00908 0.02491 0.03399 -1.05531 D82 -3.12971 0.00009 0.00951 0.02411 0.03362 -3.09610 D83 -1.03856 0.00014 0.00949 0.02464 0.03413 -1.00443 D84 1.05292 0.00015 0.00923 0.02514 0.03437 1.08729 D85 -1.07901 0.00000 0.00833 0.02402 0.03235 -1.04665 D86 1.01215 0.00005 0.00832 0.02455 0.03286 1.04501 D87 3.10363 0.00006 0.00805 0.02505 0.03311 3.13673 D88 -1.01125 -0.00013 -0.00936 -0.02388 -0.03324 -1.04449 D89 1.08930 -0.00018 -0.00908 -0.02491 -0.03399 1.05531 D90 -3.10240 -0.00018 -0.00934 -0.02441 -0.03375 -3.13615 D91 3.12971 -0.00009 -0.00951 -0.02411 -0.03362 3.09610 D92 -1.05292 -0.00015 -0.00923 -0.02514 -0.03437 -1.08729 D93 1.03856 -0.00014 -0.00949 -0.02464 -0.03413 1.00443 D94 1.07901 0.00000 -0.00833 -0.02402 -0.03235 1.04665 D95 -3.10363 -0.00006 -0.00805 -0.02505 -0.03311 -3.13673 D96 -1.01215 -0.00005 -0.00832 -0.02455 -0.03286 -1.04501 Item Value Threshold Converged? Maximum Force 0.001298 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.085027 0.001800 NO RMS Displacement 0.018240 0.001200 NO Predicted change in Energy=-1.003796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003156 0.005466 0.040385 2 6 0 -0.128173 -0.222001 1.561462 3 1 0 0.843836 -0.302472 2.052997 4 1 0 -0.683866 0.579547 2.052997 5 1 0 -0.670817 -1.161888 1.722469 6 6 0 -1.433171 0.045726 -0.538212 7 1 0 -1.445383 0.120405 -1.630789 8 1 0 -1.974027 -0.867989 -0.263361 9 1 0 -1.990557 0.900455 -0.138300 10 6 0 0.756185 -1.218300 -0.538212 11 1 0 0.826965 -1.191536 -1.630789 12 1 0 1.775096 -1.273646 -0.138300 13 1 0 0.235313 -2.143552 -0.263361 14 6 0 0.750161 1.299316 -0.377075 15 6 0 0.893321 1.547277 -1.751156 16 6 0 1.535317 2.659248 -2.323421 17 6 0 2.068896 3.583434 -1.431809 18 6 0 1.965288 3.403979 -0.044919 19 6 0 1.305545 2.261271 0.496877 20 8 0 1.225568 2.122746 1.833422 21 1 0 1.678475 2.907204 2.239105 22 6 0 2.544982 4.408038 0.834778 23 8 0 2.525272 4.373899 2.069040 24 1 0 3.037291 5.260742 0.326154 25 1 0 2.582551 4.473110 -1.790683 26 6 0 1.658412 2.872453 -3.843527 27 6 0 1.002740 1.736797 -4.651452 28 1 0 1.468080 0.766095 -4.445226 29 1 0 -0.070582 1.654442 -4.445226 30 1 0 1.116830 1.934407 -5.723147 31 6 0 0.968604 4.200714 -4.234517 32 1 0 1.420457 5.059961 -3.727098 33 1 0 1.051126 4.372425 -5.314770 34 1 0 -0.095784 4.181849 -3.973756 35 6 0 3.153623 2.939193 -4.234517 36 1 0 3.671826 3.760133 -3.727098 37 1 0 3.669480 2.007973 -3.973756 38 1 0 3.261068 3.096515 -5.314770 39 1 0 0.468722 0.811851 -2.423532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543588 0.000000 3 H 2.202765 1.092191 0.000000 4 H 2.202765 1.092191 1.764038 0.000000 5 H 2.155542 1.097166 1.772573 1.772573 0.000000 6 C 1.549010 2.486630 3.467040 2.749689 2.673985 7 H 2.214565 3.470267 4.357709 3.789591 3.672678 8 H 2.182760 2.674782 3.691297 3.020826 2.393377 9 H 2.192676 2.759996 3.779233 2.571421 3.075295 10 C 1.549010 2.486630 2.749689 3.467040 2.673985 11 H 2.214565 3.470267 3.789591 4.357709 3.672678 12 H 2.192676 2.759996 2.571421 3.779233 3.075295 13 H 2.182760 2.674782 3.020826 3.691297 2.393377 14 C 1.551237 2.616066 2.912001 2.912001 3.533382 15 C 2.525707 3.891945 4.230320 4.230320 4.674631 16 C 3.870098 5.114794 5.329444 5.329444 5.986429 17 C 4.385942 5.316777 5.361428 5.361428 6.322466 18 C 3.925191 4.484503 4.404167 4.404167 5.560562 19 C 2.644477 3.058681 3.034381 3.034381 4.138370 20 O 3.031856 2.721106 2.464877 2.464877 3.794392 21 H 4.007636 3.676289 3.321638 3.321638 4.726901 22 C 5.145345 5.395469 5.154305 5.154305 6.492568 23 O 5.436884 5.331107 4.969500 4.969500 6.401565 24 H 6.074995 6.450320 6.224355 6.224355 7.546519 25 H 5.474114 6.374086 6.372063 6.372063 7.394582 26 C 5.103358 6.479309 6.746309 6.746309 7.258204 27 C 5.100001 6.611820 7.009530 7.009530 7.199308 28 H 4.779672 6.293223 6.615015 6.847816 6.806795 29 H 4.779672 6.293223 6.847816 6.615015 6.806795 30 H 6.178947 7.698419 8.096084 8.096084 8.259535 31 C 6.066876 7.372700 7.734797 7.441529 8.181130 32 H 6.461470 7.633234 7.905548 7.609980 8.531273 33 H 6.989010 8.353567 8.728209 8.466411 9.116822 34 H 5.793556 7.073443 7.570586 7.045862 7.831550 35 C 6.066876 7.372700 7.441529 7.734797 8.181130 36 H 6.461470 7.633234 7.609980 7.905548 8.531273 37 H 5.793556 7.073443 7.045862 7.570586 7.831550 38 H 6.989010 8.353567 8.466411 8.728209 9.116822 39 H 2.633989 4.159965 4.628362 4.628362 4.731122 6 7 8 9 10 6 C 0.000000 7 H 1.095194 0.000000 8 H 1.096788 1.768120 0.000000 9 H 1.095980 1.770089 1.772938 0.000000 10 C 2.528051 2.798706 2.766283 3.491940 0.000000 11 H 2.798706 2.623882 3.133704 3.813448 1.095194 12 H 3.491940 3.813448 3.773078 4.348202 1.095980 13 H 2.766283 3.133704 2.551126 3.773078 1.096788 14 C 2.522774 2.789631 3.483008 2.779863 2.522774 15 C 3.022987 2.742259 4.033451 3.366963 3.022987 16 C 4.339285 3.976183 5.385234 4.505541 4.339285 17 C 5.057506 4.937845 6.125820 5.034948 5.057506 18 C 4.803199 4.992946 5.815121 4.682421 4.803199 19 C 3.671596 4.083855 4.596284 3.622094 3.671596 20 O 4.124022 4.810832 4.855761 3.965495 4.124022 21 H 5.058052 5.700949 5.818522 4.810498 5.058052 22 C 6.061400 6.354984 7.033052 5.815594 6.061400 23 O 6.418731 6.895436 7.291171 6.109818 6.418731 24 H 6.923045 7.095566 7.938652 6.671363 6.923045 25 H 6.107081 5.932610 7.184877 6.033867 6.107081 26 C 5.336045 4.701438 6.324802 5.561696 5.336045 27 C 5.070713 4.210752 5.907741 5.479766 5.070713 28 H 4.919446 4.101980 5.657414 5.525381 4.439524 29 H 4.439524 3.487750 5.241542 4.775397 4.919446 30 H 6.078912 5.157803 6.871396 6.474213 6.078912 31 C 6.057650 5.408850 7.079613 6.035507 6.563041 32 H 6.592021 6.083319 7.659021 6.466528 7.072963 33 H 6.907067 6.154994 7.882274 6.935579 7.359260 34 H 5.540675 4.879164 6.541842 5.391515 6.456812 35 C 6.563041 5.989643 7.520473 6.884623 6.057650 36 H 7.072963 6.620269 8.080387 7.288334 6.592021 37 H 6.456812 5.934158 7.340801 6.926279 5.540675 38 H 7.359260 6.676798 8.284941 7.694030 6.907067 39 H 2.785422 2.184110 3.668137 3.358302 2.785422 11 12 13 14 15 11 H 0.000000 12 H 1.770089 0.000000 13 H 1.768120 1.772938 0.000000 14 C 2.789631 2.779863 3.483008 0.000000 15 C 2.742259 3.366963 4.033451 1.403595 0.000000 16 C 3.976183 4.505541 5.385234 2.500829 1.405747 17 C 4.937845 5.034948 6.125820 2.840549 2.372740 18 C 4.992946 4.682421 5.815121 2.452848 2.740019 19 C 4.083855 3.622094 4.596284 1.413365 2.394446 20 O 4.810832 3.965495 4.855761 2.406314 3.645649 21 H 5.700949 4.810498 5.818522 3.208032 4.288130 22 C 6.354984 5.815594 7.033052 3.788683 4.195116 23 O 6.895436 6.109818 7.291171 4.311329 5.024635 24 H 7.095566 6.671363 7.938652 4.628001 4.764625 25 H 5.932610 6.033867 7.184877 3.927965 3.378692 26 C 4.701438 5.561696 6.324802 3.913562 2.592194 27 C 4.210752 5.479766 5.907741 4.304124 2.908540 28 H 3.487750 4.775397 5.241542 4.165284 2.863321 29 H 4.101980 5.525381 5.657414 4.165284 2.863321 30 H 5.157803 6.474213 6.871396 5.396135 3.997066 31 C 5.989643 6.884623 7.520473 4.831737 3.635035 32 H 6.620269 7.288334 8.080387 5.080788 4.064624 33 H 6.676798 7.694030 8.284941 5.823694 4.550353 34 H 5.934158 6.926279 7.340801 4.686228 3.585980 35 C 5.408850 6.035507 7.079613 4.831737 3.635035 36 H 6.083319 6.466528 7.659021 5.080788 4.064624 37 H 4.879164 5.391515 6.541842 4.686228 3.585980 38 H 6.154994 6.935579 7.882274 5.823694 4.550353 39 H 2.184110 3.358302 3.668137 2.122455 1.083154 16 17 18 19 20 16 C 0.000000 17 C 1.390611 0.000000 18 C 2.435379 1.402284 0.000000 19 C 2.857492 2.459806 1.426388 0.000000 20 O 4.202752 3.675125 2.391006 1.346083 0.000000 21 H 4.571501 3.753042 2.354955 1.895169 0.992510 22 C 3.748588 2.458464 1.455351 2.501797 2.821471 23 O 4.818066 3.617880 2.392311 2.902176 2.610063 24 H 4.005490 2.615642 2.175881 3.467696 3.924438 25 H 2.161158 1.088189 2.138164 3.428688 4.527665 26 C 1.539912 2.547622 3.847871 4.397404 5.742575 27 C 2.560133 3.861718 4.992609 5.183826 6.500170 28 H 2.844399 4.168820 5.154450 5.165883 6.428121 29 H 2.844399 4.168820 5.154450 5.165883 6.428121 30 H 3.501237 4.694817 5.926364 6.231464 7.559698 31 C 2.519835 3.073573 4.379600 5.124554 6.419024 32 H 2.783330 2.805167 4.074010 5.068317 6.291629 33 H 3.481032 4.090936 5.435523 6.188452 7.495875 34 H 2.775322 3.391967 4.504316 5.063487 6.301524 35 C 2.519835 3.073573 4.379600 5.124554 6.419024 36 H 2.783330 2.805167 4.074010 5.068317 6.291629 37 H 2.775322 3.391967 4.504316 5.063487 6.301524 38 H 3.481032 4.090936 5.435523 6.188452 7.495875 39 H 2.135538 3.350484 3.823170 3.365988 4.518066 21 22 23 24 25 21 H 0.000000 22 C 2.230576 0.000000 23 O 1.702110 1.234891 0.000000 24 H 3.323388 1.108229 2.021462 0.000000 25 H 4.416855 2.626536 3.861422 2.303942 0.000000 26 C 6.082765 5.003056 6.161512 4.999147 2.762301 27 C 7.021841 6.293867 7.378172 6.429164 4.262302 28 H 7.022030 6.503992 7.521275 6.740204 4.693678 29 H 7.022030 6.503992 7.521275 6.740204 4.693678 30 H 8.041097 7.152961 8.285711 7.165662 4.904858 31 C 6.639644 5.312787 6.495232 5.118871 2.941318 32 H 6.347954 4.743446 5.940246 4.368445 2.333359 33 H 7.720199 6.328493 7.529526 6.045989 3.843773 34 H 6.585770 5.490611 6.589553 5.428572 3.467582 35 C 6.639644 5.312787 6.495232 5.118871 2.941318 36 H 6.347954 4.743446 5.940246 4.368445 2.333359 37 H 6.585770 5.490611 6.589553 5.428572 3.467582 38 H 7.720199 6.328493 7.529526 6.045989 3.843773 39 H 5.253017 5.278257 6.091041 5.826744 4.274762 26 27 28 29 30 26 C 0.000000 27 C 1.540248 0.000000 28 H 2.198867 1.096053 0.000000 29 H 2.198867 1.096053 1.776694 0.000000 30 H 2.169381 1.095717 1.766751 1.766751 0.000000 31 C 1.546927 2.499178 3.477137 2.758226 2.715536 32 H 2.203490 3.474528 4.353764 3.786353 3.720953 33 H 2.187068 2.718248 3.733039 3.066231 2.472857 34 H 2.192870 2.764834 3.786203 2.571129 3.095448 35 C 1.546927 2.499178 2.758226 3.477137 2.715536 36 H 2.203490 3.474528 3.786353 4.353764 3.720953 37 H 2.192870 2.764834 2.571129 3.786203 3.095448 38 H 2.187068 2.718248 3.066231 3.733039 2.472857 39 H 2.770890 2.470694 2.255672 2.255672 3.545086 31 32 33 34 35 31 C 0.000000 32 H 1.095423 0.000000 33 H 1.096923 1.769128 0.000000 34 H 1.096027 1.769438 1.774836 0.000000 35 C 2.523042 2.785497 2.764343 3.488673 0.000000 36 H 2.785497 2.599657 3.124688 3.799154 1.095423 37 H 3.488673 3.799154 3.774219 4.347752 1.096027 38 H 2.764343 3.124688 2.551821 3.774219 1.096923 39 H 3.874783 4.544395 4.623434 3.752166 3.874783 36 37 38 39 36 H 0.000000 37 H 1.769438 0.000000 38 H 1.769128 1.774836 0.000000 39 H 4.544395 3.752166 4.623434 0.000000 Stoichiometry C15H22O2 Framework group CS[SG(C11H6O2),X(C4H16)] Deg. of freedom 65 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578844 -2.552897 0.000000 2 6 0 -0.465969 -3.689131 0.000000 3 1 0 -1.109421 -3.659232 0.882019 4 1 0 -1.109421 -3.659232 -0.882019 5 1 0 0.068702 -4.647202 0.000000 6 6 0 1.454181 -2.741191 -1.264026 7 1 0 2.284045 -2.028112 -1.311941 8 1 0 1.884283 -3.750063 -1.275563 9 1 0 0.855732 -2.619567 -2.174101 10 6 0 1.454181 -2.741191 1.264026 11 1 0 2.284045 -2.028112 1.311941 12 1 0 0.855732 -2.619567 2.174101 13 1 0 1.884283 -3.750063 1.275563 14 6 0 -0.002047 -1.114529 0.000000 15 6 0 0.911869 -0.049242 0.000000 16 6 0 0.581772 1.317200 0.000000 17 6 0 -0.775781 1.618611 0.000000 18 6 0 -1.748112 0.608179 0.000000 19 6 0 -1.372220 -0.767789 0.000000 20 8 0 -2.333504 -1.710058 0.000000 21 1 0 -3.207626 -1.239964 0.000000 22 6 0 -3.152503 0.989931 0.000000 23 8 0 -4.106301 0.205568 0.000000 24 1 0 -3.350344 2.080358 0.000000 25 1 0 -1.118313 2.651485 0.000000 26 6 0 1.635864 2.439795 0.000000 27 6 0 3.076115 1.893861 0.000000 28 1 0 3.283714 1.286346 0.888347 29 1 0 3.283714 1.286346 -0.888347 30 1 0 3.785939 2.728573 0.000000 31 6 0 1.454181 3.316459 -1.261521 32 1 0 0.460258 3.775371 -1.299828 33 1 0 2.194103 4.126119 -1.275911 34 1 0 1.582299 2.722768 -2.173876 35 6 0 1.454181 3.316459 1.261521 36 1 0 0.460258 3.775371 1.299828 37 1 0 1.582299 2.722768 2.173876 38 1 0 2.194103 4.126119 1.275911 39 1 0 1.962732 -0.311748 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5429116 0.3768064 0.2468023 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 299 basis functions, 564 primitive gaussians, 299 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1258.8651179818 Hartrees. NAtoms= 39 NActive= 39 NUniq= 29 SFac= 1.81D+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= 299 RedAO= T EigKep= 4.60D-04 NBF= 201 98 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 201 98 Initial guess from the checkpoint file: "/scratch/webmo-13362/313499/Gau-2669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -735.305986886 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037718 -0.000065330 0.000042082 2 6 0.000026284 0.000045526 0.000310079 3 1 0.000021139 0.000051266 0.000022441 4 1 0.000033828 0.000043940 0.000022441 5 1 0.000051910 0.000089910 0.000027198 6 6 -0.000109500 0.000089209 -0.000093989 7 1 0.000066650 0.000027277 -0.000122066 8 1 0.000094840 0.000016512 -0.000043054 9 1 0.000052030 -0.000025730 0.000046733 10 6 0.000132007 -0.000050226 -0.000093989 11 1 -0.000009703 0.000071359 -0.000122066 12 1 -0.000048298 0.000032194 0.000046733 13 1 -0.000033120 0.000090390 -0.000043054 14 6 -0.000005893 -0.000010208 0.000109701 15 6 -0.000095452 -0.000165328 0.000226365 16 6 0.000161551 0.000279814 0.000304924 17 6 -0.000040181 -0.000069596 -0.000105689 18 6 0.000179071 0.000310160 0.000597724 19 6 -0.000009749 -0.000016885 0.000824247 20 8 -0.000180738 -0.000313047 -0.001148712 21 1 0.000086555 0.000149917 0.000389075 22 6 -0.000104296 -0.000180645 -0.000879897 23 8 -0.000067317 -0.000116596 -0.000353554 24 1 -0.000134532 -0.000233017 0.000171546 25 1 -0.000025068 -0.000043419 -0.000056906 26 6 0.000021150 0.000036633 -0.000085983 27 6 -0.000064915 -0.000112437 -0.000130697 28 1 -0.000013279 -0.000010291 0.000032576 29 1 -0.000002273 -0.000016646 0.000032576 30 1 -0.000001333 -0.000002309 0.000064333 31 6 -0.000157601 0.000172529 -0.000046776 32 1 0.000043016 -0.000040065 0.000031723 33 1 0.000019901 -0.000013462 0.000016737 34 1 0.000003554 -0.000031506 -0.000037178 35 6 0.000228215 -0.000050223 -0.000046776 36 1 -0.000056205 0.000017220 0.000031723 37 1 -0.000029062 -0.000012675 -0.000037178 38 1 -0.000021609 0.000010503 0.000016737 39 1 0.000026142 0.000045279 0.000079869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148712 RMS 0.000198807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129909 RMS 0.000158408 Search for a local minimum. Step number 9 out of a maximum of 215 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 2 4 5 6 7 8 9 DE= -8.08D-05 DEPred=-1.00D-04 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.5447D+00 6.9453D-01 Trust test= 8.04D-01 RLast= 2.32D-01 DXMaxT set to 9.19D-01 ITU= 1 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00238 0.00350 Eigenvalues --- 0.00369 0.01092 0.01137 0.01308 0.01516 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.04622 0.04919 0.05030 0.05206 0.05215 Eigenvalues --- 0.05253 0.05274 0.05276 0.05344 0.05354 Eigenvalues --- 0.05430 0.05477 0.05483 0.05536 0.05537 Eigenvalues --- 0.05560 0.05666 0.05836 0.14397 0.14704 Eigenvalues --- 0.14842 0.15179 0.15380 0.15494 0.15928 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 0.16004 Eigenvalues --- 0.16027 0.16036 0.16046 0.19921 0.21337 Eigenvalues --- 0.22649 0.23314 0.24979 0.25087 0.25779 Eigenvalues --- 0.26964 0.27631 0.28505 0.28511 0.28519 Eigenvalues --- 0.28519 0.28560 0.28606 0.31207 0.33567 Eigenvalues --- 0.34334 0.34769 0.34774 0.34790 0.34811 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 0.34819 0.34845 Eigenvalues --- 0.36151 0.37812 0.38114 0.38989 0.40128 Eigenvalues --- 0.41624 0.41909 0.45463 0.52237 0.67052 Eigenvalues --- 0.79075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-8.74250353D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84496 0.15504 Iteration 1 RMS(Cart)= 0.00289931 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 4.80D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91696 0.00031 0.00011 0.00063 0.00075 2.91770 R2 2.92720 0.00000 -0.00003 0.00008 0.00005 2.92725 R3 2.92720 0.00000 -0.00003 0.00008 0.00005 2.92725 R4 2.93141 -0.00044 0.00029 -0.00170 -0.00142 2.93000 R5 2.06394 0.00002 0.00002 0.00002 0.00004 2.06398 R6 2.06394 0.00002 0.00002 0.00002 0.00004 2.06398 R7 2.07334 -0.00009 0.00001 -0.00025 -0.00023 2.07311 R8 2.06962 0.00013 0.00001 0.00026 0.00027 2.06989 R9 2.07263 -0.00007 0.00002 -0.00020 -0.00018 2.07245 R10 2.07110 -0.00003 -0.00001 -0.00006 -0.00007 2.07103 R11 2.06962 0.00013 0.00001 0.00026 0.00027 2.06989 R12 2.07110 -0.00003 -0.00001 -0.00006 -0.00007 2.07103 R13 2.07263 -0.00007 0.00002 -0.00020 -0.00018 2.07245 R14 2.65241 -0.00026 0.00011 -0.00063 -0.00052 2.65189 R15 2.67087 -0.00036 -0.00034 -0.00015 -0.00048 2.67039 R16 2.65648 0.00001 -0.00030 0.00056 0.00026 2.65674 R17 2.04687 -0.00009 0.00000 -0.00022 -0.00022 2.04665 R18 2.62787 -0.00045 0.00006 -0.00088 -0.00081 2.62706 R19 2.91001 0.00012 0.00012 0.00009 0.00022 2.91023 R20 2.64993 -0.00007 0.00003 -0.00017 -0.00013 2.64980 R21 2.05638 -0.00003 -0.00005 0.00002 -0.00003 2.05635 R22 2.69548 0.00009 -0.00013 0.00022 0.00009 2.69557 R23 2.75022 -0.00113 -0.00007 -0.00254 -0.00261 2.74761 R24 2.54373 -0.00073 -0.00022 -0.00128 -0.00150 2.54223 R25 1.87557 0.00031 -0.00042 0.00121 0.00079 1.87636 R26 2.33361 -0.00034 -0.00023 0.00006 -0.00018 2.33343 R27 2.09425 -0.00033 0.00006 -0.00082 -0.00077 2.09348 R28 2.91065 0.00012 0.00014 0.00012 0.00026 2.91091 R29 2.92327 0.00013 0.00002 0.00030 0.00032 2.92359 R30 2.92327 0.00013 0.00002 0.00030 0.00032 2.92359 R31 2.07124 0.00001 0.00002 -0.00003 -0.00001 2.07123 R32 2.07124 0.00001 0.00002 -0.00003 -0.00001 2.07123 R33 2.07060 -0.00006 -0.00002 -0.00012 -0.00014 2.07047 R34 2.07005 0.00001 0.00003 -0.00002 0.00001 2.07006 R35 2.07288 -0.00002 0.00002 -0.00008 -0.00007 2.07282 R36 2.07119 -0.00001 0.00000 -0.00003 -0.00004 2.07115 R37 2.07005 0.00001 0.00003 -0.00002 0.00001 2.07006 R38 2.07119 -0.00001 0.00000 -0.00003 -0.00004 2.07115 R39 2.07288 -0.00002 0.00002 -0.00008 -0.00007 2.07282 A1 1.86818 0.00016 0.00016 0.00170 0.00186 1.87004 A2 1.86818 0.00016 0.00016 0.00170 0.00186 1.87004 A3 2.01426 -0.00011 -0.00010 -0.00064 -0.00074 2.01352 A4 1.90899 -0.00011 0.00014 -0.00057 -0.00043 1.90856 A5 1.90109 -0.00005 -0.00017 -0.00107 -0.00124 1.89985 A6 1.90109 -0.00005 -0.00017 -0.00107 -0.00124 1.89985 A7 1.95910 -0.00001 0.00006 -0.00033 -0.00027 1.95883 A8 1.95910 -0.00001 0.00006 -0.00033 -0.00027 1.95883 A9 1.88907 0.00006 0.00001 0.00047 0.00048 1.88955 A10 1.88003 -0.00002 -0.00003 -0.00032 -0.00035 1.87968 A11 1.88705 -0.00001 -0.00005 0.00027 0.00022 1.88726 A12 1.88705 -0.00001 -0.00005 0.00027 0.00022 1.88726 A13 1.96573 -0.00008 0.00010 -0.00079 -0.00068 1.96505 A14 1.91984 -0.00004 -0.00009 -0.00002 -0.00011 1.91973 A15 1.93430 -0.00005 0.00005 -0.00019 -0.00014 1.93416 A16 1.87686 0.00005 -0.00010 0.00028 0.00018 1.87704 A17 1.88091 0.00007 0.00005 0.00027 0.00033 1.88124 A18 1.88333 0.00006 -0.00002 0.00050 0.00049 1.88382 A19 1.96573 -0.00008 0.00010 -0.00079 -0.00068 1.96505 A20 1.93430 -0.00005 0.00005 -0.00019 -0.00014 1.93416 A21 1.91984 -0.00004 -0.00009 -0.00002 -0.00011 1.91973 A22 1.88091 0.00007 0.00005 0.00027 0.00033 1.88124 A23 1.87686 0.00005 -0.00010 0.00028 0.00018 1.87704 A24 1.88333 0.00006 -0.00002 0.00050 0.00049 1.88382 A25 2.04870 -0.00020 -0.00014 -0.00037 -0.00052 2.04819 A26 2.20248 0.00004 0.00013 -0.00009 0.00003 2.20251 A27 2.03200 0.00017 0.00001 0.00047 0.00048 2.03248 A28 2.19549 0.00004 0.00003 -0.00012 -0.00008 2.19541 A29 2.03507 -0.00005 -0.00002 -0.00011 -0.00013 2.03494 A30 2.05262 0.00001 -0.00002 0.00022 0.00021 2.05283 A31 2.02631 -0.00007 -0.00005 -0.00005 -0.00010 2.02621 A32 2.15062 0.00010 0.00012 0.00018 0.00029 2.15091 A33 2.10625 -0.00003 -0.00006 -0.00012 -0.00019 2.10606 A34 2.11850 -0.00001 -0.00001 -0.00003 -0.00003 2.11847 A35 2.10949 -0.00006 -0.00013 -0.00014 -0.00027 2.10923 A36 2.05519 0.00007 0.00013 0.00017 0.00030 2.05549 A37 2.10873 0.00014 -0.00004 0.00044 0.00040 2.10913 A38 2.07157 -0.00047 -0.00042 -0.00055 -0.00097 2.07059 A39 2.10289 0.00033 0.00046 0.00011 0.00057 2.10346 A40 2.08533 -0.00027 0.00005 -0.00071 -0.00066 2.08467 A41 2.11832 -0.00051 -0.00032 -0.00083 -0.00114 2.11718 A42 2.07953 0.00078 0.00027 0.00154 0.00180 2.08133 A43 1.87276 0.00054 0.00011 0.00159 0.00170 1.87447 A44 2.18795 -0.00026 0.00033 -0.00141 -0.00108 2.18687 A45 2.01569 0.00017 -0.00058 0.00167 0.00110 2.01679 A46 2.07954 0.00010 0.00025 -0.00027 -0.00002 2.07952 A47 1.96241 -0.00002 -0.00004 -0.00008 -0.00012 1.96229 A48 1.91000 -0.00001 -0.00010 -0.00021 -0.00031 1.90970 A49 1.91000 -0.00001 -0.00010 -0.00021 -0.00031 1.90970 A50 1.88672 0.00002 0.00009 0.00028 0.00036 1.88708 A51 1.88672 0.00002 0.00009 0.00028 0.00036 1.88708 A52 1.90719 -0.00001 0.00008 -0.00006 0.00002 1.90721 A53 1.95365 -0.00001 0.00003 -0.00023 -0.00019 1.95346 A54 1.95365 -0.00001 0.00003 -0.00023 -0.00019 1.95346 A55 1.91319 -0.00002 -0.00003 0.00008 0.00004 1.91324 A56 1.89000 0.00000 -0.00001 -0.00017 -0.00018 1.88981 A57 1.87501 0.00002 -0.00001 0.00030 0.00028 1.87529 A58 1.87501 0.00002 -0.00001 0.00030 0.00028 1.87529 A59 1.95250 -0.00009 0.00008 -0.00072 -0.00064 1.95186 A60 1.92813 -0.00001 -0.00004 -0.00002 -0.00006 1.92807 A61 1.93707 0.00001 0.00003 0.00002 0.00005 1.93711 A62 1.87796 0.00004 -0.00008 0.00029 0.00020 1.87816 A63 1.87956 0.00005 0.00003 0.00030 0.00033 1.87989 A64 1.88604 0.00001 -0.00002 0.00018 0.00015 1.88620 A65 1.95250 -0.00009 0.00008 -0.00072 -0.00064 1.95186 A66 1.93707 0.00001 0.00003 0.00002 0.00005 1.93711 A67 1.92813 -0.00001 -0.00004 -0.00002 -0.00006 1.92807 A68 1.87956 0.00005 0.00003 0.00030 0.00033 1.87989 A69 1.87796 0.00004 -0.00008 0.00029 0.00020 1.87816 A70 1.88604 0.00001 -0.00002 0.00018 0.00015 1.88620 D1 3.10388 0.00005 0.00014 0.00097 0.00111 3.10499 D2 -1.05861 0.00000 0.00019 0.00007 0.00026 -1.05834 D3 1.02263 0.00002 0.00016 0.00052 0.00069 1.02332 D4 1.05861 0.00000 -0.00019 -0.00007 -0.00026 1.05834 D5 -3.10388 -0.00005 -0.00014 -0.00097 -0.00111 -3.10499 D6 -1.02263 -0.00002 -0.00016 -0.00052 -0.00069 -1.02332 D7 -1.06035 0.00003 -0.00002 0.00045 0.00042 -1.05993 D8 1.06035 -0.00003 0.00002 -0.00045 -0.00042 1.05993 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.05796 -0.00012 -0.00673 -0.00032 -0.00705 -3.06501 D11 -0.96462 -0.00014 -0.00685 -0.00049 -0.00734 -0.97196 D12 1.11657 -0.00012 -0.00690 0.00000 -0.00690 1.10967 D13 -1.03972 0.00011 -0.00638 0.00230 -0.00408 -1.04380 D14 1.05362 0.00009 -0.00650 0.00213 -0.00437 1.04925 D15 3.13481 0.00011 -0.00655 0.00262 -0.00393 3.13088 D16 1.03633 -0.00005 -0.00660 0.00004 -0.00656 1.02976 D17 3.12966 -0.00007 -0.00672 -0.00013 -0.00686 3.12281 D18 -1.07233 -0.00005 -0.00678 0.00036 -0.00641 -1.07874 D19 3.05796 0.00012 0.00673 0.00032 0.00705 3.06501 D20 -1.11657 0.00012 0.00690 0.00000 0.00690 -1.10967 D21 0.96462 0.00014 0.00685 0.00049 0.00734 0.97196 D22 1.03972 -0.00011 0.00638 -0.00230 0.00408 1.04380 D23 -3.13481 -0.00011 0.00655 -0.00262 0.00393 -3.13088 D24 -1.05362 -0.00009 0.00650 -0.00213 0.00437 -1.04925 D25 -1.03633 0.00005 0.00660 -0.00004 0.00656 -1.02976 D26 1.07233 0.00005 0.00678 -0.00036 0.00641 1.07874 D27 -3.12966 0.00007 0.00672 0.00013 0.00686 -3.12281 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.04049 0.00010 0.00001 0.00097 0.00098 -1.03951 D31 2.10110 0.00010 0.00001 0.00097 0.00098 2.10209 D32 1.04049 -0.00010 -0.00001 -0.00097 -0.00098 1.03951 D33 -2.10110 -0.00010 -0.00001 -0.00097 -0.00098 -2.10209 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09689 0.00001 0.00001 0.00016 0.00017 2.09706 D52 -2.09689 -0.00001 -0.00001 -0.00016 -0.00017 -2.09706 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 -1.04471 0.00001 0.00001 0.00016 0.00017 -1.04453 D55 1.04471 -0.00001 -0.00001 -0.00016 -0.00017 1.04453 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D68 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.06287 0.00001 -0.00002 0.00028 0.00026 -1.06261 D71 1.06287 -0.00001 0.00002 -0.00028 -0.00026 1.06261 D72 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D73 3.11001 0.00002 0.00008 0.00039 0.00047 3.11048 D74 -1.04744 0.00000 0.00011 -0.00016 -0.00005 -1.04748 D75 1.03129 0.00001 0.00009 0.00012 0.00021 1.03150 D76 1.04744 0.00000 -0.00011 0.00016 0.00005 1.04748 D77 -3.11001 -0.00002 -0.00008 -0.00039 -0.00047 -3.11048 D78 -1.03129 -0.00001 -0.00009 -0.00012 -0.00021 -1.03150 D79 1.04449 -0.00001 -0.00515 0.00230 -0.00285 1.04163 D80 3.13615 -0.00003 -0.00523 0.00217 -0.00306 3.13309 D81 -1.05531 -0.00002 -0.00527 0.00240 -0.00287 -1.05818 D82 -3.09610 -0.00002 -0.00521 0.00225 -0.00296 -3.09905 D83 -1.00443 -0.00004 -0.00529 0.00213 -0.00316 -1.00759 D84 1.08729 -0.00003 -0.00533 0.00235 -0.00298 1.08431 D85 -1.04665 0.00001 -0.00502 0.00271 -0.00231 -1.04896 D86 1.04501 0.00000 -0.00510 0.00258 -0.00251 1.04250 D87 3.13673 0.00001 -0.00513 0.00281 -0.00232 3.13441 D88 -1.04449 0.00001 0.00515 -0.00230 0.00285 -1.04163 D89 1.05531 0.00002 0.00527 -0.00240 0.00287 1.05818 D90 -3.13615 0.00003 0.00523 -0.00217 0.00306 -3.13309 D91 3.09610 0.00002 0.00521 -0.00225 0.00296 3.09905 D92 -1.08729 0.00003 0.00533 -0.00235 0.00298 -1.08431 D93 1.00443 0.00004 0.00529 -0.00213 0.00316 1.00759 D94 1.04665 -0.00001 0.00502 -0.00271 0.00231 1.04896 D95 -3.13673 -0.00001 0.00513 -0.00281 0.00232 -3.13441 D96 -1.04501 0.00000 0.00510 -0.00258 0.00251 -1.04250 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.015375 0.001800 NO RMS Displacement 0.002900 0.001200 NO Predicted change in Energy=-9.327138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003436 0.005951 0.041059 2 6 0 -0.127383 -0.220634 1.562712 3 1 0 0.844954 -0.300341 2.053764 4 1 0 -0.682580 0.581581 2.053764 5 1 0 -0.669870 -1.160248 1.724998 6 6 0 -1.432076 0.047280 -0.539554 7 1 0 -1.441959 0.128541 -1.631829 8 1 0 -1.971569 -0.869079 -0.271287 9 1 0 -1.991343 0.898742 -0.135420 10 6 0 0.756984 -1.216574 -0.539554 11 1 0 0.832300 -1.184502 -1.631829 12 1 0 1.774005 -1.275183 -0.135420 13 1 0 0.233140 -2.141969 -0.271287 14 6 0 0.750084 1.299184 -0.376163 15 6 0 0.892879 1.546512 -1.750114 16 6 0 1.534821 2.658388 -2.322960 17 6 0 2.068371 3.582523 -1.431948 18 6 0 1.964956 3.403403 -0.045073 19 6 0 1.305373 2.260972 0.497621 20 8 0 1.224685 2.121216 1.833197 21 1 0 1.677205 2.905004 2.241620 22 6 0 2.544645 4.407455 0.832350 23 8 0 2.525038 4.373494 2.066525 24 1 0 3.036737 5.259783 0.323769 25 1 0 2.581914 4.472007 -1.791406 26 6 0 1.657836 2.871455 -3.843209 27 6 0 1.002009 1.735531 -4.650898 28 1 0 1.467334 0.764928 -4.444196 29 1 0 -0.071220 1.653212 -4.444196 30 1 0 1.115942 1.932868 -5.722586 31 6 0 0.968032 4.200021 -4.233847 32 1 0 1.418704 5.058373 -3.723859 33 1 0 1.053057 4.373390 -5.313605 34 1 0 -0.096911 4.180190 -3.975516 35 6 0 3.153308 2.938351 -4.233847 36 1 0 3.671328 3.757820 -3.723859 37 1 0 3.668606 2.006167 -3.975516 38 1 0 3.260938 3.098669 -5.313605 39 1 0 0.468118 0.810804 -2.421893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543983 0.000000 3 H 2.202941 1.092211 0.000000 4 H 2.202941 1.092211 1.763844 0.000000 5 H 2.156156 1.097042 1.772629 1.772629 0.000000 6 C 1.549036 2.488678 3.468573 2.751821 2.677177 7 H 2.214215 3.472049 4.358613 3.790184 3.677688 8 H 2.182632 2.680495 3.696231 3.028492 2.400907 9 H 2.192570 2.758804 3.778215 2.570210 3.073579 10 C 1.549036 2.488678 2.751821 3.468573 2.677177 11 H 2.214215 3.472049 3.790184 4.358613 3.677688 12 H 2.192570 2.758804 2.570210 3.778215 3.073579 13 H 2.182632 2.680495 3.028492 3.696231 2.400907 14 C 1.550487 2.615154 2.910675 2.910675 3.532698 15 C 2.524428 3.890829 4.228788 4.228788 4.673878 16 C 3.868999 5.113721 5.327824 5.327824 5.985700 17 C 4.384698 5.315387 5.359438 5.359438 6.321246 18 C 3.923985 4.482912 4.401959 4.401959 5.558990 19 C 2.643598 3.057054 3.032144 3.032144 4.136760 20 O 3.029448 2.717630 2.461054 2.461054 3.790653 21 H 4.006056 3.672475 3.316952 3.316952 4.722492 22 C 5.143650 5.393735 5.152102 5.152102 6.490705 23 O 5.434743 5.328713 4.966647 4.966647 6.398935 24 H 6.073187 6.448381 6.221879 6.221879 7.544480 25 H 5.472855 6.372698 6.370061 6.370061 7.393341 26 C 5.102518 6.478580 6.745025 6.745025 7.257945 27 C 5.099319 6.611434 7.008704 7.008704 7.199497 28 H 4.778761 6.292646 6.614049 6.846841 6.806827 29 H 4.778761 6.292646 6.846841 6.614049 6.806827 30 H 6.178210 7.697986 8.095201 8.095201 8.259721 31 C 6.065929 7.371718 7.733205 7.439871 8.180650 32 H 6.457907 7.629295 7.901009 7.605130 8.527804 33 H 6.989181 8.353576 8.727268 8.465718 9.117651 34 H 5.793722 7.073906 7.570633 7.045936 7.832268 35 C 6.065929 7.371718 7.439871 7.733205 8.180650 36 H 6.457907 7.629295 7.605130 7.901009 8.527804 37 H 5.793722 7.073906 7.045936 7.570633 7.832268 38 H 6.989181 8.353576 8.465718 8.727268 9.117651 39 H 2.632461 4.158794 4.626895 4.626895 4.730409 6 7 8 9 10 6 C 0.000000 7 H 1.095339 0.000000 8 H 1.096692 1.768279 0.000000 9 H 1.095943 1.770388 1.773145 0.000000 10 C 2.527708 2.799598 2.763643 3.491588 0.000000 11 H 2.799598 2.626087 3.132451 3.814722 1.095339 12 H 3.491588 3.814722 3.769975 4.347850 1.095943 13 H 2.763643 3.132451 2.545780 3.769975 1.096692 14 C 2.521068 2.784269 3.481345 2.780959 2.521068 15 C 3.019696 2.734245 4.028284 3.368320 3.019696 16 C 4.336000 3.967241 5.380257 4.507274 4.336000 17 C 5.054447 4.928728 6.122501 5.036362 5.054447 18 C 4.800822 4.984935 5.813906 4.683352 4.800822 19 C 3.670121 4.077946 4.596388 3.622809 3.670121 20 O 4.121836 4.805012 4.856620 3.963928 4.121836 21 H 5.056594 5.695747 5.819962 4.809745 5.056594 22 C 6.058676 6.346203 7.032497 5.815740 6.058676 23 O 6.416114 6.887271 7.291736 6.109023 6.416114 24 H 6.919957 7.086094 7.937265 6.671666 6.919957 25 H 6.103889 5.923066 7.181377 6.035329 6.103889 26 C 5.332697 4.692814 6.318449 5.563793 5.332697 27 C 5.067357 4.203590 5.899759 5.481780 5.067357 28 H 4.916078 4.096142 5.648823 5.526835 4.435897 29 H 4.435897 3.480367 5.233207 4.777201 4.916078 30 H 6.075497 5.150994 6.862966 6.476192 6.075497 31 C 6.054220 5.399583 7.073819 6.037669 6.559866 32 H 6.586182 6.071509 7.651725 6.465899 7.067718 33 H 6.905264 6.148115 7.877615 6.939391 7.357100 34 H 5.538000 4.870100 6.536878 5.394729 6.454458 35 C 6.559866 5.981806 7.514172 6.886548 6.054220 36 H 7.067718 6.610140 8.072840 7.288145 6.586182 37 H 6.454458 5.927581 7.334844 6.928762 5.538000 38 H 7.357100 6.670410 8.279320 7.696735 6.905264 39 H 2.781530 2.176712 3.660490 3.359262 2.781530 11 12 13 14 15 11 H 0.000000 12 H 1.770388 0.000000 13 H 1.768279 1.773145 0.000000 14 C 2.784269 2.780959 3.481345 0.000000 15 C 2.734245 3.368320 4.028284 1.403318 0.000000 16 C 3.967241 4.507274 5.380257 2.500653 1.405885 17 C 4.928728 5.036362 6.122501 2.840106 2.372415 18 C 4.984935 4.683352 5.813906 2.452197 2.739444 19 C 4.077946 3.622809 4.596388 1.413110 2.394350 20 O 4.805012 3.963928 4.856620 2.404631 3.644241 21 H 5.695747 4.809745 5.819962 3.207958 4.288893 22 C 6.346203 5.815740 7.032497 3.787123 4.193143 23 O 6.887271 6.109023 7.291736 4.309126 5.022201 24 H 7.086094 6.671666 7.937265 4.626557 4.762930 25 H 5.923066 6.035329 7.181377 3.927508 3.378323 26 C 4.692814 5.563793 6.318449 3.913625 2.592621 27 C 4.203590 5.481780 5.899759 4.304326 2.908984 28 H 3.480367 4.777201 5.233207 4.165186 2.863381 29 H 4.096142 5.526835 5.648823 4.165186 2.863381 30 H 5.150994 6.476192 6.862966 5.396263 3.997445 31 C 5.981806 6.886548 7.514172 4.831572 3.635339 32 H 6.610140 7.288145 8.072840 5.077955 4.062676 33 H 6.670410 7.696735 8.279320 5.824163 4.551414 34 H 5.927581 6.928762 7.334844 4.687530 3.587249 35 C 5.399583 6.037669 7.073819 4.831572 3.635339 36 H 6.071509 6.465899 7.651725 5.077955 4.062676 37 H 4.870100 5.394729 6.536878 4.687530 3.587249 38 H 6.148115 6.939391 7.877615 5.824163 4.551414 39 H 2.176712 3.359262 3.660490 2.122035 1.083040 16 17 18 19 20 16 C 0.000000 17 C 1.390181 0.000000 18 C 2.434919 1.402213 0.000000 19 C 2.857667 2.460061 1.426434 0.000000 20 O 4.202187 3.675377 2.391632 1.345290 0.000000 21 H 4.573454 3.755949 2.358001 1.895935 0.992929 22 C 3.746326 2.456501 1.453972 2.501046 2.823275 23 O 4.815568 3.615729 2.390318 2.900309 2.611152 24 H 4.003521 2.614092 2.175065 3.467090 3.925877 25 H 2.160594 1.088172 2.138278 3.428976 4.528359 26 C 1.540028 2.547221 3.847483 4.397695 5.742130 27 C 2.560244 3.861365 4.992262 5.184145 6.499371 28 H 2.844185 4.168180 5.153781 5.165843 