Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200945/Gau-22361.inp" -scrdir="/scratch/webmo-13362/200945/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22362. 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 23-Jan-2018 ****************************************** -------------------------------------------- #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; -------- C14H21ON -------- 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 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 C 6 B10 1 A9 2 D8 0 C 11 B11 6 A10 1 D9 0 N 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 C 13 B17 14 A16 15 D15 0 H 18 B18 13 A17 14 D16 0 H 18 B19 13 A18 14 D17 0 H 18 B20 13 A19 14 D18 0 O 12 B21 11 A20 6 D19 0 H 11 B22 6 A21 1 D20 0 H 11 B23 6 A22 1 D21 0 H 6 B24 1 A23 2 D22 0 C 1 B25 2 A24 3 D23 0 C 26 B26 1 A25 2 D24 0 C 27 B27 26 A26 1 D25 0 C 28 B28 27 A27 26 D26 0 C 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 H 31 B31 30 A30 29 D29 0 H 30 B32 29 A31 28 D30 0 H 29 B33 28 A32 27 D31 0 H 28 B34 27 A33 26 D32 0 H 27 B35 28 A34 29 D33 0 H 1 B36 2 A35 3 D34 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.54 B7 1.09 B8 1.09 B9 1.09 B10 1.54 B11 1.54 B12 1.52 B13 1.52 B14 1.09 B15 1.09 B16 1.09 B17 1.52 B18 1.09 B19 1.09 B20 1.09 B21 1.275 B22 1.09 B23 1.09 B24 1.09 B25 1.54 B26 1.4245 B27 1.4245 B28 1.4245 B29 1.4245 B30 1.4245 B31 1.09 B32 1.09 B33 1.09 B34 1.09 B35 1.09 B36 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 120. A12 120. A13 109.47122 A14 109.47122 A15 109.47122 A16 120. A17 109.47122 A18 109.47122 A19 109.47122 A20 120. A21 109.47122 A22 109.47122 A23 109.47122 A24 109.47122 A25 120. A26 120. A27 120. A28 120. A29 120. A30 120. A31 120. A32 120. A33 120. A34 120. A35 109.47122 D1 120. D2 -120. D3 -180. D4 -60. D5 180. D6 -60. D7 60. D8 -180. D9 180. D10 180. D11 180. D12 0. D13 120. D14 -120. D15 180. D16 -180. D17 -60. D18 60. D19 0. D20 -60. D21 60. D22 60. D23 60. D24 0. D25 -180. D26 0. D27 0. D28 0. D29 -180. D30 -180. D31 -180. D32 -180. D33 -180. D34 -60. 21 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(1,26) 1.54 estimate D2E/DX2 ! ! R4 R(1,37) 1.09 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) 1.54 estimate D2E/DX2 ! ! R9 R(6,11) 1.54 estimate D2E/DX2 ! ! R10 R(6,25) 1.09 estimate D2E/DX2 ! ! R11 R(7,8) 1.09 estimate D2E/DX2 ! ! R12 R(7,9) 1.09 estimate D2E/DX2 ! ! R13 R(7,10) 1.09 estimate D2E/DX2 ! ! R14 R(11,12) 1.54 estimate D2E/DX2 ! ! R15 R(11,23) 1.09 estimate D2E/DX2 ! ! R16 R(11,24) 1.09 estimate D2E/DX2 ! ! R17 R(12,13) 1.52 estimate D2E/DX2 ! ! R18 R(12,22) 1.275 estimate D2E/DX2 ! ! R19 R(13,14) 1.52 estimate D2E/DX2 ! ! R20 R(13,18) 1.52 estimate D2E/DX2 ! ! R21 R(14,15) 1.09 estimate D2E/DX2 ! ! R22 R(14,16) 1.09 estimate D2E/DX2 ! ! R23 R(14,17) 1.09 estimate D2E/DX2 ! ! R24 R(18,19) 1.09 estimate D2E/DX2 ! ! R25 R(18,20) 1.09 estimate D2E/DX2 ! ! R26 R(18,21) 1.09 estimate D2E/DX2 ! ! R27 R(26,27) 1.4245 estimate D2E/DX2 ! ! R28 R(26,31) 1.4245 estimate D2E/DX2 ! ! R29 R(27,28) 1.4245 estimate D2E/DX2 ! ! R30 R(27,36) 1.09 estimate D2E/DX2 ! ! R31 R(28,29) 1.4245 estimate