6.426823 29 H 2.844185 4.168180 5.153781 5.165843 6.426823 30 H 3.501328 4.694471 5.925998 6.231734 7.558912 31 C 2.519796 3.072895 4.378845 5.124500 6.418436 32 H 2.781354 2.802330 4.070722 5.065490 6.288514 33 H 3.480989 4.089449 5.434138 6.188402 7.495233 34 H 2.776575 3.393433 4.505893 5.065446 6.302946 35 C 2.519796 3.072895 4.378845 5.124500 6.418436 36 H 2.781354 2.802330 4.070722 5.065490 6.288514 37 H 2.776575 3.393433 4.505893 5.065446 6.302946 38 H 3.480989 4.089449 5.434138 6.188402 7.495233 39 H 2.135699 3.350109 3.822481 3.365642 4.516123 21 22 23 24 25 21 H 0.000000 22 C 2.235141 0.000000 23 O 1.704682 1.234798 0.000000 24 H 3.327381 1.107823 2.021025 0.000000 25 H 4.420328 2.624815 3.859608 2.302482 0.000000 26 C 6.084952 5.000658 6.158986 4.996917 2.761445 27 C 7.023558 6.291654 7.375787 6.427113 4.261583 28 H 7.023113 6.501580 7.518642 6.737970 4.692762 29 H 7.023113 6.501580 7.518642 6.737970 4.692762 30 H 8.042925 7.150662 8.283264 7.163535 4.904129 31 C 6.641662 5.309905 6.492230 5.116102 2.940087 32 H 6.347501 4.738194 5.934777 4.363702 2.330506 33 H 7.721862 6.324457 7.525494 6.041579 3.840965 34 H 6.589869 5.490450 6.589252 5.428547 3.468659 35 C 6.641662 5.309905 6.492230 5.116102 2.940087 36 H 6.347501 4.738194 5.934777 4.363702 2.330506 37 H 6.589869 5.490450 6.589252 5.428547 3.468659 38 H 7.721862 6.324457 7.525494 6.041579 3.840965 39 H 5.253182 5.276170 6.088479 5.824936 4.274349 26 27 28 29 30 26 C 0.000000 27 C 1.540388 0.000000 28 H 2.198848 1.096049 0.000000 29 H 2.198848 1.096049 1.776568 0.000000 30 H 2.169483 1.095645 1.766873 1.766873 0.000000 31 C 1.547098 2.499759 3.477558 2.758718 2.716285 32 H 2.203188 3.474811 4.353725 3.786011 3.722279 33 H 2.187151 2.720310 3.734768 3.069077 2.475352 34 H 2.193040 2.764077 3.785569 2.570202 3.094143 35 C 1.547098 2.499759 2.758718 3.477558 2.716285 36 H 2.203188 3.474811 3.786011 4.353725 3.722279 37 H 2.193040 2.764077 2.570202 3.785569 3.094143 38 H 2.187151 2.720310 3.069077 3.734768 2.475352 39 H 2.771615 2.471562 2.256157 2.256157 3.545881 31 32 33 34 35 31 C 0.000000 32 H 1.095428 0.000000 33 H 1.096888 1.769235 0.000000 34 H 1.096008 1.769640 1.774890 0.000000 35 C 2.523339 2.786294 2.763380 3.488958 0.000000 36 H 2.786294 2.601105 3.124349 3.800177 1.095428 37 H 3.488958 3.800177 3.772972 4.348044 1.096008 38 H 2.763380 3.124349 2.549442 3.772972 1.096888 39 H 3.875549 4.543190 4.625599 3.753100 3.875549 36 37 38 39 36 H 0.000000 37 H 1.769640 0.000000 38 H 1.769235 1.774890 0.000000 39 H 4.543190 3.753100 4.625599 0.000000 Stoichiometry C15H22O2 Framework group CS[SG(C11H6O2),X(C4H16)] Deg. of freedom 65 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577800 -2.552705 0.000000 2 6 0 -0.468072 -3.688501 0.000000 3 1 0 -1.111646 -3.657664 0.881922 4 1 0 -1.111646 -3.657664 -0.881922 5 1 0 0.065409 -4.647094 0.000000 6 6 0 1.453923 -2.738697 -1.263854 7 1 0 2.279347 -2.020350 -1.313044 8 1 0 1.890240 -3.744819 -1.272890 9 1 0 0.854428 -2.622646 -2.173925 10 6 0 1.453923 -2.738697 1.263854 11 1 0 2.279347 -2.020350 1.313044 12 1 0 0.854428 -2.622646 2.173925 13 1 0 1.890240 -3.744819 1.272890 14 6 0 -0.002870 -1.115056 0.000000 15 6 0 0.911371 -0.050412 0.000000 16 6 0 0.581778 1.316292 0.000000 17 6 0 -0.775268 1.618001 0.000000 18 6 0 -1.747806 0.607867 0.000000 19 6 0 -1.372797 -0.768390 0.000000 20 8 0 -2.332430 -1.711210 0.000000 21 1 0 -3.208259 -1.243416 0.000000 22 6 0 -3.150397 0.990976 0.000000 23 8 0 -4.104239 0.206813 0.000000 24 1 0 -3.348026 2.081029 0.000000 25 1 0 -1.117219 2.651049 0.000000 26 6 0 1.636062 2.438866 0.000000 27 6 0 3.076323 1.892567 0.000000 28 1 0 3.283509 1.284827 0.888284 29 1 0 3.283509 1.284827 -0.888284 30 1 0 3.786321 2.727038 0.000000 31 6 0 1.453923 3.315523 -1.261670 32 1 0 0.458790 3.771769 -1.300553 33 1 0 2.191800 4.127022 -1.274721 34 1 0 1.584656 2.722434 -2.174022 35 6 0 1.453923 3.315523 1.261670 36 1 0 0.458790 3.771769 1.300553 37 1 0 1.584656 2.722434 2.174022 38 1 0 2.191800 4.127022 1.274721 39 1 0 1.961965 -0.313522 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5433215 0.3769871 0.2469615 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 299 basis functions, 564 primitive gaussians, 299 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1259.1335637514 Hartrees. NAtoms= 39 NActive= 39 NUniq= 29 SFac= 1.81D+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= 299 RedAO= T EigKep= 4.60D-04 NBF= 201 98 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 201 98 Initial guess from the checkpoint file: "/scratch/webmo-13362/313499/Gau-2669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000040 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -735.305995319 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013295 -0.000023028 0.000019735 2 6 -0.000043163 -0.000074761 -0.000001676 3 1 -0.000015723 -0.000003437 -0.000017801 4 1 0.000004885 -0.000015335 -0.000017801 5 1 -0.000006500 -0.000011259 0.000000275 6 6 -0.000072632 -0.000032676 0.000009908 7 1 0.000003106 -0.000013550 0.000039477 8 1 0.000003263 -0.000007561 0.000014765 9 1 0.000019154 -0.000007802 0.000012782 10 6 0.000008017 -0.000079239 0.000009908 11 1 -0.000013287 -0.000004085 0.000039477 12 1 -0.000016334 0.000012687 0.000012782 13 1 -0.000008179 -0.000000954 0.000014765 14 6 0.000058416 0.000101179 0.000019379 15 6 0.000057554 0.000099687 0.000014402 16 6 0.000004892 0.000008472 0.000066304 17 6 -0.000022857 -0.000039589 -0.000084035 18 6 0.000018707 0.000032401 0.000220215 19 6 0.000062273 0.000107859 0.000222744 20 8 0.000090388 0.000156557 -0.000217115 21 1 -0.000007644 -0.000013240 -0.000094503 22 6 -0.000050397 -0.000087290 -0.000237764 23 8 -0.000010889 -0.000018860 0.000084180 24 1 -0.000030781 -0.000053313 0.000030403 25 1 -0.000014446 -0.000025021 0.000005491 26 6 -0.000010831 -0.000018760 -0.000041424 27 6 -0.000013836 -0.000023965 -0.000024516 28 1 0.000001657 -0.000010217 0.000007050 29 1 -0.000009677 -0.000003674 0.000007050 30 1 -0.000004925 -0.000008531 0.000015813 31 6 -0.000039952 0.000056272 -0.000025273 32 1 -0.000001866 -0.000014229 -0.000012777 33 1 0.000000656 -0.000006604 -0.000006374 34 1 0.000005262 -0.000017151 -0.000013324 35 6 0.000068709 -0.000006464 -0.000025273 36 1 -0.000011390 -0.000008731 -0.000012777 37 1 -0.000017484 -0.000004018 -0.000013324 38 1 -0.000006047 -0.000002734 -0.000006374 39 1 0.000035196 0.000060962 -0.000014777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237764 RMS 0.000056619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352426 RMS 0.000058014 Search for a local minimum. Step number 10 out of a maximum of 215 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 3 2 4 5 6 7 8 9 10 DE= -8.43D-06 DEPred=-9.33D-06 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 1.5447D+00 8.7911D-02 Trust test= 9.04D-01 RLast= 2.93D-02 DXMaxT set to 9.19D-01 ITU= 1 1 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00240 0.00344 Eigenvalues --- 0.00369 0.01092 0.01137 0.01308 0.01516 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.04623 0.04920 0.05031 0.05203 0.05225 Eigenvalues --- 0.05261 0.05282 0.05296 0.05356 0.05358 Eigenvalues --- 0.05474 0.05478 0.05530 0.05537 0.05560 Eigenvalues --- 0.05635 0.05663 0.06281 0.14489 0.14639 Eigenvalues --- 0.14983 0.15179 0.15376 0.15402 0.15990 Eigenvalues --- 0.15999 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 0.16004 Eigenvalues --- 0.16028 0.16040 0.16177 0.19700 0.21990 Eigenvalues --- 0.23267 0.23443 0.24984 0.25174 0.26535 Eigenvalues --- 0.26941 0.27976 0.28489 0.28515 0.28519 Eigenvalues --- 0.28519 0.28559 0.29024 0.29417 0.32671 Eigenvalues --- 0.34125 0.34727 0.34776 0.34808 0.34811 Eigenvalues --- 0.34812 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 0.34818 0.34878 Eigenvalues --- 0.35242 0.36951 0.38210 0.39278 0.40818 Eigenvalues --- 0.41137 0.41876 0.42835 0.52990 0.69253 Eigenvalues --- 0.78155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.21102002D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86848 0.10479 0.02673 Iteration 1 RMS(Cart)= 0.00086662 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.62D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91770 -0.00003 -0.00008 0.00006 -0.00002 2.91769 R2 2.92725 0.00003 -0.00001 0.00013 0.00012 2.92737 R3 2.92725 0.00003 -0.00001 0.00013 0.00012 2.92737 R4 2.93000 0.00035 0.00024 0.00074 0.00097 2.93097 R5 2.06398 -0.00003 0.00000 -0.00005 -0.00005 2.06393 R6 2.06398 -0.00003 0.00000 -0.00005 -0.00005 2.06393 R7 2.07311 0.00002 0.00003 -0.00001 0.00002 2.07313 R8 2.06989 -0.00003 -0.00003 -0.00003 -0.00006 2.06983 R9 2.07245 0.00001 0.00003 -0.00002 0.00001 2.07245 R10 2.07103 -0.00001 0.00001 -0.00005 -0.00004 2.07100 R11 2.06989 -0.00003 -0.00003 -0.00003 -0.00006 2.06983 R12 2.07103 -0.00001 0.00001 -0.00005 -0.00004 2.07100 R13 2.07245 0.00001 0.00003 -0.00002 0.00001 2.07245 R14 2.65189 0.00010 0.00009 0.00005 0.00014 2.65203 R15 2.67039 0.00010 0.00001 0.00021 0.00021 2.67060 R16 2.65674 -0.00004 -0.00009 0.00002 -0.00007 2.65667 R17 2.04665 -0.00005 0.00003 -0.00019 -0.00016 2.04649 R18 2.62706 -0.00009 0.00012 -0.00046 -0.00035 2.62671 R19 2.91023 0.00011 -0.00001 0.00034 0.00033 2.91056 R20 2.64980 0.00004 0.00002 0.00003 0.00006 2.64986 R21 2.05635 -0.00003 0.00000 -0.00007 -0.00007 2.05627 R22 2.69557 -0.00017 -0.00003 -0.00015 -0.00018 2.69539 R23 2.74761 -0.00022 0.00033 -0.00132 -0.00099 2.74662 R24 2.54223 -0.00032 0.00016 -0.00131 -0.00115 2.54108 R25 1.87636 -0.00006 -0.00018 0.00016 -0.00002 1.87634 R26 2.33343 0.00009 -0.00002 0.00009 0.00007 2.33350 R27 2.09348 -0.00008 0.00011 -0.00037 -0.00026 2.09322 R28 2.91091 0.00002 -0.00001 0.00008 0.00007 2.91098 R29 2.92359 0.00005 -0.00004 0.00024 0.00020 2.92379 R30 2.92359 0.00005 -0.00004 0.00024 0.00020 2.92379 R31 2.07123 0.00001 0.00000 0.00002 0.00002 2.07126 R32 2.07123 0.00001 0.00000 0.00002 0.00002 2.07126 R33 2.07047 -0.00002 0.00001 -0.00006 -0.00005 2.07042 R34 2.07006 -0.00001 0.00000 -0.00002 -0.00002 2.07004 R35 2.07282 0.00000 0.00001 -0.00001 0.00000 2.07282 R36 2.07115 -0.00001 0.00000 -0.00003 -0.00002 2.07113 R37 2.07006 -0.00001 0.00000 -0.00002 -0.00002 2.07004 R38 2.07115 -0.00001 0.00000 -0.00003 -0.00002 2.07113 R39 2.07282 0.00000 0.00001 -0.00001 0.00000 2.07282 A1 1.87004 -0.00006 -0.00022 -0.00034 -0.00056 1.86948 A2 1.87004 -0.00006 -0.00022 -0.00034 -0.00056 1.86948 A3 2.01352 0.00009 0.00008 0.00032 0.00040 2.01393 A4 1.90856 0.00002 0.00008 -0.00015 -0.00006 1.90849 A5 1.89985 0.00001 0.00013 0.00023 0.00037 1.90022 A6 1.89985 0.00001 0.00013 0.00023 0.00037 1.90022 A7 1.95883 -0.00001 0.00005 -0.00011 -0.00006 1.95877 A8 1.95883 -0.00001 0.00005 -0.00011 -0.00006 1.95877 A9 1.88955 -0.00001 -0.00006 0.00004 -0.00003 1.88952 A10 1.87968 0.00002 0.00004 0.00002 0.00006 1.87975 A11 1.88726 0.00001 -0.00004 0.00009 0.00005 1.88731 A12 1.88726 0.00001 -0.00004 0.00009 0.00005 1.88731 A13 1.96505 0.00000 0.00011 -0.00010 0.00000 1.96505 A14 1.91973 -0.00001 0.00000 -0.00009 -0.00009 1.91964 A15 1.93416 -0.00002 0.00003 -0.00015 -0.00012 1.93403 A16 1.87704 0.00000 -0.00004 0.00005 0.00001 1.87705 A17 1.88124 0.00001 -0.00003 0.00017 0.00014 1.88137 A18 1.88382 0.00001 -0.00007 0.00014 0.00007 1.88389 A19 1.96505 0.00000 0.00011 -0.00010 0.00000 1.96505 A20 1.93416 -0.00002 0.00003 -0.00015 -0.00012 1.93403 A21 1.91973 -0.00001 0.00000 -0.00009 -0.00009 1.91964 A22 1.88124 0.00001 -0.00003 0.00017 0.00014 1.88137 A23 1.87704 0.00000 -0.00004 0.00005 0.00001 1.87705 A24 1.88382 0.00001 -0.00007 0.00014 0.00007 1.88389 A25 2.04819 -0.00004 0.00004 -0.00016 -0.00012 2.04807 A26 2.20251 0.00020 0.00002 0.00060 0.00062 2.20313 A27 2.03248 -0.00016 -0.00006 -0.00044 -0.00050 2.03198 A28 2.19541 0.00013 0.00002 0.00052 0.00053 2.19595 A29 2.03494 0.00000 0.00001 0.00008 0.00009 2.03504 A30 2.05283 -0.00012 -0.00003 -0.00060 -0.00063 2.05220 A31 2.02621 -0.00005 0.00000 -0.00022 -0.00021 2.02599 A32 2.15091 -0.00004 -0.00002 -0.00009 -0.00010 2.15081 A33 2.10606 0.00009 0.00001 0.00030 0.00032 2.10638 A34 2.11847 -0.00002 0.00000 -0.00008 -0.00007 2.11839 A35 2.10923 0.00001 0.00001 0.00002 0.00003 2.10926 A36 2.05549 0.00001 -0.00002 0.00005 0.00004 2.05553 A37 2.10913 0.00007 -0.00006 0.00032 0.00026 2.10939 A38 2.07059 0.00006 0.00006 -0.00012 -0.00007 2.07053 A39 2.10346 -0.00013 0.00000 -0.00020 -0.00020 2.10326 A40 2.08467 0.00003 0.00010 -0.00011 -0.00001 2.08466 A41 2.11718 0.00019 0.00010 0.00026 0.00036 2.11754 A42 2.08133 -0.00023 -0.00019 -0.00016 -0.00035 2.08098 A43 1.87447 -0.00014 -0.00020 -0.00004 -0.00024 1.87422 A44 2.18687 -0.00005 0.00020 -0.00038 -0.00018 2.18670 A45 2.01679 0.00003 -0.00024 0.00046 0.00022 2.01701 A46 2.07952 0.00002 0.00005 -0.00009 -0.00004 2.07948 A47 1.96229 -0.00002 0.00001 -0.00028 -0.00027 1.96202 A48 1.90970 0.00002 0.00002 0.00011 0.00014 1.90983 A49 1.90970 0.00002 0.00002 0.00011 0.00014 1.90983 A50 1.88708 0.00000 -0.00003 0.00002 -0.00001 1.88707 A51 1.88708 0.00000 -0.00003 0.00002 -0.00001 1.88707 A52 1.90721 -0.00001 0.00001 0.00002 0.00003 1.90724 A53 1.95346 -0.00001 0.00003 -0.00009 -0.00006 1.95340 A54 1.95346 -0.00001 0.00003 -0.00009 -0.00006 1.95340 A55 1.91324 0.00000 -0.00001 0.00003 0.00002 1.91326 A56 1.88981 0.00000 0.00002 -0.00007 -0.00005 1.88977 A57 1.87529 0.00000 -0.00004 0.00011 0.00008 1.87537 A58 1.87529 0.00000 -0.00004 0.00011 0.00008 1.87537 A59 1.95186 0.00000 0.00010 -0.00018 -0.00008 1.95178 A60 1.92807 0.00000 0.00000 -0.00003 -0.00003 1.92804 A61 1.93711 -0.00001 0.00000 -0.00004 -0.00004 1.93707 A62 1.87816 0.00000 -0.00004 0.00006 0.00002 1.87818 A63 1.87989 0.00001 -0.00004 0.00016 0.00013 1.88002 A64 1.88620 0.00000 -0.00002 0.00004 0.00001 1.88621 A65 1.95186 0.00000 0.00010 -0.00018 -0.00008 1.95178 A66 1.93711 -0.00001 0.00000 -0.00004 -0.00004 1.93707 A67 1.92807 0.00000 0.00000 -0.00003 -0.00003 1.92804 A68 1.87989 0.00001 -0.00004 0.00016 0.00013 1.88002 A69 1.87816 0.00000 -0.00004 0.00006 0.00002 1.87818 A70 1.88620 0.00000 -0.00002 0.00004 0.00001 1.88621 D1 3.10499 -0.00003 -0.00012 -0.00019 -0.00031 3.10468 D2 -1.05834 -0.00001 0.00000 -0.00032 -0.00032 -1.05867 D3 1.02332 -0.00002 -0.00006 -0.00026 -0.00032 1.02300 D4 1.05834 0.00001 0.00000 0.00032 0.00032 1.05867 D5 -3.10499 0.00003 0.00012 0.00019 0.00031 -3.10468 D6 -1.02332 0.00002 0.00006 0.00026 0.00032 -1.02300 D7 -1.05993 -0.00001 -0.00006 0.00006 0.00000 -1.05992 D8 1.05993 0.00001 0.00006 -0.00006 0.00000 1.05992 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.06501 0.00006 -0.00023 0.00051 0.00028 -3.06473 D11 -0.97196 0.00006 -0.00021 0.00045 0.00024 -0.97173 D12 1.10967 0.00005 -0.00028 0.00047 0.00019 1.10986 D13 -1.04380 -0.00004 -0.00056 -0.00014 -0.00071 -1.04451 D14 1.04925 -0.00004 -0.00055 -0.00021 -0.00075 1.04850 D15 3.13088 -0.00004 -0.00061 -0.00018 -0.00080 3.13009 D16 1.02976 -0.00001 -0.00028 0.00019 -0.00009 1.02968 D17 3.12281 -0.00001 -0.00026 0.00013 -0.00013 3.12268 D18 -1.07874 -0.00002 -0.00033 0.00015 -0.00018 -1.07891 D19 3.06501 -0.00006 0.00023 -0.00051 -0.00028 3.06473 D20 -1.10967 -0.00005 0.00028 -0.00047 -0.00019 -1.10986 D21 0.97196 -0.00006 0.00021 -0.00045 -0.00024 0.97173 D22 1.04380 0.00004 0.00056 0.00014 0.00071 1.04451 D23 -3.13088 0.00004 0.00061 0.00018 0.00080 -3.13009 D24 -1.04925 0.00004 0.00055 0.00021 0.00075 -1.04850 D25 -1.02976 0.00001 0.00028 -0.00019 0.00009 -1.02968 D26 1.07874 0.00002 0.00033 -0.00015 0.00018 1.07891 D27 -3.12281 0.00001 0.00026 -0.00013 0.00013 -3.12268 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.03951 -0.00002 -0.00013 -0.00005 -0.00017 -1.03968 D31 2.10209 -0.00002 -0.00013 -0.00005 -0.00017 2.10191 D32 1.03951 0.00002 0.00013 0.00005 0.00017 1.03968 D33 -2.10209 0.00002 0.00013 0.00005 0.00017 -2.10191 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09706 0.00000 -0.00002 -0.00008 -0.00010 2.09696 D52 -2.09706 0.00000 0.00002 0.00008 0.00010 -2.09696 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 -1.04453 0.00000 -0.00002 -0.00008 -0.00010 -1.04463 D55 1.04453 0.00000 0.00002 0.00008 0.00010 1.04463 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.06261 0.00000 -0.00004 0.00011 0.00007 -1.06254 D71 1.06261 0.00000 0.00004 -0.00011 -0.00007 1.06254 D72 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D73 3.11048 -0.00001 -0.00005 0.00013 0.00008 3.11057 D74 -1.04748 -0.00001 0.00003 -0.00009 -0.00006 -1.04755 D75 1.03150 -0.00001 -0.00001 0.00002 0.00001 1.03151 D76 1.04748 0.00001 -0.00003 0.00009 0.00006 1.04755 D77 -3.11048 0.00001 0.00005 -0.00013 -0.00008 -3.11057 D78 -1.03150 0.00001 0.00001 -0.00002 -0.00001 -1.03151 D79 1.04163 0.00001 -0.00051 -0.00063 -0.00114 1.04049 D80 3.13309 0.00001 -0.00050 -0.00069 -0.00119 3.13190 D81 -1.05818 0.00001 -0.00053 -0.00069 -0.00122 -1.05940 D82 -3.09905 0.00000 -0.00051 -0.00089 -0.00140 -3.10045 D83 -1.00759 -0.00001 -0.00050 -0.00095 -0.00145 -1.00904 D84 1.08431 -0.00001 -0.00053 -0.00095 -0.00148 1.08284 D85 -1.04896 -0.00001 -0.00056 -0.00085 -0.00141 -1.05037 D86 1.04250 -0.00001 -0.00055 -0.00091 -0.00146 1.04104 D87 3.13441 -0.00001 -0.00058 -0.00091 -0.00148 3.13292 D88 -1.04163 -0.00001 0.00051 0.00063 0.00114 -1.04049 D89 1.05818 -0.00001 0.00053 0.00069 0.00122 1.05940 D90 -3.13309 -0.00001 0.00050 0.00069 0.00119 -3.13190 D91 3.09905 0.00000 0.00051 0.00089 0.00140 3.10045 D92 -1.08431 0.00001 0.00053 0.00095 0.00148 -1.08284 D93 1.00759 0.00001 0.00050 0.00095 0.00145 1.00904 D94 1.04896 0.00001 0.00056 0.00085 0.00141 1.05037 D95 -3.13441 0.00001 0.00058 0.00091 0.00148 -3.13292 D96 -1.04250 0.00001 0.00055 0.00091 0.00146 -1.04104 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.003139 0.001800 NO RMS Displacement 0.000867 0.001200 YES Predicted change in Energy=-1.189176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003366 0.005829 0.041064 2 6 0 -0.128081 -0.221843 1.562491 3 1 0 0.844058 -0.301887 2.053816 4 1 0 -0.683471 0.580032 2.053816 5 1 0 -0.670641 -1.161585 1.723854 6 6 0 -1.432271 0.046984 -0.539416 7 1 0 -1.442289 0.128691 -1.631625 8 1 0 -1.971384 -0.869695 -0.271465 9 1 0 -1.991656 0.898087 -0.134741 10 6 0 0.756825 -1.216891 -0.539416 11 1 0 0.832594 -1.184713 -1.631625 12 1 0 1.773594 -1.275781 -0.134741 13 1 0 0.232514 -2.142116 -0.271465 14 6 0 0.750350 1.299645 -0.375663 15 6 0 0.893363 1.547349 -1.749601 16 6 0 1.535223 2.659085 -2.322726 17 6 0 2.068709 3.583108 -1.431846 18 6 0 1.965250 3.403914 -0.044954 19 6 0 1.305768 2.261657 0.497975 20 8 0 1.225486 2.122604 1.833036 21 1 0 1.678164 2.906665 2.240735 22 6 0 2.544736 4.407611 0.832147 23 8 0 2.525022 4.373467 2.066352 24 1 0 3.036819 5.259925 0.323838 25 1 0 2.582238 4.472567 -1.791269 26 6 0 1.658000 2.871739 -3.843229 27 6 0 1.001913 1.735364 -4.650144 28 1 0 1.467298 0.764875 -4.442977 29 1 0 -0.071248 1.653155 -4.442977 30 1 0 1.115506 1.932114 -5.721949 31 6 0 0.968007 4.200178 -4.234382 32 1 0 1.417957 5.058588 -3.723874 33 1 0 1.053993 4.373680 -5.314044 34 1 0 -0.097159 4.179855 -3.977062 35 6 0 3.153457 2.938408 -4.234382 36 1 0 3.671887 3.757281 -3.723874 37 1 0 3.668440 2.005786 -3.977062 38 1 0 3.260722 3.099624 -5.314044 39 1 0 0.468769 0.811932 -2.421667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543973 0.000000 3 H 2.202867 1.092182 0.000000 4 H 2.202867 1.092182 1.763838 0.000000 5 H 2.156136 1.097053 1.772645 1.772645 0.000000 6 C 1.549098 2.488210 3.468175 2.751308 2.676398 7 H 2.214249 3.471655 4.358354 3.789722 3.676885 8 H 2.182625 2.679715 3.695409 3.027765 2.399672 9 H 2.192520 2.758215 3.777697 2.569493 3.072736 10 C 1.549098 2.488210 2.751308 3.468175 2.676398 11 H 2.214249 3.471655 3.789722 4.358354 3.676885 12 H 2.192520 2.758215 2.569493 3.777697 3.072736 13 H 2.182625 2.679715 3.027765 3.695409 2.399672 14 C 1.551001 2.615914 2.911367 2.911367 3.533389 15 C 2.524848 3.891444 4.229431 4.229431 4.674325 16 C 3.869606 5.114805 5.329088 5.329088 5.986498 17 C 4.385434 5.316916 5.361231 5.361231 6.322547 18 C 3.924712 4.484643 4.403960 4.403960 5.560610 19 C 2.644575 3.058903 3.034069 3.034069 4.138545 20 O 3.030755 2.720619 2.464221 2.464221 3.793826 21 H 4.007287 3.675609 3.320463 3.320463 4.725961 22 C 5.143934 5.395294 5.154042 5.154042 6.492283 23 O 5.434777 5.330076 4.968373 4.968373 6.400498 24 H 6.073494 6.449856 6.223727 6.223727 7.545933 25 H 5.473552 6.374247 6.371920 6.371920 7.394659 26 C 5.102841 6.479363 6.746076 6.746076 7.258283 27 C 5.098609 6.610928 7.008451 7.008451 7.198444 28 H 4.777642 6.291620 6.613224 6.846042 6.805279 29 H 4.777642 6.291620 6.846042 6.613224 6.805279 30 H 6.177358 7.697344 8.094873 8.094873 8.258406 31 C 6.066509 7.372884 7.734688 7.441389 8.181335 32 H 6.458033 7.630127 7.902263 7.606258 8.528220 33 H 6.989930 8.354811 8.728709 8.467344 9.118417 34 H 5.794647 7.075490 7.572542 7.047977 7.833282 35 C 6.066509 7.372884 7.441389 7.734688 8.181335 36 H 6.458033 7.630127 7.606258 7.902263 8.528220 37 H 5.794647 7.075490 7.047977 7.572542 7.833282 38 H 6.989930 8.354811 8.467344 8.728709 9.118417 39 H 2.632764 4.159139 4.627244 4.627244 4.730578 6 7 8 9 10 6 C 0.000000 7 H 1.095307 0.000000 8 H 1.096696 1.768262 0.000000 9 H 1.095924 1.770434 1.773178 0.000000 10 C 2.527751 2.799931 2.763235 3.491567 0.000000 11 H 2.799931 2.626808 3.132341 3.815115 1.095307 12 H 3.491567 3.815115 3.769411 4.347736 1.095924 13 H 2.763235 3.132341 2.544842 3.769411 1.096696 14 C 2.521866 2.785002 3.482058 2.781706 2.521866 15 C 3.020632 2.735284 4.029114 3.369369 3.020632 16 C 4.336968 3.968135 5.381102 4.508577 4.336968 17 C 5.055439 4.929504 6.123422 5.037696 5.055439 18 C 4.801731 4.985573 5.814820 4.684478 4.801731 19 C 3.671214 4.078793 4.597513 3.623901 3.671214 20 O 4.123154 4.805891 4.858266 3.965046 4.123154 21 H 5.057847 5.696449 5.821618 4.810909 5.057847 22 C 6.059112 6.346313 7.033012 5.816398 6.059112 23 O 6.416280 6.887141 7.292037 6.109293 6.416280 24 H 6.920457 7.086312 7.937804 6.672443 6.920457 25 H 6.104851 5.923813 7.182273 6.036679 6.104851 26 C 5.333310 4.693324 6.318881 5.564905 5.333310 27 C 5.066948 4.203210 5.899124 5.481911 5.066948 28 H 4.915349 4.095622 5.647819 5.526572 4.435083 29 H 4.435083 3.479575 5.232285 4.776922 4.915349 30 H 6.074828 5.150282 6.861983 6.476153 6.074828 31 C 6.055009 5.400082 7.074486 6.039078 6.560641 32 H 6.586406 6.071441 7.651882 6.466614 7.068204 33 H 6.906438 6.149111 7.878673 6.941246 7.357980 34 H 5.539004 4.870563 6.537747 5.396531 6.455352 35 C 6.560641 5.982452 7.514676 6.887826 6.055009 36 H 7.068204 6.610519 8.073075 7.289210 6.586406 37 H 6.455352 5.928247 7.335357 6.930160 5.539004 38 H 7.357980 6.671204 8.279978 7.698014 6.906438 39 H 2.782439 2.177872 3.661364 3.360230 2.782439 11 12 13 14 15 11 H 0.000000 12 H 1.770434 0.000000 13 H 1.768262 1.773178 0.000000 14 C 2.785002 2.781706 3.482058 0.000000 15 C 2.735284 3.369369 4.029114 1.403394 0.000000 16 C 3.968135 4.508577 5.381102 2.501031 1.405850 17 C 4.929504 5.037696 6.123422 2.840387 2.372071 18 C 4.985573 4.684478 5.814820 2.452203 2.738904 19 C 4.078793 3.623901 4.597513 1.413223 2.394141 20 O 4.805891 3.965046 4.858266 2.404448 3.643695 21 H 5.696449 4.810909 5.821618 3.207630 4.287940 22 C 6.346313 5.816398 7.033012 3.786566 4.192082 23 O 6.887141 6.109293 7.292037 4.308281 5.021031 24 H 7.086312 6.672443 7.937804 4.626129 4.762014 25 H 5.923813 6.036679 7.182273 3.927746 3.378007 26 C 4.693324 5.564905 6.318881 3.913990 2.592674 27 C 4.203210 5.481911 5.899124 4.303989 2.908656 28 H 3.479575 4.776922 5.232285 4.164496 2.862855 29 H 4.095622 5.526572 5.647819 4.164496 2.862855 30 H 5.150282 6.476153 6.861983 5.395936 3.997117 31 C 5.982452 6.887826 7.514676 4.832202 3.635548 32 H 6.610519 7.289210 8.073075 5.077979 4.062235 33 H 6.671204 7.698014 8.279978 5.824903 4.551835 34 H 5.928247 6.930160 7.335357 4.688705 3.587869 35 C 5.400082 6.039078 7.074486 4.832202 3.635548 36 H 6.071441 6.466614 7.651882 5.077979 4.062235 37 H 4.870563 5.396531 6.537747 4.688705 3.587869 38 H 6.149111 6.941246 7.878673 5.824903 4.551835 39 H 2.177872 3.360230 3.661364 2.122094 1.082955 16 17 18 19 20 16 C 0.000000 17 C 1.389997 0.000000 18 C 2.434736 1.402243 0.000000 19 C 2.857787 2.460187 1.426338 0.000000 20 O 4.201679 3.674719 2.390785 1.344683 0.000000 21 H 4.572406 3.754724 2.356702 1.895238 0.992919 22 C 3.745622 2.456028 1.453450 2.500366 2.821960 23 O 4.814853 3.615284 2.389767 2.899333 2.609524 24 H 4.002932 2.613691 2.174637 3.466479 3.924461 25 H 2.160417 1.088133 2.138296 3.429014 4.527548 26 C 1.540203 2.547448 3.847662 4.397990 5.741799 27 C 2.560186 3.861302 4.991979 5.183863 6.498582 28 H 2.843960 4.167858 5.153163 5.165215 6.425748 29 H 2.843960 4.167858 5.153163 5.165215 6.425748 30 H 3.501338 4.694610 5.925921 6.231553 7.558187 31 C 2.520145 3.073520 4.379480 5.125149 6.418425 32 H 2.781112 2.802483 4.070864 5.065513 6.287790 33 H 3.481294 4.089757 5.434533 6.188990 7.495166 34 H 2.777453 3.394881 4.507449 5.066917 6.303881 35 C 2.520145 3.073520 4.379480 5.125149 6.418425 36 H 2.781112 2.802483 4.070864 5.065513 6.287790 37 H 2.777453 3.394881 4.507449 5.066917 6.303881 38 H 3.481294 4.089757 5.434533 6.188990 7.495166 39 H 2.135202 3.349474 3.821858 3.365498 4.515859 21 22 23 24 25 21 H 0.000000 22 C 2.233362 0.000000 23 O 1.702671 1.234834 0.000000 24 H 3.325398 1.107684 2.020915 0.000000 25 H 4.418875 2.624488 3.859318 2.302229 0.000000 26 C 6.084097 5.000434 6.158738 4.996901 2.761775 27 C 7.022355 6.291003 7.375009 6.426809 4.261792 28 H 7.021661 6.500564 7.517451 6.737314 4.692720 29 H 7.021661 6.500564 7.517451 6.737314 4.692720 30 H 8.041808 7.150312 8.282788 7.163611 4.904635 31 C 6.641132 5.310256 6.492578 5.116681 2.940873 32 H 6.346262 4.738220 5.934787 4.364084 2.331080 33 H 7.721166 6.324487 7.525568 6.041750 3.841257 34 H 6.590431 5.491810 6.590612 5.430112 3.470236 35 C 6.641132 5.310256 6.492578 5.116681 2.940873 36 H 6.346262 4.738220 5.934787 4.364084 2.331080 37 H 6.590431 5.491810 6.590612 5.430112 3.470236 38 H 7.721166 6.324487 7.525568 6.041750 3.841257 39 H 5.252479 5.275022 6.087284 5.823859 4.273687 26 27 28 29 30 26 C 0.000000 27 C 1.540426 0.000000 28 H 2.198850 1.096061 0.000000 29 H 2.198850 1.096061 1.776559 0.000000 30 H 2.169513 1.095619 1.766911 1.766911 0.000000 31 C 1.547204 2.499863 3.477658 2.758784 2.716381 32 H 2.203218 3.474893 4.353793 3.785738 3.722717 33 H 2.187224 2.721064 3.735379 3.070209 2.476170 34 H 2.193094 2.763428 3.785061 2.569429 3.093142 35 C 1.547204 2.499863 2.758784 3.477658 2.716381 36 H 2.203218 3.474893 3.785738 4.353793 3.722717 37 H 2.193094 2.763428 2.569429 3.785061 3.093142 38 H 2.187224 2.721064 3.070209 3.735379 2.476170 39 H 2.770905 2.470441 2.254987 2.254987 3.544706 31 32 33 34 35 31 C 0.000000 32 H 1.095418 0.000000 33 H 1.096889 1.769239 0.000000 34 H 1.095995 1.769704 1.774891 0.000000 35 C 2.523540 2.787067 2.762866 3.489113 0.000000 36 H 2.787067 2.602614 3.124413 3.801102 1.095418 37 H 3.489113 3.801102 3.772238 4.348139 1.095995 38 H 2.762866 3.124413 2.548111 3.772238 1.096889 39 H 3.874970 4.542113 4.625406 3.752658 3.874970 36 37 38 39 36 H 0.000000 37 H 1.769704 0.000000 38 H 1.769239 1.774891 0.000000 39 H 4.542113 3.752658 4.625406 0.000000 Stoichiometry C15H22O2 Framework group CS[SG(C11H6O2),X(C4H16)] Deg. of freedom 65 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578127 -2.552926 0.000000 2 6 0 -0.466754 -3.689621 0.000000 3 1 0 -1.110307 -3.659286 0.881919 4 1 0 -1.110307 -3.659286 -0.881919 5 1 0 0.067587 -4.647746 0.000000 6 6 0 1.454283 -2.739134 -1.263875 7 1 0 2.279431 -2.020542 -1.313404 8 1 0 1.890943 -3.745114 -1.272421 9 1 0 0.854580 -2.623729 -2.173868 10 6 0 1.454283 -2.739134 1.263875 11 1 0 2.279431 -2.020542 1.313404 12 1 0 0.854580 -2.623729 2.173868 13 1 0 1.890943 -3.745114 1.272421 14 6 0 -0.003402 -1.115070 0.000000 15 6 0 0.910520 -0.050053 0.000000 16 6 0 0.581192 1.316680 0.000000 17 6 0 -0.775683 1.618313 0.000000 18 6 0 -1.748142 0.608061 0.000000 19 6 0 -1.373386 -0.768164 0.000000 20 8 0 -2.333069 -1.710066 0.000000 21 1 0 -3.208535 -1.241614 0.000000 22 6 0 -3.150242 0.990987 0.000000 23 8 0 -4.103947 0.206600 0.000000 24 1 0 -3.348121 2.080853 0.000000 25 1 0 -1.117685 2.651303 0.000000 26 6 0 1.635924 2.439073 0.000000 27 6 0 3.075911 1.891947 0.000000 28 1 0 3.282674 1.284033 0.888279 29 1 0 3.282674 1.284033 -0.888279 30 1 0 3.786382 2.725980 0.000000 31 6 0 1.454283 3.315875 -1.261770 32 1 0 0.458910 3.771518 -1.301307 33 1 0 2.191687 4.127817 -1.274056 34 1 0 1.586168 2.722983 -2.174070 35 6 0 1.454283 3.315875 1.261770 36 1 0 0.458910 3.771518 1.301307 37 1 0 1.586168 2.722983 2.174070 38 1 0 2.191687 4.127817 1.274056 39 1 0 1.961148 -0.312680 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5432140 0.3769694 0.2469334 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 299 basis functions, 564 primitive gaussians, 299 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1259.0985124200 Hartrees. NAtoms= 39 NActive= 39 NUniq= 29 SFac= 1.81D+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= 299 RedAO= T EigKep= 4.60D-04 NBF= 201 98 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 201 98 Initial guess from the checkpoint file: "/scratch/webmo-13362/313499/Gau-2669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000008 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -735.305995943 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001261 0.000002184 0.000025459 2 6 0.000027156 0.000047035 0.000002780 3 1 0.000018506 0.000006134 0.000011305 4 1 -0.000003941 0.000019094 0.000011305 5 1 0.000007043 0.000012199 0.000010544 6 6 0.000004917 0.000012022 -0.000018003 7 1 -0.000001652 -0.000001274 0.000012075 8 1 0.000007724 0.000002082 0.000013625 9 1 0.000003149 -0.000000166 0.000003796 10 6 0.000007953 0.000010269 -0.000018003 11 1 -0.000000277 -0.000002067 0.000012075 12 1 -0.000001718 0.000002644 0.000003796 13 1 -0.000002059 0.000007730 0.000013625 14 6 0.000005689 0.000009853 -0.000079755 15 6 -0.000018159 -0.000031453 0.000056955 16 6 0.000002772 0.000004801 -0.000025249 17 6 0.000008557 0.000014821 -0.000065806 18 6 -0.000008214 -0.000014228 -0.000018774 19 6 -0.000009919 -0.000017181 -0.000096854 20 8 -0.000059815 -0.000103602 0.000122761 21 1 0.000020649 0.000035765 0.000038903 22 6 0.000019617 0.000033978 -0.000129297 23 8 0.000026393 0.000045715 0.000184458 24 1 0.000004603 0.000007972 0.000002873 25 1 0.000003042 0.000005269 0.000001351 26 6 -0.000020144 -0.000034891 -0.000013515 27 6 -0.000003789 -0.000006563 -0.000009667 28 1 0.000001691 -0.000001080 -0.000006919 29 1 -0.000001781 0.000000925 -0.000006919 30 1 -0.000004808 -0.000008328 -0.000002354 31 6 0.000007478 0.000000449 0.000000727 32 1 -0.000004789 -0.000004762 -0.000012276 33 1 -0.000004592 -0.000013676 -0.000004444 34 1 0.000002545 -0.000007862 0.000000127 35 6 -0.000003350 0.000006701 0.000000727 36 1 -0.000001729 -0.000006528 -0.000012276 37 1 -0.000008081 -0.000001727 0.000000127 38 1 -0.000009547 -0.000010815 -0.000004444 39 1 -0.000012378 -0.000021440 -0.000004844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184458 RMS 0.000032713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189557 RMS 0.000032875 Search for a local minimum. Step number 11 out of a maximum of 215 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 2 4 5 6 7 8 9 10 11 DE= -6.24D-07 DEPred=-1.19D-06 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 6.73D-03 DXNew= 1.5447D+00 2.0194D-02 Trust test= 5.25D-01 RLast= 6.73D-03 DXMaxT set to 9.19D-01 ITU= 1 1 1 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00241 0.00351 Eigenvalues --- 0.00369 0.01092 0.01137 0.01309 0.01516 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.04621 0.04921 0.05050 0.05210 0.05231 Eigenvalues --- 0.05254 0.05282 0.05297 0.05355 0.05359 Eigenvalues --- 0.05479 0.05482 0.05530 0.05538 0.05560 Eigenvalues --- 0.05638 0.05663 0.06433 0.13727 0.14572 Eigenvalues --- 0.14797 0.15178 0.15376 0.15511 0.15979 Eigenvalues --- 0.15985 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 0.16004 0.16024 Eigenvalues --- 0.16032 0.16071 0.16280 0.19876 0.21678 Eigenvalues --- 0.23306 0.23852 0.24963 0.25251 0.26798 Eigenvalues --- 0.27108 0.28176 0.28451 0.28512 0.28519 Eigenvalues --- 0.28519 0.28632 0.29065 0.30937 0.33337 Eigenvalues --- 0.33966 0.34717 0.34782 0.34801 0.34812 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.34838 0.34854 Eigenvalues --- 0.35497 0.37623 0.38098 0.40569 0.40999 Eigenvalues --- 0.42027 0.42925 0.46153 0.56361 0.69414 Eigenvalues --- 0.82290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.91135907D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70467 0.27800 0.01917 -0.00184 Iteration 1 RMS(Cart)= 0.00036836 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.96D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91769 0.00000 -0.00001 0.00001 0.00000 2.91768 R2 2.92737 0.00000 -0.00004 0.00001 -0.00002 2.92735 R3 2.92737 0.00000 -0.00004 0.00001 -0.00002 2.92735 R4 2.93097 -0.00008 -0.00027 0.00010 -0.00017 2.93080 R5 2.06393 0.00002 0.00002 0.00000 0.00002 2.06394 R6 2.06393 0.00002 0.00002 0.00000 0.00002 2.06394 R7 2.07313 -0.00001 0.00000 -0.00001 -0.00001 2.07312 R8 2.06983 -0.00001 0.00001 -0.00002 -0.00001 2.06982 R9 2.07245 0.00000 0.00000 -0.00001 0.00000 2.07245 R10 2.07100 0.00000 0.00001 -0.00002 -0.00001 2.07098 R11 2.06983 -0.00001 0.00001 -0.00002 -0.00001 2.06982 R12 2.07100 0.00000 0.00001 -0.00002 -0.00001 2.07098 R13 2.07245 0.00000 0.00000 -0.00001 0.00000 2.07245 R14 2.65203 -0.00005 -0.00003 -0.00006 -0.00009 2.65194 R15 2.67060 -0.00004 -0.00005 0.00002 -0.00003 2.67058 R16 2.65667 0.00003 0.00002 0.00004 0.00006 2.65673 R17 2.04649 0.00002 0.00005 0.00000 0.00005 2.04654 R18 2.62671 0.00006 0.00012 -0.00001 0.00011 2.62682 R19 2.91056 0.00003 -0.00010 0.00020 0.00010 2.91066 R20 2.64986 0.00010 -0.00001 0.00021 0.00019 2.65005 R21 2.05627 0.00000 0.00002 -0.00002 0.00000 2.05627 R22 2.69539 0.00006 0.00005 -0.00003 0.00002 2.69541 R23 2.74662 0.00012 0.00034 -0.00011 0.00022 2.74685 R24 2.54108 0.00018 0.00037 -0.00001 0.00035 2.54144 R25 1.87634 0.00005 0.00000 0.00009 0.00009 1.87643 R26 2.33350 0.00019 -0.00001 0.00023 0.00021 2.33371 R27 2.09322 0.00000 0.00009 -0.00011 -0.00002 2.09320 R28 2.91098 0.00000 -0.00003 0.00004 0.00001 2.91100 R29 2.92379 -0.00001 -0.00006 0.00005 -0.00001 2.92378 R30 2.92379 -0.00001 -0.00006 0.00005 -0.00001 2.92378 R31 2.07126 0.00000 -0.00001 0.00000 -0.00001 2.07125 R32 2.07126 0.00000 -0.00001 0.00000 -0.00001 2.07125 R33 2.07042 0.00000 0.00002 -0.00002 0.00000 2.07042 R34 2.07004 0.00000 0.00001 -0.00002 -0.00001 2.07003 R35 2.07282 0.00000 0.00000 -0.00001 0.00000 2.07282 R36 2.07113 0.00000 0.00001 -0.00002 -0.00001 2.07112 R37 2.07004 0.00000 0.00001 -0.00002 -0.00001 2.07003 R38 2.07113 0.00000 0.00001 -0.00002 -0.00001 2.07112 R39 2.07282 0.00000 0.00000 -0.00001 0.00000 2.07282 A1 1.86948 0.00002 0.00013 -0.00002 0.00011 1.86960 A2 1.86948 0.00002 0.00013 -0.00002 0.00011 1.86960 A3 2.01393 -0.00006 -0.00011 -0.00003 -0.00013 2.01379 A4 1.90849 -0.00002 0.00002 -0.00015 -0.00013 1.90837 A5 1.90022 0.00002 -0.00008 0.00010 0.00001 1.90023 A6 1.90022 0.00002 -0.00008 0.00010 0.00001 1.90023 A7 1.95877 0.00000 0.00002 -0.00002 0.00000 1.95877 A8 1.95877 0.00000 0.00002 -0.00002 0.00000 1.95877 A9 1.88952 0.00001 0.00000 0.00000 0.00000 1.88952 A10 1.87975 0.00000 -0.00001 0.00004 0.00003 1.87977 A11 1.88731 0.00000 -0.00002 0.00000 -0.00001 1.88730 A12 1.88731 0.00000 -0.00002 0.00000 -0.00001 1.88730 A13 1.96505 0.00000 0.00001 -0.00002 -0.00001 1.96504 A14 1.91964 -0.00001 0.00003 -0.00009 -0.00006 1.91958 A15 1.93403 0.00000 0.00004 -0.00003 0.00001 1.93405 A16 1.87705 0.00000 -0.00001 0.00003 0.00002 1.87708 A17 1.88137 0.00000 -0.00005 0.00008 0.00003 1.88141 A18 1.88389 0.00000 -0.00003 0.00004 0.00001 1.88389 A19 1.96505 0.00000 0.00001 -0.00002 -0.00001 1.96504 A20 1.93403 0.00000 0.00004 -0.00003 0.00001 1.93405 A21 1.91964 -0.00001 0.00003 -0.00009 -0.00006 1.91958 A22 1.88137 0.00000 -0.00005 0.00008 0.00003 1.88141 A23 1.87705 0.00000 -0.00001 0.00003 0.00002 1.87708 A24 1.88389 0.00000 -0.00003 0.00004 0.00001 1.88389 A25 2.04807 0.00009 0.00005 0.00010 0.00014 2.04821 A26 2.20313 -0.00018 -0.00018 -0.00015 -0.00034 2.20279 A27 2.03198 0.00009 0.00014 0.00006 0.00020 2.03218 A28 2.19595 -0.00003 -0.00016 0.00007 -0.00008 2.19586 A29 2.03504 0.00001 -0.00003 0.00003 0.00000 2.03504 A30 2.05220 0.00002 0.00018 -0.00010 0.00008 2.05228 A31 2.02599 -0.00001 0.00007 -0.00011 -0.00004 2.02595 A32 2.15081 0.00001 0.00002 -0.00001 0.00002 2.15083 A33 2.10638 0.00000 -0.00009 0.00012 0.00003 2.10641 A34 2.11839 0.00002 0.00002 0.00005 0.00007 2.11846 A35 2.10926 0.00000 0.00000 0.00002 0.00002 2.10928 A36 2.05553 -0.00002 -0.00002 -0.00007 -0.00009 2.05545 A37 2.10939 -0.00005 -0.00008 -0.00001 -0.00009 2.10930 A38 2.07053 0.00000 0.00004 0.00006 0.00010 2.07063 A39 2.10326 0.00005 0.00004 -0.00005 -0.00001 2.10326 A40 2.08466 -0.00002 0.00001 -0.00006 -0.00005 2.08461 A41 2.11754 -0.00011 -0.00008 -0.00003 -0.00011 2.11743 A42 2.08098 0.00013 0.00007 0.00009 0.00016 2.08115 A43 1.87422 0.00005 0.00004 0.00000 0.00004 1.87426 A44 2.18670 0.00007 0.00007 0.00007 0.00014 2.18684 A45 2.01701 -0.00002 -0.00008 0.00007 0.00000 2.01700 A46 2.07948 -0.00005 0.00001 -0.00015 -0.00014 2.07934 A47 1.96202 0.00002 0.00008 0.00013 0.00021 1.96223 A48 1.90983 -0.00001 -0.00003 0.00003 0.00000 1.90983 A49 1.90983 -0.00001 -0.00003 0.00003 0.00000 1.90983 A50 1.88707 -0.00001 0.00000 -0.00006 -0.00006 1.88701 A51 1.88707 -0.00001 0.00000 -0.00006 -0.00006 1.88701 A52 1.90724 0.00000 -0.00001 -0.00009 -0.00010 1.90714 A53 1.95340 0.00000 0.00002 0.00000 0.00002 1.95342 A54 1.95340 0.00000 0.00002 0.00000 0.00002 1.95342 A55 1.91326 0.00000 -0.00001 -0.00004 -0.00004 1.91321 A56 1.88977 0.00001 0.00002 0.00006 0.00008 1.88985 A57 1.87537 0.00000 -0.00003 -0.00002 -0.00004 1.87533 A58 1.87537 0.00000 -0.00003 -0.00002 -0.00004 1.87533 A59 1.95178 0.00001 0.00003 0.00001 0.00004 1.95182 A60 1.92804 -0.00001 0.00001 -0.00005 -0.00004 1.92800 A61 1.93707 -0.00001 0.00001 -0.00005 -0.00004 1.93704 A62 1.87818 0.00000 -0.00001 0.00002 0.00001 1.87819 A63 1.88002 0.00000 -0.00004 0.00006 0.00002 1.88003 A64 1.88621 0.00001 -0.00001 0.00001 0.00001 1.88622 A65 1.95178 0.00001 0.00003 0.00001 0.00004 1.95182 A66 1.93707 -0.00001 0.00001 -0.00005 -0.00004 1.93704 A67 1.92804 -0.00001 0.00001 -0.00005 -0.00004 1.92800 A68 1.88002 0.00000 -0.00004 0.00006 0.00002 1.88003 A69 1.87818 0.00000 -0.00001 0.00002 0.00001 1.87819 A70 1.88621 0.00001 -0.00001 0.00001 0.00001 1.88622 D1 3.10468 0.00000 0.00007 -0.00011 -0.00003 3.10464 D2 -1.05867 0.00000 0.00009 -0.00008 0.00000 -1.05866 D3 1.02300 0.00000 0.00008 -0.00009 -0.00001 1.02299 D4 1.05867 0.00000 -0.00009 0.00008 0.00000 1.05866 D5 -3.10468 0.00000 -0.00007 0.00011 0.00003 -3.10464 D6 -1.02300 0.00000 -0.00008 0.00009 0.00001 -1.02299 D7 -1.05992 0.00000 -0.00001 -0.00001 -0.00002 -1.05994 D8 1.05992 0.00000 0.00001 0.00001 0.00002 1.05994 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.06473 -0.00002 0.00012 -0.00005 0.00007 -3.06466 D11 -0.97173 -0.00002 0.00014 -0.00009 0.00005 -0.97168 D12 1.10986 -0.00003 0.00015 -0.00012 0.00003 1.10989 D13 -1.04451 0.00001 0.00036 -0.00016 0.00020 -1.04431 D14 1.04850 0.00001 0.00037 -0.00019 0.00018 1.04868 D15 3.13009 0.00000 0.00038 -0.00022 0.00016 3.13025 D16 1.02968 0.00002 0.00022 -0.00007 0.00015 1.02983 D17 3.12268 0.00002 0.00024 -0.00011 0.00013 3.12281 D18 -1.07891 0.00002 0.00024 -0.00013 0.00011 -1.07880 D19 3.06473 0.00002 -0.00012 0.00005 -0.00007 3.06466 D20 -1.10986 0.00003 -0.00015 0.00012 -0.00003 -1.10989 D21 0.97173 0.00002 -0.00014 0.00009 -0.00005 0.97168 D22 1.04451 -0.00001 -0.00036 0.00016 -0.00020 1.04431 D23 -3.13009 0.00000 -0.00038 0.00022 -0.00016 -3.13025 D24 -1.04850 -0.00001 -0.00037 0.00019 -0.00018 -1.04868 D25 -1.02968 -0.00002 -0.00022 0.00007 -0.00015 -1.02983 D26 1.07891 -0.00002 -0.00024 0.00013 -0.00011 1.07880 D27 -3.12268 -0.00002 -0.00024 0.00011 -0.00013 -3.12281 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.03968 0.00001 0.00003 0.00003 0.00007 -1.03961 D31 2.10191 0.00001 0.00003 0.00003 0.00007 2.10198 D32 1.03968 -0.00001 -0.00003 -0.00003 -0.00007 1.03961 D33 -2.10191 -0.00001 -0.00003 -0.00003 -0.00007 -2.10198 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D48 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09696 0.00000 0.00003 0.00003 0.00006 2.09702 D52 -2.09696 0.00000 -0.00003 -0.00003 -0.00006 -2.09702 D53 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 -1.04463 0.00000 0.00003 0.00003 0.00006 -1.04457 D55 1.04463 0.00000 -0.00003 -0.00003 -0.00006 1.04457 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D68 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.06254 0.00000 -0.00003 -0.00004 -0.00007 -1.06260 D71 1.06254 0.00000 0.00003 0.00004 0.00007 1.06260 D72 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D73 3.11057 -0.00001 -0.00003 -0.00013 -0.00016 3.11041 D74 -1.04755 0.00000 0.00002 -0.00004 -0.00002 -1.04757 D75 1.03151 0.00000 -0.00001 -0.00008 -0.00009 1.03142 D76 1.04755 0.00000 -0.00002 0.00004 0.00002 1.04757 D77 -3.11057 0.00001 0.00003 0.00013 0.00016 -3.11041 D78 -1.03151 0.00000 0.00001 0.00008 0.00009 -1.03142 D79 1.04049 -0.00001 0.00045 -0.00004 0.00041 1.04090 D80 3.13190 -0.00001 0.00047 -0.00004 0.00043 3.13233 D81 -1.05940 -0.00001 0.00047 -0.00009 0.00038 -1.05902 D82 -3.10045 0.00001 0.00053 0.00011 0.00063 -3.09982 D83 -1.00904 0.00001 0.00055 0.00010 0.00065 -1.00840 D84 1.08284 0.00001 0.00055 0.00006 0.00061 1.08344 D85 -1.05037 0.00000 0.00052 -0.00004 0.00047 -1.04990 D86 1.04104 0.00000 0.00053 -0.00005 0.00048 1.04153 D87 3.13292 0.00000 0.00054 -0.00010 0.00044 3.13337 D88 -1.04049 0.00001 -0.00045 0.00004 -0.00041 -1.04090 D89 1.05940 0.00001 -0.00047 0.00009 -0.00038 1.05902 D90 -3.13190 0.00001 -0.00047 0.00004 -0.00043 -3.13233 D91 3.10045 -0.00001 -0.00053 -0.00011 -0.00063 3.09982 D92 -1.08284 -0.00001 -0.00055 -0.00006 -0.00061 -1.08344 D93 1.00904 -0.00001 -0.00055 -0.00010 -0.00065 1.00840 D94 1.05037 0.00000 -0.00052 0.00004 -0.00047 1.04990 D95 -3.13292 0.00000 -0.00054 0.00010 -0.00044 -3.13337 D96 -1.04104 0.00000 -0.00053 0.00005 -0.00048 -1.04153 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001398 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-2.091648D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.544 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5491 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5491 -DE/DX = 0.0 ! ! R4 R(1,14) 1.551 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.0922 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0922 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0953 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0967 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0959 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0953 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0959 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0967 -DE/DX = 0.0 ! ! R14 R(14,15) 1.4034 -DE/DX = 0.0 ! ! R15 R(14,19) 1.4132 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4058 -DE/DX = 0.0 ! ! R17 R(15,39) 1.083 -DE/DX = 0.0 ! ! R18 R(16,17) 1.39 -DE/DX = 0.0001 ! ! R19 R(16,26) 1.5402 -DE/DX = 0.0 ! ! R20 R(17,18) 1.4022 -DE/DX = 0.0001 ! ! R21 R(17,25) 1.0881 -DE/DX = 0.0 ! ! R22 R(18,19) 1.4263 -DE/DX = 0.0001 ! ! R23 R(18,22) 1.4535 -DE/DX = 0.0001 ! ! R24 R(19,20) 1.3447 -DE/DX = 0.0002 ! ! R25 R(20,21) 0.9929 -DE/DX = 0.0 ! ! R26 R(22,23) 1.2348 -DE/DX = 0.0002 ! ! R27 R(22,24) 1.1077 -DE/DX = 0.0 ! ! R28 R(26,27) 1.5404 -DE/DX = 0.0 ! ! R29 R(26,31) 1.5472 -DE/DX = 0.0 ! ! R30 R(26,35) 1.5472 -DE/DX = 0.0 ! ! R31 R(27,28) 1.0961 -DE/DX = 0.0 ! ! R32 R(27,29) 1.0961 -DE/DX = 0.0 ! ! R33 R(27,30) 1.0956 -DE/DX = 0.0 ! ! R34 R(31,32) 1.0954 -DE/DX = 0.0 ! ! R35 R(31,33) 1.0969 -DE/DX = 0.0 ! ! R36 R(31,34) 1.096 -DE/DX = 0.0 ! ! R37 R(35,36) 1.0954 -DE/DX = 0.0 ! ! R38 R(35,37) 1.096 -DE/DX = 0.0 ! ! R39 R(35,38) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.1136 -DE/DX = 0.0 ! ! A2 A(2,1,10) 107.1136 -DE/DX = 0.0 ! ! A3 A(2,1,14) 115.3895 -DE/DX = -0.0001 ! ! A4 A(6,1,10) 109.3486 -DE/DX = 0.0 ! ! A5 A(6,1,14) 108.8745 -DE/DX = 0.0 ! ! A6 A(10,1,14) 108.8745 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2294 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.2294 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.2617 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.7015 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.135 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.135 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5891 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.9874 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.812 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5472 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.7948 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9388 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.5891 -DE/DX = 0.0 ! ! A20 A(1,10,12) 110.812 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.9874 -DE/DX = 0.0 ! ! A22 A(11,10,12) 107.7948 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.5472 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.9388 -DE/DX = 0.0 ! ! A25 A(1,14,15) 117.3457 -DE/DX = 0.0001 ! ! A26 A(1,14,19) 126.2301 -DE/DX = -0.0002 ! ! A27 A(15,14,19) 116.4241 -DE/DX = 0.0001 ! ! A28 A(14,15,16) 125.8185 -DE/DX = 0.0 ! ! A29 A(14,15,39) 116.5991 -DE/DX = 0.0 ! ! A30 A(16,15,39) 117.5825 -DE/DX = 0.0 ! ! A31 A(15,16,17) 116.0808 -DE/DX = 0.0 ! ! A32 A(15,16,26) 123.2324 -DE/DX = 0.0 ! ! A33 A(17,16,26) 120.6869 -DE/DX = 0.0 ! ! A34 A(16,17,18) 121.375 -DE/DX = 0.0 ! ! A35 A(16,17,25) 120.8517 -DE/DX = 0.0 ! ! A36 A(18,17,25) 117.7733 -DE/DX = 0.0 ! ! A37 A(17,18,19) 120.8592 -DE/DX = 0.0 ! ! A38 A(17,18,22) 118.6326 -DE/DX = 0.0 ! ! A39 A(19,18,22) 120.5082 -DE/DX = 0.0001 ! ! A40 A(14,19,18) 119.4424 -DE/DX = 0.0 ! ! A41 A(14,19,20) 121.3261 -DE/DX = -0.0001 ! ! A42 A(18,19,20) 119.2315 -DE/DX = 0.0001 ! ! A43 A(19,20,21) 107.385 -DE/DX = 0.0 ! ! A44 A(18,22,23) 125.2885 -DE/DX = 0.0001 ! ! A45 A(18,22,24) 115.5661 -DE/DX = 0.0 ! ! A46 A(23,22,24) 119.1454 -DE/DX = 0.0 ! ! A47 A(16,26,27) 112.4155 -DE/DX = 0.0 ! ! A48 A(16,26,31) 109.4253 -DE/DX = 0.0 ! ! A49 A(16,26,35) 109.4253 -DE/DX = 0.0 ! ! A50 A(27,26,31) 108.121 -DE/DX = 0.0 ! ! A51 A(27,26,35) 108.121 -DE/DX = 0.0 ! ! A52 A(31,26,35) 109.2769 -DE/DX = 0.0 ! ! A53 A(26,27,28) 111.9215 -DE/DX = 0.0 ! ! A54 A(26,27,29) 111.9215 -DE/DX = 0.0 ! ! A55 A(26,27,30) 109.6216 -DE/DX = 0.0 ! ! A56 A(28,27,29) 108.2757 -DE/DX = 0.0 ! ! A57 A(28,27,30) 107.4507 -DE/DX = 0.0 ! ! A58 A(29,27,30) 107.4507 -DE/DX = 0.0 ! ! A59 A(26,31,32) 111.8287 -DE/DX = 0.0 ! ! A60 A(26,31,33) 110.4687 -DE/DX = 0.0 ! ! A61 A(26,31,34) 110.986 -DE/DX = 0.0 ! ! A62 A(32,31,33) 107.6119 -DE/DX = 0.0 ! ! A63 A(32,31,34) 107.717 -DE/DX = 0.0 ! ! A64 A(33,31,34) 108.072 -DE/DX = 0.0 ! ! A65 A(26,35,36) 111.8287 -DE/DX = 0.0 ! ! A66 A(26,35,37) 110.986 -DE/DX = 0.0 ! ! A67 A(26,35,38) 110.4687 -DE/DX = 0.0 ! ! A68 A(36,35,37) 107.717 -DE/DX = 0.0 ! ! A69 A(36,35,38) 107.6119 -DE/DX = 0.0 ! ! A70 A(37,35,38) 108.072 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.8848 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.6571 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 58.6138 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 60.6571 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -177.8848 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -58.6138 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.729 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.729 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -175.596 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -55.6759 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 63.5905 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -59.8458 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0744 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.3408 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 58.9962 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 178.9163 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.8173 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 175.596 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -63.5905 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 55.6759 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 59.8458 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -179.3408 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.0744 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -58.9962 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.8173 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -178.9163 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -180.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,19) 0.0 -DE/DX = 0.0 ! ! D30 D(6,1,14,15) -59.5692 -DE/DX = 0.0 ! ! D31 D(6,1,14,19) 120.4308 -DE/DX = 0.0 ! ! D32 D(10,1,14,15) 59.5692 -DE/DX = 0.0 ! ! D33 D(10,1,14,19) -120.4308 -DE/DX = 0.0 ! ! D34 D(1,14,15,16) 180.0 -DE/DX = 0.0 ! ! D35 D(1,14,15,39) 0.0 -DE/DX = 0.0 ! ! D36 D(19,14,15,16) 0.0 -DE/DX = 0.0 ! ! D37 D(19,14,15,39) 180.0 -DE/DX = 0.0 ! ! D38 D(1,14,19,18) 180.0 -DE/DX = 0.0 ! ! D39 D(1,14,19,20) 0.0 -DE/DX = 0.0 ! ! D40 D(15,14,19,18) 0.0 -DE/DX = 0.0 ! ! D41 D(15,14,19,20) 180.0 -DE/DX = 0.0 ! ! D42 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D43 D(14,15,16,26) 180.0 -DE/DX = 0.0 ! ! D44 D(39,15,16,17) -180.0 -DE/DX = 0.0 ! ! D45 D(39,15,16,26) 0.0 -DE/DX = 0.0 ! ! D46 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D47 D(15,16,17,25) -180.0 -DE/DX = 0.0 ! ! D48 D(26,16,17,18) -180.0 -DE/DX = 0.0 ! ! D49 D(26,16,17,25) 0.0 -DE/DX = 0.0 ! ! D50 D(15,16,26,27) 0.0 -DE/DX = 0.0 ! ! D51 D(15,16,26,31) 120.1469 -DE/DX = 0.0 ! ! D52 D(15,16,26,35) -120.1469 -DE/DX = 0.0 ! ! D53 D(17,16,26,27) 180.0 -DE/DX = 0.0 ! ! D54 D(17,16,26,31) -59.8531 -DE/DX = 0.0 ! ! D55 D(17,16,26,35) 59.8531 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.0 -DE/DX = 0.0 ! ! D57 D(16,17,18,22) 180.0 -DE/DX = 0.0 ! ! D58 D(25,17,18,19) 180.0 -DE/DX = 0.0 ! ! D59 D(25,17,18,22) 0.0 -DE/DX = 0.0 ! ! D60 D(17,18,19,14) 0.0 -DE/DX = 0.0 ! ! D61 D(17,18,19,20) 180.0 -DE/DX = 0.0 ! ! D62 D(22,18,19,14) 180.0 -DE/DX = 0.0 ! ! D63 D(22,18,19,20) 0.0 -DE/DX = 0.0 ! ! D64 D(17,18,22,23) 180.0 -DE/DX = 0.0 ! ! D65 D(17,18,22,24) 0.0 -DE/DX = 0.0 ! ! D66 D(19,18,22,23) 0.0 -DE/DX = 0.0 ! ! D67 D(19,18,22,24) -180.0 -DE/DX = 0.0 ! ! D68 D(14,19,20,21) 180.0 -DE/DX = 0.0 ! ! D69 D(18,19,20,21) 0.0 -DE/DX = 0.0 ! ! D70 D(16,26,27,28) -60.8789 -DE/DX = 0.0 ! ! D71 D(16,26,27,29) 60.8789 -DE/DX = 0.0 ! ! D72 D(16,26,27,30) 180.0 -DE/DX = 0.0 ! ! D73 D(31,26,27,28) 178.2223 -DE/DX = 0.0 ! ! D74 D(31,26,27,29) -60.0199 -DE/DX = 0.0 ! ! D75 D(31,26,27,30) 59.1012 -DE/DX = 0.0 ! ! D76 D(35,26,27,28) 60.0199 -DE/DX = 0.0 ! ! D77 D(35,26,27,29) -178.2223 -DE/DX = 0.0 ! ! D78 D(35,26,27,30) -59.1012 -DE/DX = 0.0 ! ! D79 D(16,26,31,32) 59.6158 -DE/DX = 0.0 ! ! D80 D(16,26,31,33) 179.4449 -DE/DX = 0.0 ! ! D81 D(16,26,31,34) -60.6993 -DE/DX = 0.0 ! ! D82 D(27,26,31,32) -177.643 -DE/DX = 0.0 ! ! D83 D(27,26,31,33) -57.8139 -DE/DX = 0.0 ! ! D84 D(27,26,31,34) 62.0419 -DE/DX = 0.0 ! ! D85 D(35,26,31,32) -60.1816 -DE/DX = 0.0 ! ! D86 D(35,26,31,33) 59.6474 -DE/DX = 0.0 ! ! D87 D(35,26,31,34) 179.5033 -DE/DX = 0.0 ! ! D88 D(16,26,35,36) -59.6158 -DE/DX = 0.0 ! ! D89 D(16,26,35,37) 60.6993 -DE/DX = 0.0 ! ! D90 D(16,26,35,38) -179.4449 -DE/DX = 0.0 ! ! D91 D(27,26,35,36) 177.643 -DE/DX = 0.0 ! ! D92 D(27,26,35,37) -62.0419 -DE/DX = 0.0 ! ! D93 D(27,26,35,38) 57.8139 -DE/DX = 0.0 ! ! D94 D(31,26,35,36) 60.1816 -DE/DX = 0.0 ! ! D95 D(31,26,35,37) -179.5033 -DE/DX = 0.0 ! ! D96 D(31,26,35,38) -59.6474 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003366 0.005829 0.041064 2 6 0 -0.128081 -0.221843 1.562491 3 1 0 0.844058 -0.301887 2.053816 4 1 0 -0.683471 0.580032 2.053816 5 1 0 -0.670641 -1.161585 1.723854 6 6 0 -1.432271 0.046984 -0.539416 7 1 0 -1.442289 0.128691 -1.631625 8 1 0 -1.971384 -0.869695 -0.271465 9 1 0 -1.991656 0.898087 -0.134741 10 6 0 0.756825 -1.216891 -0.539416 11 1 0 0.832594 -1.184713 -1.631625 12 1 0 1.773594 -1.275781 -0.134741 13 1 0 0.232514 -2.142116 -0.271465 14 6 0 0.750350 1.299645 -0.375663 15 6 0 0.893363 1.547349 -1.749601 16 6 0 1.535223 2.659085 -2.322726 17 6 0 2.068709 3.583108 -1.431846 18 6 0 1.965250 3.403914 -0.044954 19 6 0 1.305768 2.261657 0.497975 20 8 0 1.225486 2.122604 1.833036 21 1 0 1.678164 2.906665 2.240735 22 6 0 2.544736 4.407611 0.832147 23 8 0 2.525022 4.373467 2.066352 24 1 0 3.036819 5.259925 0.323838 25 1 0 2.582238 4.472567 -1.791269 26 6 0 1.658000 2.871739 -3.843229 27 6 0 1.001913 1.735364 -4.650144 28 1 0 1.467298 0.764875 -4.442977 29 1 0 -0.071248 1.653155 -4.442977 30 1 0 1.115506 1.932114 -5.721949 31 6 0 0.968007 4.200178 -4.234382 32 1 0 1.417957 5.058588 -3.723874 33 1 0 1.053993 4.373680 -5.314044 34 1 0 -0.097159 4.179855 -3.977062 35 6 0 3.153457 2.938408 -4.234382 36 1 0 3.671887 3.757281 -3.723874 37 1 0 3.668440 2.005786 -3.977062 38 1 0 3.260722 3.099624 -5.314044 39 1 0 0.468769 0.811932 -2.421667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543973 0.000000 3 H 2.202867 1.092182 0.000000 4 H 2.202867 1.092182 1.763838 0.000000 5 H 2.156136 1.097053 1.772645 1.772645 0.000000 6 C 1.549098 2.488210 3.468175 2.751308 2.676398 7 H 2.214249 3.471655 4.358354 3.789722 3.676885 8 H 2.182625 2.679715 3.695409 3.027765 2.399672 9 H 2.192520 2.758215 3.777697 2.569493 3.072736 10 C 1.549098 2.488210 2.751308 3.468175 2.676398 11 H 2.214249 3.471655 3.789722 4.358354 3.676885 12 H 2.192520 2.758215 2.569493 3.777697 3.072736 13 H 2.182625 2.679715 3.027765 3.695409 2.399672 14 C 1.551001 2.615914 2.911367 2.911367 3.533389 15 C 2.524848 3.891444 4.229431 4.229431 4.674325 16 C 3.869606 5.114805 5.329088 5.329088 5.986498 17 C 4.385434 5.316916 5.361231 5.361231 6.322547 18 C 3.924712 4.484643 4.403960 4.403960 5.560610 19 C 2.644575 3.058903 3.034069 3.034069 4.138545 20 O 3.030755 2.720619 2.464221 2.464221 3.793826 21 H 4.007287 3.675609 3.320463 3.320463 4.725961 22 C 5.143934 5.395294 5.154042 5.154042 6.492283 23 O 5.434777 5.330076 4.968373 4.968373 6.400498 24 H 6.073494 6.449856 6.223727 6.223727 7.545933 25 H 5.473552 6.374247 6.371920 6.371920 7.394659 26 C 5.102841 6.479363 6.746076 6.746076 7.258283 27 C 5.098609 6.610928 7.008451 7.008451 7.198444 28 H 4.777642 6.291620 6.613224 6.846042 6.805279 29 H 4.777642 6.291620 6.846042 6.613224 6.805279 30 H 6.177358 7.697344 8.094873 8.094873 8.258406 31 C 6.066509 7.372884 7.734688 7.441389 8.181335 32 H 6.458033 7.630127 7.902263 7.606258 8.528220 33 H 6.989930 8.354811 8.728709 8.467344 9.118417 34 H 5.794647 7.075490 7.572542 7.047977 7.833282 35 C 6.066509 7.372884 7.441389 7.734688 8.181335 36 H 6.458033 7.630127 7.606258 7.902263 8.528220 37 H 5.794647 7.075490 7.047977 7.572542 7.833282 38 H 6.989930 8.354811 8.467344 8.728709 9.118417 39 H 2.632764 4.159139 4.627244 4.627244 4.730578 6 7 8 9 10 6 C 0.000000 7 H 1.095307 0.000000 8 H 1.096696 1.768262 0.000000 9 H 1.095924 1.770434 1.773178 0.000000 10 C 2.527751 2.799931 2.763235 3.491567 0.000000 11 H 2.799931 2.626808 3.132341 3.815115 1.095307 12 H 3.491567 3.815115 3.769411 4.347736 1.095924 13 H 2.763235 3.132341 2.544842 3.769411 1.096696 14 C 2.521866 2.785002 3.482058 2.781706 2.521866 15 C 3.020632 2.735284 4.029114 3.369369 3.020632 16 C 4.336968 3.968135 5.381102 4.508577 4.336968 17 C 5.055439 4.929504 6.123422 5.037696 5.055439 18 C 4.801731 4.985573 5.814820 4.684478 4.801731 19 C 3.671214 4.078793 4.597513 3.623901 3.671214 20 O 4.123154 4.805891 4.858266 3.965046 4.123154 21 H 5.057847 5.696449 5.821618 4.810909 5.057847 22 C 6.059112 6.346313 7.033012 5.816398 6.059112 23 O 6.416280 6.887141 7.292037 6.109293 6.416280 24 H 6.920457 7.086312 7.937804 6.672443 6.920457 25 H 6.104851 5.923813 7.182273 6.036679 6.104851 26 C 5.333310 4.693324 6.318881 5.564905 5.333310 27 C 5.066948 4.203210 5.899124 5.481911 5.066948 28 H 4.915349 4.095622 5.647819 5.526572 4.435083 29 H 4.435083 3.479575 5.232285 4.776922 4.915349 30 H 6.074828 5.150282 6.861983 6.476153 6.074828 31 C 6.055009 5.400082 7.074486 6.039078 6.560641 32 H 6.586406 6.071441 7.651882 6.466614 7.068204 33 H 6.906438 6.149111 7.878673 6.941246 7.357980 34 H 5.539004 4.870563 6.537747 5.396531 6.455352 35 C 6.560641 5.982452 7.514676 6.887826 6.055009 36 H 7.068204 6.610519 8.073075 7.289210 6.586406 37 H 6.455352 5.928247 7.335357 6.930160 5.539004 38 H 7.357980 6.671204 8.279978 7.698014 6.906438 39 H 2.782439 2.177872 3.661364 3.360230 2.782439 11 12 13 14 15 11 H 0.000000 12 H 1.770434 0.000000 13 H 1.768262 1.773178 0.000000 14 C 2.785002 2.781706 3.482058 0.000000 15 C 2.735284 3.369369 4.029114 1.403394 0.000000 16 C 3.968135 4.508577 5.381102 2.501031 1.405850 17 C 4.929504 5.037696 6.123422 2.840387 2.372071 18 C 4.985573 4.684478 5.814820 2.452203 2.738904 19 C 4.078793 3.623901 4.597513 1.413223 2.394141 20 O 4.805891 3.965046 4.858266 2.404448 3.643695 21 H 5.696449 4.810909 5.821618 3.207630 4.287940 22 C 6.346313 5.816398 7.033012 3.786566 4.192082 23 O 6.887141 6.109293 7.292037 4.308281 5.021031 24 H 7.086312 6.672443 7.937804 4.626129 4.762014 25 H 5.923813 6.036679 7.182273 3.927746 3.378007 26 C 4.693324 5.564905 6.318881 3.913990 2.592674 27 C 4.203210 5.481911 5.899124 4.303989 2.908656 28 H 3.479575 4.776922 5.232285 4.164496 2.862855 29 H 4.095622 5.526572 5.647819 4.164496 2.862855 30 H 5.150282 6.476153 6.861983 5.395936 3.997117 31 C 5.982452 6.887826 7.514676 4.832202 3.635548 32 H 6.610519 7.289210 8.073075 5.077979 4.062235 33 H 6.671204 7.698014 8.279978 5.824903 4.551835 34 H 5.928247 6.930160 7.335357 4.688705 3.587869 35 C 5.400082 6.039078 7.074486 4.832202 3.635548 36 H 6.071441 6.466614 7.651882 5.077979 4.062235 37 H 4.870563 5.396531 6.537747 4.688705 3.587869 38 H 6.149111 6.941246 7.878673 5.824903 4.551835 39 H 2.177872 3.360230 3.661364 2.122094 1.082955 16 17 18 19 20 16 C 0.000000 17 C 1.389997 0.000000 18 C 2.434736 1.402243 0.000000 19 C 2.857787 2.460187 1.426338 0.000000 20 O 4.201679 3.674719 2.390785 1.344683 0.000000 21 H 4.572406 3.754724 2.356702 1.895238 0.992919 22 C 3.745622 2.456028 1.453450 2.500366 2.821960 23 O 4.814853 3.615284 2.389767 2.899333 2.609524 24 H 4.002932 2.613691 2.174637 3.466479 3.924461 25 H 2.160417 1.088133 2.138296 3.429014 4.527548 26 C 1.540203 2.547448 3.847662 4.397990 5.741799 27 C 2.560186 3.861302 4.991979 5.183863 6.498582 28 H 2.843960 4.167858 5.153163 5.165215 6.425748 29 H 2.843960 4.167858 5.153163 5.165215 6.425748 30 H 3.501338 4.694610 5.925921 6.231553 7.558187 31 C 2.520145 3.073520 4.379480 5.125149 6.418425 32 H 2.781112 2.802483 4.070864 5.065513 6.287790 33 H 3.481294 4.089757 5.434533 6.188990 7.495166 34 H 2.777453 3.394881 4.507449 5.066917 6.303881 35 C 2.520145 3.073520 4.379480 5.125149 6.418425 36 H 2.781112 2.802483 4.070864 5.065513 6.287790 37 H 2.777453 3.394881 4.507449 5.066917 6.303881 38 H 3.481294 4.089757 5.434533 6.188990 7.495166 39 H 2.135202 3.349474 3.821858 3.365498 4.515859 21 22 23 24 25 21 H 0.000000 22 C 2.233362 0.000000 23 O 1.702671 1.234834 0.000000 24 H 3.325398 1.107684 2.020915 0.000000 25 H 4.418875 2.624488 3.859318 2.302229 0.000000 26 C 6.084097 5.000434 6.158738 4.996901 2.761775 27 C 7.022355 6.291003 7.375009 6.426809 4.261792 28 H 7.021661 6.500564 7.517451 6.737314 4.692720 29 H 7.021661 6.500564 7.517451 6.737314 4.692720 30 H 8.041808 7.150312 8.282788 7.163611 4.904635 31 C 6.641132 5.310256 6.492578 5.116681 2.940873 32 H 6.346262 4.738220 5.934787 4.364084 2.331080 33 H 7.721166 6.324487 7.525568 6.041750 3.841257 34 H 6.590431 5.491810 6.590612 5.430112 3.470236 35 C 6.641132 5.310256 6.492578 5.116681 2.940873 36 H 6.346262 4.738220 5.934787 4.364084 2.331080 37 H 6.590431 5.491810 6.590612 5.430112 3.470236 38 H 7.721166 6.324487 7.525568 6.041750 3.841257 39 H 5.252479 5.275022 6.087284 5.823859 4.273687 26 27 28 29 30 26 C 0.000000 27 C 1.540426 0.000000 28 H 2.198850 1.096061 0.000000 29 H 2.198850 1.096061 1.776559 0.000000 30 H 2.169513 1.095619 1.766911 1.766911 0.000000 31 C 1.547204 2.499863 3.477658 2.758784 2.716381 32 H 2.203218 3.474893 4.353793 3.785738 3.722717 33 H 2.187224 2.721064 3.735379 3.070209 2.476170 34 H 2.193094 2.763428 3.785061 2.569429 3.093142 35 C 1.547204 2.499863 2.758784 3.477658 2.716381 36 H 2.203218 3.474893 3.785738 4.353793 3.722717 37 H 2.193094 2.763428 2.569429 3.785061 3.093142 38 H 2.187224 2.721064 3.070209 3.735379 2.476170 39 H 2.770905 2.470441 2.254987 2.254987 3.544706 31 32 33 34 35 31 C 0.000000 32 H 1.095418 0.000000 33 H 1.096889 1.769239 0.000000 34 H 1.095995 1.769704 1.774891 0.000000 35 C 2.523540 2.787067 2.762866 3.489113 0.000000 36 H 2.787067 2.602614 3.124413 3.801102 1.095418 37 H 3.489113 3.801102 3.772238 4.348139 1.095995 38 H 2.762866 3.124413 2.548111 3.772238 1.096889 39 H 3.874970 4.542113 4.625406 3.752658 3.874970 36 37 38 39 36 H 0.000000 37 H 1.769704 0.000000 38 H 1.769239 1.774891 0.000000 39 H 4.542113 3.752658 4.625406 0.000000 Stoichiometry C15H22O2 Framework group CS[SG(C11H6O2),X(C4H16)] Deg. of freedom 65 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578127 -2.552926 0.000000 2 6 0 -0.466754 -3.689621 0.000000 3 1 0 -1.110307 -3.659286 0.881919 4 1 0 -1.110307 -3.659286 -0.881919 5 1 0 0.067587 -4.647746 0.000000 6 6 0 1.454283 -2.739134 -1.263875 7 1 0 2.279431 -2.020542 -1.313404 8 1 0 1.890943 -3.745114 -1.272421 9 1 0 0.854580 -2.623729 -2.173868 10 6 0 1.454283 -2.739134 1.263875 11 1 0 2.279431 -2.020542 1.313404 12 1 0 0.854580 -2.623729 2.173868 13 1 0 1.890943 -3.745114 1.272421 14 6 0 -0.003402 -1.115070 0.000000 15 6 0 0.910520 -0.050053 0.000000 16 6 0 0.581192 1.316680 0.000000 17 6 0 -0.775683 1.618313 0.000000 18 6 0 -1.748142 0.608061 0.000000 19 6 0 -1.373386 -0.768164 0.000000 20 8 0 -2.333069 -1.710066 0.000000 21 1 0 -3.208535 -1.241614 0.000000 22 6 0 -3.150242 0.990987 0.000000 23 8 0 -4.103947 0.206600 0.000000 24 1 0 -3.348121 2.080853 0.000000 25 1 0 -1.117685 2.651303 0.000000 26 6 0 1.635924 2.439073 0.000000 27 6 0 3.075911 1.891947 0.000000 28 1 0 3.282674 1.284033 0.888279 29 1 0 3.282674 1.284033 -0.888279 30 1 0 3.786382 2.725980 0.000000 31 6 0 1.454283 3.315875 -1.261770 32 1 0 0.458910 3.771518 -1.301307 33 1 0 2.191687 4.127817 -1.274056 34 1 0 1.586168 2.722983 -2.174070 35 6 0 1.454283 3.315875 1.261770 36 1 0 0.458910 3.771518 1.301307 37 1 0 1.586168 2.722983 2.174070 38 1 0 2.191687 4.127817 1.274056 39 1 0 1.961148 -0.312680 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5432140 0.3769694 0.2469334 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16716 -19.15845 -10.28375 -10.26402 -10.21105 Alpha occ. eigenvalues -- -10.20608 -10.20411 -10.20141 -10.19965 -10.19893 Alpha occ. eigenvalues -- -10.19699 -10.18101 -10.18013 -10.18012 -10.17367 Alpha occ. eigenvalues -- -10.17367 -10.16146 -1.06762 -1.03955 -0.86969 Alpha occ. eigenvalues -- -0.82576 -0.81126 -0.75934 -0.73329 -0.69400 Alpha occ. eigenvalues -- -0.68929 -0.68318 -0.67804 -0.64980 -0.62135 Alpha occ. eigenvalues -- -0.60600 -0.56961 -0.53360 -0.52233 -0.49755 Alpha occ. eigenvalues -- -0.47679 -0.46953 -0.45557 -0.44513 -0.43963 Alpha occ. eigenvalues -- -0.43783 -0.43109 -0.42921 -0.42055 -0.41644 Alpha occ. eigenvalues -- -0.39769 -0.39234 -0.38660 -0.38405 -0.37876 Alpha occ. eigenvalues -- -0.37448 -0.37156 -0.36167 -0.35896 -0.34770 Alpha occ. eigenvalues -- -0.34607 -0.33271 -0.33091 -0.31789 -0.31750 Alpha occ. eigenvalues -- -0.31323 -0.26588 -0.25669 -0.21978 Alpha virt. eigenvalues -- -0.06498 0.00093 0.03715 0.06977 0.08970 Alpha virt. eigenvalues -- 0.10628 0.11538 0.12240 0.12514 0.13127 Alpha virt. eigenvalues -- 0.14039 0.14943 0.15112 0.15510 0.16113 Alpha virt. eigenvalues -- 0.16426 0.16947 0.17796 0.18191 0.18954 Alpha virt. eigenvalues -- 0.19711 0.20491 0.20787 0.20805 0.21532 Alpha virt. eigenvalues -- 0.21545 0.22276 0.22857 0.23582 0.23674 Alpha virt. eigenvalues -- 0.25478 0.25572 0.26959 0.27289 0.28027 Alpha virt. eigenvalues -- 0.32441 0.33383 0.36305 0.37202 0.38766 Alpha virt. eigenvalues -- 0.40262 0.48075 0.49004 0.49102 0.49324 Alpha virt. eigenvalues -- 0.49834 0.50387 0.51059 0.52250 0.52655 Alpha virt. eigenvalues -- 0.53368 0.54596 0.54711 0.55417 0.57939 Alpha virt. eigenvalues -- 0.58842 0.59823 0.60606 0.61366 0.62907 Alpha virt. eigenvalues -- 0.63527 0.64248 0.64765 0.65873 0.68407 Alpha virt. eigenvalues -- 0.69491 0.69954 0.70983 0.71487 0.73087 Alpha virt. eigenvalues -- 0.73760 0.75058 0.77031 0.80078 0.80288 Alpha virt. eigenvalues -- 0.80329 0.81523 0.82428 0.83036 0.83790 Alpha virt. eigenvalues -- 0.84227 0.85380 0.86929 0.88053 0.88598 Alpha virt. eigenvalues -- 0.89180 0.89712 0.89754 0.90852 0.91028 Alpha virt. eigenvalues -- 0.91501 0.92035 0.92732 0.92790 0.93337 Alpha virt. eigenvalues -- 0.93931 0.94954 0.96416 0.96624 0.98195 Alpha virt. eigenvalues -- 0.98267 0.98988 0.99008 0.99706 0.99959 Alpha virt. eigenvalues -- 1.00703 1.02243 1.03518 1.04398 1.05661 Alpha virt. eigenvalues -- 1.08083 1.10109 1.12952 1.15860 1.17490 Alpha virt. eigenvalues -- 1.20878 1.22502 1.22854 1.25315 1.28515 Alpha virt. eigenvalues -- 1.30559 1.30812 1.33130 1.33978 1.36042 Alpha virt. eigenvalues -- 1.41546 1.44852 1.45931 1.46598 1.50053 Alpha virt. eigenvalues -- 1.50267 1.50570 1.52584 1.55224 1.58803 Alpha virt. eigenvalues -- 1.62742 1.62776 1.64354 1.64958 1.66345 Alpha virt. eigenvalues -- 1.71918 1.72478 1.72737 1.72892 1.74624 Alpha virt. eigenvalues -- 1.75815 1.75845 1.76494 1.78586 1.80770 Alpha virt. eigenvalues -- 1.83255 1.85450 1.85752 1.85987 1.88149 Alpha virt. eigenvalues -- 1.88768 1.89331 1.91511 1.92162 1.95779 Alpha virt. eigenvalues -- 1.96284 1.98078 1.99479 2.01495 2.05209 Alpha virt. eigenvalues -- 2.07062 2.07471 2.07568 2.08953 2.11327 Alpha virt. eigenvalues -- 2.12969 2.13813 2.15469 2.16535 2.17750 Alpha virt. eigenvalues -- 2.22065 2.22221 2.22908 2.24250 2.25309 Alpha virt. eigenvalues -- 2.26073 2.27429 2.27888 2.28506 2.29077 Alpha virt. eigenvalues -- 2.30026 2.30055 2.31270 2.32662 2.32979 Alpha virt. eigenvalues -- 2.35440 2.40706 2.45011 2.45163 2.46005 Alpha virt. eigenvalues -- 2.51216 2.52712 2.54605 2.55998 2.57848 Alpha virt. eigenvalues -- 2.63915 2.64890 2.65688 2.67069 2.69737 Alpha virt. eigenvalues -- 2.70921 2.72006 2.75930 2.78799 2.81389 Alpha virt. eigenvalues -- 2.85994 2.92949 2.94933 2.96816 3.00431 Alpha virt. eigenvalues -- 3.10548 3.25310 3.41541 3.97272 4.03888 Alpha virt. eigenvalues -- 4.12594 4.14165 4.19390 4.20686 4.23596 Alpha virt. eigenvalues -- 4.30089 4.31126 4.32021 4.33086 4.38684 Alpha virt. eigenvalues -- 4.43673 4.51071 4.67750 4.70262 4.83740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.841482 0.377120 -0.023194 -0.023194 -0.025855 0.377908 2 C 0.377120 5.150944 0.369534 0.369534 0.351819 -0.065595 3 H -0.023194 0.369534 0.555628 -0.028159 -0.031212 0.005474 4 H -0.023194 0.369534 -0.028159 0.555628 -0.031212 -0.003761 5 H -0.025855 0.351819 -0.031212 -0.031212 0.611457 -0.007909 6 C 0.377908 -0.065595 0.005474 -0.003761 -0.007909 5.161872 7 H -0.027473 0.005797 -0.000197 -0.000027 0.000001 0.361971 8 H -0.030626 -0.005472 0.000023 -0.000237 0.005154 0.362805 9 H -0.029238 -0.004319 -0.000041 0.004050 -0.000209 0.368055 10 C 0.377908 -0.065595 -0.003761 0.005474 -0.007909 -0.058201 11 H -0.027473 0.005797 -0.000027 -0.000197 0.000001 -0.004936 12 H -0.029238 -0.004319 0.004050 -0.000041 -0.000209 0.005664 13 H -0.030626 -0.005472 -0.000237 0.000023 0.005154 -0.004357 14 C 0.348285 -0.032491 -0.006662 -0.006662 0.004758 -0.053818 15 C -0.051354 0.004975 -0.000092 -0.000092 -0.000130 -0.008740 16 C 0.005075 -0.000126 0.000010 0.000010 0.000001 0.000426 17 C 0.000482 -0.000016 -0.000006 -0.000006 0.000000 -0.000004 18 C 0.006025 0.000062 0.000009 0.000009 0.000009 -0.000199 19 C -0.036851 -0.011634 0.001883 0.001883 0.000300 0.000960 20 O -0.004234 -0.013015 0.002656 0.002656 0.000743 -0.000019 21 H -0.000028 0.000285 0.000113 0.000113 -0.000006 0.000001 22 C -0.000115 0.000008 0.000001 0.000001 0.000000 0.000002 23 O 0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 24 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 26 C -0.000110 0.000001 0.000000 0.000000 0.000000 0.000005 27 C -0.000014 0.000000 0.000000 0.000000 0.000000 -0.000028 28 H -0.000010 0.000000 0.000000 0.000000 0.000000 0.000004 29 H -0.000010 0.000000 0.000000 0.000000 0.000000 -0.000001 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 0.000001 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 39 H -0.008072 0.000148 -0.000003 -0.000003 -0.000007 0.000450 7 8 9 10 11 12 1 C -0.027473 -0.030626 -0.029238 0.377908 -0.027473 -0.029238 2 C 0.005797 -0.005472 -0.004319 -0.065595 0.005797 -0.004319 3 H -0.000197 0.000023 -0.000041 -0.003761 -0.000027 0.004050 4 H -0.000027 -0.000237 0.004050 0.005474 -0.000197 -0.000041 5 H 0.000001 0.005154 -0.000209 -0.007909 0.000001 -0.000209 6 C 0.361971 0.362805 0.368055 -0.058201 -0.004936 0.005664 7 H 0.585565 -0.029742 -0.030479 -0.004936 0.002755 -0.000051 8 H -0.029742 0.581822 -0.028840 -0.004357 -0.000071 -0.000050 9 H -0.030479 -0.028840 0.568633 0.005664 -0.000051 -0.000186 10 C -0.004936 -0.004357 0.005664 5.161872 0.361971 0.368055 11 H 0.002755 -0.000071 -0.000051 0.361971 0.585565 -0.030479 12 H -0.000051 -0.000050 -0.000186 0.368055 -0.030479 0.568633 13 H -0.000071 0.003146 -0.000050 0.362805 -0.029742 -0.028840 14 C -0.007999 0.005505 -0.002315 -0.053818 -0.007999 -0.002315 15 C 0.003806 0.000139 -0.000005 -0.008740 0.003806 -0.000005 16 C 0.000101 -0.000002 -0.000035 0.000426 0.000101 -0.000035 17 C -0.000002 0.000000 -0.000014 -0.000004 -0.000002 -0.000014 18 C 0.000004 0.000003 -0.000003 -0.000199 0.000004 -0.000003 19 C -0.000252 -0.000003 0.000664 0.000960 -0.000252 0.000664 20 O 0.000000 -0.000003 -0.000044 -0.000019 0.000000 -0.000044 21 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 23 O 0.000000 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 C -0.000001 0.000000 0.000001 0.000005 -0.000001 0.000001 27 C -0.000044 0.000000 0.000000 -0.000028 -0.000044 0.000000 28 H -0.000028 0.000000 0.000000 -0.000001 0.000362 -0.000001 29 H 0.000362 0.000000 -0.000001 0.000004 -0.000028 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 0.000000 0.000000 0.000000 0.000000 -0.000002 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 0.000001 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.003676 -0.000197 0.000027 0.000450 0.003676 0.000027 13 14 15 16 17 18 1 C -0.030626 0.348285 -0.051354 0.005075 0.000482 0.006025 2 C -0.005472 -0.032491 0.004975 -0.000126 -0.000016 0.000062 3 H -0.000237 -0.006662 -0.000092 0.000010 -0.000006 0.000009 4 H 0.000023 -0.006662 -0.000092 0.000010 -0.000006 0.000009 5 H 0.005154 0.004758 -0.000130 0.000001 0.000000 0.000009 6 C -0.004357 -0.053818 -0.008740 0.000426 -0.000004 -0.000199 7 H -0.000071 -0.007999 0.003806 0.000101 -0.000002 0.000004 8 H 0.003146 0.005505 0.000139 -0.000002 0.000000 0.000003 9 H -0.000050 -0.002315 -0.000005 -0.000035 -0.000014 -0.000003 10 C 0.362805 -0.053818 -0.008740 0.000426 -0.000004 -0.000199 11 H -0.029742 -0.007999 0.003806 0.000101 -0.000002 0.000004 12 H -0.028840 -0.002315 -0.000005 -0.000035 -0.000014 -0.000003 13 H 0.581822 0.005505 0.000139 -0.000002 0.000000 0.000003 14 C 0.005505 4.909681 0.472586 -0.012260 -0.042212 -0.058073 15 C 0.000139 0.472586 5.176915 0.506665 -0.055370 -0.043877 16 C -0.000002 -0.012260 0.506665 4.735349 0.493861 -0.011635 17 C 0.000000 -0.042212 -0.055370 0.493861 5.199518 0.441388 18 C 0.000003 -0.058073 -0.043877 -0.011635 0.441388 5.158586 19 C -0.000003 0.468164 -0.028793 -0.039734 -0.037186 0.408330 20 O -0.000003 -0.062038 0.003656 0.000132 0.004329 -0.061040 21 H 0.000000 0.004551 -0.000187 -0.000001 0.000623 -0.020225 22 C 0.000000 0.006260 0.000748 0.003846 -0.031414 0.311654 23 O 0.000000 0.000407 -0.000010 -0.000079 0.003369 -0.055556 24 H 0.000000 -0.000124 -0.000011 0.000193 0.002057 -0.108309 25 H 0.000000 0.000368 0.006186 -0.041825 0.345005 -0.048279 26 C 0.000000 0.005685 -0.045999 0.376859 -0.056453 0.004702 27 C 0.000000 0.000421 -0.009854 -0.044770 0.005912 -0.000185 28 H 0.000000 0.000113 0.001229 -0.006304 -0.000168 0.000003 29 H 0.000000 0.000113 0.001229 -0.006304 -0.000168 0.000003 30 H 0.000000 -0.000005 0.000435 0.004251 -0.000092 0.000002 31 C 0.000000 -0.000154 0.000941 -0.053781 -0.007481 0.000320 32 H 0.000000 0.000005 -0.000204 -0.008650 0.004280 0.000081 33 H 0.000000 0.000002 -0.000041 0.005419 0.000114 -0.000001 34 H 0.000000 -0.000007 0.000867 -0.002050 0.000016 -0.000049 35 C 0.000000 -0.000154 0.000941 -0.053781 -0.007481 0.000320 36 H 0.000000 0.000005 -0.000204 -0.008650 0.004280 0.000081 37 H 0.000000 -0.000007 0.000867 -0.002050 0.000016 -0.000049 38 H 0.000000 0.000002 -0.000041 0.005419 0.000114 -0.000001 39 H -0.000197 -0.058740 0.347200 -0.038787 0.007994 0.000151 19 20 21 22 23 24 1 C -0.036851 -0.004234 -0.000028 -0.000115 0.000001 0.000001 2 C -0.011634 -0.013015 0.000285 0.000008 0.000001 0.000000 3 H 0.001883 0.002656 0.000113 0.000001 0.000000 0.000000 4 H 0.001883 0.002656 0.000113 0.000001 0.000000 0.000000 5 H 0.000300 0.000743 -0.000006 0.000000 0.000000 0.000000 6 C 0.000960 -0.000019 0.000001 0.000002 0.000000 0.000000 7 H -0.000252 0.000000 0.000000 0.000000 0.000000 0.000000 8 H -0.000003 -0.000003 0.000000 0.000000 0.000000 0.000000 9 H 0.000664 -0.000044 0.000000 0.000000 0.000000 0.000000 10 C 0.000960 -0.000019 0.000001 0.000002 0.000000 0.000000 11 H -0.000252 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000664 -0.000044 0.000000 0.000000 0.000000 0.000000 13 H -0.000003 -0.000003 0.000000 0.000000 0.000000 0.000000 14 C 0.468164 -0.062038 0.004551 0.006260 0.000407 -0.000124 15 C -0.028793 0.003656 -0.000187 0.000748 -0.000010 -0.000011 16 C -0.039734 0.000132 -0.000001 0.003846 -0.000079 0.000193 17 C -0.037186 0.004329 0.000623 -0.031414 0.003369 0.002057 18 C 0.408330 -0.061040 -0.020225 0.311654 -0.055556 -0.108309 19 C 4.780918 0.311447 -0.019898 -0.035929 -0.004323 0.003596 20 O 0.311447 8.310888 0.202872 -0.007379 -0.036608 -0.000414 21 H -0.019898 0.202872 0.306933 -0.007627 0.086377 0.002384 22 C -0.035929 -0.007379 -0.007627 4.744894 0.457381 0.364413 23 O -0.004323 -0.036608 0.086377 0.457381 8.072110 -0.049512 24 H 0.003596 -0.000414 0.002384 0.364413 -0.049512 0.650154 25 H 0.003851 -0.000062 0.000007 -0.005307 0.000130 0.009514 26 C 0.000524 0.000001 0.000000 -0.000147 0.000000 0.000004 27 C 0.000003 0.000000 0.000000 0.000001 0.000000 0.000000 28 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 29 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000006 0.000000 0.000000 -0.000003 0.000000 -0.000002 32 H 0.000000 0.000000 0.000000 -0.000007 0.000000 -0.000003 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H -0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 0.000006 0.000000 0.000000 -0.000003 0.000000 -0.000002 36 H 0.000000 0.000000 0.000000 -0.000007 0.000000 -0.000003 37 H -0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.006450 -0.000059 0.000004 -0.000001 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000007 -0.000110 -0.000014 -0.000010 -0.000010 0.000000 2 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000005 -0.000028 0.000004 -0.000001 0.000000 7 H 0.000000 -0.000001 -0.000044 -0.000028 0.000362 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000001 0.000000 0.000000 -0.000001 0.000000 10 C 0.000000 0.000005 -0.000028 -0.000001 0.000004 0.000000 11 H 0.000000 -0.000001 -0.000044 0.000362 -0.000028 0.000000 12 H 0.000000 0.000001 0.000000 -0.000001 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000368 0.005685 0.000421 0.000113 0.000113 -0.000005 15 C 0.006186 -0.045999 -0.009854 0.001229 0.001229 0.000435 16 C -0.041825 0.376859 -0.044770 -0.006304 -0.006304 0.004251 17 C 0.345005 -0.056453 0.005912 -0.000168 -0.000168 -0.000092 18 C -0.048279 0.004702 -0.000185 0.000003 0.000003 0.000002 19 C 0.003851 0.000524 0.000003 -0.000004 -0.000004 0.000000 20 O -0.000062 0.000001 0.000000 0.000000 0.000000 0.000000 21 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.005307 -0.000147 0.000001 0.000000 0.000000 0.000000 23 O 0.000130 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.009514 0.000004 0.000000 0.000000 0.000000 0.000000 25 H 0.595654 -0.007115 0.000094 0.000000 0.000000 -0.000006 26 C -0.007115 4.844475 0.371592 -0.024255 -0.024255 -0.027365 27 C 0.000094 0.371592 5.172118 0.363076 0.363076 0.365863 28 H 0.000000 -0.024255 0.363076 0.575900 -0.033489 -0.029485 29 H 0.000000 -0.024255 0.363076 -0.033489 0.575900 -0.029485 30 H -0.000006 -0.027365 0.365863 -0.029485 -0.029485 0.574137 31 C 0.000903 0.375787 -0.063683 0.005935 -0.005164 -0.005579 32 H 0.003190 -0.027029 0.005767 -0.000194 -0.000032 -0.000037 33 H -0.000147 -0.029425 -0.005508 -0.000055 -0.000061 0.004297 34 H 0.000047 -0.028841 -0.005036 -0.000059 0.004361 -0.000125 35 C 0.000903 0.375787 -0.063683 -0.005164 0.005935 -0.005579 36 H 0.003190 -0.027029 0.005767 -0.000032 -0.000194 -0.000037 37 H 0.000047 -0.028841 -0.005036 0.004361 -0.000059 -0.000125 38 H -0.000147 -0.029425 -0.005508 -0.000061 -0.000055 0.004297 39 H -0.000206 -0.016622 0.009931 0.001677 0.001677 -0.000179 31 32 33 34 35 36 1 C 0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H -0.000002 0.000000 0.000000 0.000001 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C -0.000154 0.000005 0.000002 -0.000007 -0.000154 0.000005 15 C 0.000941 -0.000204 -0.000041 0.000867 0.000941 -0.000204 16 C -0.053781 -0.008650 0.005419 -0.002050 -0.053781 -0.008650 17 C -0.007481 0.004280 0.000114 0.000016 -0.007481 0.004280 18 C 0.000320 0.000081 -0.000001 -0.000049 0.000320 0.000081 19 C 0.000006 0.000000 0.000000 -0.000010 0.000006 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.000003 -0.000007 0.000000 0.000000 -0.000003 -0.000007 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000002 -0.000003 0.000000 0.000000 -0.000002 -0.000003 25 H 0.000903 0.003190 -0.000147 0.000047 0.000903 0.003190 26 C 0.375787 -0.027029 -0.029425 -0.028841 0.375787 -0.027029 27 C -0.063683 0.005767 -0.005508 -0.005036 -0.063683 0.005767 28 H 0.005935 -0.000194 -0.000055 -0.000059 -0.005164 -0.000032 29 H -0.005164 -0.000032 -0.000061 0.004361 0.005935 -0.000194 30 H -0.005579 -0.000037 0.004297 -0.000125 -0.005579 -0.000037 31 C 5.161655 0.365239 0.361076 0.367082 -0.061891 -0.004589 32 H 0.365239 0.577759 -0.029799 -0.029839 -0.004589 0.003057 33 H 0.361076 -0.029799 0.583490 -0.029136 -0.003898 -0.000134 34 H 0.367082 -0.029839 -0.029136 0.569011 0.005698 -0.000046 35 C -0.061891 -0.004589 -0.003898 0.005698 5.161655 0.365239 36 H -0.004589 0.003057 -0.000134 -0.000046 0.365239 0.577759 37 H 0.005698 -0.000046 -0.000062 -0.000189 0.367082 -0.029839 38 H -0.003898 -0.000134 0.003056 -0.000062 0.361076 -0.029799 39 H 0.000261 -0.000006 -0.000013 -0.000045 0.000261 -0.000006 37 38 39 1 C 0.000000 0.000000 -0.008072 2 C 0.000000 0.000000 0.000148 3 H 0.000000 0.000000 -0.000003 4 H 0.000000 0.000000 -0.000003 5 H 0.000000 0.000000 -0.000007 6 C 0.000000 0.000000 0.000450 7 H 0.000000 0.000000 0.003676 8 H 0.000000 0.000000 -0.000197 9 H 0.000000 0.000000 0.000027 10 C 0.000000 0.000000 0.000450 11 H 0.000001 0.000000 0.003676 12 H 0.000000 0.000000 0.000027 13 H 0.000000 0.000000 -0.000197 14 C -0.000007 0.000002 -0.058740 15 C 0.000867 -0.000041 0.347200 16 C -0.002050 0.005419 -0.038787 17 C 0.000016 0.000114 0.007994 18 C -0.000049 -0.000001 0.000151 19 C -0.000010 0.000000 0.006450 20 O 0.000000 0.000000 -0.000059 21 H 0.000000 0.000000 0.000004 22 C 0.000000 0.000000 -0.000001 23 O 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000047 -0.000147 -0.000206 26 C -0.028841 -0.029425 -0.016622 27 C -0.005036 -0.005508 0.009931 28 H 0.004361 -0.000061 0.001677 29 H -0.000059 -0.000055 0.001677 30 H -0.000125 0.004297 -0.000179 31 C 0.005698 -0.003898 0.000261 32 H -0.000046 -0.000134 -0.000006 33 H -0.000062 0.003056 -0.000013 34 H -0.000189 -0.000062 -0.000045 35 C 0.367082 0.361076 0.000261 36 H -0.029839 -0.029799 -0.000006 37 H 0.569011 -0.029136 -0.000045 38 H -0.029136 0.583490 -0.000013 39 H -0.000045 -0.000013 0.603044 Mulliken charges: 1 1 C 0.013420 2 C -0.427969 3 H 0.154210 4 H 0.154210 5 H 0.125261 6 C -0.438031 7 H 0.137265 8 H 0.141003 9 H 0.148736 10 C -0.438031 11 H 0.137265 12 H 0.148736 13 H 0.141003 14 C 0.175436 15 C -0.279584 16 C 0.192721 17 C -0.275265 18 C 0.075934 19 C 0.224278 20 O -0.654400 21 H 0.443709 22 C 0.198727 23 O -0.473689 24 H 0.126064 25 H 0.133998 26 C 0.017485 27 C -0.460202 28 H 0.146651 29 H 0.146651 30 H 0.144818 31 C -0.438680 32 H 0.141191 33 H 0.140827 34 H 0.148412 35 C -0.438680 36 H 0.141191 37 H 0.148412 38 H 0.140827 39 H 0.136094 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013420 2 C 0.005711 6 C -0.011027 10 C -0.011027 14 C 0.175436 15 C -0.143490 16 C 0.192721 17 C -0.141267 18 C 0.075934 19 C 0.224278 20 O -0.210691 22 C 0.324791 23 O -0.473689 26 C 0.017485 27 C -0.022083 31 C -0.008250 35 C -0.008250 Electronic spatial extent (au): = 4685.4762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7256 Y= 1.8761 Z= 0.0000 Tot= 3.3089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.3413 YY= -99.7514 ZZ= -105.2279 XY= -3.3764 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5677 YY= 6.0221 ZZ= 0.5456 XY= -3.3764 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.1212 YYY= 8.3816 ZZZ= 0.0000 XYY= -5.9275 XXY= 8.9253 XXZ= 0.0000 XZZ= -9.9555 YZZ= -4.6501 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2714.5177 YYYY= -3356.2708 ZZZZ= -464.4515 XXXY= -209.6396 XXXZ= 0.0000 YYYX= -252.4307 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -928.4455 XXZZ= -480.5836 YYZZ= -655.0393 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -70.1512 N-N= 1.259098512420D+03 E-N=-4.224812829929D+03 KE= 7.282628329215D+02 Symmetry A' KE= 6.272694495906D+02 Symmetry A" KE= 1.009933833308D+02 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C15H22O2\BESSELMAN\16-Nov-20 18\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C15H22O2 3,5-di-te rt-butylsalicylaldehyde\\0,1\C,0.0033656311,0.0058294452,0.0410639785\ C,-0.1280811594,-0.2218430753,1.5624908261\H,0.8440578186,-0.301886791 1,2.0538162519\H,-0.6834705361,0.5800321197,2.053816253\H,-0.670641453 4,-1.1615850666,1.7238535265\C,-1.4322711846,0.0469842558,-0.539415562 4\H,-1.442288575,0.1286906687,-1.6316248342\H,-1.9713839532,-0.8696952 452,-0.2714646381\H,-1.991655989,0.8980871303,-0.1347413834\C,0.756825 1449,-1.2168911051,-0.539415564\H,0.8325936683,-1.1847132129,-1.631624 8358\H,1.7735942579,-1.2757811232,-0.1347413861\H,0.2325137909,-2.1421 162068,-0.2714646396\C,0.7503501787,1.2996446288,-0.3756633668\C,0.893 3625087,1.5473492511,-1.7496008517\C,1.5352233121,2.6590847696,-2.3227 257236\C,2.0687085665,3.5831083299,-1.43184613\C,1.9652504555,3.403913 6244,-0.044953578\C,1.3057680988,2.2616566803,0.497974569\O,1.22548574 4,2.1226035619,1.8330364101\H,1.6781638446,2.9066650276,2.2407347163\C ,2.5447355223,4.4076111966,0.8321470979\O,2.5250223992,4.3734670645,2. 0663517124\H,3.0368192783,5.2599252603,0.3238381718\H,2.582237712,4.47 25668974,-1.7912692626\C,1.6579995314,2.8717394202,-3.8432286149\C,1.0 019128853,1.7353640212,-4.6501437357\H,1.4672976725,0.7648751421,-4.44 29766516\H,-0.0712475318,1.653154634,-4.4429766505\H,1.1155064398,1.93 21138294,-5.7219491907\C,0.968007418,4.2001779319,-4.2343823019\H,1.41 79571952,5.0585876526,-3.7238743316\H,1.0539926511,4.37368015,-5.31404 39266\H,-0.0971588738,4.1798552337,-3.9770622632\C,3.1534570865,2.9384 079718,-4.2343823034\H,3.6718868266,3.7572807673,-3.7238743332\H,3.668 440256,2.0057855525,-3.9770622659\H,3.2607217978,3.0996244773,-5.31404 39282\H,0.4687689124,0.8119315738,-2.4216670436\\Version=EM64L-G09RevD .01\State=1-A'\HF=-735.3059959\RMSD=4.986e-09\RMSF=3.271e-05\Dipole=-0 .0348034,-0.0602813,-1.2999532\Quadrupole=1.1589401,2.6655039,-3.82444 4,1.3047225,-1.9422107,-3.3640076\PG=CS [SG(C11H6O2),X(C4H16)]\\@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 52 minutes 22.5 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 16 08:04:33 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/313499/Gau-2669.chk" ----------------------------------------- C15H22O2 3,5-di-tert-butylsalicylaldehyde ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0033656311,0.0058294452,0.0410639785 C,0,-0.1280811594,-0.2218430753,1.5624908261 H,0,0.8440578186,-0.3018867911,2.0538162519 H,0,-0.6834705361,0.5800321197,2.053816253 H,0,-0.6706414534,-1.1615850666,1.7238535265 C,0,-1.4322711846,0.0469842558,-0.5394155624 H,0,-1.442288575,0.1286906687,-1.6316248342 H,0,-1.9713839532,-0.8696952452,-0.2714646381 H,0,-1.991655989,0.8980871303,-0.1347413834 C,0,0.7568251449,-1.2168911051,-0.539415564 H,0,0.8325936683,-1.1847132129,-1.6316248358 H,0,1.7735942579,-1.2757811232,-0.1347413861 H,0,0.2325137909,-2.1421162068,-0.2714646396 C,0,0.7503501787,1.2996446288,-0.3756633668 C,0,0.8933625087,1.5473492511,-1.7496008517 C,0,1.5352233121,2.6590847696,-2.3227257236 C,0,2.0687085665,3.5831083299,-1.43184613 C,0,1.9652504555,3.4039136244,-0.044953578 C,0,1.3057680988,2.2616566803,0.497974569 O,0,1.225485744,2.1226035619,1.8330364101 H,0,1.6781638446,2.9066650276,2.2407347163 C,0,2.5447355223,4.4076111966,0.8321470979 O,0,2.5250223992,4.3734670645,2.0663517124 H,0,3.0368192783,5.2599252603,0.3238381718 H,0,2.582237712,4.4725668974,-1.7912692626 C,0,1.6579995314,2.8717394202,-3.8432286149 C,0,1.0019128853,1.7353640212,-4.6501437357 H,0,1.4672976725,0.7648751421,-4.4429766516 H,0,-0.0712475318,1.653154634,-4.4429766505 H,0,1.1155064398,1.9321138294,-5.7219491907 C,0,0.968007418,4.2001779319,-4.2343823019 H,0,1.4179571952,5.0585876526,-3.7238743316 H,0,1.0539926511,4.37368015,-5.3140439266 H,0,-0.0971588738,4.1798552337,-3.9770622632 C,0,3.1534570865,2.9384079718,-4.2343823034 H,0,3.6718868266,3.7572807673,-3.7238743332 H,0,3.668440256,2.0057855525,-3.9770622659 H,0,3.2607217978,3.0996244773,-5.3140439282 H,0,0.4687689124,0.8119315738,-2.4216670436 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.544 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5491 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5491 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.551 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0922 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0922 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0971 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0953 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0967 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0959 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0953 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0959 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0967 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.4034 calculate D2E/DX2 analytically ! ! R15 R(14,19) 1.4132 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4058 calculate D2E/DX2 analytically ! ! R17 R(15,39) 1.083 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.39 calculate D2E/DX2 analytically ! ! R19 R(16,26) 1.5402 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.4022 calculate D2E/DX2 analytically ! ! R21 R(17,25) 1.0881 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.4263 calculate D2E/DX2 analytically ! ! R23 R(18,22) 1.4535 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.3447 calculate D2E/DX2 analytically ! ! R25 R(20,21) 0.9929 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.2348 calculate D2E/DX2 analytically ! ! R27 R(22,24) 1.1077 calculate D2E/DX2 analytically ! ! R28 R(26,27) 1.5404 calculate D2E/DX2 analytically ! ! R29 R(26,31) 1.5472 calculate D2E/DX2 analytically ! ! R30 R(26,35) 1.5472 calculate D2E/DX2 analytically ! ! R31 R(27,28) 1.0961 calculate D2E/DX2 analytically ! ! R32 R(27,29) 1.0961 calculate D2E/DX2 analytically ! ! R33 R(27,30) 1.0956 calculate D2E/DX2 analytically ! ! R34 R(31,32) 1.0954 calculate D2E/DX2 analytically ! ! R35 R(31,33) 1.0969 calculate D2E/DX2 analytically ! ! R36 R(31,34) 1.096 calculate D2E/DX2 analytically ! ! R37 R(35,36) 1.0954 calculate D2E/DX2 analytically ! ! R38 R(35,37) 1.096 calculate D2E/DX2 analytically ! ! R39 R(35,38) 1.0969 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.1136 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 107.1136 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 115.3895 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.3486 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 108.8745 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 108.8745 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.2294 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.2294 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 108.2617 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.7015 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.135 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.135 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 112.5891 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 109.9874 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 110.812 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.5472 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.7948 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.9388 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 112.5891 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 110.812 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 109.9874 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 107.7948 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 107.5472 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 107.9388 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 117.3457 calculate D2E/DX2 analytically ! ! A26 A(1,14,19) 126.2301 calculate D2E/DX2 analytically ! ! A27 A(15,14,19) 116.4241 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 125.8185 calculate D2E/DX2 analytically ! ! A29 A(14,15,39) 116.5991 calculate D2E/DX2 analytically ! ! A30 A(16,15,39) 117.5825 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 116.0808 calculate D2E/DX2 analytically ! ! A32 A(15,16,26) 123.2324 calculate D2E/DX2 analytically ! ! A33 A(17,16,26) 120.6869 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 121.375 calculate D2E/DX2 analytically ! ! A35 A(16,17,25) 120.8517 calculate D2E/DX2 analytically ! ! A36 A(18,17,25) 117.7733 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 120.8592 calculate D2E/DX2 analytically ! ! A38 A(17,18,22) 118.6326 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 120.5082 calculate D2E/DX2 analytically ! ! A40 A(14,19,18) 119.4424 calculate D2E/DX2 analytically ! ! A41 A(14,19,20) 121.3261 calculate D2E/DX2 analytically ! ! A42 A(18,19,20) 119.2315 calculate D2E/DX2 analytically ! ! A43 A(19,20,21) 107.385 calculate D2E/DX2 analytically ! ! A44 A(18,22,23) 125.2885 calculate D2E/DX2 analytically ! ! A45 A(18,22,24) 115.5661 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 119.1454 calculate D2E/DX2 analytically ! ! A47 A(16,26,27) 112.4155 calculate D2E/DX2 analytically ! ! A48 A(16,26,31) 109.4253 calculate D2E/DX2 analytically ! ! A49 A(16,26,35) 109.4253 calculate D2E/DX2 analytically ! ! A50 A(27,26,31) 108.121 calculate D2E/DX2 analytically ! ! A51 A(27,26,35) 108.121 calculate D2E/DX2 analytically ! ! A52 A(31,26,35) 109.2769 calculate D2E/DX2 analytically ! ! A53 A(26,27,28) 111.9215 calculate D2E/DX2 analytically ! ! A54 A(26,27,29) 111.9215 calculate D2E/DX2 analytically ! ! A55 A(26,27,30) 109.6216 calculate D2E/DX2 analytically ! ! A56 A(28,27,29) 108.2757 calculate D2E/DX2 analytically ! ! A57 A(28,27,30) 107.4507 calculate D2E/DX2 analytically ! ! A58 A(29,27,30) 107.4507 calculate D2E/DX2 analytically ! ! A59 A(26,31,32) 111.8287 calculate D2E/DX2 analytically ! ! A60 A(26,31,33) 110.4687 calculate D2E/DX2 analytically ! ! A61 A(26,31,34) 110.986 calculate D2E/DX2 analytically ! ! A62 A(32,31,33) 107.6119 calculate D2E/DX2 analytically ! ! A63 A(32,31,34) 107.717 calculate D2E/DX2 analytically ! ! A64 A(33,31,34) 108.072 calculate D2E/DX2 analytically ! ! A65 A(26,35,36) 111.8287 calculate D2E/DX2 analytically ! ! A66 A(26,35,37) 110.986 calculate D2E/DX2 analytically ! ! A67 A(26,35,38) 110.4687 calculate D2E/DX2 analytically ! ! A68 A(36,35,37) 107.717 calculate D2E/DX2 analytically ! ! A69 A(36,35,38) 107.6119 calculate D2E/DX2 analytically ! ! A70 A(37,35,38) 108.072 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 177.8848 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.6571 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 58.6138 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 60.6571 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) -177.8848 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -58.6138 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -60.729 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 60.729 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -175.596 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -55.6759 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 63.5905 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -59.8458 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 60.0744 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 179.3408 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) 58.9962 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 178.9163 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) -61.8173 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 175.596 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -63.5905 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 55.6759 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 59.8458 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) -179.3408 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -60.0744 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -58.9962 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 61.8173 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) -178.9163 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) 180.0 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,19) 0.0 calculate D2E/DX2 analytically ! ! D30 D(6,1,14,15) -59.5692 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,19) 120.4308 calculate D2E/DX2 analytically ! ! D32 D(10,1,14,15) 59.5692 calculate D2E/DX2 analytically ! ! D33 D(10,1,14,19) -120.4308 calculate D2E/DX2 analytically ! ! D34 D(1,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D35 D(1,14,15,39) 0.0 calculate D2E/DX2 analytically ! ! D36 D(19,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D37 D(19,14,15,39) 180.0 calculate D2E/DX2 analytically ! ! D38 D(1,14,19,18) 180.0 calculate D2E/DX2 analytically ! ! D39 D(1,14,19,20) 0.0 calculate D2E/DX2 analytically ! ! D40 D(15,14,19,18) 0.0 calculate D2E/DX2 analytically ! ! D41 D(15,14,19,20) 180.0 calculate D2E/DX2 analytically ! ! D42 D(14,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D43 D(14,15,16,26) 180.0 calculate D2E/DX2 analytically ! ! D44 D(39,15,16,17) -180.0 calculate D2E/DX2 analytically ! ! D45 D(39,15,16,26) 0.0 calculate D2E/DX2 analytically ! ! D46 D(15,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D47 D(15,16,17,25) 180.0 calculate D2E/DX2 analytically ! ! D48 D(26,16,17,18) 180.0 calculate D2E/DX2 analytically ! ! D49 D(26,16,17,25) 0.0 calculate D2E/DX2 analytically ! ! D50 D(15,16,26,27) 0.0 calculate D2E/DX2 analytically ! ! D51 D(15,16,26,31) 120.1469 calculate D2E/DX2 analytically ! ! D52 D(15,16,26,35) -120.1469 calculate D2E/DX2 analytically ! ! D53 D(17,16,26,27) 180.0 calculate D2E/DX2 analytically ! ! D54 D(17,16,26,31) -59.8531 calculate D2E/DX2 analytically ! ! D55 D(17,16,26,35) 59.8531 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.0 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,22) 180.0 calculate D2E/DX2 analytically ! ! D58 D(25,17,18,19) 180.0 calculate D2E/DX2 analytically ! ! D59 D(25,17,18,22) 0.0 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,14) 0.0 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,20) 180.0 calculate D2E/DX2 analytically ! ! D62 D(22,18,19,14) 180.0 calculate D2E/DX2 analytically ! ! D63 D(22,18,19,20) 0.0 calculate D2E/DX2 analytically ! ! D64 D(17,18,22,23) 180.0 calculate D2E/DX2 analytically ! ! D65 D(17,18,22,24) 0.0 calculate D2E/DX2 analytically ! ! D66 D(19,18,22,23) 0.0 calculate D2E/DX2 analytically ! ! D67 D(19,18,22,24) 180.0 calculate D2E/DX2 analytically ! ! D68 D(14,19,20,21) 180.0 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,21) 0.0 calculate D2E/DX2 analytically ! ! D70 D(16,26,27,28) -60.8789 calculate D2E/DX2 analytically ! ! D71 D(16,26,27,29) 60.8789 calculate D2E/DX2 analytically ! ! D72 D(16,26,27,30) 180.0 calculate D2E/DX2 analytically ! ! D73 D(31,26,27,28) 178.2223 calculate D2E/DX2 analytically ! ! D74 D(31,26,27,29) -60.0199 calculate D2E/DX2 analytically ! ! D75 