D2E/DX2 ! ! R32 R(28,35) 1.09 estimate D2E/DX2 ! ! R33 R(29,30) 1.4245 estimate D2E/DX2 ! ! R34 R(29,34) 1.09 estimate D2E/DX2 ! ! R35 R(30,31) 1.4245 estimate D2E/DX2 ! ! R36 R(30,33) 1.09 estimate D2E/DX2 ! ! R37 R(31,32) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,26) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,37) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,26) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,37) 109.4712 estimate D2E/DX2 ! ! A6 A(26,1,37) 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(1,6,11) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,25) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,11) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,25) 109.4712 estimate D2E/DX2 ! ! A18 A(11,6,25) 109.4712 estimate D2E/DX2 ! ! A19 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A20 A(6,7,9) 109.4712 estimate D2E/DX2 ! ! A21 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A22 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A23 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A24 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A25 A(6,11,12) 109.4712 estimate D2E/DX2 ! ! A26 A(6,11,23) 109.4712 estimate D2E/DX2 ! ! A27 A(6,11,24) 109.4712 estimate D2E/DX2 ! ! A28 A(12,11,23) 109.4712 estimate D2E/DX2 ! ! A29 A(12,11,24) 109.4712 estimate D2E/DX2 ! ! A30 A(23,11,24) 109.4712 estimate D2E/DX2 ! ! A31 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A32 A(11,12,22) 120.0 estimate D2E/DX2 ! ! A33 A(13,12,22) 120.0 estimate D2E/DX2 ! ! A34 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A35 A(12,13,18) 120.0 estimate D2E/DX2 ! ! A36 A(14,13,18) 120.0 estimate D2E/DX2 ! ! A37 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A38 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A39 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A40 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A41 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A42 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A43 A(13,18,19) 109.4712 estimate D2E/DX2 ! ! A44 A(13,18,20) 109.4712 estimate D2E/DX2 ! ! A45 A(13,18,21) 109.4712 estimate D2E/DX2 ! ! A46 A(19,18,20) 109.4712 estimate D2E/DX2 ! ! A47 A(19,18,21) 109.4712 estimate D2E/DX2 ! ! A48 A(20,18,21) 109.4712 estimate D2E/DX2 ! ! A49 A(1,26,27) 120.0 estimate D2E/DX2 ! ! A50 A(1,26,31) 120.0 estimate D2E/DX2 ! ! A51 A(27,26,31) 120.0 estimate D2E/DX2 ! ! A52 A(26,27,28) 120.0 estimate D2E/DX2 ! ! A53 A(26,27,36) 120.0 estimate D2E/DX2 ! ! A54 A(28,27,36) 120.0 estimate D2E/DX2 ! ! A55 A(27,28,29) 120.0 estimate D2E/DX2 ! ! A56 A(27,28,35) 120.0 estimate D2E/DX2 ! ! A57 A(29,28,35) 120.0 estimate D2E/DX2 ! ! A58 A(28,29,30) 120.0 estimate D2E/DX2 ! ! A59 A(28,29,34) 120.0 estimate D2E/DX2 ! ! A60 A(30,29,34) 120.0 estimate D2E/DX2 ! ! A61 A(29,30,31) 120.0 estimate D2E/DX2 ! ! A62 A(29,30,33) 120.0 estimate D2E/DX2 ! ! A63 A(31,30,33) 120.0 estimate D2E/DX2 ! ! A64 A(26,31,30) 120.0 estimate D2E/DX2 ! ! A65 A(26,31,32) 120.0 estimate D2E/DX2 ! ! A66 A(30,31,32) 120.0 