D(31,26,27,30) 59.1012 calculate D2E/DX2 analytically ! ! D76 D(35,26,27,28) 60.0199 calculate D2E/DX2 analytically ! ! D77 D(35,26,27,29) -178.2223 calculate D2E/DX2 analytically ! ! D78 D(35,26,27,30) -59.1012 calculate D2E/DX2 analytically ! ! D79 D(16,26,31,32) 59.6158 calculate D2E/DX2 analytically ! ! D80 D(16,26,31,33) 179.4449 calculate D2E/DX2 analytically ! ! D81 D(16,26,31,34) -60.6993 calculate D2E/DX2 analytically ! ! D82 D(27,26,31,32) -177.643 calculate D2E/DX2 analytically ! ! D83 D(27,26,31,33) -57.8139 calculate D2E/DX2 analytically ! ! D84 D(27,26,31,34) 62.0419 calculate D2E/DX2 analytically ! ! D85 D(35,26,31,32) -60.1816 calculate D2E/DX2 analytically ! ! D86 D(35,26,31,33) 59.6474 calculate D2E/DX2 analytically ! ! D87 D(35,26,31,34) 179.5033 calculate D2E/DX2 analytically ! ! D88 D(16,26,35,36) -59.6158 calculate D2E/DX2 analytically ! ! D89 D(16,26,35,37) 60.6993 calculate D2E/DX2 analytically ! ! D90 D(16,26,35,38) -179.4449 calculate D2E/DX2 analytically ! ! D91 D(27,26,35,36) 177.643 calculate D2E/DX2 analytically ! ! D92 D(27,26,35,37) -62.0419 calculate D2E/DX2 analytically ! ! D93 D(27,26,35,38) 57.8139 calculate D2E/DX2 analytically ! ! D94 D(31,26,35,36) 60.1816 calculate D2E/DX2 analytically ! ! D95 D(31,26,35,37) -179.5033 calculate D2E/DX2 analytically ! ! D96 D(31,26,35,38) -59.6474 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.003366 0.005829 0.041064 2 6 0 -0.128081 -0.221843 1.562491 3 1 0 0.844058 -0.301887 2.053816 4 1 0 -0.683471 0.580032 2.053816 5 1 0 -0.670641 -1.161585 1.723854 6 6 0 -1.432271 0.046984 -0.539416 7 1 0 -1.442289 0.128691 -1.631625 8 1 0 -1.971384 -0.869695 -0.271465 9 1 0 -1.991656 0.898087 -0.134741 10 6 0 0.756825 -1.216891 -0.539416 11 1 0 0.832594 -1.184713 -1.631625 12 1 0 1.773594 -1.275781 -0.134741 13 1 0 0.232514 -2.142116 -0.271465 14 6 0 0.750350 1.299645 -0.375663 15 6 0 0.893363 1.547349 -1.749601 16 6 0 1.535223 2.659085 -2.322726 17 6 0 2.068709 3.583108 -1.431846 18 6 0 1.965250 3.403914 -0.044954 19 6 0 1.305768 2.261657 0.497975 20 8 0 1.225486 2.122604 1.833036 21 1 0 1.678164 2.906665 2.240735 22 6 0 2.544736 4.407611 0.832147 23 8 0 2.525022 4.373467 2.066352 24 1 0 3.036819 5.259925 0.323838 25 1 0 2.582238 4.472567 -1.791269 26 6 0 1.658000 2.871739 -3.843229 27 6 0 1.001913 1.735364 -4.650144 28 1 0 1.467298 0.764875 -4.442977 29 1 0 -0.071248 1.653155 -4.442977 30 1 0 1.115506 1.932114 -5.721949 31 6 0 0.968007 4.200178 -4.234382 32 1 0 1.417957 5.058588 -3.723874 33 1 0 1.053993 4.373680 -5.314044 34 1 0 -0.097159 4.179855 -3.977062 35 6 0 3.153457 2.938408 -4.234382 36 1 0 3.671887 3.757281 -3.723874 37 1 0 3.668440 2.005786 -3.977062 38 1 0 3.260722 3.099624 -5.314044 39 1 0 0.468769 0.811932 -2.421667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543973 0.000000 3 H 2.202867 1.092182 0.000000 4 H 2.202867 1.092182 1.763838 0.000000 5 H 2.156136 1.097053 1.772645 1.772645 0.000000 6 C 1.549098 2.488210 3.468175 2.751308 2.676398 7 H 2.214249 3.471655 4.358354 3.789722 3.676885 8 H 2.182625 2.679715 3.695409 3.027765 2.399672 9 H 2.192520 2.758215 3.777697 2.569493 3.072736 10 C 1.549098 2.488210 2.751308 3.468175 2.676398 11 H 2.214249 3.471655 3.789722 4.358354 3.676885 12 H 2.192520 2.758215 2.569493 3.777697 3.072736 13 H 2.182625 2.679715 3.027765 3.695409 2.399672 14 C 1.551001 2.615914 2.911367 2.911367 3.533389 15 C 2.524848 3.891444 4.229431 4.229431 4.674325 16 C 3.869606 5.114805 5.329088 5.329088 5.986498 17 C 4.385434 5.316916 5.361231 5.361231 6.322547 18 C 3.924712 4.484643 4.403960 4.403960 5.560610 19 C 2.644575 3.058903 3.034069 3.034069 4.138545 20 O 3.030755 2.720619 2.464221 2.464221 3.793826 21 H 4.007287 3.675609 3.320463 3.320463 4.725961 22 C 5.143934 5.395294 5.154042 5.154042 6.492283 23 O 5.434777 5.330076 4.968373 4.968373 6.400498 24 H 6.073494 6.449856 6.223727 6.223727 7.545933 25 H 5.473552 6.374247 6.371920 6.371920 7.394659 26 C 5.102841 6.479363 6.746076 6.746076 7.258283 27 C 5.098609 6.610928 7.008451 7.008451 7.198444 28 H 4.777642 6.291620 6.613224 6.846042 6.805279 29 H 4.777642 6.291620 6.846042 6.613224 6.805279 30 H 6.177358 7.697344 8.094873 8.094873 8.258406 31 C 6.066509 7.372884 7.734688 7.441389 8.181335 32 H 6.458033 7.630127 7.902263 7.606258 8.528220 33 H 6.989930 8.354811 8.728709 8.467344 9.118417 34 H 5.794647 7.075490 7.572542 7.047977 7.833282 35 C 6.066509 7.372884 7.441389 7.734688 8.181335 36 H 6.458033 7.630127 7.606258 7.902263 8.528220 37 H 5.794647 7.075490 7.047977 7.572542 7.833282 38 H 6.989930 8.354811 8.467344 8.728709 9.118417 39 H 2.632764 4.159139 4.627244 4.627244 4.730578 6 7 8 9 10 6 C 0.000000 7 H 1.095307 0.000000 8 H 1.096696 1.768262 0.000000 9 H 1.095924 1.770434 1.773178 0.000000 10 C 2.527751 2.799931 2.763235 3.491567 0.000000 11 H 2.799931 2.626808 3.132341 3.815115 1.095307 12 H 3.491567 3.815115 3.769411 4.347736 1.095924 13 H 2.763235 3.132341 2.544842 3.769411 1.096696 14 C 2.521866 2.785002 3.482058 2.781706 2.521866 15 C 3.020632 2.735284 4.029114 3.369369 3.020632 16 C 4.336968 3.968135 5.381102 4.508577 4.336968 17 C 5.055439 4.929504 6.123422 5.037696 5.055439 18 C 4.801731 4.985573 5.814820 4.684478 4.801731 19 C 3.671214 4.078793 4.597513 3.623901 3.671214 20 O 4.123154 4.805891 4.858266 3.965046 4.123154 21 H 5.057847 5.696449 5.821618 4.810909 5.057847 22 C 6.059112 6.346313 7.033012 5.816398 6.059112 23 O 6.416280 6.887141 7.292037 6.109293 6.416280 24 H 6.920457 7.086312 7.937804 6.672443 6.920457 25 H 6.104851 5.923813 7.182273 6.036679 6.104851 26 C 5.333310 4.693324 6.318881 5.564905 5.333310 27 C 5.066948 4.203210 5.899124 5.481911 5.066948 28 H 4.915349 4.095622 5.647819 5.526572 4.435083 29 H 4.435083 3.479575 5.232285 4.776922 4.915349 30 H 6.074828 5.150282 6.861983 6.476153 6.074828 31 C 6.055009 5.400082 7.074486 6.039078 6.560641 32 H 6.586406 6.071441 7.651882 6.466614 7.068204 33 H 6.906438 6.149111 7.878673 6.941246 7.357980 34 H 5.539004 4.870563 6.537747 5.396531 6.455352 35 C 6.560641 5.982452 7.514676 6.887826 6.055009 36 H 7.068204 6.610519 8.073075 7.289210 6.586406 37 H 6.455352 5.928247 7.335357 6.930160 5.539004 38 H 7.357980 6.671204 8.279978 7.698014 6.906438 39 H 2.782439 2.177872 3.661364 3.360230 2.782439 11 12 13 14 15 11 H 0.000000 12 H 1.770434 0.000000 13 H 1.768262 1.773178 0.000000 14 C 2.785002 2.781706 3.482058 0.000000 15 C 2.735284 3.369369 4.029114 1.403394 0.000000 16 C 3.968135 4.508577 5.381102 2.501031 1.405850 17 C 4.929504 5.037696 6.123422 2.840387 2.372071 18 C 4.985573 4.684478 5.814820 2.452203 2.738904 19 C 4.078793 3.623901 4.597513 1.413223 2.394141 20 O 4.805891 3.965046 4.858266 2.404448 3.643695 21 H 5.696449 4.810909 5.821618 3.207630 4.287940 22 C 6.346313 5.816398 7.033012 3.786566 4.192082 23 O 6.887141 6.109293 7.292037 4.308281 5.021031 24 H 7.086312 6.672443 7.937804 4.626129 4.762014 25 H 5.923813 6.036679 7.182273 3.927746 3.378007 26 C 4.693324 5.564905 6.318881 3.913990 2.592674 27 C 4.203210 5.481911 5.899124 4.303989 2.908656 28 H 3.479575 4.776922 5.232285 4.164496 2.862855 29 H 4.095622 5.526572 5.647819 4.164496 2.862855 30 H 5.150282 6.476153 6.861983 5.395936 3.997117 31 C 5.982452 6.887826 7.514676 4.832202 3.635548 32 H 6.610519 7.289210 8.073075 5.077979 4.062235 33 H 6.671204 7.698014 8.279978 5.824903 4.551835 34 H 5.928247 6.930160 7.335357 4.688705 3.587869 35 C 5.400082 6.039078 7.074486 4.832202 3.635548 36 H 6.071441 6.466614 7.651882 5.077979 4.062235 37 H 4.870563 5.396531 6.537747 4.688705 3.587869 38 H 6.149111 6.941246 7.878673 5.824903 4.551835 39 H 2.177872 3.360230 3.661364 2.122094 1.082955 16 17 18 19 20 16 C 0.000000 17 C 1.389997 0.000000 18 C 2.434736 1.402243 0.000000 19 C 2.857787 2.460187 1.426338 0.000000 20 O 4.201679 3.674719 2.390785 1.344683 0.000000 21 H 4.572406 3.754724 2.356702 1.895238 0.992919 22 C 3.745622 2.456028 1.453450 2.500366 2.821960 23 O 4.814853 3.615284 2.389767 2.899333 2.609524 24 H 4.002932 2.613691 2.174637 3.466479 3.924461 25 H 2.160417 1.088133 2.138296 3.429014 4.527548 26 C 1.540203 2.547448 3.847662 4.397990 5.741799 27 C 2.560186 3.861302 4.991979 5.183863 6.498582 28 H 2.843960 4.167858 5.153163 5.165215 6.425748 29 H 2.843960 4.167858 5.153163 5.165215 6.425748 30 H 3.501338 4.694610 5.925921 6.231553 7.558187 31 C 2.520145 3.073520 4.379480 5.125149 6.418425 32 H 2.781112 2.802483 4.070864 5.065513 6.287790 33 H 3.481294 4.089757 5.434533 6.188990 7.495166 34 H 2.777453 3.394881 4.507449 5.066917 6.303881 35 C 2.520145 3.073520 4.379480 5.125149 6.418425 36 H 2.781112 2.802483 4.070864 5.065513 6.287790 37 H 2.777453 3.394881 4.507449 5.066917 6.303881 38 H 3.481294 4.089757 5.434533 6.188990 7.495166 39 H 2.135202 3.349474 3.821858 3.365498 4.515859 21 22 23 24 25 21 H 0.000000 22 C 2.233362 0.000000 23 O 1.702671 1.234834 0.000000 24 H 3.325398 1.107684 2.020915 0.000000 25 H 4.418875 2.624488 3.859318 2.302229 0.000000 26 C 6.084097 5.000434 6.158738 4.996901 2.761775 27 C 7.022355 6.291003 7.375009 6.426809 4.261792 28 H 7.021661 6.500564 7.517451 6.737314 4.692720 29 H 7.021661 6.500564 7.517451 6.737314 4.692720 30 H 8.041808 7.150312 8.282788 7.163611 4.904635 31 C 6.641132 5.310256 6.492578 5.116681 2.940873 32 H 6.346262 4.738220 5.934787 4.364084 2.331080 33 H 7.721166 6.324487 7.525568 6.041750 3.841257 34 H 6.590431 5.491810 6.590612 5.430112 3.470236 35 C 6.641132 5.310256 6.492578 5.116681 2.940873 36 H 6.346262 4.738220 5.934787 4.364084 2.331080 37 H 6.590431 5.491810 6.590612 5.430112 3.470236 38 H 7.721166 6.324487 7.525568 6.041750 3.841257 39 H 5.252479 5.275022 6.087284 5.823859 4.273687 26 27 28 29 30 26 C 0.000000 27 C 1.540426 0.000000 28 H 2.198850 1.096061 0.000000 29 H 2.198850 1.096061 1.776559 0.000000 30 H 2.169513 1.095619 1.766911 1.766911 0.000000 31 C 1.547204 2.499863 3.477658 2.758784 2.716381 32 H 2.203218 3.474893 4.353793 3.785738 3.722717 33 H 2.187224 2.721064 3.735379 3.070209 2.476170 34 H 2.193094 2.763428 3.785061 2.569429 3.093142 35 C 1.547204 2.499863 2.758784 3.477658 2.716381 36 H 2.203218 3.474893 3.785738 4.353793 3.722717 37 H 2.193094 2.763428 2.569429 3.785061 3.093142 38 H 2.187224 2.721064 3.070209 3.735379 2.476170 39 H 2.770905 2.470441 2.254987 2.254987 3.544706 31 32 33 34 35 31 C 0.000000 32 H 1.095418 0.000000 33 H 1.096889 1.769239 0.000000 34 H 1.095995 1.769704 1.774891 0.000000 35 C 2.523540 2.787067 2.762866 3.489113 0.000000 36 H 2.787067 2.602614 3.124413 3.801102 1.095418 37 H 3.489113 3.801102 3.772238 4.348139 1.095995 38 H 2.762866 3.124413 2.548111 3.772238 1.096889 39 H 3.874970 4.542113 4.625406 3.752658 3.874970 36 37 38 39 36 H 0.000000 37 H 1.769704 0.000000 38 H 1.769239 1.774891 0.000000 39 H 4.542113 3.752658 4.625406 0.000000 Stoichiometry C15H22O2 Framework group CS[SG(C11H6O2),X(C4H16)] Deg. of freedom 65 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578127 -2.552926 0.000000 2 6 0 -0.466754 -3.689621 0.000000 3 1 0 -1.110307 -3.659286 0.881919 4 1 0 -1.110307 -3.659286 -0.881919 5 1 0 0.067587 -4.647746 0.000000 6 6 0 1.454283 -2.739134 -1.263875 7 1 0 2.279431 -2.020542 -1.313404 8 1 0 1.890943 -3.745114 -1.272421 9 1 0 0.854580 -2.623729 -2.173868 10 6 0 1.454283 -2.739134 1.263875 11 1 0 2.279431 -2.020542 1.313404 12 1 0 0.854580 -2.623729 2.173868 13 1 0 1.890943 -3.745114 1.272421 14 6 0 -0.003402 -1.115070 0.000000 15 6 0 0.910520 -0.050053 0.000000 16 6 0 0.581192 1.316680 0.000000 17 6 0 -0.775683 1.618313 0.000000 18 6 0 -1.748142 0.608061 0.000000 19 6 0 -1.373386 -0.768164 0.000000 20 8 0 -2.333069 -1.710066 0.000000 21 1 0 -3.208535 -1.241614 0.000000 22 6 0 -3.150242 0.990987 0.000000 23 8 0 -4.103947 0.206600 0.000000 24 1 0 -3.348121 2.080853 0.000000 25 1 0 -1.117685 2.651303 0.000000 26 6 0 1.635924 2.439073 0.000000 27 6 0 3.075911 1.891947 0.000000 28 1 0 3.282674 1.284033 0.888279 29 1 0 3.282674 1.284033 -0.888279 30 1 0 3.786382 2.725980 0.000000 31 6 0 1.454283 3.315875 -1.261770 32 1 0 0.458910 3.771518 -1.301307 33 1 0 2.191687 4.127817 -1.274056 34 1 0 1.586168 2.722983 -2.174070 35 6 0 1.454283 3.315875 1.261770 36 1 0 0.458910 3.771518 1.301307 37 1 0 1.586168 2.722983 2.174070 38 1 0 2.191687 4.127817 1.274056 39 1 0 1.961148 -0.312680 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5432140 0.3769694 0.2469334 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 299 basis functions, 564 primitive gaussians, 299 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1259.0985124200 Hartrees. NAtoms= 39 NActive= 39 NUniq= 29 SFac= 1.81D+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= 299 RedAO= T EigKep= 4.60D-04 NBF= 201 98 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 201 98 Initial guess from the checkpoint file: "/scratch/webmo-13362/313499/Gau-2669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (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') 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) = -735.305995943 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 299 NBasis= 299 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 299 NOA= 64 NOB= 64 NVA= 235 NVB= 235 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 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=111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 90. 90 vectors produced by pass 0 Test12= 1.67D-14 1.11D-09 XBig12= 2.40D+02 9.63D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.67D-14 1.11D-09 XBig12= 4.85D+01 1.01D+00. 90 vectors produced by pass 2 Test12= 1.67D-14 1.11D-09 XBig12= 5.26D-01 7.46D-02. 90 vectors produced by pass 3 Test12= 1.67D-14 1.11D-09 XBig12= 3.07D-03 8.29D-03. 90 vectors produced by pass 4 Test12= 1.67D-14 1.11D-09 XBig12= 4.56D-06 2.28D-04. 73 vectors produced by pass 5 Test12= 1.67D-14 1.11D-09 XBig12= 3.78D-09 3.99D-06. 10 vectors produced by pass 6 Test12= 1.67D-14 1.11D-09 XBig12= 3.24D-12 1.73D-07. 3 vectors produced by pass 7 Test12= 1.67D-14 1.11D-09 XBig12= 4.42D-15 6.40D-09. 1 vectors produced by pass 8 Test12= 1.67D-14 1.11D-09 XBig12= 2.58D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 537 with 90 vectors. Isotropic polarizability for W= 0.000000 167.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. 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Alpha virt. eigenvalues -- 0.10628 0.11538 0.12240 0.12514 0.13127 Alpha virt. eigenvalues -- 0.14039 0.14943 0.15112 0.15510 0.16113 Alpha virt. eigenvalues -- 0.16426 0.16947 0.17796 0.18191 0.18954 Alpha virt. eigenvalues -- 0.19711 0.20491 0.20787 0.20805 0.21532 Alpha virt. eigenvalues -- 0.21545 0.22276 0.22857 0.23582 0.23674 Alpha virt. eigenvalues -- 0.25478 0.25572 0.26959 0.27289 0.28027 Alpha virt. eigenvalues -- 0.32441 0.33383 0.36305 0.37202 0.38766 Alpha virt. eigenvalues -- 0.40262 0.48075 0.49004 0.49102 0.49324 Alpha virt. eigenvalues -- 0.49834 0.50387 0.51059 0.52250 0.52655 Alpha virt. eigenvalues -- 0.53368 0.54596 0.54711 0.55417 0.57939 Alpha virt. eigenvalues -- 0.58842 0.59823 0.60606 0.61366 0.62907 Alpha virt. eigenvalues -- 0.63527 0.64248 0.64765 0.65873 0.68407 Alpha virt. eigenvalues -- 0.69491 0.69954 0.70983 0.71487 0.73087 Alpha virt. eigenvalues -- 0.73760 0.75058 0.77031 0.80078 0.80288 Alpha virt. eigenvalues -- 0.80329 0.81523 0.82428 0.83036 0.83790 Alpha virt. eigenvalues -- 0.84227 0.85380 0.86929 0.88053 0.88598 Alpha virt. eigenvalues -- 0.89180 0.89712 0.89754 0.90852 0.91028 Alpha virt. eigenvalues -- 0.91501 0.92035 0.92732 0.92790 0.93337 Alpha virt. eigenvalues -- 0.93931 0.94954 0.96416 0.96624 0.98195 Alpha virt. eigenvalues -- 0.98267 0.98988 0.99008 0.99706 0.99959 Alpha virt. eigenvalues -- 1.00703 1.02243 1.03517 1.04398 1.05661 Alpha virt. eigenvalues -- 1.08083 1.10109 1.12952 1.15860 1.17490 Alpha virt. eigenvalues -- 1.20878 1.22502 1.22854 1.25315 1.28515 Alpha virt. eigenvalues -- 1.30559 1.30812 1.33130 1.33978 1.36042 Alpha virt. eigenvalues -- 1.41546 1.44852 1.45931 1.46598 1.50053 Alpha virt. eigenvalues -- 1.50267 1.50570 1.52584 1.55224 1.58803 Alpha virt. eigenvalues -- 1.62742 1.62776 1.64354 1.64958 1.66345 Alpha virt. eigenvalues -- 1.71918 1.72478 1.72737 1.72892 1.74624 Alpha virt. eigenvalues -- 1.75815 1.75845 1.76494 1.78586 1.80770 Alpha virt. eigenvalues -- 1.83255 1.85450 1.85752 1.85987 1.88149 Alpha virt. eigenvalues -- 1.88768 1.89331 1.91511 1.92162 1.95779 Alpha virt. eigenvalues -- 1.96284 1.98078 1.99479 2.01495 2.05209 Alpha virt. eigenvalues -- 2.07062 2.07471 2.07568 2.08953 2.11327 Alpha virt. eigenvalues -- 2.12969 2.13813 2.15469 2.16535 2.17750 Alpha virt. eigenvalues -- 2.22065 2.22221 2.22908 2.24250 2.25309 Alpha virt. eigenvalues -- 2.26073 2.27429 2.27888 2.28506 2.29077 Alpha virt. eigenvalues -- 2.30026 2.30055 2.31270 2.32662 2.32979 Alpha virt. eigenvalues -- 2.35440 2.40706 2.45011 2.45163 2.46005 Alpha virt. eigenvalues -- 2.51216 2.52712 2.54605 2.55998 2.57848 Alpha virt. eigenvalues -- 2.63915 2.64890 2.65688 2.67069 2.69737 Alpha virt. eigenvalues -- 2.70921 2.72006 2.75930 2.78799 2.81389 Alpha virt. eigenvalues -- 2.85994 2.92949 2.94933 2.96816 3.00431 Alpha virt. eigenvalues -- 3.10548 3.25310 3.41541 3.97272 4.03888 Alpha virt. eigenvalues -- 4.12594 4.14165 4.19390 4.20686 4.23596 Alpha virt. eigenvalues -- 4.30089 4.31126 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-0.053818 15 C -0.051354 0.004975 -0.000092 -0.000092 -0.000130 -0.008740 16 C 0.005075 -0.000126 0.000010 0.000010 0.000001 0.000426 17 C 0.000482 -0.000016 -0.000006 -0.000006 0.000000 -0.000004 18 C 0.006025 0.000062 0.000009 0.000009 0.000009 -0.000199 19 C -0.036851 -0.011634 0.001883 0.001883 0.000300 0.000960 20 O -0.004234 -0.013015 0.002656 0.002656 0.000743 -0.000019 21 H -0.000028 0.000285 0.000113 0.000113 -0.000006 0.000001 22 C -0.000115 0.000008 0.000001 0.000001 0.000000 0.000002 23 O 0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 24 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 26 C -0.000110 0.000001 0.000000 0.000000 0.000000 0.000005 27 C -0.000014 0.000000 0.000000 0.000000 0.000000 -0.000028 28 H -0.000010 0.000000 0.000000 0.000000 0.000000 0.000004 29 H -0.000010 0.000000 0.000000 0.000000 0.000000 -0.000001 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000001 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0.000000 22 C -0.005307 -0.000147 0.000001 0.000000 0.000000 0.000000 23 O 0.000130 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.009514 0.000004 0.000000 0.000000 0.000000 0.000000 25 H 0.595654 -0.007115 0.000094 0.000000 0.000000 -0.000006 26 C -0.007115 4.844475 0.371592 -0.024255 -0.024255 -0.027365 27 C 0.000094 0.371592 5.172118 0.363075 0.363075 0.365863 28 H 0.000000 -0.024255 0.363075 0.575900 -0.033489 -0.029485 29 H 0.000000 -0.024255 0.363075 -0.033489 0.575900 -0.029485 30 H -0.000006 -0.027365 0.365863 -0.029485 -0.029485 0.574137 31 C 0.000903 0.375787 -0.063683 0.005935 -0.005164 -0.005579 32 H 0.003190 -0.027029 0.005767 -0.000194 -0.000032 -0.000037 33 H -0.000147 -0.029425 -0.005508 -0.000055 -0.000061 0.004297 34 H 0.000047 -0.028841 -0.005036 -0.000059 0.004361 -0.000125 35 C 0.000903 0.375787 -0.063683 -0.005164 0.005935 -0.005579 36 H 0.003190 -0.027029 0.005767 -0.000032 -0.000194 -0.000037 37 H 0.000047 -0.028841 -0.005036 0.004361 -0.000059 -0.000125 38 H -0.000147 -0.029425 -0.005508 -0.000061 -0.000055 0.004297 39 H -0.000206 -0.016622 0.009931 0.001677 0.001677 -0.000179 31 32 33 34 35 36 1 C 0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H -0.000002 0.000000 0.000000 0.000001 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C -0.000154 0.000005 0.000002 -0.000007 -0.000154 0.000005 15 C 0.000941 -0.000204 -0.000041 0.000867 0.000941 -0.000204 16 C -0.053781 -0.008650 0.005419 -0.002050 -0.053781 -0.008650 17 C -0.007481 0.004280 0.000114 0.000016 -0.007481 0.004280 18 C 0.000320 0.000081 -0.000001 -0.000049 0.000320 0.000081 19 C 0.000006 0.000000 0.000000 -0.000010 0.000006 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.000003 -0.000007 0.000000 0.000000 -0.000003 -0.000007 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000002 -0.000003 0.000000 0.000000 -0.000002 -0.000003 25 H 0.000903 0.003190 -0.000147 0.000047 0.000903 0.003190 26 C 0.375787 -0.027029 -0.029425 -0.028841 0.375787 -0.027029 27 C -0.063683 0.005767 -0.005508 -0.005036 -0.063683 0.005767 28 H 0.005935 -0.000194 -0.000055 -0.000059 -0.005164 -0.000032 29 H -0.005164 -0.000032 -0.000061 0.004361 0.005935 -0.000194 30 H -0.005579 -0.000037 0.004297 -0.000125 -0.005579 -0.000037 31 C 5.161655 0.365239 0.361076 0.367082 -0.061891 -0.004589 32 H 0.365239 0.577759 -0.029799 -0.029839 -0.004589 0.003057 33 H 0.361076 -0.029799 0.583490 -0.029136 -0.003898 -0.000134 34 H 0.367082 -0.029839 -0.029136 0.569011 0.005698 -0.000046 35 C -0.061891 -0.004589 -0.003898 0.005698 5.161655 0.365239 36 H -0.004589 0.003057 -0.000134 -0.000046 0.365239 0.577759 37 H 0.005698 -0.000046 -0.000062 -0.000189 0.367082 -0.029839 38 H -0.003898 -0.000134 0.003056 -0.000062 0.361076 -0.029799 39 H 0.000261 -0.000006 -0.000013 -0.000045 0.000261 -0.000006 37 38 39 1 C 0.000000 0.000000 -0.008072 2 C 0.000000 0.000000 0.000148 3 H 0.000000 0.000000 -0.000003 4 H 0.000000 0.000000 -0.000003 5 H 0.000000 0.000000 -0.000007 6 C 0.000000 0.000000 0.000450 7 H 0.000000 0.000000 0.003676 8 H 0.000000 0.000000 -0.000197 9 H 0.000000 0.000000 0.000027 10 C 0.000000 0.000000 0.000450 11 H 0.000001 0.000000 0.003676 12 H 0.000000 0.000000 0.000027 13 H 0.000000 0.000000 -0.000197 14 C -0.000007 0.000002 -0.058740 15 C 0.000867 -0.000041 0.347200 16 C -0.002050 0.005419 -0.038787 17 C 0.000016 0.000114 0.007994 18 C -0.000049 -0.000001 0.000151 19 C -0.000010 0.000000 0.006450 20 O 0.000000 0.000000 -0.000059 21 H 0.000000 0.000000 0.000004 22 C 0.000000 0.000000 -0.000001 23 O 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000047 -0.000147 -0.000206 26 C -0.028841 -0.029425 -0.016622 27 C -0.005036 -0.005508 0.009931 28 H 0.004361 -0.000061 0.001677 29 H -0.000059 -0.000055 0.001677 30 H -0.000125 0.004297 -0.000179 31 C 0.005698 -0.003898 0.000261 32 H -0.000046 -0.000134 -0.000006 33 H -0.000062 0.003056 -0.000013 34 H -0.000189 -0.000062 -0.000045 35 C 0.367082 0.361076 0.000261 36 H -0.029839 -0.029799 -0.000006 37 H 0.569011 -0.029136 -0.000045 38 H -0.029136 0.583490 -0.000013 39 H -0.000045 -0.000013 0.603044 Mulliken charges: 1 1 C 0.013420 2 C -0.427968 3 H 0.154210 4 H 0.154210 5 H 0.125261 6 C -0.438031 7 H 0.137264 8 H 0.141003 9 H 0.148736 10 C -0.438031 11 H 0.137264 12 H 0.148736 13 H 0.141003 14 C 0.175436 15 C -0.279584 16 C 0.192721 17 C -0.275264 18 C 0.075933 19 C 0.224277 20 O -0.654400 21 H 0.443709 22 C 0.198727 23 O -0.473688 24 H 0.126064 25 H 0.133998 26 C 0.017484 27 C -0.460202 28 H 0.146651 29 H 0.146651 30 H 0.144818 31 C -0.438680 32 H 0.141191 33 H 0.140827 34 H 0.148412 35 C -0.438680 36 H 0.141191 37 H 0.148412 38 H 0.140827 39 H 0.136094 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013420 2 C 0.005711 6 C -0.011027 10 C -0.011027 14 C 0.175436 15 C -0.143490 16 C 0.192721 17 C -0.141266 18 C 0.075933 19 C 0.224277 20 O -0.210691 22 C 0.324791 23 O -0.473688 26 C 0.017484 27 C -0.022083 31 C -0.008250 35 C -0.008250 APT charges: 1 1 C 0.191734 2 C 0.047093 3 H -0.001161 4 H -0.001161 5 H -0.044193 6 C 0.028746 7 H -0.019227 8 H -0.037786 9 H -0.016695 10 C 0.028746 11 H -0.019227 12 H -0.016695 13 H -0.037786 14 C -0.113085 15 C 0.071855 16 C -0.181291 17 C 0.098583 18 C -0.476149 19 C 0.509664 20 O -0.718036 21 H 0.391826 22 C 0.975657 23 O -0.775086 24 H -0.052497 25 H 0.032593 26 C 0.190159 27 C 0.029650 28 H -0.015471 29 H -0.015471 30 H -0.025477 31 C 0.028559 32 H -0.012942 33 H -0.040580 34 H -0.016531 35 C 0.028559 36 H -0.012942 37 H -0.016531 38 H -0.040580 39 H 0.053179 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.191734 2 C 0.000579 6 C -0.044962 10 C -0.044962 14 C -0.113085 15 C 0.125033 16 C -0.181291 17 C 0.131176 18 C -0.476149 19 C 0.509664 20 O -0.326210 22 C 0.923160 23 O -0.775086 26 C 0.190159 27 C -0.026769 31 C -0.041495 35 C -0.041495 Electronic spatial extent (au): = 4685.4762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7256 Y= 1.8761 Z= 0.0000 Tot= 3.3089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.3412 YY= -99.7514 ZZ= -105.2279 XY= -3.3764 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5677 YY= 6.0221 ZZ= 0.5456 XY= -3.3764 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.1210 YYY= 8.3816 ZZZ= 0.0000 XYY= -5.9276 XXY= 8.9253 XXZ= 0.0000 XZZ= -9.9555 YZZ= -4.6501 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2714.5170 YYYY= -3356.2708 ZZZZ= -464.4515 XXXY= -209.6396 XXXZ= 0.0000 YYYX= -252.4307 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -928.4455 XXZZ= -480.5836 YYZZ= -655.0393 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -70.1512 N-N= 1.259098512420D+03 E-N=-4.224812827864D+03 KE= 7.282628302628D+02 Symmetry A' KE= 6.272694480039D+02 Symmetry A" KE= 1.009933822589D+02 Exact polarizability: 195.475 4.296 197.621 0.000 0.000 108.286 Approx polarizability: 315.266 7.855 286.059 0.000 0.000 158.689 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.2339 -2.5844 0.0005 0.0005 0.0006 6.3270 Low frequencies --- 27.0637 37.9338 81.9615 Diagonal vibrational polarizability: 14.8431930 11.4040460 12.4921705 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 -- 26.7642 37.1711 81.9599 Red. masses -- 2.8141 2.9238 4.5501 Frc consts -- 0.0012 0.0024 0.0180 IR Inten -- 0.0091 0.0265 0.8891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.02 2 6 0.00 0.00 0.04 0.00 0.00 0.23 0.00 0.00 -0.04 3 1 -0.02 0.02 0.02 0.09 0.08 0.30 0.04 -0.05 -0.01 4 1 0.02 -0.02 0.02 -0.09 -0.08 0.30 -0.04 0.05 -0.01 5 1 0.00 0.00 0.07 0.00 0.00 0.26 0.00 0.00 -0.12 6 6 0.03 -0.03 0.07 -0.19 -0.04 -0.11 -0.02 0.02 -0.04 7 1 0.04 -0.03 0.07 -0.20 -0.03 -0.25 -0.02 0.02 -0.04 8 1 0.03 -0.03 0.10 -0.18 -0.04 -0.14 -0.02 0.02 -0.06 9 1 0.06 -0.05 0.05 -0.32 -0.07 -0.02 -0.04 0.04 -0.03 10 6 -0.03 0.03 0.07 0.19 0.04 -0.11 0.02 -0.02 -0.04 11 1 -0.04 0.03 0.07 0.20 0.03 -0.25 0.02 -0.02 -0.04 12 1 -0.06 0.05 0.05 0.32 0.07 -0.02 0.04 -0.04 -0.03 13 1 -0.03 0.03 0.10 0.18 0.04 -0.14 0.02 -0.02 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 15 6 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.07 16 6 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.13 17 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.21 18 6 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.10 19 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.08 20 8 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.34 21 1 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.31 22 6 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.14 23 8 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 0.05 24 1 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.35 25 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.32 26 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 27 6 0.00 0.00 -0.21 0.00 0.00 0.02 0.00 0.00 0.08 28 1 0.10 -0.06 -0.28 0.00 -0.01 0.02 -0.07 -0.05 0.07 29 1 -0.10 0.06 -0.28 0.00 0.01 0.02 0.07 0.05 0.07 30 1 0.00 0.00 -0.24 0.00 0.00 0.03 0.00 0.00 0.19 31 6 -0.11 0.15 0.11 0.00 0.02 0.04 0.11 0.10 0.06 32 1 -0.11 0.17 0.25 0.00 0.02 0.05 0.11 0.10 0.00 33 1 -0.10 0.14 0.14 0.00 0.02 0.05 0.11 0.10 0.19 34 1 -0.20 0.26 0.03 0.00 0.03 0.04 0.19 0.17 0.02 35 6 0.11 -0.15 0.11 0.00 -0.02 0.04 -0.11 -0.10 0.06 36 1 0.11 -0.17 0.25 0.00 -0.02 0.05 -0.11 -0.10 0.00 37 1 0.20 -0.26 0.03 0.00 -0.03 0.04 -0.19 -0.17 0.02 38 1 0.10 -0.14 0.14 0.00 -0.02 0.05 -0.11 -0.10 0.19 39 1 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.07 4 5 6 A" A' A" Frequencies -- 85.4669 139.0788 155.0720 Red. masses -- 4.4739 3.5009 4.6275 Frc consts -- 0.0193 0.0399 0.0656 IR Inten -- 0.0275 0.0844 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.07 2 6 0.00 0.00 0.11 0.12 0.01 0.00 0.00 0.00 -0.01 3 1 -0.01 0.10 0.10 0.12 -0.03 0.00 -0.01 -0.05 -0.01 4 1 0.01 -0.10 0.10 0.12 -0.03 0.00 0.01 0.05 -0.01 5 1 0.00 0.00 0.23 0.18 0.04 0.00 0.00 0.00 -0.05 6 6 0.03 -0.14 0.04 0.06 0.16 0.00 -0.05 0.14 0.01 7 1 0.02 -0.14 -0.03 0.00 0.22 0.00 -0.03 0.13 0.09 8 1 0.04 -0.14 0.17 0.14 0.19 -0.01 -0.08 0.13 -0.15 9 1 0.05 -0.26 0.01 0.05 0.12 0.00 -0.07 0.29 0.05 10 6 -0.03 0.14 0.04 0.06 0.16 0.00 0.05 -0.14 0.01 11 1 -0.02 0.14 -0.03 0.00 0.22 0.00 0.03 -0.13 0.09 12 1 -0.05 0.26 0.01 0.05 0.12 0.00 0.07 -0.29 0.05 13 1 -0.04 0.14 0.17 0.14 0.19 0.01 0.08 -0.13 -0.15 14 6 0.00 0.00 -0.14 -0.06 0.03 0.00 0.00 0.00 0.14 15 6 0.00 0.00 -0.16 -0.08 0.03 0.00 0.00 0.00 0.23 16 6 0.00 0.00 -0.11 -0.07 0.02 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.07 -0.08 0.03 0.00 0.00 0.00 -0.21 18 6 0.00 0.00 -0.07 -0.07 0.01 0.00 0.00 0.00 -0.18 19 6 0.00 0.00 -0.14 -0.06 0.00 0.00 0.00 0.00 -0.07 20 8 0.00 0.00 -0.17 -0.04 -0.02 0.00 0.00 0.00 -0.17 21 1 0.00 0.00 -0.04 -0.05 -0.04 0.00 0.00 0.00 -0.04 22 6 0.00 0.00 0.13 -0.08 -0.02 0.00 0.00 0.00 -0.05 23 8 0.00 0.00 0.24 -0.07 -0.05 0.00 0.00 0.00 0.25 24 1 0.00 0.00 0.22 -0.11 -0.03 0.00 0.00 0.00 -0.16 25 1 0.00 0.00 0.01 -0.08 0.03 0.00 0.00 0.00 -0.34 26 6 0.00 0.00 0.00 0.02 -0.07 0.00 0.00 0.00 -0.01 27 6 0.00 0.00 0.10 -0.03 -0.22 0.00 0.00 0.00 -0.03 28 1 -0.08 -0.05 0.08 -0.08 -0.24 0.00 0.04 0.06 0.00 29 1 0.08 0.05 0.08 -0.08 -0.24 0.00 -0.04 -0.06 0.00 30 1 0.00 0.00 0.20 0.05 -0.29 0.00 0.00 0.00 -0.12 31 6 0.10 0.06 0.03 0.13 -0.06 0.00 -0.01 0.00 0.00 32 1 0.09 0.05 -0.03 0.18 0.05 -0.01 0.00 0.02 0.01 33 1 0.09 0.07 0.14 0.22 -0.14 0.00 0.00 -0.01 0.00 34 1 0.18 0.11 0.01 0.07 -0.08 0.00 -0.02 0.01 0.00 35 6 -0.10 -0.06 0.03 0.13 -0.06 0.00 0.01 0.00 0.00 36 1 -0.09 -0.05 -0.03 0.18 0.05 0.01 0.00 -0.02 0.01 37 1 -0.18 -0.11 0.01 0.07 -0.08 0.00 0.02 -0.01 0.00 38 1 -0.09 -0.07 0.14 0.22 -0.14 0.00 0.00 0.01 0.00 39 1 0.00 0.00 -0.18 -0.09 0.03 0.00 0.00 0.00 0.44 7 8 9 A' A" A" Frequencies -- 189.5285 210.0820 238.9855 Red. masses -- 5.1464 1.9873 1.0626 Frc consts -- 0.1089 0.0517 0.0358 IR Inten -- 3.1207 0.9309 0.0892 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.00 2 6 0.16 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 0.02 3 1 0.15 -0.10 0.00 -0.04 0.02 -0.02 -0.08 0.09 -0.04 4 1 0.15 -0.10 0.00 0.04 -0.02 -0.02 0.08 -0.09 -0.04 5 1 0.19 -0.06 0.00 0.00 0.00 0.06 0.00 0.00 0.17 6 6 0.12 0.04 0.01 -0.02 0.07 0.02 0.00 -0.01 0.00 7 1 0.06 0.11 0.02 0.10 -0.06 0.14 0.19 -0.21 0.15 8 1 0.21 0.08 0.04 -0.18 0.00 -0.15 -0.26 -0.11 -0.16 9 1 0.13 -0.03 0.00 0.00 0.31 0.04 0.06 0.30 0.00 10 6 0.12 0.04 -0.01 0.02 -0.07 0.02 0.00 0.01 0.00 11 1 0.06 0.11 -0.02 -0.10 0.06 0.14 -0.19 0.21 0.15 12 1 0.13 -0.03 0.00 0.00 -0.31 0.04 -0.06 -0.30 0.00 13 1 0.21 0.08 -0.04 0.18 0.00 -0.15 0.26 0.11 -0.16 14 6 -0.03 -0.07 0.00 0.00 0.00 0.07 0.00 0.00 -0.02 15 6 -0.01 -0.07 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 16 6 0.01 -0.09 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 17 6 0.03 -0.06 0.00 0.00 0.00 0.02 0.00 0.00 0.01 18 6 0.01 -0.02 0.00 0.00 0.00 0.09 0.00 0.00 -0.01 19 6 -0.04 -0.04 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 20 8 -0.11 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.01 21 1 -0.07 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.02 22 6 0.06 0.17 0.00 0.00 0.00 0.11 0.00 0.00 -0.02 23 8 -0.07 0.34 0.00 0.00 0.00 -0.08 0.00 0.00 0.01 24 1 0.25 0.21 0.00 0.00 0.00 0.29 0.00 0.00 -0.05 25 1 0.05 -0.06 0.00 0.00 0.00 0.03 0.00 0.00 0.02 26 6 -0.05 -0.06 0.00 0.00 0.00 -0.07 0.00 0.00 0.01 27 6 -0.02 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 28 1 0.01 0.02 0.00 -0.02 0.01 -0.02 -0.04 -0.08 -0.02 29 1 0.01 0.02 0.00 0.02 -0.01 -0.02 0.04 0.08 -0.02 30 1 -0.06 0.05 0.00 0.00 0.00 -0.03 0.00 0.00 0.13 31 6 -0.13 -0.10 -0.01 0.08 0.08 -0.03 -0.01 -0.01 0.00 32 1 -0.17 -0.18 -0.01 0.03 -0.05 -0.15 0.06 0.15 0.12 33 1 -0.20 -0.04 -0.05 -0.02 0.17 0.17 0.12 -0.14 -0.12 34 1 -0.10 -0.11 0.00 0.31 0.17 -0.06 -0.23 -0.07 0.01 35 6 -0.13 -0.10 0.01 -0.08 -0.08 -0.03 0.01 0.01 0.00 36 1 -0.17 -0.18 0.01 -0.03 0.05 -0.15 -0.06 -0.15 0.12 37 1 -0.10 -0.11 0.00 -0.31 -0.17 -0.06 0.23 0.07 0.01 38 1 -0.20 -0.04 0.05 0.02 -0.17 0.17 -0.12 0.14 -0.12 39 1 -0.02 -0.08 0.00 0.00 0.00 -0.04 0.00 0.00 -0.08 10 11 12 A" A' A' Frequencies -- 253.3146 259.8706 266.6435 Red. masses -- 1.2485 2.3632 1.3062 Frc consts -- 0.0472 0.0940 0.0547 IR Inten -- 0.3641 0.9991 0.0180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.04 0.05 0.00 