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(26,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(26,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(26,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(37,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(37,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(37,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -60.0 estimate D2E/DX2 ! ! D11 D(2,1,6,11) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,25) 60.0 estimate D2E/DX2 ! ! D13 D(26,1,6,7) 60.0 estimate D2E/DX2 ! ! D14 D(26,1,6,11) -60.0 estimate D2E/DX2 ! ! D15 D(26,1,6,25) -180.0 estimate D2E/DX2 ! ! D16 D(37,1,6,7) -180.0 estimate D2E/DX2 ! ! D17 D(37,1,6,11) 60.0 estimate D2E/DX2 ! ! D18 D(37,1,6,25) -60.0 estimate D2E/DX2 ! ! D19 D(2,1,26,27) 0.0 estimate D2E/DX2 ! ! D20 D(2,1,26,31) -180.0 estimate D2E/DX2 ! ! D21 D(6,1,26,27) -120.0 estimate D2E/DX2 ! ! D22 D(6,1,26,31) 60.0 estimate D2E/DX2 ! ! D23 D(37,1,26,27) 120.0 estimate D2E/DX2 ! ! D24 D(37,1,26,31) -60.0 estimate D2E/DX2 ! ! D25 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D26 D(1,6,7,9) -60.0 estimate D2E/DX2 ! ! D27 D(1,6,7,10) 60.0 estimate D2E/DX2 ! ! D28 D(11,6,7,8) -60.0 estimate D2E/DX2 ! ! D29 D(11,6,7,9) 60.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 180.0 estimate D2E/DX2 ! ! D31 D(25,6,7,8) 60.0 estimate D2E/DX2 ! ! D32 D(25,6,7,9) 180.0 estimate D2E/DX2 ! ! D33 D(25,6,7,10) -60.0 estimate D2E/DX2 ! ! D34 D(1,6,11,12) 180.0 estimate D2E/DX2 ! ! D35 D(1,6,11,23) -60.0 estimate D2E/DX2 ! ! D36 D(1,6,11,24) 60.0 estimate D2E/DX2 ! ! D37 D(7,6,11,12) 60.0 estimate D2E/DX2 ! ! D38 D(7,6,11,23) 180.0 estimate D2E/DX2 ! ! D39 D(7,6,11,24) -60.0 estimate D2E/DX2 ! ! D40 D(25,6,11,12) -60.0 estimate D2E/DX2 ! ! D41 D(25,6,11,23) 60.0 estimate D2E/DX2 ! ! D42 D(25,6,11,24) 180.0 estimate D2E/DX2 ! ! D43 D(6,11,12,13) 180.0 estimate D2E/DX2 ! ! D44 D(6,11,12,22) 0.0 estimate D2E/DX2 ! ! D45 D(23,11,12,13) 60.0 estimate D2E/DX2 ! ! D46 D(23,11,12,22) -120.0 estimate D2E/DX2 ! ! D47 D(24,11,12,13) -60.0 estimate D2E/DX2 ! ! D48 D(24,11,12,22) 120.0 estimate D2E/DX2 ! ! D49 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D50 D(11,12,13,18) 0.0 estimate D2E/DX2 ! ! D51 D(22,12,13,14) 0.0 estimate D2E/DX2 ! ! D52 D(22,12,13,18) -180.0 estimate D2E/DX2 ! ! D53 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D54 D(12,13,14,16) 120.0 estimate D2E/DX2 ! ! D55 D(12,13,14,17) -120.0 estimate D2E/DX2 ! ! D56 D(18,13,14,15) 180.0 estimate D2E/DX2 ! ! D57 D(18,13,14,16) -60.0 estimate D2E/DX2 ! ! D58 D(18,13,14,17) 60.0 estimate D2E/DX2 ! ! D59 D(12,13,18,19) 0.0 estimate D2E/DX2 ! ! D60 D(12,13,18,20) 120.0 estimate D2E/DX2 ! ! D61 D(12,13,18,21) -120.0 estimate D2E/DX2 ! ! D62 D(14,13,18,19) -180.0 estimate D2E/DX2 ! ! D63 D(14,13,18,20) -60.0 estimate D2E/DX2 ! ! D64 D(14,13,18,21) 60.0 estimate D2E/DX2 ! ! D65 D(1,26,27,28) -180.0 estimate D2E/DX2 ! ! D66 D(1,26,27,36) 0.0 estimate D2E/DX2 ! ! D67 D(31,26,27,28) 0.0 estimate D2E/DX2 ! ! D68 D(31,26,27,36) 180.0 estimate D2E/DX2 ! ! D69 D(1,26,31,30) 180.0 estimate D2E/DX2 ! ! D70 D(1,26,31,32) 0.0 estimate D2E/DX2 ! ! D71 D(27,26,31,30) 0.0 estimate