0.02 0.02 0.00 2 6 0.00 0.00 -0.01 -0.01 0.03 0.00 -0.04 0.09 0.00 3 1 0.06 -0.07 0.04 -0.01 0.01 0.00 -0.04 0.14 0.00 4 1 -0.06 0.07 0.04 -0.01 0.01 0.00 -0.04 0.14 0.00 5 1 0.00 0.00 -0.12 0.02 0.04 0.00 -0.11 0.05 0.00 6 6 -0.01 0.03 0.01 -0.08 0.13 -0.04 0.05 -0.01 0.02 7 1 -0.11 0.15 -0.07 -0.08 0.13 -0.03 0.27 -0.24 0.23 8 1 0.14 0.09 0.07 -0.09 0.12 -0.15 -0.24 -0.13 -0.12 9 1 -0.05 -0.12 0.02 -0.14 0.21 0.01 0.16 0.33 -0.01 10 6 0.01 -0.03 0.01 -0.08 0.13 0.04 0.05 -0.01 -0.02 11 1 0.11 -0.15 -0.07 -0.08 0.13 0.03 0.27 -0.24 -0.23 12 1 0.05 0.12 0.02 -0.14 0.21 -0.01 0.16 0.33 0.01 13 1 -0.14 -0.09 0.07 -0.09 0.12 0.15 -0.24 -0.13 0.12 14 6 0.00 0.00 0.03 -0.01 0.02 0.00 0.02 0.01 0.00 15 6 0.00 0.00 0.01 0.03 -0.02 0.00 0.01 0.01 0.00 16 6 0.00 0.00 -0.04 0.04 -0.03 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 -0.02 0.04 -0.01 0.00 -0.01 0.01 0.00 18 6 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.01 0.01 0.02 0.00 0.01 0.01 0.00 20 8 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 0.02 0.00 21 1 0.00 0.00 -0.06 0.02 -0.01 0.00 0.01 0.03 0.00 22 6 0.00 0.00 0.07 0.02 -0.02 0.00 0.00 0.00 0.00 23 8 0.00 0.00 -0.04 0.06 -0.06 0.00 0.00 -0.01 0.00 24 1 0.00 0.00 0.21 -0.03 -0.03 0.00 -0.01 0.00 0.00 25 1 0.00 0.00 -0.04 0.06 0.00 0.00 0.00 0.01 0.00 26 6 0.00 0.00 -0.03 0.02 -0.05 0.00 -0.02 -0.02 0.00 27 6 0.00 0.00 0.01 0.07 0.06 0.00 -0.03 -0.04 0.00 28 1 -0.07 -0.13 -0.06 0.12 0.08 0.00 -0.04 -0.04 0.00 29 1 0.07 0.13 -0.06 0.12 0.08 0.00 -0.04 -0.04 0.00 30 1 0.00 0.00 0.19 -0.01 0.12 0.00 -0.01 -0.05 0.00 31 6 0.04 0.03 -0.02 -0.04 -0.13 -0.04 -0.03 -0.04 -0.01 32 1 0.16 0.30 0.13 -0.14 -0.35 -0.17 -0.01 0.02 0.03 33 1 0.26 -0.17 -0.13 -0.22 0.03 -0.03 0.02 -0.09 -0.09 34 1 -0.25 -0.01 -0.03 0.17 -0.16 0.01 -0.13 -0.09 0.00 35 6 -0.04 -0.03 -0.02 -0.04 -0.13 0.04 -0.03 -0.04 0.01 36 1 -0.16 -0.30 0.13 -0.14 -0.35 0.17 -0.01 0.02 -0.03 37 1 0.25 0.01 -0.03 0.17 -0.16 -0.01 -0.13 -0.09 0.00 38 1 -0.26 0.17 -0.13 -0.22 0.03 0.03 0.02 -0.09 0.09 39 1 0.00 0.00 0.02 0.03 -0.03 0.00 0.01 0.01 0.00 13 14 15 A' A' A" Frequencies -- 278.2798 291.6423 306.3395 Red. masses -- 1.2005 1.8667 2.4159 Frc consts -- 0.0548 0.0935 0.1336 IR Inten -- 0.1199 0.7640 1.4183 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.06 0.11 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.00 -0.06 0.17 0.00 0.02 -0.03 0.01 4 1 0.00 0.01 0.00 -0.06 0.17 0.00 -0.02 0.03 0.01 5 1 -0.02 -0.01 0.00 -0.15 0.06 0.00 0.00 0.00 -0.05 6 6 0.03 -0.02 0.02 0.07 -0.06 0.04 0.00 0.02 0.01 7 1 0.11 -0.10 0.09 -0.07 0.08 -0.09 -0.04 0.06 -0.01 8 1 -0.06 -0.06 -0.02 0.26 0.02 0.28 0.04 0.04 0.02 9 1 0.09 0.08 0.00 0.07 -0.38 0.00 -0.02 -0.02 0.02 10 6 0.03 -0.02 -0.02 0.07 -0.06 -0.04 0.00 -0.02 0.01 11 1 0.11 -0.10 -0.09 -0.07 0.08 0.09 0.04 -0.06 -0.01 12 1 0.09 0.08 0.00 0.07 -0.38 0.00 0.02 0.02 0.02 13 1 -0.06 -0.06 0.02 0.26 0.02 -0.28 -0.04 -0.04 0.02 14 6 -0.01 -0.01 0.00 0.02 0.03 0.00 0.00 0.00 0.04 15 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.05 16 6 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.01 17 6 -0.02 -0.01 0.00 -0.02 0.05 0.00 0.00 0.00 0.15 18 6 -0.02 -0.01 0.00 -0.01 0.05 0.00 0.00 0.00 0.13 19 6 -0.02 -0.01 0.00 0.02 0.05 0.00 0.00 0.00 0.09 20 8 -0.03 -0.01 0.00 0.01 0.07 0.00 0.00 0.00 -0.10 21 1 -0.03 0.00 0.00 0.01 0.08 0.00 0.00 0.00 0.09 22 6 -0.03 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.19 23 8 -0.04 0.01 0.00 0.01 -0.05 0.00 0.00 0.00 0.10 24 1 -0.01 0.00 0.00 -0.07 -0.02 0.00 0.00 0.00 -0.74 25 1 -0.03 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.17 26 6 0.01 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.03 27 6 0.01 0.01 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.04 28 1 0.01 0.01 0.00 -0.03 -0.03 0.00 -0.05 -0.19 -0.16 29 1 0.01 0.01 0.00 -0.03 -0.03 0.00 0.05 0.19 -0.16 30 1 0.01 0.01 0.00 -0.02 -0.03 0.00 0.00 0.00 0.19 31 6 0.05 0.03 0.01 -0.03 -0.08 -0.04 0.06 0.03 -0.02 32 1 -0.07 -0.24 -0.21 -0.07 -0.18 -0.12 0.08 0.07 -0.05 33 1 -0.17 0.23 0.23 -0.10 -0.01 -0.05 0.09 0.00 0.03 34 1 0.43 0.12 0.00 0.07 -0.13 0.01 0.07 0.05 -0.03 35 6 0.05 0.03 -0.01 -0.03 -0.08 0.04 -0.06 -0.03 -0.02 36 1 -0.07 -0.24 0.21 -0.07 -0.18 0.12 -0.08 -0.07 -0.05 37 1 0.43 0.12 0.00 0.07 -0.13 -0.01 -0.07 -0.05 -0.03 38 1 -0.17 0.23 -0.23 -0.10 -0.01 0.05 -0.09 0.00 0.03 39 1 -0.02 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.18 16 17 18 A' A" A" Frequencies -- 323.7166 330.4176 339.3112 Red. masses -- 2.6474 1.4271 1.0899 Frc consts -- 0.1635 0.0918 0.0739 IR Inten -- 0.3750 0.0818 0.0314 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 3 1 0.01 0.00 0.00 0.28 -0.20 0.27 -0.20 0.14 -0.18 4 1 0.01 0.00 0.00 -0.28 0.20 0.27 0.20 -0.14 -0.18 5 1 0.01 0.01 0.00 0.00 0.00 -0.32 0.00 0.00 0.24 6 6 -0.04 0.01 -0.04 0.01 0.06 0.02 -0.01 -0.01 -0.01 7 1 -0.06 0.02 -0.09 0.00 0.07 0.08 -0.03 0.01 -0.05 8 1 -0.04 0.02 -0.07 0.02 0.07 -0.04 0.02 0.00 0.03 9 1 -0.11 0.01 0.00 0.01 0.12 0.03 -0.03 -0.07 0.00 10 6 -0.04 0.01 0.04 -0.01 -0.06 0.02 0.01 0.01 -0.01 11 1 -0.06 0.02 0.09 0.00 -0.07 0.08 0.03 -0.01 -0.05 12 1 -0.11 0.01 0.00 -0.01 -0.12 0.03 0.03 0.07 0.00 13 1 -0.04 0.02 0.07 -0.02 -0.07 -0.04 -0.02 0.00 0.03 14 6 0.05 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 15 6 0.03 0.01 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 16 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 17 6 0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 18 6 0.06 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.01 19 6 0.07 0.02 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 20 8 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 22 6 0.08 0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.02 23 8 0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 24 1 0.10 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.08 25 1 0.02 0.01 0.00 0.00 0.00 0.07 0.00 0.00 -0.06 26 6 -0.06 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 27 6 -0.16 -0.23 0.00 0.00 0.00 0.04 0.00 0.00 -0.02 28 1 -0.30 -0.27 0.00 -0.11 -0.22 -0.09 -0.11 -0.38 -0.25 29 1 -0.30 -0.27 0.00 0.11 0.22 -0.09 0.11 0.38 -0.25 30 1 0.03 -0.39 0.00 0.00 0.00 0.34 0.00 0.00 0.45 31 6 -0.07 0.05 0.04 -0.06 -0.02 0.00 -0.01 -0.02 0.00 32 1 -0.14 -0.09 0.02 -0.11 -0.13 0.00 -0.05 -0.10 -0.05 33 1 -0.19 0.16 0.18 -0.15 0.06 -0.01 -0.08 0.05 0.03 34 1 0.08 0.15 0.00 0.00 -0.02 0.01 0.08 -0.01 0.01 35 6 -0.07 0.05 -0.04 0.06 0.02 0.00 0.01 0.02 0.00 36 1 -0.14 -0.09 -0.02 0.11 0.13 0.00 0.05 0.10 -0.05 37 1 0.08 0.15 0.00 0.00 0.02 0.01 -0.08 0.01 0.01 38 1 -0.19 0.16 -0.18 0.15 -0.06 -0.01 0.08 -0.05 0.03 39 1 0.03 0.01 0.00 0.00 0.00 -0.15 0.00 0.00 0.05 19 20 21 A' A" A' Frequencies -- 349.1297 356.1911 361.5897 Red. masses -- 3.1535 1.6047 4.6374 Frc consts -- 0.2265 0.1200 0.3572 IR Inten -- 2.0227 0.2356 3.0155 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.00 0.00 0.03 -0.06 -0.05 0.00 2 6 -0.13 0.22 0.00 0.00 0.00 0.02 0.04 -0.16 0.00 3 1 -0.13 0.35 0.00 -0.26 0.21 -0.19 0.03 -0.20 0.00 4 1 -0.13 0.35 0.00 0.26 -0.21 -0.19 0.03 -0.20 0.00 5 1 -0.32 0.11 0.00 0.00 0.00 0.40 0.11 -0.11 0.00 6 6 0.03 0.08 0.01 -0.02 0.08 0.02 0.06 0.02 0.07 7 1 -0.06 0.18 -0.02 -0.13 0.20 -0.03 0.06 0.03 0.23 8 1 0.16 0.14 0.07 0.13 0.15 0.02 0.07 0.03 0.07 9 1 0.03 -0.03 0.00 -0.07 -0.02 0.04 0.18 0.07 -0.01 10 6 0.03 0.08 -0.01 0.02 -0.08 0.02 0.06 0.02 -0.07 11 1 -0.06 0.18 0.02 0.13 -0.20 -0.03 0.06 0.03 -0.23 12 1 0.03 -0.03 0.00 0.07 0.02 0.04 0.18 0.07 0.01 13 1 0.16 0.14 -0.07 -0.13 -0.15 0.02 0.07 0.03 -0.07 14 6 -0.02 -0.04 0.00 0.00 0.00 0.01 -0.11 -0.04 0.00 15 6 0.01 -0.06 0.00 0.00 0.00 -0.11 -0.07 -0.07 0.00 16 6 0.05 -0.07 0.00 0.00 0.00 -0.06 0.04 -0.04 0.00 17 6 0.04 -0.12 0.00 0.00 0.00 0.00 0.07 0.07 0.00 18 6 0.03 -0.11 0.00 0.00 0.00 0.01 0.04 0.12 0.00 19 6 -0.04 -0.12 0.00 0.00 0.00 0.01 -0.09 0.07 0.00 20 8 -0.12 -0.06 0.00 0.00 0.00 -0.01 -0.18 0.20 0.00 21 1 -0.08 0.02 0.00 0.00 0.00 0.00 -0.15 0.31 0.00 22 6 0.06 -0.05 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 23 8 0.03 0.00 0.00 0.00 0.00 0.01 0.19 -0.18 0.00 24 1 0.12 -0.04 0.00 0.00 0.00 -0.05 -0.15 -0.04 0.00 25 1 0.01 -0.13 0.00 0.00 0.00 0.05 0.13 0.09 0.00 26 6 0.03 -0.03 0.00 0.00 0.00 -0.03 0.03 -0.04 0.00 27 6 0.05 -0.01 0.00 0.00 0.00 0.10 0.04 -0.03 0.00 28 1 0.05 -0.01 0.00 -0.07 0.16 0.22 0.03 -0.04 0.00 29 1 0.05 -0.01 0.00 0.07 -0.16 0.22 0.03 -0.04 0.00 30 1 0.04 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 0.00 31 6 -0.01 0.06 0.07 -0.07 0.02 -0.01 -0.06 0.04 0.07 32 1 -0.01 0.07 0.18 -0.09 -0.02 0.07 -0.08 -0.01 0.18 33 1 -0.01 0.06 0.14 -0.10 0.04 -0.04 -0.11 0.08 0.11 34 1 -0.06 0.17 -0.01 -0.12 0.04 -0.03 -0.09 0.15 -0.01 35 6 -0.01 0.06 -0.07 0.07 -0.02 -0.01 -0.06 0.04 -0.07 36 1 -0.01 0.07 -0.18 0.09 0.02 0.07 -0.08 -0.01 -0.18 37 1 -0.06 0.17 0.01 0.12 -0.04 -0.03 -0.09 0.15 0.01 38 1 -0.01 0.06 -0.14 0.10 -0.04 -0.04 -0.11 0.08 -0.11 39 1 0.00 -0.10 0.00 0.00 0.00 -0.17 -0.08 -0.11 0.00 22 23 24 A" A" A' Frequencies -- 374.2389 400.6024 413.8273 Red. masses -- 2.3184 2.5254 3.6801 Frc consts -- 0.1913 0.2388 0.3713 IR Inten -- 0.0621 0.0946 1.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.14 -0.03 0.02 0.00 2 6 0.00 0.00 -0.11 0.00 0.00 -0.15 -0.01 -0.01 0.00 3 1 0.05 -0.21 -0.07 -0.17 -0.21 -0.26 -0.01 -0.03 0.00 4 1 -0.05 0.21 -0.07 0.17 0.21 -0.26 -0.01 -0.03 0.00 5 1 0.00 0.00 -0.37 0.00 0.00 -0.29 0.03 0.01 0.00 6 6 -0.04 -0.10 0.01 -0.13 -0.02 0.08 0.01 0.01 0.03 7 1 0.04 -0.20 -0.05 -0.12 -0.05 -0.06 0.00 0.01 0.06 8 1 -0.17 -0.16 0.04 -0.16 -0.04 0.04 0.01 0.01 0.07 9 1 -0.06 -0.08 0.02 -0.26 -0.03 0.17 0.05 -0.02 0.00 10 6 0.04 0.10 0.01 0.13 0.02 0.08 0.01 0.01 -0.03 11 1 -0.04 0.20 -0.05 0.12 0.05 -0.06 0.00 0.01 -0.06 12 1 0.06 0.08 0.02 0.26 0.03 0.17 0.05 -0.02 0.00 13 1 0.17 0.16 0.04 0.16 0.04 0.04 0.01 0.01 -0.07 14 6 0.00 0.00 0.08 0.00 0.00 0.04 0.03 0.04 0.00 15 6 0.00 0.00 0.05 0.00 0.00 -0.12 0.07 -0.02 0.00 16 6 0.00 0.00 -0.06 0.00 0.00 0.01 0.04 -0.05 0.00 17 6 0.00 0.00 -0.07 0.00 0.00 0.06 0.02 0.01 0.00 18 6 0.00 0.00 0.09 0.00 0.00 -0.12 -0.08 0.07 0.00 19 6 0.00 0.00 0.09 0.00 0.00 -0.05 0.04 0.10 0.00 20 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.15 0.00 0.00 21 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.09 -0.13 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.18 0.01 0.00 24 1 0.00 0.00 -0.09 0.00 0.00 0.12 -0.18 0.00 0.00 25 1 0.00 0.00 -0.16 0.00 0.00 0.19 0.09 0.03 0.00 26 6 0.00 0.00 -0.07 0.00 0.00 0.05 0.10 -0.12 0.00 27 6 0.00 0.00 0.13 0.00 0.00 -0.05 0.17 -0.06 0.00 28 1 -0.19 0.04 0.20 0.11 0.01 -0.07 0.21 -0.05 0.00 29 1 0.19 -0.04 0.20 -0.11 -0.01 -0.07 0.21 -0.05 0.00 30 1 0.00 0.00 0.25 0.00 0.00 -0.16 0.11 -0.01 0.00 31 6 -0.09 0.05 -0.03 0.03 -0.04 0.03 -0.07 0.00 0.13 32 1 -0.12 -0.01 0.06 0.04 -0.02 -0.01 -0.12 -0.09 0.37 33 1 -0.15 0.10 -0.04 0.05 -0.06 0.01 -0.16 0.09 0.18 34 1 -0.12 0.10 -0.08 0.04 -0.08 0.06 -0.15 0.19 0.00 35 6 0.09 -0.05 -0.03 -0.03 0.04 0.03 -0.07 0.00 -0.13 36 1 0.12 0.01 0.06 -0.04 0.02 -0.01 -0.12 -0.09 -0.37 37 1 0.12 -0.10 -0.08 -0.04 0.08 0.06 -0.15 0.19 0.00 38 1 0.15 -0.10 -0.04 -0.05 0.06 0.01 -0.16 0.09 -0.18 39 1 0.00 0.00 0.04 0.00 0.00 -0.22 0.07 -0.02 0.00 25 26 27 A' A" A' Frequencies -- 420.7210 451.8669 485.3312 Red. masses -- 2.8779 3.8293 3.8899 Frc consts -- 0.3001 0.4607 0.5398 IR Inten -- 0.7488 0.1975 0.4538 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.02 0.00 0.00 0.00 0.01 0.01 -0.12 0.00 2 6 0.14 0.10 0.00 0.00 0.00 -0.01 -0.09 -0.06 0.00 3 1 0.14 0.16 0.00 -0.02 0.00 -0.02 -0.09 0.03 0.00 4 1 0.14 0.16 0.00 0.02 0.00 -0.02 -0.09 0.03 0.00 5 1 0.06 0.06 0.00 0.00 0.00 0.00 -0.20 -0.12 0.00 6 6 -0.02 -0.07 -0.15 -0.01 -0.01 0.00 0.03 0.07 -0.03 7 1 0.04 -0.15 -0.40 0.00 -0.01 0.00 -0.08 0.19 0.07 8 1 -0.14 -0.12 -0.23 -0.02 -0.01 -0.01 0.17 0.13 -0.17 9 1 -0.24 -0.05 0.00 -0.02 0.01 0.01 0.01 0.13 -0.01 10 6 -0.02 -0.07 0.15 0.01 0.01 0.00 0.03 0.07 0.03 11 1 0.04 -0.15 0.40 0.00 0.01 0.00 -0.08 0.19 -0.07 12 1 -0.24 -0.05 0.00 0.02 -0.01 0.01 0.01 0.13 0.01 13 1 -0.14 -0.12 0.23 0.02 0.01 -0.01 0.17 0.13 0.17 14 6 0.02 -0.02 0.00 0.00 0.00 -0.04 0.09 -0.07 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.14 0.14 -0.12 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.10 0.05 -0.12 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.24 0.06 -0.07 0.00 18 6 -0.01 0.01 0.00 0.00 0.00 -0.18 -0.01 0.01 0.00 19 6 -0.01 0.00 0.00 0.00 0.00 -0.20 0.10 0.06 0.00 20 8 -0.12 0.12 0.00 0.00 0.00 0.10 0.01 0.19 0.00 21 1 -0.09 0.21 0.00 0.00 0.00 0.08 0.02 0.23 0.00 22 6 -0.04 -0.03 0.00 0.00 0.00 -0.03 -0.09 -0.06 0.00 23 8 -0.05 -0.04 0.00 0.00 0.00 0.02 -0.14 -0.02 0.00 24 1 -0.07 -0.04 0.00 0.00 0.00 0.09 -0.07 -0.06 0.00 25 1 0.01 0.01 0.00 0.00 0.00 0.46 0.19 -0.03 0.00 26 6 0.02 -0.02 0.00 0.00 0.00 -0.14 -0.11 0.01 0.00 27 6 0.04 -0.01 0.00 0.00 0.00 0.06 -0.15 0.05 0.00 28 1 0.05 0.00 0.00 -0.21 0.03 0.13 -0.16 0.04 0.00 29 1 0.05 0.00 0.00 0.21 -0.03 0.13 -0.16 0.04 0.00 30 1 0.02 0.01 0.00 0.00 0.00 0.23 -0.14 0.03 0.00 31 6 -0.01 0.00 0.03 -0.01 0.13 -0.10 0.04 0.02 -0.03 32 1 -0.02 -0.02 0.07 0.00 0.14 -0.02 0.10 0.14 -0.17 33 1 -0.03 0.02 0.04 0.00 0.12 0.02 0.14 -0.07 0.06 34 1 -0.03 0.04 0.00 -0.02 0.26 -0.19 0.11 -0.01 0.00 35 6 -0.01 0.00 -0.03 0.01 -0.13 -0.10 0.04 0.02 0.03 36 1 -0.02 -0.02 -0.07 0.00 -0.14 -0.02 0.10 0.14 0.17 37 1 -0.03 0.04 0.00 0.02 -0.26 -0.19 0.11 -0.01 0.00 38 1 -0.03 0.02 -0.04 0.00 -0.12 0.02 0.14 -0.07 -0.06 39 1 0.00 -0.02 0.00 0.00 0.00 0.25 0.15 -0.09 0.00 28 29 30 A' A' A" Frequencies -- 521.8015 540.9055 561.5197 Red. masses -- 3.0056 3.1550 4.1350 Frc consts -- 0.4822 0.5439 0.7682 IR Inten -- 2.6301 9.5513 1.9283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 -0.04 0.16 0.00 0.00 0.00 -0.07 2 6 0.04 -0.01 0.00 0.13 0.10 0.00 0.00 0.00 0.01 3 1 0.04 -0.08 0.00 0.13 0.00 0.00 0.06 0.08 0.06 4 1 0.04 -0.08 0.00 0.13 0.00 0.00 -0.06 -0.08 0.06 5 1 0.13 0.04 0.00 0.26 0.18 0.00 0.00 0.00 0.08 6 6 -0.02 0.00 0.04 -0.03 -0.02 0.06 0.07 -0.03 -0.07 7 1 0.01 -0.04 0.03 0.07 -0.15 -0.05 0.11 -0.07 -0.06 8 1 -0.05 -0.02 0.11 -0.17 -0.08 0.25 0.05 -0.04 0.06 9 1 0.02 -0.04 0.01 0.01 -0.12 0.02 0.15 -0.11 -0.13 10 6 -0.02 0.00 -0.04 -0.03 -0.02 -0.06 -0.07 0.03 -0.07 11 1 0.01 -0.04 -0.03 0.07 -0.15 0.05 -0.11 0.07 -0.06 12 1 0.02 -0.04 -0.01 0.01 -0.12 -0.02 -0.15 0.11 -0.13 13 1 -0.05 -0.02 -0.11 -0.17 -0.08 -0.25 -0.05 0.04 0.06 14 6 -0.01 0.05 0.00 -0.07 0.06 0.00 0.00 0.00 0.33 15 6 0.09 0.00 0.00 0.07 -0.11 0.00 0.00 0.00 -0.08 16 6 0.15 0.03 0.00 0.07 -0.13 0.00 0.00 0.00 0.08 17 6 0.11 -0.08 0.00 0.09 -0.09 0.00 0.00 0.00 0.06 18 6 0.00 -0.03 0.00 -0.05 0.06 0.00 0.00 0.00 -0.29 19 6 -0.04 -0.02 0.00 -0.08 0.06 0.00 0.00 0.00 0.22 20 8 -0.08 -0.01 0.00 0.03 -0.05 0.00 0.00 0.00 -0.05 21 1 -0.07 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 -0.21 22 6 -0.06 -0.05 0.00 -0.05 0.08 0.00 0.00 0.00 -0.01 23 8 -0.10 -0.02 0.00 0.05 -0.03 0.00 0.00 0.00 0.01 24 1 -0.05 -0.05 0.00 -0.14 0.07 0.00 0.00 0.00 0.35 25 1 0.11 -0.07 0.00 0.24 -0.04 0.00 0.00 0.00 0.11 26 6 0.11 0.17 0.00 -0.10 -0.05 0.00 0.00 0.00 -0.01 27 6 0.04 -0.09 0.00 -0.13 0.06 0.00 0.00 0.00 0.00 28 1 -0.16 -0.17 -0.01 -0.09 0.07 0.00 -0.01 0.03 0.02 29 1 -0.16 -0.17 0.01 -0.09 0.07 0.00 0.01 -0.03 0.02 30 1 0.31 -0.32 0.00 -0.18 0.10 0.00 0.00 0.00 -0.03 31 6 -0.04 0.06 -0.12 0.03 -0.01 0.02 0.00 0.01 -0.01 32 1 -0.10 -0.07 -0.09 0.09 0.12 -0.08 0.01 0.02 -0.01 33 1 -0.13 0.14 -0.35 0.13 -0.09 0.16 0.01 0.01 0.01 34 1 -0.09 -0.09 -0.03 0.09 0.03 0.01 0.01 0.03 -0.02 35 6 -0.04 0.06 0.12 0.03 -0.01 -0.02 0.00 -0.01 -0.01 36 1 -0.10 -0.07 0.09 0.09 0.12 0.08 -0.01 -0.02 -0.01 37 1 -0.09 -0.09 0.03 0.09 0.03 -0.01 -0.01 -0.03 -0.02 38 1 -0.13 0.14 0.35 0.13 -0.09 -0.16 -0.01 -0.01 0.01 39 1 0.06 -0.12 0.00 0.04 -0.22 0.00 0.00 0.00 -0.58 31 32 33 A' A" A' Frequencies -- 587.1045 649.6860 721.5764 Red. masses -- 3.7012 3.4285 5.8892 Frc consts -- 0.7517 0.8526 1.8066 IR Inten -- 6.6983 2.5354 24.7281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.12 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 2 6 0.08 -0.01 0.00 0.00 0.00 0.00 -0.12 -0.14 0.00 3 1 0.08 -0.18 0.01 -0.01 -0.02 -0.01 -0.12 -0.18 0.00 4 1 0.08 -0.18 -0.01 0.01 0.02 -0.01 -0.12 -0.18 0.00 5 1 0.33 0.13 0.00 0.00 0.00 -0.02 -0.06 -0.11 0.00 6 6 -0.08 0.01 0.11 -0.03 0.02 0.04 0.05 -0.01 -0.07 7 1 -0.02 -0.06 0.11 -0.04 0.03 0.02 0.02 0.03 -0.04 8 1 -0.15 -0.02 0.26 -0.01 0.03 -0.02 0.10 0.01 -0.13 9 1 0.00 -0.06 0.05 -0.06 0.05 0.06 0.05 0.02 -0.07 10 6 -0.08 0.01 -0.11 0.03 -0.02 0.04 0.05 -0.01 0.07 11 1 -0.02 -0.06 -0.11 0.04 -0.03 0.02 0.02 0.03 0.04 12 1 0.00 -0.06 -0.05 0.06 -0.05 0.06 0.05 0.02 0.07 13 1 -0.15 -0.02 -0.26 0.01 -0.03 -0.02 0.10 0.01 0.13 14 6 0.09 0.06 0.00 0.00 0.00 -0.15 0.14 0.22 0.00 15 6 0.07 0.09 0.00 0.00 0.00 -0.07 0.30 0.21 0.00 16 6 -0.05 0.04 0.00 0.00 0.00 0.39 0.06 0.10 0.00 17 6 -0.06 -0.06 0.00 0.00 0.00 -0.10 -0.02 -0.12 0.00 18 6 0.08 -0.15 0.00 0.00 0.00 0.02 -0.11 -0.01 0.00 19 6 0.10 -0.05 0.00 0.00 0.00 0.08 -0.07 -0.05 0.00 20 8 -0.07 0.16 0.00 0.00 0.00 -0.03 -0.19 -0.09 0.00 21 1 -0.01 0.29 0.00 0.00 0.00 -0.04 -0.11 0.07 0.00 22 6 0.10 -0.16 0.00 0.00 0.00 0.02 -0.10 0.17 0.00 23 8 -0.07 0.04 0.00 0.00 0.00 -0.01 0.10 -0.04 0.00 24 1 0.27 -0.13 0.00 0.00 0.00 0.08 -0.24 0.14 0.00 25 1 -0.19 -0.10 0.00 0.00 0.00 -0.66 -0.05 -0.12 0.00 26 6 -0.03 -0.06 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 27 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 0.00 28 1 0.07 0.04 0.00 -0.06 0.03 0.04 -0.05 0.03 0.01 29 1 0.07 0.04 0.00 0.06 -0.03 0.04 -0.05 0.03 -0.01 30 1 -0.11 0.09 0.00 0.00 0.00 0.02 -0.11 0.03 0.00 31 6 0.01 -0.04 0.06 0.00 0.05 -0.06 0.02 -0.07 0.10 32 1 0.02 -0.01 0.07 0.03 0.11 -0.07 0.01 -0.08 0.12 33 1 0.03 -0.06 0.12 0.03 0.03 0.07 0.01 -0.07 0.11 34 1 0.02 0.01 0.03 0.04 0.14 -0.11 0.01 -0.07 0.11 35 6 0.01 -0.04 -0.06 0.00 -0.05 -0.06 0.02 -0.07 -0.10 36 1 0.02 -0.01 -0.07 -0.03 -0.11 -0.07 0.01 -0.08 -0.12 37 1 0.02 0.01 -0.03 -0.04 -0.14 -0.11 0.01 -0.07 -0.11 38 1 0.03 -0.06 -0.12 -0.03 -0.03 0.07 0.01 -0.07 -0.11 39 1 0.08 0.17 0.00 0.00 0.00 -0.42 0.31 0.25 0.00 34 35 36 A' A" A" Frequencies -- 747.8209 761.5134 805.5491 Red. masses -- 5.6609 6.3975 1.0782 Frc consts -- 1.8652 2.1858 0.4122 IR Inten -- 18.6963 8.6716 92.7367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 -0.02 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 4 1 -0.03 -0.02 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 5 1 -0.04 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 6 6 0.02 0.00 -0.03 -0.04 0.00 0.04 0.00 0.00 0.00 7 1 0.03 -0.01 -0.04 -0.08 0.06 0.07 0.01 0.00 0.00 8 1 0.01 -0.01 -0.02 0.00 0.02 -0.06 0.00 0.00 0.01 9 1 0.03 -0.01 -0.04 -0.07 0.08 0.08 0.01 -0.01 -0.01 10 6 0.02 0.00 0.03 0.04 0.00 0.04 0.00 0.00 0.00 11 1 0.03 -0.01 0.04 0.08 -0.06 0.07 -0.01 0.00 0.00 12 1 0.03 -0.01 0.04 0.07 -0.08 0.08 -0.01 0.01 -0.01 13 1 0.01 -0.01 0.02 0.00 -0.02 -0.06 0.00 0.00 0.01 14 6 -0.06 0.02 0.00 0.00 0.00 -0.39 0.00 0.00 0.03 15 6 -0.06 0.05 0.00 0.00 0.00 0.10 0.00 0.00 -0.01 16 6 0.16 0.11 0.00 0.00 0.00 -0.13 0.00 0.00 0.01 17 6 0.22 0.25 0.00 0.00 0.00 0.10 0.00 0.00 -0.01 18 6 0.20 0.09 0.00 0.00 0.00 -0.24 0.00 0.00 -0.01 19 6 -0.05 -0.01 0.00 0.00 0.00 0.48 0.00 0.00 -0.01 20 8 -0.06 -0.13 0.00 0.00 0.00 -0.08 0.00 0.00 -0.05 21 1 -0.10 -0.21 0.00 0.00 0.00 0.10 0.00 0.00 1.00 22 6 0.05 -0.20 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 23 8 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 24 1 0.11 -0.19 0.00 0.00 0.00 0.23 0.00 0.00 0.04 25 1 0.24 0.26 0.00 0.00 0.00 0.28 0.00 0.00 -0.01 26 6 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.19 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.26 0.07 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 29 1 -0.26 0.07 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 30 1 -0.14 0.04 0.00 0.00 0.00 0.02 0.00 0.00 0.00 31 6 0.02 -0.09 0.13 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 -0.10 0.13 -0.01 -0.02 0.01 0.00 0.00 0.00 33 1 0.01 -0.09 0.13 -0.01 0.00 -0.02 0.00 0.00 0.00 34 1 0.02 -0.11 0.15 -0.01 -0.02 0.01 0.00 0.00 0.00 35 6 0.02 -0.09 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 -0.10 -0.13 0.01 0.02 0.01 0.00 0.00 0.00 37 1 0.02 -0.11 -0.15 0.01 0.02 0.01 0.00 0.00 0.00 38 1 0.01 -0.09 -0.13 0.01 0.00 -0.02 0.00 0.00 0.00 39 1 -0.09 -0.07 0.00 0.00 0.00 0.54 0.00 0.00 -0.01 37 38 39 A' A' A" Frequencies -- 810.5418 838.8254 903.8243 Red. masses -- 3.5263 3.1357 1.4715 Frc consts -- 1.3650 1.2999 0.7082 IR Inten -- 6.5540 10.7492 7.8058 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.15 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 2 6 0.13 0.08 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 3 1 0.13 0.24 0.00 -0.04 -0.09 0.00 -0.01 -0.01 0.00 4 1 0.13 0.24 0.00 -0.04 -0.09 0.00 0.01 0.01 0.00 5 1 -0.07 -0.03 0.00 0.05 0.03 0.00 0.00 0.00 -0.01 6 6 -0.10 -0.01 0.17 0.02 0.01 -0.03 0.00 0.00 0.00 7 1 -0.21 0.12 0.23 0.04 -0.02 -0.05 0.00 0.00 0.00 8 1 0.02 0.05 -0.07 -0.01 -0.01 0.03 0.01 0.00 -0.01 9 1 -0.22 0.12 0.27 0.04 -0.03 -0.05 0.00 0.00 0.00 10 6 -0.10 -0.01 -0.17 0.02 0.01 0.03 0.00 0.00 0.00 11 1 -0.21 0.12 -0.23 0.04 -0.02 0.05 0.00 0.00 0.00 12 1 -0.22 0.12 -0.27 0.04 -0.03 0.05 0.00 0.00 0.00 13 1 0.02 0.05 0.07 -0.01 -0.01 -0.03 -0.01 0.00 -0.01 14 6 0.12 -0.11 0.00 0.05 0.04 0.00 0.00 0.00 0.01 15 6 0.08 0.00 0.00 0.12 0.00 0.00 0.00 0.00 -0.04 16 6 -0.01 0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.09 17 6 -0.01 0.13 0.00 0.02 0.16 0.00 0.00 0.00 -0.16 18 6 0.01 0.07 0.00 0.07 0.06 0.00 0.00 0.00 0.02 19 6 0.04 -0.08 0.00 -0.01 -0.02 0.00 0.00 0.00 0.02 20 8 -0.09 -0.08 0.00 -0.09 -0.09 0.00 0.00 0.00 0.00 21 1 -0.03 0.03 0.00 -0.07 -0.06 0.00 0.00 0.00 -0.03 22 6 -0.07 0.08 0.00 0.03 -0.06 0.00 0.00 0.00 0.03 23 8 0.01 -0.02 0.00 -0.03 0.01 0.00 0.00 0.00 -0.01 24 1 -0.18 0.06 0.00 0.03 -0.06 0.00 0.00 0.00 -0.16 25 1 0.05 0.16 0.00 0.14 0.20 0.00 0.00 0.00 0.93 26 6 0.01 0.01 0.00 -0.12 -0.15 0.00 0.00 0.00 0.04 27 6 -0.02 0.00 0.00 0.09 -0.10 0.00 0.00 0.00 0.02 28 1 -0.03 0.00 0.00 0.30 -0.01 0.01 0.08 -0.04 -0.02 29 1 -0.03 0.00 0.00 0.30 -0.01 -0.01 -0.08 0.04 -0.02 30 1 0.00 -0.01 0.00 -0.15 0.11 0.00 0.00 0.00 -0.02 31 6 0.00 -0.01 0.01 -0.05 0.05 -0.13 0.00 0.03 -0.03 32 1 0.00 -0.02 0.02 0.02 0.22 -0.20 -0.01 0.01 -0.02 33 1 -0.01 0.00 -0.01 0.06 -0.04 0.14 0.01 0.02 -0.03 34 1 0.00 -0.02 0.02 0.03 0.23 -0.24 0.00 0.02 -0.03 35 6 0.00 -0.01 -0.01 -0.05 0.05 0.13 0.00 -0.03 -0.03 36 1 0.00 -0.02 -0.02 0.02 0.22 0.20 0.01 -0.01 -0.02 37 1 0.00 -0.02 -0.02 0.03 0.23 0.24 0.00 -0.02 -0.03 38 1 -0.01 0.00 0.01 0.06 -0.04 -0.14 -0.01 -0.02 -0.03 39 1 0.12 0.14 0.00 0.14 0.08 0.00 0.00 0.00 0.20 40 41 42 A' A" A" Frequencies -- 923.3102 934.2313 936.8792 Red. masses -- 3.0941 1.8119 1.7498 Frc consts -- 1.5541 0.9317 0.9049 IR Inten -- 1.6456 0.2343 0.7102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.08 0.00 0.00 0.00 0.15 0.00 0.00 -0.06 2 6 -0.03 0.06 0.00 0.00 0.00 0.07 0.00 0.00 -0.03 3 1 -0.01 -0.20 0.02 -0.22 -0.24 -0.08 0.08 0.09 0.03 4 1 -0.01 -0.20 -0.02 0.22 0.24 -0.08 -0.08 -0.09 0.03 5 1 0.30 0.24 0.00 0.00 0.00 -0.12 0.00 0.00 0.04 6 6 0.01 0.02 -0.08 0.11 -0.04 -0.06 -0.04 0.02 0.02 7 1 0.07 -0.04 0.00 0.02 0.05 -0.20 -0.01 -0.02 0.09 8 1 -0.03 0.00 0.14 0.14 -0.03 -0.36 -0.06 0.01 0.15 9 1 0.20 -0.07 -0.22 -0.15 0.09 0.12 0.07 -0.04 -0.06 10 6 0.01 0.02 0.08 -0.11 0.04 -0.06 0.04 -0.02 0.02 11 1 0.07 -0.04 0.00 -0.02 -0.05 -0.20 0.01 0.02 0.09 12 1 0.20 -0.07 0.22 0.15 -0.09 0.12 -0.07 0.04 -0.06 13 1 -0.03 0.00 -0.14 -0.14 0.03 -0.36 0.06 -0.01 0.15 14 6 0.08 -0.14 0.00 0.00 0.00 0.01 0.00 0.00 0.01 15 6 0.10 -0.14 0.00 0.00 0.00 -0.06 0.00 0.00 -0.01 16 6 -0.09 -0.09 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 17 6 -0.12 0.16 0.00 0.00 0.00 0.03 0.00 0.00 0.03 18 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.08 -0.07 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 20 8 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.09 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 6 -0.02 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 23 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.06 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 25 1 -0.07 0.18 0.00 0.00 0.00 -0.19 0.00 0.00 -0.21 26 6 0.05 0.08 0.00 0.00 0.00 0.05 0.00 0.00 0.14 27 6 0.00 0.05 0.00 0.00 0.00 0.03 0.00 0.00 0.08 28 1 -0.18 -0.02 -0.01 0.11 -0.05 -0.03 0.33 -0.14 -0.09 29 1 -0.18 -0.02 0.01 -0.11 0.05 -0.03 -0.33 0.14 -0.09 30 1 0.22 -0.14 0.00 0.00 0.00 -0.03 0.00 0.00 -0.13 31 6 0.03 0.00 0.05 0.00 0.04 -0.02 0.00 0.11 -0.06 32 1 -0.02 -0.10 0.06 -0.02 0.01 -0.07 -0.06 -0.02 -0.17 33 1 -0.04 0.06 -0.15 -0.02 0.05 -0.11 -0.05 0.15 -0.37 34 1 -0.03 -0.12 0.12 -0.01 -0.05 0.03 -0.03 -0.17 0.12 35 6 0.03 0.00 -0.05 0.00 -0.04 -0.02 0.00 -0.11 -0.06 36 1 -0.02 -0.10 -0.06 0.02 -0.01 -0.07 0.06 0.02 -0.17 37 1 -0.03 -0.12 -0.12 0.01 0.05 0.03 0.03 0.17 0.12 38 1 -0.04 0.06 0.15 0.02 -0.05 -0.11 0.05 -0.15 -0.37 39 1 0.13 -0.03 0.00 0.00 0.00 0.31 0.00 0.00 0.04 43 44 45 A' A' A" Frequencies -- 946.9763 947.7819 954.0994 Red. masses -- 1.7568 1.7807 1.3826 Frc consts -- 0.9282 0.9425 0.7415 IR Inten -- 1.7344 2.1485 2.3771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.08 0.00 -0.04 -0.05 0.00 0.00 0.00 0.03 2 6 0.06 0.12 0.00 0.04 0.05 0.00 0.00 0.00 0.00 3 1 0.09 -0.05 0.02 0.04 0.01 0.01 0.02 0.01 0.01 4 1 0.09 -0.05 -0.02 0.04 0.01 -0.01 -0.02 -0.01 0.01 5 1 0.29 0.25 0.00 0.09 0.08 0.00 0.00 0.00 0.01 6 6 -0.02 -0.07 -0.06 -0.01 -0.03 -0.02 0.04 0.00 0.01 7 1 -0.16 0.13 0.31 -0.08 0.06 0.14 0.03 0.00 -0.15 8 1 0.23 0.04 -0.19 0.11 0.02 -0.10 0.02 -0.01 -0.13 9 1 0.18 0.08 -0.17 0.06 0.04 -0.06 -0.13 0.03 0.12 10 6 -0.02 -0.07 0.06 -0.01 -0.03 0.02 -0.04 0.00 0.01 11 1 -0.16 0.13 -0.31 -0.08 0.06 -0.14 -0.03 0.00 -0.15 12 1 0.18 0.08 0.17 0.06 0.04 0.06 0.13 -0.03 0.12 13 1 0.23 0.04 0.19 0.11 0.02 0.10 -0.02 0.01 -0.13 14 6 -0.01 0.02 0.00 -0.02 0.03 0.00 0.00 0.00 -0.05 15 6 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.15 16 6 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 17 6 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 -0.03 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.01 0.00 -0.03 0.03 0.00 0.00 0.00 -0.01 20 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.02 0.00 -0.02 -0.04 0.00 0.00 0.00 0.03 22 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 1 0.01 0.00 0.00 0.05 -0.02 0.00 0.00 0.00 -0.07 25 1 -0.01 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.19 26 6 0.03 -0.05 0.00 -0.11 0.08 0.00 0.00 0.00 0.01 27 6 -0.06 -0.01 0.00 0.14 0.00 0.00 0.00 0.00 0.01 28 1 0.06 0.05 0.01 -0.04 -0.10 -0.02 0.05 -0.02 -0.01 29 1 0.06 0.05 -0.01 -0.04 -0.10 0.02 -0.05 0.02 -0.01 30 1 -0.22 0.12 0.00 0.38 -0.21 0.00 0.00 0.00 -0.05 31 6 0.02 0.00 -0.04 -0.06 -0.01 0.07 0.01 0.02 0.00 32 1 -0.01 -0.06 0.11 0.04 0.18 -0.30 -0.02 -0.04 0.00 33 1 -0.05 0.06 -0.04 0.13 -0.19 0.16 -0.02 0.04 -0.09 34 1 -0.06 0.09 -0.10 0.15 -0.16 0.19 -0.02 -0.05 0.04 35 6 0.02 0.00 0.04 -0.06 -0.01 -0.07 -0.01 -0.02 0.00 36 1 -0.01 -0.06 -0.11 0.04 0.18 0.30 0.02 0.04 0.00 37 1 -0.06 0.09 0.10 0.15 -0.16 -0.19 0.02 0.05 0.04 38 1 -0.05 0.06 0.04 0.13 -0.19 -0.16 0.02 -0.04 -0.09 39 1 0.00 0.05 0.00 0.01 0.00 0.00 0.00 0.00 -0.85 46 47 48 A" A" A' Frequencies -- 972.5412 975.8037 979.0859 Red. masses -- 1.1982 1.2053 3.8297 Frc consts -- 0.6677 0.6762 2.1630 IR Inten -- 0.0905 0.5034 15.8242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.08 0.06 -0.02 0.00 3 1 0.01 0.01 0.00 -0.28 -0.27 -0.11 0.04 0.20 -0.02 4 1 -0.01 -0.01 0.00 0.28 0.27 -0.11 0.04 0.20 0.02 5 1 0.00 0.00 0.01 0.00 0.00 -0.17 -0.23 -0.18 0.00 6 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.00 -0.02 0.02 7 1 0.00 0.00 -0.01 -0.11 0.07 0.34 -0.04 0.03 0.01 8 1 -0.01 0.00 0.00 0.15 0.06 0.03 0.05 0.01 -0.10 9 1 -0.01 0.00 0.01 0.26 0.03 -0.23 -0.05 0.04 0.07 10 6 0.00 0.00 0.00 0.05 0.03 -0.04 0.00 -0.02 -0.02 11 1 0.00 0.00 -0.01 0.11 -0.07 0.34 -0.04 0.03 -0.01 12 1 0.01 0.00 0.01 -0.26 -0.03 -0.23 -0.05 0.04 -0.07 13 1 0.01 0.00 0.00 -0.15 -0.06 0.03 0.05 0.01 0.10 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 0.14 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.04 0.21 -0.11 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.11 -0.08 0.00 17 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.13 0.06 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.18 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.12 -0.26 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.17 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 24 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.36 -0.13 0.00 25 1 0.00 0.00 -0.06 0.00 0.00 0.03 -0.16 0.05 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 27 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.02 0.01 0.00 28 1 0.33 -0.15 -0.11 0.02 -0.01 -0.01 -0.03 0.02 0.00 29 1 -0.33 0.15 -0.11 -0.02 0.01 -0.01 -0.03 0.02 0.00 30 1 0.00 0.00 -0.15 0.00 0.00 -0.02 0.00 0.00 0.00 31 6 0.04 -0.05 -0.04 0.00 0.00 0.00 0.04 0.01 0.01 32 1 0.00 -0.12 0.37 0.00 -0.02 0.02 -0.03 -0.14 0.13 33 1 -0.10 0.09 0.10 -0.01 0.01 -0.02 -0.08 0.12 -0.18 34 1 -0.13 0.26 -0.26 -0.01 0.00 0.00 -0.07 -0.05 0.03 35 6 -0.04 0.05 -0.04 0.00 0.00 0.00 0.04 0.01 -0.01 36 1 0.00 0.12 0.37 0.00 0.02 0.02 -0.03 -0.14 -0.13 37 1 0.13 -0.26 -0.26 0.01 0.00 0.00 -0.07 -0.05 -0.03 38 1 0.10 -0.09 0.10 0.01 -0.01 -0.02 -0.08 0.12 0.18 39 1 0.00 0.00 0.01 0.00 0.00 -0.23 0.20 -0.14 0.00 49 50 51 A" A' A" Frequencies -- 1021.8324 1056.7491 1060.6193 Red. masses -- 1.6915 1.3937 1.3905 Frc consts -- 1.0406 0.9170 0.9216 IR Inten -- 0.4155 1.0189 0.3099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.06 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 3 1 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.14 -0.14 -0.05 4 1 0.00 0.00 0.00 -0.01 -0.03 0.00 0.14 0.14 -0.05 5 1 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 -0.07 6 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.09 -0.04 7 1 0.01 -0.01 -0.01 -0.02 0.02 0.00 0.22 -0.16 -0.22 8 1 -0.01 0.00 0.02 0.03 0.00 -0.05 -0.21 -0.02 0.31 9 1 0.00 -0.01 -0.01 -0.03 0.02 0.03 0.06 -0.17 -0.10 10 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.09 -0.04 11 1 -0.01 0.01 -0.01 -0.02 0.02 0.00 -0.22 0.16 -0.22 12 1 0.00 0.01 -0.01 -0.03 0.02 -0.03 -0.06 0.17 -0.10 13 1 0.01 0.00 0.02 0.03 0.00 0.05 0.21 0.02 0.31 14 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 -0.04 15 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 16 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 17 6 0.00 0.00 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.09 -0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.95 0.02 0.00 0.00 0.00 0.00 0.02 25 1 0.00 0.00 -0.18 -0.07 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.05 -0.05 0.00 0.00 0.00 0.03 27 6 0.00 0.00 0.00 0.01 0.12 0.00 0.00 0.00 0.03 28 1 0.01 0.00 0.00 -0.36 -0.07 -0.04 0.10 -0.05 -0.03 29 1 -0.01 0.00 0.00 -0.36 -0.07 0.04 -0.10 0.05 -0.03 30 1 0.00 0.00 0.00 0.44 -0.25 0.00 0.00 0.00 -0.04 31 6 0.00 0.00 0.00 -0.01 -0.05 -0.06 -0.05 -0.01 -0.02 32 1 0.00 0.00 0.00 0.04 0.07 0.11 0.03 0.16 -0.14 33 1 0.00 0.00 0.00 0.01 -0.07 0.24 0.07 -0.12 0.19 34 1 0.00 0.00 0.00 0.00 0.25 -0.25 0.08 0.07 -0.05 35 6 0.00 0.00 0.00 -0.01 -0.05 0.06 0.05 0.01 -0.02 36 1 0.00 0.00 0.00 0.04 0.07 -0.11 -0.03 -0.16 -0.14 37 1 0.00 0.00 0.00 0.00 0.25 0.25 -0.08 -0.07 -0.05 38 1 0.00 0.00 0.00 0.01 -0.07 -0.24 -0.07 0.12 0.19 39 1 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 -0.05 52 53 54 A" A' A' Frequencies -- 1061.3869 1067.9140 1166.6982 Red. masses -- 1.3879 1.3857 1.9394 Frc consts -- 0.9212 0.9311 1.5554 IR Inten -- 0.0520 1.1785 8.8816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.05 0.04 0.00 0.05 0.02 0.00 2 6 0.00 0.00 0.03 -0.11 0.05 0.00 0.00 -0.02 0.00 3 1 -0.08 -0.08 -0.03 -0.06 -0.36 0.05 -0.01 0.01 -0.01 4 1 0.08 0.08 -0.03 -0.06 -0.36 -0.05 -0.01 0.01 0.01 5 1 0.00 0.00 -0.04 0.38 0.31 0.00 -0.05 -0.05 0.00 6 6 0.01 0.05 -0.02 0.05 -0.03 0.06 -0.03 -0.01 -0.01 7 1 0.13 -0.10 -0.13 -0.06 0.07 -0.11 -0.03 0.01 0.11 8 1 -0.13 -0.01 0.19 0.08 -0.02 -0.25 0.02 0.01 0.06 9 1 0.04 -0.10 -0.06 -0.22 0.11 0.25 0.07 -0.01 -0.08 10 6 -0.01 -0.05 -0.02 0.05 -0.03 -0.06 -0.03 -0.01 0.01 11 1 -0.13 0.10 -0.13 -0.06 0.07 0.11 -0.03 0.01 -0.11 12 1 -0.04 0.10 -0.06 -0.22 0.11 -0.25 0.07 -0.01 0.08 13 1 0.13 0.01 0.19 0.08 -0.02 0.25 0.02 0.01 -0.06 14 6 0.00 0.00 -0.02 0.01 0.01 0.00 0.08 0.05 0.00 15 6 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.09 0.08 0.00 16 6 0.00 0.00 0.04 -0.02 -0.03 0.00 -0.13 -0.13 0.00 17 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.08 -0.06 0.00 18 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.04 0.00 19 6 0.00 0.00 0.01 -0.02 0.01 0.00 0.01 0.02 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 21 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.01 0.00 22 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.03 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 1 0.00 0.00 0.01 0.03 -0.01 0.00 0.07 -0.02 0.00 25 1 0.00 0.00 0.02 0.06 0.02 0.00 0.67 0.12 0.00 26 6 0.00 0.00 -0.06 0.00 0.01 0.00 -0.03 -0.03 0.00 27 6 0.00 0.00 -0.05 0.00 -0.01 0.00 0.02 0.04 0.00 28 1 -0.17 0.08 0.04 0.02 0.00 0.00 -0.10 -0.04 -0.02 29 1 0.17 -0.08 0.04 0.02 0.00 0.00 -0.10 -0.04 0.02 30 1 0.00 0.00 0.06 -0.02 0.02 0.00 0.20 -0.11 0.00 31 6 0.09 0.02 0.03 0.01 0.01 0.01 0.04 0.02 0.01 32 1 -0.05 -0.26 0.23 -0.01 -0.02 -0.01 -0.02 -0.09 0.03 33 1 -0.12 0.20 -0.31 -0.01 0.02 -0.06 -0.06 0.10 -0.17 34 1 -0.14 -0.11 0.09 -0.01 -0.04 0.04 -0.07 -0.05 0.04 35 6 -0.09 -0.02 0.03 0.01 0.01 -0.01 0.04 0.02 -0.01 36 1 0.05 0.26 0.23 -0.01 -0.02 0.01 -0.02 -0.09 -0.03 37 1 0.14 0.11 0.09 -0.01 -0.04 -0.04 -0.07 -0.05 -0.04 38 1 0.12 -0.20 -0.31 -0.01 0.02 0.06 -0.06 0.10 0.17 39 1 0.00 0.00 0.07 -0.02 -0.03 0.00 -0.01 0.44 0.00 55 56 57 A' A" A" Frequencies -- 1210.8856 1236.9771 1239.1214 Red. masses -- 2.6100 2.6190 2.7060 Frc consts -- 2.2548 2.3611 2.4480 IR Inten -- 63.7582 5.3318 3.0076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 0.00 0.00 0.00 0.32 0.00 0.00 -0.04 2 6 0.05 -0.06 0.00 0.00 0.00 -0.14 0.00 0.00 0.02 3 1 -0.02 0.17 -0.05 0.35 0.28 0.12 -0.04 -0.03 -0.01 4 1 -0.02 0.17 0.05 -0.35 -0.28 0.12 0.04 0.03 -0.01 5 1 -0.23 -0.21 0.00 0.00 0.00 0.30 0.00 0.00 -0.04 6 6 0.02 -0.07 0.01 -0.02 -0.02 -0.09 0.00 0.00 0.01 7 1 -0.12 0.09 0.03 0.02 -0.04 0.14 0.00 0.00 -0.02 8 1 0.17 0.01 -0.25 0.14 0.04 0.04 -0.01 0.00 -0.01 9 1 -0.02 0.13 0.06 0.23 -0.02 -0.25 -0.03 0.00 0.03 10 6 0.02 -0.07 -0.01 0.02 0.02 -0.09 0.00 0.00 0.01 11 1 -0.12 0.09 -0.03 -0.02 0.04 0.14 0.00 0.00 -0.02 12 1 -0.02 0.13 -0.06 -0.23 0.02 -0.25 0.03 0.00 0.03 13 1 0.17 0.01 0.25 -0.14 -0.04 0.04 0.01 0.00 -0.01 14 6 -0.08 0.16 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 15 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 6 0.01 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 17 6 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 6 0.11 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.07 -0.12 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.12 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.19 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.09 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 26 6 0.02 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 0.33 27 6 0.00 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 -0.14 28 1 -0.10 -0.03 -0.02 -0.04 0.03 0.01 -0.38 0.23 0.12 29 1 -0.10 -0.03 0.02 0.04 -0.03 0.01 0.38 -0.23 0.12 30 1 0.07 -0.03 0.00 0.00 0.00 0.03 0.00 0.00 0.28 31 6 0.00 0.06 0.02 0.00 0.00 -0.01 0.02 -0.01 -0.10 32 1 -0.03 -0.03 -0.14 0.00 0.01 0.02 0.03 0.05 0.13 33 1 0.02 0.04 -0.20 -0.01 0.01 0.00 -0.10 0.11 0.04 34 1 0.00 -0.12 0.13 -0.01 0.03 -0.03 -0.07 0.22 -0.26 35 6 0.00 0.06 -0.02 0.00 0.00 -0.01 -0.02 0.01 -0.10 36 1 -0.03 -0.03 0.14 0.00 -0.01 0.02 -0.03 -0.05 0.13 37 1 0.00 -0.12 -0.13 0.01 -0.03 -0.03 0.07 -0.22 -0.26 38 1 0.02 0.04 0.20 0.01 -0.01 0.00 0.10 -0.11 0.04 39 1 -0.10 -0.30 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 58 59 60 A' A' A' Frequencies -- 1239.7424 1250.2869 1262.7603 Red. masses -- 2.5612 2.5567 2.0377 Frc consts -- 2.3193 2.3548 1.9144 IR Inten -- 15.6800 4.0429 81.7577 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.05 0.00 0.06 0.11 0.00 0.08 -0.05 0.00 2 6 -0.07 -0.02 0.00 0.00 -0.04 0.00 -0.03 0.02 0.00 3 1 -0.04 -0.19 0.03 -0.03 0.02 -0.02 0.01 -0.10 0.03 4 1 -0.04 -0.19 -0.03 -0.03 0.02 0.02 0.01 -0.10 -0.03 5 1 0.04 0.04 0.00 -0.11 -0.10 0.00 0.09 0.08 0.00 6 6 -0.11 -0.01 -0.02 -0.03 -0.04 0.00 -0.02 0.02 -0.01 7 1 -0.07 -0.01 0.35 -0.09 0.05 0.13 0.03 -0.04 0.05 8 1 0.12 0.08 0.20 0.13 0.03 -0.06 -0.03 0.01 0.10 9 1 0.21 0.03 -0.21 0.06 0.09 -0.04 0.03 -0.04 -0.05 10 6 -0.11 -0.01 0.02 -0.03 -0.04 0.00 -0.02 0.02 0.01 11 1 -0.07 -0.01 -0.35 -0.09 0.05 -0.13 0.03 -0.04 -0.05 12 1 0.21 0.03 0.21 0.06 0.09 0.04 0.03 -0.04 0.05 13 1 0.12 0.08 -0.20 0.13 0.03 0.06 -0.03 0.01 -0.10 14 6 0.04 0.05 0.00 -0.01 0.04 0.00 -0.02 0.00 0.00 15 6 -0.02 -0.06 0.00 0.00 -0.06 0.00 0.01 0.00 0.00 16 6 0.04 0.02 0.00 -0.04 0.01 0.00 0.00 -0.01 0.00 17 6 -0.02 0.04 0.00 0.02 0.03 0.00 0.02 -0.04 0.00 18 6 -0.06 -0.03 0.00 0.02 -0.03 0.00 0.18 0.02 0.00 19 6 -0.04 -0.01 0.00 0.00 -0.06 0.00 -0.02 0.07 0.00 20 8 0.01 0.01 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 21 1 0.00 0.01 0.00 0.06 0.12 0.00 -0.07 -0.17 0.00 22 6 0.01 -0.01 0.00 -0.01 0.03 0.00 -0.04 0.02 0.00 23 8 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 24 1 0.08 0.01 0.00 -0.05 0.02 0.00 -0.30 -0.02 0.00 25 1 -0.12 0.02 0.00 0.17 0.08 0.00 -0.63 -0.26 0.00 26 6 0.09 -0.05 0.00 -0.18 0.21 0.00 -0.15 -0.07 0.00 27 6 -0.03 0.00 0.00 0.05 -0.05 0.00 0.04 0.04 0.00 28 1 -0.03 0.01 0.01 0.18 0.00 0.01 -0.06 -0.07 -0.04 29 1 -0.03 0.01 -0.01 0.18 0.00 -0.01 -0.06 -0.07 0.04 30 1 -0.08 0.05 0.00 0.00 0.01 0.00 0.21 -0.11 0.00 31 6 -0.04 0.02 0.01 0.06 -0.08 -0.02 0.05 0.02 0.00 32 1 -0.01 0.07 -0.14 0.04 -0.09 0.34 -0.04 -0.15 0.09 33 1 0.06 -0.07 -0.01 -0.13 0.09 0.16 -0.05 0.11 -0.13 34 1 0.07 -0.04 0.06 -0.12 0.15 -0.19 -0.11 -0.05 0.02 35 6 -0.04 0.02 -0.01 0.06 -0.08 0.02 0.05 0.02 0.00 36 1 -0.01 0.07 0.14 0.04 -0.09 -0.34 -0.04 -0.15 -0.09 37 1 0.07 -0.04 -0.06 -0.12 0.15 0.19 -0.11 -0.05 -0.02 38 1 0.06 -0.07 0.01 -0.13 0.09 -0.16 -0.05 0.11 0.13 39 1 -0.08 -0.32 0.00 -0.06 -0.31 0.00 0.03 0.08 0.00 61 62 63 A' A' A' Frequencies -- 1290.8898 1320.3011 1335.0017 Red. masses -- 2.3446 4.3332 2.9128 Frc consts -- 2.3020 4.4505 3.0586 IR Inten -- 35.0205 39.3775 15.0865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 0.04 -0.20 0.00 -0.08 0.01 0.00 2 6 0.01 -0.06 0.00 -0.02 0.05 0.00 0.02 -0.03 0.00 3 1 -0.07 0.09 -0.06 0.06 -0.10 0.06 0.00 0.12 -0.03 4 1 -0.07 0.09 0.06 0.06 -0.10 -0.06 0.00 0.12 0.03 5 1 -0.14 -0.14 0.00 0.16 0.14 0.00 0.02 -0.02 0.00 6 6 0.00 -0.06 0.00 -0.01 0.05 0.00 0.01 0.00 0.01 7 1 -0.14 0.11 0.10 0.13 -0.12 -0.04 0.01 0.00 -0.07 8 1 0.11 0.00 -0.10 -0.07 0.02 0.08 0.03 0.01 -0.06 9 1 0.00 0.14 0.02 0.02 -0.14 -0.04 0.01 0.01 0.00 10 6 0.00 -0.06 0.00 -0.01 0.05 0.00 0.01 0.00 -0.01 11 1 -0.14 0.11 -0.10 0.13 -0.12 0.04 0.01 0.00 0.07 12 1 0.00 0.14 -0.02 0.02 -0.14 0.04 0.01 0.01 0.00 13 1 0.11 0.00 0.10 -0.07 0.02 -0.08 0.03 0.01 0.06 14 6 0.04 -0.10 0.00 -0.08 0.21 0.00 0.21 0.06 0.00 15 6 -0.02 -0.02 0.00 -0.05 0.04 0.00 -0.12 -0.07 0.00 16 6 -0.03 -0.06 0.00 -0.08 -0.21 0.00 0.00 0.08 0.00 17 6 0.00 -0.06 0.00 -0.08 -0.04 0.00 0.01 -0.04 0.00 18 6 0.08 0.07 0.00 0.16 0.04 0.00 -0.06 0.03 0.00 19 6 0.01 0.12 0.00 0.16 0.03 0.00 0.15 0.18 0.00 20 8 -0.04 -0.03 0.00 -0.06 -0.06 0.00 -0.11 -0.09 0.00 21 1 -0.11 -0.22 0.00 0.08 0.18 0.00 -0.04 0.01 0.00 22 6 -0.01 -0.02 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 23 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.02 0.01 0.00 24 1 -0.14 -0.03 0.00 -0.30 -0.05 0.00 0.14 0.00 0.00 25 1 -0.40 -0.20 0.00 0.01 -0.02 0.00 -0.14 -0.10 0.00 26 6 0.11 0.08 0.00 0.15 0.19 0.00 -0.03 -0.04 0.00 27 6 -0.04 -0.03 0.00 -0.04 -0.06 0.00 0.02 0.02 0.00 28 1 0.06 0.07 0.04 0.13 0.11 0.07 -0.05 -0.05 -0.03 29 1 0.06 0.07 -0.04 0.13 0.11 -0.07 -0.05 -0.05 0.03 30 1 -0.11 0.04 0.00 -0.23 0.11 0.00 -0.01 0.04 0.00 31 6 -0.04 -0.02 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 32 1 0.02 0.10 -0.02 0.06 0.17 0.01 -0.02 -0.05 0.01 33 1 0.05 -0.09 0.10 0.01 -0.08 0.14 0.01 0.01 -0.02 34 1 0.10 0.03 -0.01 0.13 0.09 -0.06 -0.02 -0.02 0.02 35 6 -0.04 -0.02 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 36 1 0.02 0.10 0.02 0.06 0.17 -0.01 -0.02 -0.05 -0.01 37 1 0.10 0.03 0.01 0.13 0.09 0.06 -0.02 -0.02 -0.02 38 1 0.05 -0.09 -0.10 0.01 -0.08 -0.14 0.01 0.01 0.02 39 1 0.10 0.48 0.00 -0.12 -0.19 0.00 -0.30 -0.79 0.00 64 65 66 A' A' A" Frequencies -- 1355.7430 1418.9000 1425.4632 Red. masses -- 7.5887 1.3670 1.2075 Frc consts -- 8.2182 1.6215 1.4456 IR Inten -- 71.0857 15.7851 1.6739 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 2 6 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 1 -0.03 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.01 0.00 4 1 -0.03 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.01 0.00 5 1 0.03 0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 0.03 6 6 -0.02 -0.03 0.00 0.01 0.00 0.00 0.05 -0.01 -0.08 7 1 -0.04 0.01 0.08 0.00 0.01 0.02 -0.09 0.15 0.33 8 1 0.08 0.02 0.01 -0.04 -0.01 0.01 -0.14 -0.08 0.36 9 1 0.01 0.07 0.00 -0.02 -0.03 0.01 -0.33 0.09 0.20 10 6 -0.02 -0.03 0.00 0.01 0.00 0.00 -0.05 0.01 -0.08 11 1 -0.04 0.01 -0.08 0.00 0.01 -0.02 0.09 -0.15 0.33 12 1 0.01 0.07 0.00 -0.02 -0.03 -0.01 0.33 -0.09 0.20 13 1 0.08 0.02 -0.01 -0.04 -0.01 -0.01 0.14 0.08 0.36 14 6 -0.24 -0.14 0.00 0.03 0.06 0.00 0.00 0.00 0.00 15 6 0.04 0.22 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 16 6 0.30 -0.12 0.00 0.04 -0.06 0.00 0.00 0.00 0.00 17 6 -0.22 -0.09 0.00 0.04 0.05 0.00 0.00 0.00 0.00 18 6 -0.18 0.36 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 19 6 0.26 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.05 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 0.17 0.33 0.00 0.07 0.16 0.00 0.00 0.00 0.00 22 6 0.10 -0.14 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 23 8 0.01 0.03 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 24 1 0.30 -0.11 0.00 0.38 0.11 0.00 0.00 0.00 0.00 25 1 -0.15 -0.05 0.00 -0.27 -0.05 0.00 0.00 0.00 0.00 26 6 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 27 6 0.02 0.00 0.00 -0.09 0.02 0.00 0.00 0.00 0.00 28 1 0.03 -0.05 -0.03 0.35 -0.02 -0.12 0.00 -0.01 0.00 29 1 0.03 -0.05 0.03 0.35 -0.02 0.12 0.00 0.01 0.00 30 1 0.04 -0.03 0.00 0.28 -0.27 0.00 0.00 0.00 -0.01 31 6 0.04 0.01 -0.01 0.00 0.03 -0.03 0.00 -0.01 0.02 32 1 -0.02 -0.10 0.09 -0.06 -0.09 0.16 0.03 0.05 -0.09 33 1 -0.05 0.08 -0.02 0.09 -0.06 0.16 -0.04 0.03 -0.10 34 1 -0.11 -0.05 0.02 0.03 -0.15 0.09 -0.01 0.10 -0.06 35 6 0.04 0.01 0.01 0.00 0.03 0.03 0.00 0.01 0.02 36 1 -0.02 -0.10 -0.09 -0.06 -0.09 -0.16 -0.03 -0.05 -0.09 37 1 -0.11 -0.05 -0.02 0.03 -0.15 -0.09 0.01 -0.10 -0.06 38 1 -0.05 0.08 0.02 0.09 -0.06 -0.16 0.04 -0.03 -0.10 39 1 -0.03 -0.06 0.00 0.02 0.24 0.00 0.00 0.00 -0.02 67 68 69 A" A' A' Frequencies -- 1425.9615 1430.7571 1433.2050 Red. masses -- 1.2104 1.2950 1.2319 Frc consts -- 1.4500 1.5619 1.4909 IR Inten -- 6.0079 21.2013 7.2072 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 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.03 0.00 -0.06 -0.06 0.00 3 1 0.00 0.00 0.00 -0.08 -0.12 -0.06 0.17 0.27 0.14 4 1 0.00 0.00 0.00 -0.08 -0.12 0.06 0.17 0.27 -0.14 5 1 0.00 0.00 -0.01 -0.13 -0.06 0.00 0.31 0.16 0.00 6 6 -0.01 0.00 0.02 0.02 0.00 -0.03 -0.04 0.01 0.05 7 1 0.03 -0.04 -0.10 -0.03 0.06 0.12 0.07 -0.12 -0.21 8 1 0.04 0.02 -0.10 -0.07 -0.04 0.11 0.13 0.07 -0.23 9 1 0.10 -0.03 -0.06 -0.12 0.01 0.07 0.22 -0.04 -0.14 10 6 0.01 0.00 0.02 0.02 0.00 0.03 -0.04 0.01 -0.05 11 1 -0.03 0.04 -0.10 -0.03 0.06 -0.12 0.07 -0.12 0.21 12 1 -0.10 0.03 -0.06 -0.12 0.01 -0.07 0.22 -0.04 0.14 13 1 -0.04 -0.02 -0.10 -0.07 -0.04 -0.11 0.13 0.07 0.23 14 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.00 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.01 -0.02 0.00 17 6 0.00 0.00 0.00 0.01 0.03 0.00 0.01 0.01 0.00 18 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 19 6 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.03 0.06 0.00 -0.01 -0.03 0.00 22 6 0.00 0.00 0.00 -0.04 0.05 0.00 -0.02 0.03 0.00 23 8 0.00 0.00 0.00 -0.02 -0.06 0.00 -0.01 -0.03 0.00 24 1 0.00 0.00 0.00 0.64 0.20 0.00 0.36 0.11 0.00 25 1 0.00 0.00 0.02 -0.15 -0.02 0.00 -0.07 -0.01 0.00 26 6 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 27 6 0.00 0.00 0.00 0.05 -0.03 0.00 0.01 -0.01 0.00 28 1 0.00 -0.01 0.00 -0.21 0.05 0.10 -0.05 0.02 0.03 29 1 0.00 0.01 0.00 -0.21 0.05 -0.10 -0.05 0.02 -0.03 30 1 0.00 0.00 -0.03 -0.17 0.16 0.00 -0.04 0.04 0.00 31 6 0.01 -0.05 0.08 0.01 -0.02 0.03 0.00 -0.01 0.01 32 1 0.10 0.16 -0.33 0.05 0.06 -0.11 0.02 0.02 -0.04 33 1 -0.14 0.09 -0.36 -0.07 0.06 -0.11 -0.03 0.02 -0.04 34 1 -0.04 0.34 -0.20 -0.04 0.12 -0.07 -0.01 0.04 -0.03 35 6 -0.01 0.05 0.08 0.01 -0.02 -0.03 0.00 -0.01 -0.01 36 1 -0.10 -0.16 -0.33 0.05 0.06 0.11 0.02 0.02 0.04 37 1 0.04 -0.34 -0.20 -0.04 0.12 0.07 -0.01 0.04 0.03 38 1 0.14 -0.09 -0.36 -0.07 0.06 0.11 -0.03 0.02 0.04 39 1 0.00 0.00 0.01 0.02 0.14 0.00 0.03 0.12 0.00 70 71 72 A' A' A' Frequencies -- 1444.5196 1457.6318 1463.2114 Red. masses -- 1.9627 1.2191 1.2433 Frc consts -- 2.4130 1.5261 1.5683 IR Inten -- 22.7798 2.1923 4.3524 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 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.07 0.00 3 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.22 0.33 0.18 4 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.22 0.33 -0.18 5 1 0.05 0.03 0.00 -0.01 0.00 0.00 0.36 0.17 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.01 -0.05 7 1 -0.03 0.02 0.06 0.01 -0.01 0.00 -0.07 0.12 0.21 8 1 0.02 0.00 0.08 0.00 0.00 -0.01 -0.10 -0.07 0.25 9 1 -0.05 0.07 0.03 0.01 -0.01 -0.01 -0.22 0.08 0.14 10 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 -0.01 0.05 11 1 -0.03 0.02 -0.06 0.01 -0.01 0.00 -0.07 0.12 -0.21 12 1 -0.05 0.07 -0.03 0.01 -0.01 0.01 -0.22 0.08 -0.14 13 1 0.02 0.00 -0.08 0.00 0.00 0.01 -0.10 -0.07 -0.25 14 6 -0.10 -0.08 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 15 6 0.07 0.05 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 16 6 -0.03 0.06 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.00 17 6 -0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 6 0.12 -0.07 0.00 0.01 0.00 0.00 -0.02 -0.03 0.00 19 6 0.07 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.17 -0.39 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 6 -0.09 0.05 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 23 8 0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 24 1 0.37 0.15 0.00 0.04 0.02 0.00 -0.10 -0.03 0.00 25 1 0.50 0.15 0.00 0.04 0.01 0.00 -0.01 0.02 0.00 26 6 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 27 6 -0.05 0.03 0.00 0.08 -0.03 0.00 0.01 -0.01 0.00 28 1 0.18 -0.06 -0.11 -0.31 0.04 0.12 -0.02 0.01 0.02 29 1 0.18 -0.06 0.11 -0.31 0.04 -0.12 -0.02 0.01 -0.02 30 1 0.14 -0.13 0.00 -0.24 0.23 0.00 -0.02 0.01 0.00 31 6 -0.01 0.01 -0.02 -0.01 0.04 -0.06 0.00 0.00 0.00 32 1 -0.02 -0.03 0.06 -0.10 -0.15 0.26 0.00 -0.01 0.00 33 1 0.03 -0.03 0.08 0.13 -0.08 0.30 0.00 0.00 0.01 34 1 0.02 -0.08 0.05 0.02 -0.29 0.17 -0.01 0.00 0.00 35 6 -0.01 0.01 0.02 -0.01 0.04 0.06 0.00 0.00 0.00 36 1 -0.02 -0.03 -0.06 -0.10 -0.15 -0.26 0.00 -0.01 0.00 37 1 0.02 -0.08 -0.05 0.02 -0.29 -0.17 -0.01 0.00 0.00 38 1 0.03 -0.03 -0.08 0.13 -0.08 -0.30 0.00 0.00 -0.01 39 1 -0.01 -0.28 0.00 0.02 0.05 0.00 0.00 0.03 0.00 73 74 75 A' A' A" Frequencies -- 1484.8033 1505.8961 1511.0386 Red. masses -- 2.5831 1.9447 1.0508 Frc consts -- 3.3553 2.5983 1.4135 IR Inten -- 95.1855 200.3807 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.04 0.01 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 3 1 0.12 0.03 0.10 -0.14 0.03 -0.10 0.06 -0.24 0.03 4 1 0.12 0.03 -0.10 -0.14 0.03 0.10 -0.06 0.24 0.03 5 1 0.01 0.01 0.00 0.12 0.06 0.00 0.00 0.00 0.38 6 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.03 0.01 0.02 7 1 -0.03 0.03 0.01 0.04 -0.04 0.05 -0.17 0.23 0.06 8 1 0.01 0.00 0.10 0.03 0.02 -0.09 -0.35 -0.15 -0.20 9 1 -0.04 0.09 0.03 0.00 -0.09 -0.01 0.11 -0.25 -0.08 10 6 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.03 -0.01 0.02 11 1 -0.03 0.03 -0.01 0.04 -0.04 -0.05 0.17 -0.23 0.06 12 1 -0.04 0.09 -0.03 0.00 -0.09 0.01 -0.11 0.25 -0.08 13 1 0.01 0.00 -0.10 0.03 0.02 0.09 0.35 0.15 -0.20 14 6 -0.05 -0.02 0.00 -0.12 0.01 0.00 0.00 0.00 0.00 15 6 0.07 -0.04 0.00 0.01 -0.11 0.00 0.00 0.00 0.00 16 6 -0.19 0.13 0.00 0.01 0.10 0.00 0.00 0.00 0.00 17 6 0.07 -0.11 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 6 0.06 0.17 0.00 -0.03 -0.11 0.00 0.00 0.00 0.00 19 6 -0.04 -0.05 0.00 0.09 0.12 0.00 0.00 0.00 0.00 20 8 0.02 -0.05 0.00 -0.03 -0.07 0.00 0.00 0.00 0.00 21 1 0.33 0.68 0.00 0.26 0.52 0.00 0.00 0.00 0.00 22 6 0.06 0.04 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 23 8 -0.08 -0.05 0.00 0.02 0.03 0.00 0.00 0.00 0.00 24 1 0.24 0.07 0.00 -0.24 -0.07 0.00 0.00 0.00 0.00 25 1 -0.05 -0.16 0.00 0.17 0.07 0.00 0.00 0.00 0.00 26 6 0.05 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 27 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 28 1 0.02 -0.05 -0.06 -0.01 0.14 0.10 -0.04 -0.02 -0.01 29 1 0.02 -0.05 0.06 -0.01 0.14 -0.10 0.04 0.02 -0.01 30 1 0.03 -0.01 0.00 0.09 -0.08 0.00 0.00 0.00 -0.07 31 6 -0.02 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 32 1 -0.01 0.01 0.05 -0.04 -0.10 -0.12 0.02 0.04 -0.01 33 1 0.05 -0.06 -0.05 0.04 -0.03 0.04 -0.04 0.04 0.03 34 1 0.13 0.02 0.01 -0.14 0.03 -0.03 -0.02 -0.03 0.01 35 6 -0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 36 1 -0.01 0.01 -0.05 -0.04 -0.10 0.12 -0.02 -0.04 -0.01 37 1 0.13 0.02 -0.01 -0.14 0.03 0.03 0.02 0.03 0.01 38 1 0.05 -0.06 0.05 0.04 -0.03 -0.04 0.04 -0.04 0.03 39 1 0.04 -0.21 0.00 0.14 0.40 0.00 0.00 0.00 -0.02 76 77 78 A' A" A" Frequencies -- 1513.2560 1513.6423 1515.7869 Red. masses -- 1.0849 1.0499 1.0462 Frc consts -- 1.4638 1.4172 1.4162 IR Inten -- 3.1537 0.0050 0.2257 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 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.37 -0.19 0.29 0.01 -0.04 0.00 0.00 0.00 0.00 4 1 0.37 -0.19 -0.29 -0.01 0.04 0.00 0.00 0.00 0.00 5 1 -0.33 -0.16 0.00 0.00 0.00 0.06 0.00 0.00 0.00 6 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.15 0.15 -0.17 -0.02 0.03 0.02 0.00 0.00 -0.01 8 1 -0.13 -0.07 0.06 -0.05 -0.02 -0.04 0.00 0.00 0.00 9 1 0.15 0.15 -0.07 0.01 -0.05 -0.01 0.00 0.01 0.00 10 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.15 0.15 0.17 0.02 -0.03 0.02 0.00 0.00 -0.01 12 1 0.15 0.15 0.07 -0.01 0.05 -0.01 0.00 -0.01 0.00 13 1 -0.13 -0.07 -0.06 0.05 0.02 -0.04 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.04 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 28 1 0.00 0.05 0.04 0.19 0.14 0.03 -0.03 -0.02 0.00 29 1 0.00 0.05 -0.04 -0.19 -0.14 0.03 0.03 0.02 0.00 30 1 0.02 -0.03 0.00 0.00 0.00 0.36 0.00 0.00 -0.05 31 6 0.00 0.00 0.00 -0.02 0.02 0.02 -0.03 -0.02 -0.01 32 1 -0.01 -0.04 -0.04 -0.15 -0.28 0.05 0.09 0.26 0.35 33 1 0.01 -0.01 0.02 0.29 -0.27 -0.19 -0.07 0.03 -0.25 34 1 -0.06 0.01 -0.01 0.15 0.20 -0.09 0.48 -0.01 0.07 35 6 0.00 0.00 0.00 0.02 -0.02 0.02 0.03 0.02 -0.01 36 1 -0.01 -0.04 0.04 0.15 0.28 0.05 -0.09 -0.26 0.35 37 1 -0.06 0.01 0.01 -0.15 -0.20 -0.09 -0.48 0.01 0.07 38 1 0.01 -0.01 -0.02 -0.29 0.27 -0.19 0.07 -0.03 -0.25 39 1 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 79 80 81 A" A' A' Frequencies -- 1517.6301 1521.6204 1533.8880 Red. masses -- 1.0457 1.1184 1.0621 Frc consts -- 1.4190 1.5257 1.4723 IR Inten -- 0.0001 16.9050 10.9985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.00 3 1 -0.01 0.08 -0.01 -0.02 0.02 -0.02 0.04 -0.05 0.03 4 1 0.01 -0.08 -0.01 -0.02 0.02 0.02 0.04 -0.05 -0.03 5 1 0.00 0.00 -0.12 0.02 0.01 0.00 -0.07 -0.03 0.00 6 6 0.00 0.04 -0.01 0.00 0.00 0.00 -0.03 -0.02 -0.02 7 1 0.20 -0.19 0.34 0.02 -0.02 0.01 0.18 -0.24 -0.13 8 1 0.07 0.05 -0.25 0.03 0.01 0.02 0.38 0.16 0.26 9 1 -0.20 -0.42 0.07 -0.03 0.01 0.02 -0.11 0.33 0.10 10 6 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.03 -0.02 0.02 11 1 -0.20 0.19 0.34 0.02 -0.02 -0.01 0.18 -0.24 0.13 12 1 0.20 0.42 0.07 -0.03 0.01 -0.02 -0.11 0.33 -0.10 13 1 -0.07 -0.05 -0.25 0.03 0.01 -0.02 0.38 0.16 -0.26 14 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 18 6 0.00 0.00 0.00 0.02 0.04 0.00 -0.01 -0.02 0.00 19 6 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.06 -0.11 0.00 0.01 0.03 0.00 22 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.06 0.02 0.00 -0.02 -0.01 0.00 25 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 0.00 0.00 26 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.02 0.36 0.25 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.02 0.36 -0.25 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.18 -0.18 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 32 1 0.01 0.02 0.00 -0.10 -0.26 -0.20 0.02 0.05 -0.02 33 1 -0.02 0.01 0.00 0.15 -0.12 0.10 -0.05 0.05 0.04 34 1 0.00 -0.01 0.01 -0.25 0.08 -0.08 -0.04 -0.04 0.02 35 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 36 1 -0.01 -0.02 0.00 -0.10 -0.26 0.20 0.02 0.05 0.02 37 1 0.00 0.01 0.01 -0.25 0.08 0.08 -0.04 -0.04 -0.02 38 1 0.02 -0.01 0.00 0.15 -0.12 -0.10 -0.05 0.05 -0.04 39 1 0.00 0.00 0.01 -0.04 -0.15 0.00 0.01 0.08 0.00 82 83 84 A' A" A" Frequencies -- 1535.3325 1537.9406 1539.3508 Red. masses -- 1.0723 1.0503 1.0498 Frc consts -- 1.4892 1.4637 1.4656 IR Inten -- 5.1389 7.0841 2.5639 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 3 1 0.00 0.01 0.00 0.07 -0.38 0.04 -0.02 0.13 -0.01 4 1 0.00 0.01 0.00 -0.07 0.38 0.04 0.02 -0.13 -0.01 5 1 0.01 0.00 0.00 0.00 0.00 0.56 0.00 0.00 -0.20 6 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 7 1 -0.02 0.03 0.03 0.14 -0.17 0.00 -0.06 0.07 -0.01 8 1 -0.05 -0.02 -0.04 0.22 0.10 0.06 -0.09 -0.04 -0.02 9 1 0.01 -0.06 -0.01 -0.10 0.07 0.06 0.04 -0.02 -0.03 10 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 11 1 -0.02 0.03 -0.03 -0.14 0.17 0.00 0.06 -0.07 -0.01 12 1 0.01 -0.06 0.01 0.10 -0.07 0.06 -0.04 0.02 -0.03 13 1 -0.05 -0.02 0.04 -0.22 -0.10 0.06 0.09 0.04 -0.02 14 6 0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 26 6 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 27 6 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 28 1 0.02 0.06 0.04 0.12 0.08 0.02 0.34 0.22 0.05 29 1 0.02 0.06 -0.04 -0.12 -0.08 0.02 -0.34 -0.22 0.05 30 1 0.05 -0.05 0.00 0.00 0.00 0.21 0.00 0.00 0.57 31 6 0.03 -0.02 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.00 32 1 0.13 0.25 -0.15 0.03 0.07 -0.01 0.09 0.17 -0.02 33 1 -0.29 0.27 0.28 -0.07 0.06 0.03 -0.17 0.14 0.08 34 1 -0.27 -0.24 0.10 -0.02 -0.04 0.02 -0.05 -0.11 0.06 35 6 0.03 -0.02 0.02 0.00 0.01 0.00 -0.01 0.02 0.00 36 1 0.13 0.25 0.15 -0.03 -0.07 -0.01 -0.09 -0.17 -0.02 37 1 -0.27 -0.24 -0.10 0.02 0.04 0.02 0.05 0.11 0.06 38 1 -0.29 0.27 -0.28 0.07 -0.06 0.03 0.17 -0.14 0.08 39 1 0.00 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 85 86 87 A' A' A' Frequencies -- 1545.7124 1549.0555 1647.5960 Red. masses -- 1.0601 1.0632 3.1132 Frc consts -- 1.4923 1.5031 4.9791 IR Inten -- 12.9577 10.4842 19.1083 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 2 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.26 0.09 -0.20 0.01 -0.01 0.01 0.01 -0.01 0.01 4 1 -0.26 0.09 0.20 0.01 -0.01 -0.01 0.01 -0.01 -0.01 5 1 0.23 0.11 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 6 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.19 0.18 -0.28 0.01 -0.01 0.01 0.00 0.00 0.03 8 1 -0.13 -0.07 0.20 0.00 0.00 -0.01 0.00 0.00 -0.04 9 1 0.20 0.31 -0.08 -0.01 -0.01 0.00 0.00 -0.04 0.00 10 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.19 0.18 0.28 0.01 -0.01 -0.01 0.00 0.00 -0.03 12 1 0.20 0.31 0.08 -0.01 -0.01 0.00 0.00 -0.04 0.00 13 1 -0.13 -0.07 -0.20 0.00 0.00 0.01 0.00 0.00 0.04 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.16 0.00 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.24 0.00 16 6 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.16 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.07 0.00 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.14 0.00 19 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.14 0.16 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 21 1 0.02 0.03 0.00 -0.01 -0.02 0.00 0.34 0.64 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 8 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 0.00 -0.06 -0.02 0.00 25 1 -0.02 0.00 0.00 0.01 0.00 0.00 -0.13 0.01 0.00 26 6 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.02 0.00 27 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 28 1 0.00 0.02 0.02 -0.01 0.37 0.27 0.01 0.02 0.02 29 1 0.00 0.02 -0.02 -0.01 0.37 -0.27 0.01 0.02 -0.02 30 1 0.01 -0.01 0.00 0.21 -0.20 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 32 1 0.01 0.01 0.01 0.07 0.20 0.24 -0.01 -0.01 0.01 33 1 -0.01 0.01 0.00 -0.10 0.07 -0.16 0.01 0.00 0.01 34 1 0.01 -0.01 0.01 0.30 -0.05 0.07 -0.01 -0.01 0.00 35 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 36 1 0.01 0.01 -0.01 0.07 0.20 -0.24 -0.01 -0.01 -0.01 37 1 0.01 -0.01 -0.01 0.30 -0.05 -0.07 -0.01 -0.01 0.00 38 1 -0.01 0.01 0.00 -0.10 0.07 0.16 0.01 0.00 -0.01 39 1 0.00 -0.01 0.00 -0.01 -0.04 0.00 -0.14 -0.48 0.00 88 89 90 A' A' A' Frequencies -- 1665.3714 1731.2824 2969.7599 Red. masses -- 4.8051 6.7571 1.0862 Frc consts -- 7.8518 11.9329 5.6441 IR Inten -- 30.3956 336.7773 110.7714 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.02 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 4 1 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 5 1 0.00 0.01 0.00 -0.02 -0.01 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 1 -0.02 0.02 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 8 1 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 -0.02 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 1 -0.02 0.02 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 12 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.18 -0.02 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 15 6 0.09 0.09 0.00 0.01 0.04 0.00 0.00 0.00 0.00 16 6 -0.23 -0.02 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 17 6 0.34 0.08 0.00 0.01 0.04 0.00 0.00 0.00 0.00 18 6 -0.20 -0.04 0.00 -0.10 -0.12 0.00 0.00 0.00 0.00 19 6 0.22 -0.06 0.00 0.12 0.08 0.00 0.00 0.00 0.00 20 8 -0.04 0.03 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 21 1 -0.22 -0.45 0.00 -0.30 -0.37 0.00 0.04 -0.01 0.00 22 6 -0.06 -0.06 0.00 0.46 0.32 0.00 0.02 -0.08 0.00 23 8 0.07 0.05 0.00 -0.26 -0.21 0.00 0.00 0.00 0.00 24 1 0.01 -0.04 0.00 -0.53 0.08 0.00 -0.20 0.97 0.00 25 1 -0.53 -0.21 0.00 -0.05 0.02 0.00 0.01 -0.02 0.00 26 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.01 -0.25 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 91 92 93 A" A' A" Frequencies -- 3041.8928 3042.9802 3044.2770 Red. masses -- 1.0350 1.0349 1.0348 Frc consts -- 5.6424 5.6458 5.6503 IR Inten -- 25.1012 28.2303 27.0185 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 -0.25 0.01 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.18 0.42 -0.01 9 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.22 -0.04 0.32 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.03 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.25 0.01 12 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.22 0.04 0.32 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.18 -0.42 -0.01 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.01 0.07 -0.23 0.35 0.00 0.00 0.00 29 1 0.00 0.00 0.01 0.07 -0.23 -0.35 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.24 0.30 0.00 0.00 0.00 0.00 31 6 0.00 -0.02 0.03 0.00 0.02 -0.02 0.00 0.00 0.00 32 1 -0.33 0.14 0.00 0.23 -0.10 0.00 0.01 0.00 0.00 33 1 0.32 0.34 0.01 -0.22 -0.24 0.00 -0.01 -0.01 0.00 34 1 0.05 -0.22 -0.31 -0.03 0.16 0.23 0.00 0.00 0.00 35 6 0.00 0.02 0.03 0.00 0.02 0.02 0.00 0.00 0.00 36 1 0.33 -0.14 0.00 0.23 -0.10 0.00 -0.01 0.00 0.00 37 1 -0.05 0.22 -0.31 -0.03 0.16 -0.23 0.00 0.00 0.00 38 1 -0.32 -0.34 0.01 -0.22 -0.24 0.00 0.01 0.01 0.00 39 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 94 95 96 A' A' A' Frequencies -- 3047.1290 3050.6575 3057.6289 Red. masses -- 1.0367 1.0363 1.0430 Frc consts -- 5.6715 5.6822 5.7453 IR Inten -- 14.3573 20.4446 47.9499 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 0.02 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 1 -0.09 0.01 0.13 0.00 0.00 0.00 0.20 -0.02 -0.27 4 1 -0.09 0.01 -0.13 0.00 0.00 0.00 0.20 -0.02 0.27 5 1 0.18 -0.31 0.00 0.00 0.01 0.00 -0.38 0.66 0.00 6 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 7 1 -0.24 -0.22 0.01 0.00 0.00 0.00 -0.13 -0.11 0.00 8 1 -0.16 0.38 -0.01 0.00 0.00 0.00 -0.07 0.16 0.00 9 1 0.20 -0.04 0.29 0.00 0.00 0.00 0.10 -0.02 0.15 10 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.24 -0.22 -0.01 0.00 0.00 0.00 -0.13 -0.11 0.00 12 1 0.20 -0.04 -0.29 0.00 0.00 0.00 0.10 -0.02 -0.15 13 1 -0.16 0.38 0.01 0.00 0.00 0.00 -0.07 0.16 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 0.01 -0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.07 -0.24 0.35 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.07 -0.24 -0.35 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.22 0.28 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.24 0.10 0.00 0.01 0.00 0.00 33 1 0.00 0.00 0.00 0.22 0.24 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.03 -0.16 -0.23 0.00 0.00 0.01 35 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.24 0.10 0.00 0.01 0.00 0.00 37 1 0.00 0.00 0.00 0.03 -0.16 0.23 0.00 0.00 -0.01 38 1 0.00 0.00 0.00 0.22 0.24 0.00 0.00 0.00 0.00 39 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 97 98 99 A" A" A' Frequencies -- 3107.5025 3109.4724 3109.5597 Red. masses -- 1.1020 1.1018 1.1022 Frc consts -- 6.2699 6.2768 6.2791 IR Inten -- 2.9428 4.9228 11.8761 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 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.06 -0.02 0.00 0.00 0.00 7 1 0.01 0.01 0.00 -0.27 -0.23 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.00 0.21 -0.49 0.00 0.00 -0.01 0.00 9 1 -0.01 0.00 -0.01 0.17 -0.02 0.25 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.01 -0.06 -0.02 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.27 0.23 0.00 0.00 0.00 0.00 12 1 0.01 0.00 -0.01 -0.17 0.02 0.25 0.00 0.00 -0.01 13 1 0.01 -0.01 0.00 -0.21 0.49 0.00 0.00 -0.01 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 0.01 -0.02 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.05 0.00 28 1 -0.02 0.07 -0.09 0.00 0.01 -0.02 -0.04 0.11 -0.17 29 1 0.02 -0.07 -0.09 0.00 -0.01 -0.02 -0.04 0.11 0.17 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.31 0.37 0.00 31 6 -0.05 -0.04 -0.02 0.00 0.00 0.00 0.04 0.03 0.02 32 1 0.29 -0.14 0.00 0.01 0.00 0.00 -0.18 0.09 0.00 33 1 0.35 0.38 0.00 0.01 0.01 0.00 -0.29 -0.31 0.00 34 1 -0.05 0.18 0.27 0.00 0.00 0.01 0.05 -0.18 -0.28 35 6 0.05 0.04 -0.02 0.00 0.00 0.00 0.04 0.03 -0.02 36 1 -0.29 0.14 0.00 -0.01 0.00 0.00 -0.18 0.09 0.00 37 1 0.05 -0.18 0.27 0.00 0.00 0.01 0.05 -0.18 0.28 38 1 -0.35 -0.38 0.00 -0.01 -0.01 0.00 -0.29 -0.31 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 100 101 102 A' A" A' Frequencies -- 3113.3730 3113.7175 3117.9482 Red. masses -- 1.1007 1.1032 1.1012 Frc consts -- 6.2862 6.3015 6.3072 IR Inten -- 60.0004 13.3140 98.1757 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 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.09 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 0.01 4 1 0.09 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.02 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.19 0.16 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 8 1 -0.21 0.48 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 9 1 -0.20 0.03 -0.30 0.00 0.00 0.00 0.01 0.00 0.02 10 6 0.02 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.19 0.16 0.00 0.01 0.01 0.00 0.00 0.01 0.00 12 1 -0.20 0.03 0.30 0.00 0.00 0.00 0.01 0.00 -0.02 13 1 -0.21 0.48 0.00 0.00 0.01 0.00 0.01 -0.02 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 0.01 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 -0.08 -0.03 -0.07 0.00 28 1 0.00 0.01 -0.01 0.11 -0.36 0.51 -0.06 0.16 -0.25 29 1 0.00 0.01 0.01 -0.11 0.36 0.51 -0.06 0.16 0.25 30 1 0.02 0.03 0.00 0.00 0.00 -0.02 0.45 0.53 0.00 31 6 0.00 0.00 0.00 -0.03 0.01 0.01 -0.03 -0.02 -0.01 32 1 0.00 0.00 0.00 0.24 -0.11 0.01 0.16 -0.08 0.00 33 1 0.00 0.01 0.00 0.04 0.05 0.00 0.21 0.23 0.00 34 1 0.00 0.00 0.01 0.01 -0.08 -0.12 -0.03 0.10 0.15 35 6 0.00 0.00 0.00 0.03 -0.01 0.01 -0.03 -0.02 0.01 36 1 0.00 0.00 0.00 -0.24 0.11 0.01 0.16 -0.08 0.00 37 1 0.00 0.00 -0.01 -0.01 0.08 -0.12 -0.03 0.10 -0.15 38 1 0.00 0.01 0.00 -0.04 -0.05 0.00 0.21 0.23 0.00 39 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 103 