D2E/DX2 ! ! D72 D(27,26,31,32) 180.0 estimate D2E/DX2 ! ! D73 D(26,27,28,29) 0.0 estimate D2E/DX2 ! ! D74 D(26,27,28,35) -180.0 estimate D2E/DX2 ! ! D75 D(36,27,28,29) -180.0 estimate D2E/DX2 ! ! D76 D(36,27,28,35) 0.0 estimate D2E/DX2 ! ! D77 D(27,28,29,30) 0.0 estimate D2E/DX2 ! ! D78 D(27,28,29,34) 180.0 estimate D2E/DX2 ! ! D79 D(35,28,29,30) 180.0 estimate D2E/DX2 ! ! D80 D(35,28,29,34) 0.0 estimate D2E/DX2 ! ! D81 D(28,29,30,31) 0.0 estimate D2E/DX2 ! ! D82 D(28,29,30,33) 180.0 estimate D2E/DX2 ! ! D83 D(34,29,30,31) 180.0 estimate D2E/DX2 ! ! D84 D(34,29,30,33) 0.0 estimate D2E/DX2 ! ! D85 D(29,30,31,26) 0.0 estimate D2E/DX2 ! ! D86 D(29,30,31,32) 180.0 estimate D2E/DX2 ! ! D87 D(33,30,31,26) 180.0 estimate D2E/DX2 ! ! D88 D(33,30,31,32) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 201 maximum allowed number of steps= 222. 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 6 0 -2.177889 -1.257405 0.000000 8 1 0 -3.205551 -1.257405 -0.363333 9 1 0 -1.664058 -2.147386 -0.363333 10 1 0 -2.177889 -1.257405 1.090000 11 6 0 -1.451926 0.000000 -2.053333 12 6 0 -2.903852 0.000000 -2.566667 13 7 0 -3.181601 0.000000 -4.061075 14 6 0 -4.614670 0.000000 -4.567741 15 1 0 -5.299778 0.000000 -3.719964 16 1 0 -4.785947 0.889981 -5.173297 17 1 0 -4.785947 -0.889981 -5.173297 18 6 0 -2.026279 0.000000 -5.048816 19 1 0 -1.082312 0.000000 -4.503816 20 1 0 -2.084020 -0.889981 -5.675474 21 1 0 -2.084020 0.889981 -5.675474 22 8 0 -3.872953 0.000000 -1.738134 23 1 0 -0.938095 0.889981 -2.416667 24 1 0 -0.938095 -0.889981 -2.416667 25 1 0 -1.965757 0.889981 -0.150000 26 6 0 0.725963 -1.257405 -0.513333 27 6 0 1.267330 -2.195079 0.412349 28 6 0 1.938845 -3.358179 -0.062484 29 6 0 2.068995 -3.583603 -1.463000 30 6 0 1.527628 -2.645929 -2.388683 31 6 0 0.856112 -1.482829 -1.913849 32 1 0 0.441869 -0.765339 -2.622164 33 1 0 1.627215 -2.818419 -3.460331 34 1 0 2.582825 -4.473585 -1.826333 35 1 0 2.353089 -4.075669 0.645831 36 1 0 1.167742 -2.022589 1.483997 37 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- 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 C 2.514809 2.948875 3.934374 3.317082 2.554754 8 H 3.462461 3.934374 4.963762 4.122426 3.538097 9 H 2.740870 3.317082 4.122426 3.960606 2.835819 10 H 2.740870 2.554754 3.538097 2.835819 1.888280 11 C 2.514809 3.875582 4.669429 4.162607 4.162607 12 C 3.875582 5.029619 5.952957 5.146374 5.146374 13 N 5.158964 6.441632 7.300141 6.594181 6.594181 14 C 6.493030 7.655043 8.585495 7.712571 7.712571 15 H 6.475012 7.466918 8.465103 7.437663 7.437663 16 H 7.103546 8.292510 9.201566 8.266177 8.455646 17 H 7.103546 8.292510 9.201566 8.455646 8.266177 18 C 5.440253 6.893352 7.593349 7.170213 7.170213 19 H 4.632036 6.139960 6.745632 6.493597 6.493597 20 H 6.111154 7.562953 8.240931 7.941793 7.739755 21 H 6.111154 7.562953 8.240931 7.739755 7.941793 22 O 4.245100 5.074044 6.105433 5.033493 5.033493 23 H 2.740870 4.162607 4.828941 4.340783 4.691553 24 H 2.740870 4.162607 4.828941 4.691553 4.340783 25 H 2.163046 2.740870 3.737486 2.514809 3.080996 26 C 1.540000 2.514809 2.740870 3.462461 2.740870 27 C 2.567982 2.774184 2.664366 