104 105 A" A" A' Frequencies -- 3118.7963 3119.2174 3120.5839 Red. masses -- 1.1023 1.1027 1.1019 Frc consts -- 6.3175 6.3212 6.3222 IR Inten -- 27.9859 14.0814 33.5329 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 1 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 5 1 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 -0.05 -0.02 -0.03 0.01 0.00 0.00 7 1 -0.03 -0.03 0.00 0.36 0.33 -0.02 -0.05 -0.05 0.00 8 1 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 9 1 -0.02 0.00 -0.03 0.27 -0.06 0.41 -0.03 0.01 -0.05 10 6 0.00 0.00 0.00 0.05 0.02 -0.03 0.01 0.00 0.00 11 1 0.03 0.03 0.00 -0.36 -0.33 -0.02 -0.05 -0.05 0.00 12 1 0.02 0.00 -0.03 -0.27 0.06 0.41 -0.03 0.01 0.05 13 1 0.00 0.00 0.00 0.00 0.04 -0.01 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 20 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -0.02 0.08 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 28 1 0.05 -0.17 0.23 0.00 -0.01 0.02 0.01 -0.02 0.02 29 1 -0.05 0.17 0.23 0.00 0.01 0.02 0.01 -0.02 -0.02 30 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.04 0.00 31 6 0.03 -0.04 -0.03 0.00 0.00 0.00 -0.05 0.03 0.03 32 1 -0.40 0.17 -0.01 -0.03 0.01 0.00 0.49 -0.21 0.02 33 1 0.04 0.02 -0.01 0.00 0.00 0.00 0.02 0.04 0.01 34 1 -0.05 0.25 0.38 0.00 0.02 0.03 0.05 -0.24 -0.36 35 6 -0.03 0.04 -0.03 0.00 0.00 0.00 -0.05 0.03 -0.03 36 1 0.40 -0.17 -0.01 0.03 -0.01 0.00 0.49 -0.21 -0.02 37 1 0.05 -0.25 0.38 0.00 -0.02 0.03 0.05 -0.24 0.36 38 1 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.02 0.04 -0.01 39 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 -- 3121.2396 3130.0694 3159.5710 Red. masses -- 1.1017 1.0931 1.1032 Frc consts -- 6.3234 6.3099 6.4888 IR Inten -- 42.8485 45.9219 21.6419 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 0.01 0.00 0.00 0.08 -0.04 0.00 0.00 0.00 -0.09 3 1 -0.03 0.00 0.05 -0.33 0.02 0.48 -0.42 0.03 0.56 4 1 -0.03 0.00 -0.05 -0.33 0.02 -0.48 0.42 -0.03 0.56 5 1 -0.03 0.05 0.00 -0.25 0.44 0.00 0.00 0.00 -0.02 6 6 -0.05 -0.03 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 7 1 0.40 0.37 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 8 1 -0.04 0.05 -0.01 -0.05 0.11 0.00 0.00 -0.01 0.00 9 1 0.23 -0.05 0.35 -0.07 0.01 -0.11 0.02 0.00 0.03 10 6 -0.05 -0.03 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.40 0.37 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 12 1 0.23 -0.05 -0.35 -0.07 0.01 0.11 -0.02 0.00 0.03 13 1 -0.04 0.05 0.01 -0.05 0.11 0.00 0.00 0.01 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 8 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 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.06 -0.03 0.00 -0.01 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 0.01 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 35 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.06 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.01 -0.03 0.05 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 39 1 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 109 110 111 A' A' A' Frequencies -- 3176.5867 3231.7301 3295.6975 Red. masses -- 1.0890 1.0867 1.0689 Frc consts -- 6.4741 6.6870 6.8407 IR Inten -- 12.7870 9.6946 276.9044 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.03 -0.03 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 -0.01 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 1 0.00 0.00 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 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 0.08 -0.02 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 0.03 -0.08 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 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 0.00 21 1 -0.01 0.01 0.00 0.02 -0.01 0.00 0.91 -0.41 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 25 1 -0.31 0.94 0.00 0.00 0.00 0.00 0.00 0.01 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 30 1 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.96 0.24 0.00 0.02 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Molecular mass: 234.16198 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3322.339495 4787.500714 7308.614914 X 0.467434 0.884028 0.000000 Y 0.884028 -0.467434 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02607 0.01809 0.01185 Rotational constants (GHZ): 0.54321 0.37697 0.24693 Zero-point vibrational energy 896563.3 (Joules/Mol) 214.28376 (Kcal/Mol) Warning -- explicit consideration of 31 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 38.51 53.48 117.92 122.97 200.10 (Kelvin) 223.11 272.69 302.26 343.85 364.46 373.90 383.64 400.38 419.61 440.75 465.76 475.40 488.19 502.32 512.48 520.25 538.45 576.38 595.40 605.32 650.13 698.28 750.76 778.24 807.90 844.71 934.75 1038.19 1075.95 1095.65 1159.00 1166.19 1206.88 1300.40 1328.44 1344.15 1347.96 1362.49 1363.65 1372.73 1399.27 1403.96 1408.68 1470.19 1520.42 1525.99 1527.10 1536.49 1678.62 1742.19 1779.73 1782.82 1783.71 1798.88 1816.83 1857.30 1899.62 1920.77 1950.61 2041.48 2050.92 2051.64 2058.54 2062.06 2078.34 2097.20 2105.23 2136.30 2166.65 2174.04 2177.24 2177.79 2180.88 2183.53 2189.27 2206.92 2209.00 2212.75 2214.78 2223.93 2228.74 2370.52 2396.09 2490.93 4272.82 4376.60 4378.16 4380.03 4384.13 4389.21 4399.24 4471.00 4473.83 4473.96 4479.44 4479.94 4486.03 4487.25 4487.85 4489.82 4490.76 4503.47 4545.91 4570.39 4649.73 4741.77 Zero-point correction= 0.341483 (Hartree/Particle) Thermal correction to Energy= 0.359433 Thermal correction to Enthalpy= 0.360377 Thermal correction to Gibbs Free Energy= 0.296755 Sum of electronic and zero-point Energies= -734.964513 Sum of electronic and thermal Energies= -734.946563 Sum of electronic and thermal Enthalpies= -734.945619 Sum of electronic and thermal Free Energies= -735.009241 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 225.547 70.719 133.902 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.254 Rotational 0.889 2.981 33.119 Vibrational 223.770 64.757 58.529 Vibration 1 0.593 1.984 6.056 Vibration 2 0.594 1.982 5.404 Vibration 3 0.600 1.962 3.843 Vibration 4 0.601 1.959 3.761 Vibration 5 0.615 1.914 2.817 Vibration 6 0.620 1.897 2.609 Vibration 7 0.633 1.854 2.232 Vibration 8 0.642 1.825 2.043 Vibration 9 0.657 1.781 1.810 Vibration 10 0.664 1.757 1.707 Vibration 11 0.668 1.746 1.663 Vibration 12 0.672 1.734 1.618 Vibration 13 0.679 1.714 1.544 Vibration 14 0.687 1.689 1.464 Vibration 15 0.697 1.662 1.382 Vibration 16 0.708 1.628 1.291 Vibration 17 0.713 1.615 1.258 Vibration 18 0.719 1.597 1.215 Vibration 19 0.726 1.577 1.170 Vibration 20 0.732 1.563 1.139 Vibration 21 0.736 1.551 1.115 Vibration 22 0.745 1.525 1.062 Vibration 23 0.766 1.469 0.960 Vibration 24 0.777 1.440 0.913 Vibration 25 0.783 1.425 0.890 Vibration 26 0.811 1.357 0.790 Vibration 27 0.841 1.283 0.696 Vibration 28 0.877 1.202 0.606 Vibration 29 0.896 1.160 0.563 Vibration 30 0.917 1.115 0.521 Vibration 31 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.317885-136 -136.497730 -314.297639 Total V=0 0.374258D+21 20.573171 47.371476 Vib (Bot) 0.584789-151 -151.233001 -348.226853 Vib (Bot) 1 0.773725D+01 0.888587 2.046046 Vib (Bot) 2 0.556742D+01 0.745654 1.716932 Vib (Bot) 3 0.251196D+01 0.400013 0.921065 Vib (Bot) 4 0.240752D+01 0.381570 0.878597 Vib (Bot) 5 0.146238D+01 0.165060 0.380065 Vib (Bot) 6 0.130564D+01 0.115822 0.266690 Vib (Bot) 7 0.105617D+01 0.023735 0.054651 Vib (Bot) 8 0.945392D+00 -0.024388 -0.056156 Vib (Bot) 9 0.820851D+00 -0.085736 -0.197414 Vib (Bot) 10 0.769255D+00 -0.113930 -0.262332 Vib (Bot) 11 0.747465D+00 -0.126409 -0.291068 Vib (Bot) 12 0.726027D+00 -0.139047 -0.320167 Vib (Bot) 13 0.691520D+00 -0.160196 -0.368864 Vib (Bot) 14 0.655124D+00 -0.183677 -0.422931 Vib (Bot) 15 0.618571D+00 -0.208610 -0.480343 Vib (Bot) 16 0.579406D+00 -0.237017 -0.545752 Vib (Bot) 17 0.565340D+00 -0.247690 -0.570328 Vib (Bot) 18 0.547479D+00 -0.261632 -0.602431 Vib (Bot) 19 0.528754D+00 -0.276746 -0.637232 Vib (Bot) 20 0.515886D+00 -0.287447 -0.661870 Vib (Bot) 21 0.506365D+00 -0.295536 -0.680497 Vib (Bot) 22 0.485066D+00 -0.314200 -0.723471 Vib (Bot) 23 0.444725D+00 -0.351909 -0.810300 Vib (Bot) 24 0.426299D+00 -0.370285 -0.852614 Vib (Bot) 25 0.417124D+00 -0.379735 -0.874373 Vib (Bot) 26 0.378933D+00 -0.421438 -0.970396 Vib (Bot) 27 0.343024D+00 -0.464676 -1.069955 Vib (Bot) 28 0.308828D+00 -0.510283 -1.174970 Vib (Bot) 29 0.292656D+00 -0.533642 -1.228757 Vib (Bot) 30 0.276379D+00 -0.558495 -1.285982 Vib (Bot) 31 0.257700D+00 -0.588886 -1.355961 Vib (V=0) 0.688494D+06 5.837900 13.442262 Vib (V=0) 1 0.825339D+01 0.916632 2.110624 Vib (V=0) 2 0.608983D+01 0.784605 1.806620 Vib (V=0) 3 0.306124D+01 0.485898 1.118821 Vib (V=0) 4 0.295889D+01 0.471129 1.084815 Vib (V=0) 5 0.204550D+01 0.310799 0.715640 Vib (V=0) 6 0.189810D+01 0.278319 0.640854 Vib (V=0) 7 0.166855D+01 0.222338 0.511952 Vib (V=0) 8 0.156947D+01 0.195753 0.450738 Vib (V=0) 9 0.146114D+01 0.164693 0.379219 Vib (V=0) 10 0.141747D+01 0.151514 0.348875 Vib (V=0) 11 0.139928D+01 0.145904 0.335957 Vib (V=0) 12 0.138154D+01 0.140364 0.323200 Vib (V=0) 13 0.135335D+01 0.131409 0.302580 Vib (V=0) 14 0.132413D+01 0.121930 0.280754 Vib (V=0) 15 0.129538D+01 0.112397 0.258805 Vib (V=0) 16 0.126532D+01 0.102200 0.235323 Vib (V=0) 17 0.125472D+01 0.098548 0.226916 Vib (V=0) 18 0.124144D+01 0.093926 0.216272 Vib (V=0) 19 0.122772D+01 0.089100 0.205161 Vib (V=0) 20 0.121843D+01 0.085800 0.197561 Vib (V=0) 21 0.121162D+01 0.083367 0.191960 Vib (V=0) 22 0.119663D+01 0.077959 0.179506 Vib (V=0) 23 0.116916D+01 0.067875 0.156289 Vib (V=0) 24 0.115706D+01 0.063357 0.145884 Vib (V=0) 25 0.115115D+01 0.061131 0.140759 Vib (V=0) 26 0.112737D+01 0.052066 0.119885 Vib (V=0) 27 0.110635D+01 0.043894 0.101070 Vib (V=0) 28 0.108769D+01 0.036504 0.084053 Vib (V=0) 29 0.107935D+01 0.033163 0.076360 Vib (V=0) 30 0.107130D+01 0.029912 0.068874 Vib (V=0) 31 0.106250D+01 0.026330 0.060627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.140841D+09 8.148730 18.763144 Rotational 0.385958D+07 6.586540 15.166070 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001239 0.000002145 0.000025506 2 6 0.000027173 0.000047065 0.000002788 3 1 0.000018499 0.000006132 0.000011297 4 1 -0.000003939 0.000019086 0.000011297 5 1 0.000007036 0.000012187 0.000010540 6 6 0.000004914 0.000012036 -0.000017991 7 1 -0.000001649 -0.000001273 0.000012053 8 1 0.000007721 0.000002072 0.000013626 9 1 0.000003150 -0.000000163 0.000003796 10 6 0.000007967 0.000010274 -0.000017991 11 1 -0.000000278 -0.000002065 0.000012053 12 1 -0.000001716 0.000002647 0.000003796 13 1 -0.000002066 0.000007723 0.000013626 14 6 0.000005646 0.000009779 -0.000079767 15 6 -0.000018131 -0.000031404 0.000056907 16 6 0.000002826 0.000004896 -0.000025169 17 6 0.000008520 0.000014757 -0.000065900 18 6 -0.000008195 -0.000014195 -0.000018881 19 6 -0.000009903 -0.000017152 -0.000096846 20 8 -0.000059838 -0.000103643 0.000122846 21 1 0.000020667 0.000035797 0.000038883 22 6 0.000019644 0.000034025 -0.000129081 23 8 0.000026386 0.000045701 0.000184349 24 1 0.000004594 0.000007956 0.000002843 25 1 0.000003032 0.000005251 0.000001373 26 6 -0.000020135 -0.000034875 -0.000013471 27 6 -0.000003798 -0.000006578 -0.000009698 28 1 0.000001698 -0.000001089 -0.000006913 29 1 -0.000001792 0.000000926 -0.000006913 30 1 -0.000004807 -0.000008326 -0.000002355 31 6 0.000007476 0.000000486 0.000000742 32 1 -0.000004797 -0.000004785 -0.000012288 33 1 -0.000004592 -0.000013681 -0.000004452 34 1 0.000002548 -0.000007868 0.000000126 35 6 -0.000003317 0.000006718 0.000000742 36 1 -0.000001746 -0.000006547 -0.000012288 37 1 -0.000008087 -0.000001727 0.000000126 38 1 -0.000009552 -0.000010817 -0.000004452 39 1 -0.000012398 -0.000021474 -0.000004860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184349 RMS 0.000032705 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000189449 RMS 0.000032870 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 --- 0.00143 0.00182 0.00269 0.00278 0.00359 Eigenvalues --- 0.00363 0.00646 0.00703 0.01030 0.01221 Eigenvalues --- 0.01408 0.01589 0.01862 0.01954 0.02073 Eigenvalues --- 0.02475 0.02834 0.03080 0.04597 0.04605 Eigenvalues --- 0.04652 0.04692 0.04700 0.04731 0.04734 Eigenvalues --- 0.04796 0.04797 0.04815 0.04868 0.04906 Eigenvalues --- 0.04967 0.05002 0.05106 0.05280 0.05729 Eigenvalues --- 0.05750 0.06047 0.08659 0.11751 0.12068 Eigenvalues --- 0.12241 0.12246 0.12294 0.12356 0.12576 Eigenvalues --- 0.12886 0.12919 0.12995 0.13649 0.13942 Eigenvalues --- 0.14238 0.14359 0.14551 0.14843 0.14854 Eigenvalues --- 0.14951 0.14970 0.15696 0.16031 0.17586 Eigenvalues --- 0.17988 0.18125 0.18759 0.18772 0.18880 Eigenvalues --- 0.19392 0.21446 0.21851 0.24288 0.25191 Eigenvalues --- 0.26482 0.26607 0.26780 0.27042 0.27627 Eigenvalues --- 0.27881 0.28700 0.30584 0.31318 0.31683 Eigenvalues --- 0.32921 0.33315 0.33510 0.33577 0.33593 Eigenvalues --- 0.33619 0.33744 0.33799 0.33810 0.33850 Eigenvalues --- 0.33854 0.33924 0.34446 0.34563 0.34607 Eigenvalues --- 0.34623 0.34680 0.34705 0.35005 0.35362 Eigenvalues --- 0.36010 0.37946 0.39468 0.40738 0.44793 Eigenvalues --- 0.46308 0.49403 0.55287 0.57686 0.74200 Eigenvalues --- 0.83504 Angle between quadratic step and forces= 69.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035090 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.05D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91769 0.00000 0.00000 -0.00001 -0.00001 2.91768 R2 2.92737 0.00000 0.00000 -0.00001 -0.00001 2.92736 R3 2.92737 0.00000 0.00000 -0.00001 -0.00001 2.92736 R4 2.93097 -0.00008 0.00000 -0.00013 -0.00013 2.93084 R5 2.06393 0.00002 0.00000 0.00002 0.00002 2.06395 R6 2.06393 0.00002 0.00000 0.00002 0.00002 2.06395 R7 2.07313 -0.00001 0.00000 0.00000 0.00000 2.07313 R8 2.06983 -0.00001 0.00000 -0.00002 -0.00002 2.06981 R9 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 R10 2.07100 0.00000 0.00000 -0.00001 -0.00001 2.07099 R11 2.06983 -0.00001 0.00000 -0.00002 -0.00002 2.06981 R12 2.07100 0.00000 0.00000 -0.00001 -0.00001 2.07099 R13 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 R14 2.65203 -0.00005 0.00000 -0.00014 -0.00014 2.65189 R15 2.67060 -0.00004 0.00000 0.00000 0.00000 2.67060 R16 2.65667 0.00003 0.00000 0.00009 0.00009 2.65676 R17 2.04649 0.00002 0.00000 0.00007 0.00007 2.04656 R18 2.62671 0.00006 0.00000 0.00009 0.00009 2.62680 R19 2.91056 0.00003 0.00000 0.00004 0.00004 2.91060 R20 2.64986 0.00010 0.00000 0.00021 0.00021 2.65006 R21 2.05627 0.00000 0.00000 0.00001 0.00001 2.05628 R22 2.69539 0.00006 0.00000 0.00001 0.00001 2.69540 R23 2.74662 0.00012 0.00000 0.00024 0.00024 2.74687 R24 2.54108 0.00018 0.00000 0.00037 0.00037 2.54145 R25 1.87634 0.00005 0.00000 0.00008 0.00008 1.87642 R26 2.33350 0.00019 0.00000 0.00021 0.00021 2.33371 R27 2.09322 0.00000 0.00000 -0.00002 -0.00002 2.09320 R28 2.91098 0.00000 0.00000 0.00000 0.00000 2.91098 R29 2.92379 -0.00001 0.00000 -0.00001 -0.00001 2.92378 R30 2.92379 -0.00001 0.00000 -0.00001 -0.00001 2.92378 R31 2.07126 0.00000 0.00000 -0.00001 -0.00001 2.07125 R32 2.07126 0.00000 0.00000 -0.00001 -0.00001 2.07125 R33 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 R34 2.07004 0.00000 0.00000 -0.00001 -0.00001 2.07003 R35 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 R36 2.07113 0.00000 0.00000 -0.00001 -0.00001 2.07112 R37 2.07004 0.00000 0.00000 -0.00001 -0.00001 2.07003 R38 2.07113 0.00000 0.00000 -0.00001 -0.00001 2.07112 R39 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A1 1.86948 0.00002 0.00000 0.00012 0.00012 1.86960 A2 1.86948 0.00002 0.00000 0.00012 0.00012 1.86960 A3 2.01393 -0.00006 0.00000 -0.00014 -0.00014 2.01379 A4 1.90849 -0.00002 0.00000 -0.00008 -0.00008 1.90841 A5 1.90022 0.00002 0.00000 -0.00001 -0.00001 1.90021 A6 1.90022 0.00002 0.00000 -0.00001 -0.00001 1.90021 A7 1.95877 0.00000 0.00000 0.00002 0.00002 1.95879 A8 1.95877 0.00000 0.00000 0.00002 0.00002 1.95879 A9 1.88952 0.00001 0.00000 -0.00002 -0.00002 1.88950 A10 1.87975 0.00000 0.00000 0.00004 0.00004 1.87979 A11 1.88731 0.00000 0.00000 -0.00003 -0.00003 1.88728 A12 1.88731 0.00000 0.00000 -0.00003 -0.00003 1.88728 A13 1.96505 0.00000 0.00000 0.00001 0.00001 1.96506 A14 1.91964 -0.00001 0.00000 -0.00008 -0.00008 1.91956 A15 1.93403 0.00000 0.00000 0.00003 0.00003 1.93406 A16 1.87705 0.00000 0.00000 0.00002 0.00002 1.87708 A17 1.88137 0.00000 0.00000 0.00002 0.00002 1.88140 A18 1.88389 0.00000 0.00000 0.00000 0.00000 1.88388 A19 1.96505 0.00000 0.00000 0.00001 0.00001 1.96506 A20 1.93403 0.00000 0.00000 0.00003 0.00003 1.93406 A21 1.91964 -0.00001 0.00000 -0.00008 -0.00008 1.91956 A22 1.88137 0.00000 0.00000 0.00002 0.00002 1.88140 A23 1.87705 0.00000 0.00000 0.00002 0.00002 1.87708 A24 1.88389 0.00000 0.00000 0.00000 0.00000 1.88388 A25 2.04807 0.00009 0.00000 0.00014 0.00014 2.04821 A26 2.20313 -0.00018 0.00000 -0.00033 -0.00033 2.20280 A27 2.03198 0.00009 0.00000 0.00019 0.00019 2.03218 A28 2.19595 -0.00003 0.00000 -0.00010 -0.00010 2.19585 A29 2.03504 0.00001 0.00000 0.00002 0.00002 2.03506 A30 2.05220 0.00002 0.00000 0.00007 0.00007 2.05228 A31 2.02599 -0.00001 0.00000 -0.00001 -0.00001 2.02599 A32 2.15081 0.00001 0.00000 -0.00002 -0.00002 2.15079 A33 2.10638 0.00000 0.00000 0.00002 0.00002 2.10641 A34 2.11839 0.00002 0.00000 0.00004 0.00004 2.11844 A35 2.10926 0.00000 0.00000 0.00006 0.00006 2.10932 A36 2.05553 -0.00002 0.00000 -0.00011 -0.00011 2.05542 A37 2.10939 -0.00005 0.00000 -0.00010 -0.00010 2.10929 A38 2.07053 0.00000 0.00000 0.00008 0.00008 2.07061 A39 2.10326 0.00005 0.00000 0.00001 0.00001 2.10328 A40 2.08466 -0.00002 0.00000 -0.00003 -0.00003 2.08463 A41 2.11754 -0.00011 0.00000 -0.00011 -0.00011 2.11743 A42 2.08098 0.00013 0.00000 0.00015 0.00015 2.08113 A43 1.87422 0.00005 0.00000 0.00000 0.00000 1.87423 A44 2.18670 0.00007 0.00000 0.00012 0.00012 2.18682 A45 2.01701 -0.00002 0.00000 0.00002 0.00002 2.01703 A46 2.07948 -0.00005 0.00000 -0.00015 -0.00015 2.07933 A47 1.96202 0.00002 0.00000 0.00019 0.00019 1.96221 A48 1.90983 -0.00001 0.00000 -0.00003 -0.00003 1.90981 A49 1.90983 -0.00001 0.00000 -0.00003 -0.00003 1.90981 A50 1.88707 -0.00001 0.00000 -0.00004 -0.00004 1.88703 A51 1.88707 -0.00001 0.00000 -0.00004 -0.00004 1.88703 A52 1.90724 0.00000 0.00000 -0.00007 -0.00007 1.90717 A53 1.95340 0.00000 0.00000 0.00003 0.00003 1.95343 A54 1.95340 0.00000 0.00000 0.00003 0.00003 1.95343 A55 1.91326 0.00000 0.00000 -0.00007 -0.00007 1.91319 A56 1.88977 0.00001 0.00000 0.00009 0.00009 1.88986 A57 1.87537 0.00000 0.00000 -0.00005 -0.00005 1.87532 A58 1.87537 0.00000 0.00000 -0.00005 -0.00005 1.87532 A59 1.95178 0.00001 0.00000 0.00005 0.00005 1.95183 A60 1.92804 -0.00001 0.00000 -0.00006 -0.00006 1.92799 A61 1.93707 -0.00001 0.00000 -0.00003 -0.00003 1.93704 A62 1.87818 0.00000 0.00000 0.00001 0.00001 1.87819 A63 1.88002 0.00000 0.00000 0.00001 0.00001 1.88003 A64 1.88621 0.00001 0.00000 0.00001 0.00001 1.88622 A65 1.95178 0.00001 0.00000 0.00005 0.00005 1.95183 A66 1.93707 -0.00001 0.00000 -0.00003 -0.00003 1.93704 A67 1.92804 -0.00001 0.00000 -0.00006 -0.00006 1.92799 A68 1.88002 0.00000 0.00000 0.00001 0.00001 1.88003 A69 1.87818 0.00000 0.00000 0.00001 0.00001 1.87819 A70 1.88621 0.00001 0.00000 0.00001 0.00001 1.88622 D1 3.10468 0.00000 0.00000 -0.00003 -0.00003 3.10464 D2 -1.05867 0.00000 0.00000 0.00005 0.00005 -1.05861 D3 1.02300 0.00000 0.00000 0.00001 0.00001 1.02302 D4 1.05867 0.00000 0.00000 -0.00005 -0.00005 1.05861 D5 -3.10468 0.00000 0.00000 0.00003 0.00003 -3.10464 D6 -1.02300 0.00000 0.00000 -0.00001 -0.00001 -1.02302 D7 -1.05992 0.00000 0.00000 -0.00004 -0.00004 -1.05996 D8 1.05992 0.00000 0.00000 0.00004 0.00004 1.05996 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.06473 -0.00002 0.00000 0.00011 0.00011 -3.06462 D11 -0.97173 -0.00002 0.00000 0.00010 0.00010 -0.97163 D12 1.10986 -0.00003 0.00000 0.00006 0.00006 1.10992 D13 -1.04451 0.00001 0.00000 0.00027 0.00027 -1.04423 D14 1.04850 0.00001 0.00000 0.00025 0.00025 1.04875 D15 3.13009 0.00000 0.00000 0.00022 0.00022 3.13030 D16 1.02968 0.00002 0.00000 0.00021 0.00021 1.02989 D17 3.12268 0.00002 0.00000 0.00019 0.00019 3.12287 D18 -1.07891 0.00002 0.00000 0.00015 0.00015 -1.07876 D19 3.06473 0.00002 0.00000 -0.00011 -0.00011 3.06462 D20 -1.10986 0.00003 0.00000 -0.00006 -0.00006 -1.10992 D21 0.97173 0.00002 0.00000 -0.00010 -0.00010 0.97163 D22 1.04451 -0.00001 0.00000 -0.00027 -0.00027 1.04423 D23 -3.13009 0.00000 0.00000 -0.00022 -0.00022 -3.13030 D24 -1.04850 -0.00001 0.00000 -0.00025 -0.00025 -1.04875 D25 -1.02968 -0.00002 0.00000 -0.00021 -0.00021 -1.02989 D26 1.07891 -0.00002 0.00000 -0.00015 -0.00015 1.07876 D27 -3.12268 -0.00002 0.00000 -0.00019 -0.00019 -3.12287 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.03968 0.00001 0.00000 0.00005 0.00005 -1.03963 D31 2.10191 0.00001 0.00000 0.00005 0.00005 2.10197 D32 1.03968 -0.00001 0.00000 -0.00005 -0.00005 1.03963 D33 -2.10191 -0.00001 0.00000 -0.00005 -0.00005 -2.10197 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.09696 0.00000 0.00000 0.00006 0.00006 2.09702 D52 -2.09696 0.00000 0.00000 -0.00006 -0.00006 -2.09702 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 -1.04463 0.00000 0.00000 0.00006 0.00006 -1.04457 D55 1.04463 0.00000 0.00000 -0.00006 -0.00006 1.04457 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.06254 0.00000 0.00000 -0.00008 -0.00008 -1.06262 D71 1.06254 0.00000 0.00000 0.00008 0.00008 1.06262 D72 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D73 3.11057 -0.00001 0.00000 -0.00014 -0.00014 3.11042 D74 -1.04755 0.00000 0.00000 0.00002 0.00002 -1.04753 D75 1.03151 0.00000 0.00000 -0.00006 -0.00006 1.03145 D76 1.04755 0.00000 0.00000 -0.00002 -0.00002 1.04753 D77 -3.11057 0.00001 0.00000 0.00014 0.00014 -3.11042 D78 -1.03151 0.00000 0.00000 0.00006 0.00006 -1.03145 D79 1.04049 -0.00001 0.00000 0.00043 0.00043 1.04093 D80 3.13190 -0.00001 0.00000 0.00045 0.00045 3.13235 D81 -1.05940 -0.00001 0.00000 0.00040 0.00040 -1.05900 D82 -3.10045 0.00001 0.00000 0.00063 0.00063 -3.09983 D83 -1.00904 0.00001 0.00000 0.00064 0.00064 -1.00840 D84 1.08284 0.00001 0.00000 0.00060 0.00060 1.08343 D85 -1.05037 0.00000 0.00000 0.00052 0.00052 -1.04984 D86 1.04104 0.00000 0.00000 0.00054 0.00054 1.04158 D87 3.13292 0.00000 0.00000 0.00049 0.00049 3.13342 D88 -1.04049 0.00001 0.00000 -0.00043 -0.00043 -1.04093 D89 1.05940 0.00001 0.00000 -0.00040 -0.00040 1.05900 D90 -3.13190 0.00001 0.00000 -0.00045 -0.00045 -3.13235 D91 3.10045 -0.00001 0.00000 -0.00063 -0.00063 3.09983 D92 -1.08284 -0.00001 0.00000 -0.00060 -0.00060 -1.08343 D93 1.00904 -0.00001 0.00000 -0.00064 -0.00064 1.00840 D94 1.05037 0.00000 0.00000 -0.00052 -0.00052 1.04984 D95 -3.13292 0.00000 0.00000 -0.00049 -0.00049 -3.13342 D96 -1.04104 0.00000 0.00000 -0.00054 -0.00054 -1.04158 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001226 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-2.081972D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.544 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5491 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5491 -DE/DX = 0.0 ! ! R4 R(1,14) 1.551 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.0922 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0922 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0953 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0967 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0959 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0953 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0959 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0967 -DE/DX = 0.0 ! ! R14 R(14,15) 1.4034 -DE/DX = 0.0 ! ! R15 R(14,19) 1.4132 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4058 -DE/DX = 0.0 ! ! R17 R(15,39) 1.083 -DE/DX = 0.0 ! ! R18 R(16,17) 1.39 -DE/DX = 0.0001 ! ! R19 R(16,26) 1.5402 -DE/DX = 0.0 ! ! R20 R(17,18) 1.4022 -DE/DX = 0.0001 ! ! R21 R(17,25) 1.0881 -DE/DX = 0.0 ! ! R22 R(18,19) 1.4263 -DE/DX = 0.0001 ! ! R23 R(18,22) 1.4535 -DE/DX = 0.0001 ! ! R24 R(19,20) 1.3447 -DE/DX = 0.0002 ! ! R25 R(20,21) 0.9929 -DE/DX = 0.0 ! ! R26 R(22,23) 1.2348 -DE/DX = 0.0002 ! ! R27 R(22,24) 1.1077 -DE/DX = 0.0 ! ! R28 R(26,27) 1.5404 -DE/DX = 0.0 ! ! R29 R(26,31) 1.5472 -DE/DX = 0.0 ! ! R30 R(26,35) 1.5472 -DE/DX = 0.0 ! ! R31 R(27,28) 1.0961 -DE/DX = 0.0 ! ! R32 R(27,29) 1.0961 -DE/DX = 0.0 ! ! R33 R(27,30) 1.0956 -DE/DX = 0.0 ! ! R34 R(31,32) 1.0954 -DE/DX = 0.0 ! ! R35 R(31,33) 1.0969 -DE/DX = 0.0 ! ! R36 R(31,34) 1.096 -DE/DX = 0.0 ! ! R37 R(35,36) 1.0954 -DE/DX = 0.0 ! ! R38 R(35,37) 1.096 -DE/DX = 0.0 ! ! R39 R(35,38) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.1136 -DE/DX = 0.0 ! ! A2 A(2,1,10) 107.1136 -DE/DX = 0.0 ! ! A3 A(2,1,14) 115.3895 -DE/DX = -0.0001 ! ! A4 A(6,1,10) 109.3486 -DE/DX = 0.0 ! ! A5 A(6,1,14) 108.8745 -DE/DX = 0.0 ! ! A6 A(10,1,14) 108.8745 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2294 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.2294 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.2617 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.7015 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.135 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.135 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5891 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.9874 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.812 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5472 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.7948 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9388 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.5891 -DE/DX = 0.0 ! ! A20 A(1,10,12) 110.812 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.9874 -DE/DX = 0.0 ! ! A22 A(11,10,12) 107.7948 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.5472 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.9388 -DE/DX = 0.0 ! ! A25 A(1,14,15) 117.3457 -DE/DX = 0.0001 ! ! A26 A(1,14,19) 126.2301 -DE/DX = -0.0002 ! ! A27 A(15,14,19) 116.4241 -DE/DX = 0.0001 ! ! A28 A(14,15,16) 125.8185 -DE/DX = 0.0 ! ! A29 A(14,15,39) 116.5991 -DE/DX = 0.0 ! ! A30 A(16,15,39) 117.5825 -DE/DX = 0.0 ! ! A31 A(15,16,17) 116.0808 -DE/DX = 0.0 ! ! A32 A(15,16,26) 123.2324 -DE/DX = 0.0 ! ! A33 A(17,16,26) 120.6869 -DE/DX = 0.0 ! ! A34 A(16,17,18) 121.375 -DE/DX = 0.0 ! ! A35 A(16,17,25) 120.8517 -DE/DX = 0.0 ! ! A36 A(18,17,25) 117.7733 -DE/DX = 0.0 ! ! A37 A(17,18,19) 120.8592 -DE/DX = 0.0 ! ! A38 A(17,18,22) 118.6326 -DE/DX = 0.0 ! ! A39 A(19,18,22) 120.5082 -DE/DX = 0.0001 ! ! A40 A(14,19,18) 119.4424 -DE/DX = 0.0 ! ! A41 A(14,19,20) 121.3261 -DE/DX = -0.0001 ! ! A42 A(18,19,20) 119.2315 -DE/DX = 0.0001 ! ! A43 A(19,20,21) 107.385 -DE/DX = 0.0 ! ! A44 A(18,22,23) 125.2885 -DE/DX = 0.0001 ! ! A45 A(18,22,24) 115.5661 -DE/DX = 0.0 ! ! A46 A(23,22,24) 119.1454 -DE/DX = 0.0 ! ! A47 A(16,26,27) 112.4155 -DE/DX = 0.0 ! ! A48 A(16,26,31) 109.4253 -DE/DX = 0.0 ! ! A49 A(16,26,35) 109.4253 -DE/DX = 0.0 ! ! A50 A(27,26,31) 108.121 -DE/DX = 0.0 ! ! A51 A(27,26,35) 108.121 -DE/DX = 0.0 ! ! A52 A(31,26,35) 109.2769 -DE/DX = 0.0 ! ! A53 A(26,27,28) 111.9215 -DE/DX = 0.0 ! ! A54 A(26,27,29) 111.9215 -DE/DX = 0.0 ! ! A55 A(26,27,30) 109.6216 -DE/DX = 0.0 ! ! A56 A(28,27,29) 108.2757 -DE/DX = 0.0 ! ! A57 A(28,27,30) 107.4507 -DE/DX = 0.0 ! ! A58 A(29,27,30) 107.4507 -DE/DX = 0.0 ! ! A59 A(26,31,32) 111.8287 -DE/DX = 0.0 ! ! A60 A(26,31,33) 110.4687 -DE/DX = 0.0 ! ! A61 A(26,31,34) 110.986 -DE/DX = 0.0 ! ! A62 A(32,31,33) 107.6119 -DE/DX = 0.0 ! ! A63 A(32,31,34) 107.717 -DE/DX = 0.0 ! ! A64 A(33,31,34) 108.072 -DE/DX = 0.0 ! ! A65 A(26,35,36) 111.8287 -DE/DX = 0.0 ! ! A66 A(26,35,37) 110.986 -DE/DX = 0.0 ! ! A67 A(26,35,38) 110.4687 -DE/DX = 0.0 ! ! A68 A(36,35,37) 107.717 -DE/DX = 0.0 ! ! A69 A(36,35,38) 107.6119 -DE/DX = 0.0 ! ! A70 A(37,35,38) 108.072 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.8848 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.6571 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 58.6138 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 60.6571 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -177.8848 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -58.6138 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.729 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.729 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -175.596 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -55.6759 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 63.5905 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -59.8458 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0744 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.3408 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 58.9962 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 178.9163 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.8173 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 175.596 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -63.5905 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 55.6759 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 59.8458 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -179.3408 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.0744 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -58.9962 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.8173 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -178.9163 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -180.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,19) 0.0 -DE/DX = 0.0 ! ! D30 D(6,1,14,15) -59.5692 -DE/DX = 0.0 ! ! D31 D(6,1,14,19) 120.4308 -DE/DX = 0.0 ! ! D32 D(10,1,14,15) 59.5692 -DE/DX = 0.0 ! ! D33 D(10,1,14,19) -120.4308 -DE/DX = 0.0 ! ! D34 D(1,14,15,16) 180.0 -DE/DX = 0.0 ! ! D35 D(1,14,15,39) 0.0 -DE/DX = 0.0 ! ! D36 D(19,14,15,16) 0.0 -DE/DX = 0.0 ! ! D37 D(19,14,15,39) 180.0 -DE/DX = 0.0 ! ! D38 D(1,14,19,18) 180.0 -DE/DX = 0.0 ! ! D39 D(1,14,19,20) 0.0 -DE/DX = 0.0 ! ! D40 D(15,14,19,18) 0.0 -DE/DX = 0.0 ! ! D41 D(15,14,19,20) 180.0 -DE/DX = 0.0 ! ! D42 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D43 D(14,15,16,26) 180.0 -DE/DX = 0.0 ! ! D44 D(39,15,16,17) 180.0 -DE/DX = 0.0 ! ! D45 D(39,15,16,26) 0.0 -DE/DX = 0.0 ! ! D46 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D47 D(15,16,17,25) 180.0 -DE/DX = 0.0 ! ! D48 D(26,16,17,18) 180.0 -DE/DX = 0.0 ! ! D49 D(26,16,17,25) 0.0 -DE/DX = 0.0 ! ! D50 D(15,16,26,27) 0.0 -DE/DX = 0.0 ! ! D51 D(15,16,26,31) 120.1469 -DE/DX = 0.0 ! ! D52 D(15,16,26,35) -120.1469 -DE/DX = 0.0 ! ! D53 D(17,16,26,27) 180.0 -DE/DX = 0.0 ! ! D54 D(17,16,26,31) -59.8531 -DE/DX = 0.0 ! ! D55 D(17,16,26,35) 59.8531 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.0 -DE/DX = 0.0 ! ! D57 D(16,17,18,22) 180.0 -DE/DX = 0.0 ! ! D58 D(25,17,18,19) 180.0 -DE/DX = 0.0 ! ! D59 D(25,17,18,22) 0.0 -DE/DX = 0.0 ! ! D60 D(17,18,19,14) 0.0 -DE/DX = 0.0 ! ! D61 D(17,18,19,20) 180.0 -DE/DX = 0.0 ! ! D62 D(22,18,19,14) 180.0 -DE/DX = 0.0 ! ! D63 D(22,18,19,20) 0.0 -DE/DX = 0.0 ! ! D64 D(17,18,22,23) 180.0 -DE/DX = 0.0 ! ! D65 D(17,18,22,24) 0.0 -DE/DX = 0.0 ! ! D66 D(19,18,22,23) 0.0 -DE/DX = 0.0 ! ! D67 D(19,18,22,24) 180.0 -DE/DX = 0.0 ! ! D68 D(14,19,20,21) 180.0 -DE/DX = 0.0 ! ! D69 D(18,19,20,21) 0.0 -DE/DX = 0.0 ! ! D70 D(16,26,27,28) -60.8789 -DE/DX = 0.0 ! ! D71 D(16,26,27,29) 60.8789 -DE/DX = 0.0 ! ! D72 D(16,26,27,30) 180.0 -DE/DX = 0.0 ! ! D73 D(31,26,27,28) 178.2223 -DE/DX = 0.0 ! ! D74 D(31,26,27,29) -60.0199 -DE/DX = 0.0 ! ! D75 D(31,26,27,30) 59.1012 -DE/DX = 0.0 ! ! D76 D(35,26,27,28) 60.0199 -DE/DX = 0.0 ! ! D77 D(35,26,27,29) -178.2223 -DE/DX = 0.0 ! ! D78 D(35,26,27,30) -59.1012 -DE/DX = 0.0 ! ! D79 D(16,26,31,32) 59.6158 -DE/DX = 0.0 ! ! D80 D(16,26,31,33) 179.4449 -DE/DX = 0.0 ! ! D81 D(16,26,31,34) -60.6993 -DE/DX = 0.0 ! ! D82 D(27,26,31,32) -177.643 -DE/DX = 0.0 ! ! D83 D(27,26,31,33) -57.8139 -DE/DX = 0.0 ! ! D84 D(27,26,31,34) 62.0419 -DE/DX = 0.0 ! ! D85 D(35,26,31,32) -60.1816 -DE/DX = 0.0 ! ! D86 D(35,26,31,33) 59.6474 -DE/DX = 0.0 ! ! D87 D(35,26,31,34) 179.5033 -DE/DX = 0.0 ! ! D88 D(16,26,35,36) -59.6158 -DE/DX = 0.0 ! ! D89 D(16,26,35,37) 60.6993 -DE/DX = 0.0 ! ! D90 D(16,26,35,38) -179.4449 -DE/DX = 0.0 ! ! D91 D(27,26,35,36) 177.643 -DE/DX = 0.0 ! ! D92 D(27,26,35,37) -62.0419 -DE/DX = 0.0 ! ! D93 D(27,26,35,38) 57.8139 -DE/DX = 0.0 ! ! D94 D(31,26,35,36) 60.1816 -DE/DX = 0.0 ! ! D95 D(31,26,35,37) -179.5033 -DE/DX = 0.0 ! ! 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BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 55 minutes 27.4 seconds. File lengths (MBytes): RWF= 327 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 16 08:09:11 2018.