3.861757 2.664366 28 C 3.878194 4.195765 3.996506 5.284593 3.996506 29 C 4.389000 5.112823 5.025812 6.165724 5.025812 30 C 3.878194 4.976860 5.066785 5.923818 5.066785 31 C 2.567982 3.854969 4.098670 4.698708 4.098670 32 H 2.767081 4.254950 4.626989 4.912593 4.626989 33 H 4.750285 5.966123 6.088665 6.863323 6.088665 34 H 5.479000 6.165724 6.028425 7.229629 6.028425 35 H 4.750285 4.790370 4.466447 5.870113 4.466447 36 H 2.767081 2.336156 2.070346 3.389188 2.070346 37 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 2.163046 1.090000 0.000000 9 H 2.163046 1.090000 1.779963 0.000000 10 H 2.163046 1.090000 1.779963 1.779963 0.000000 11 C 1.540000 2.514809 2.740870 2.740870 3.462461 12 C 2.514809 2.948875 2.554754 3.317082 3.934374 13 N 3.946928 4.368161 3.905756 4.537344 5.396487 14 C 5.142099 5.327592 4.609092 5.567264 6.287210 15 H 5.008837 5.016512 4.151364 5.394135 5.870520 16 H 5.798537 6.178692 5.499515 6.489033 7.116328 17 H 5.798537 5.805168 5.076259 5.870520 6.794546 18 C 4.571705 5.205247 4.992544 5.166839 6.268103 19 H 4.007564 4.802678 4.820042 4.700350 5.837134 20 H 5.276296 5.688129 5.441660 5.475059 6.776094 21 H 5.276296 6.068861 5.838487 6.133580 7.098712 22 O 2.713210 2.734121 1.979032 3.373509 3.528831 23 H 2.163046 3.462461 3.737486 3.737486 4.294772 24 H 2.163046 2.740870 3.080996 2.514809 3.737486 25 H 1.090000 2.163046 2.488748 3.059760 2.488748 26 C 2.514809 2.948876 3.934374 2.554754 3.317082 27 C 3.615192 3.594273 4.635469 3.032654 3.634278 28 C 4.793533 4.622192 5.564942 3.812800 4.763294 29 C 5.112823 5.058418 5.868671 4.148213 5.474032 30 C 4.404045 4.622192 5.332262 3.812800 5.268784 31 C 3.080141 3.594273 4.353392 3.032654 4.275405 32 H 2.935876 3.739118 4.318346 3.383385 4.570057 33 H 5.109735 5.374893 5.948427 4.568825 6.133604 34 H 6.165724 6.028574 6.781555 5.058418 6.443075 35 H 5.694987 5.374893 6.313438 4.568825 5.354406 36 H 3.865599 3.739118 4.808724 3.383385 3.454560 37 H 2.163046 3.462461 4.294772 3.737486 3.737486 11 12 13 14 15 11 C 0.000000 12 C 1.540000 0.000000 13 N 2.650057 1.520000 0.000000 14 C 4.040446 2.632717 1.520000 0.000000 15 H 4.193283 2.659052 2.145468 1.090000 0.000000 16 H 4.652090 3.335996 2.145468 1.090000 1.779963 17 H 4.652090 3.335996 2.145468 1.090000 1.779963 18 C 3.050049 2.632717 1.520000 2.632717 3.532937 19 H 2.478201 2.659052 2.145468 3.532937 4.289691 20 H 3.783056 3.335996 2.145468 2.902297 3.867452 21 H 3.783056 3.335996 2.145468 2.902297 3.867452 22 O 2.441460 1.275000 2.423639 2.925205 2.442024 23 H 1.090000 2.163046 2.920524 4.351597 4.638419 24 H 1.090000 2.163046 2.920524 4.351597 4.638419 25 H 2.163046 2.740870 4.191282 5.227356 4.965119 26 C 2.948876 4.355778 5.425550 6.822144 6.940684 27 C 4.276952 5.575990 6.680036 8.013589 8.063578 28 C 5.170897 6.403125 7.313348 8.632687 8.777938 29 C 5.058418 6.228121 6.867383 8.194694 8.499112 30 C 3.998892 5.164361 5.654615 7.033993 7.442226 31 C 2.746867 4.094177 4.807544 6.258705 6.584513 32 H 2.120323 3.432589 3.973127 5.471709 5.895542 33 H 4.405024 5.410425 5.606166 6.937650 7.482923 34 H 6.028574 7.117913 7.631228 8.906864 9.259278 35 H 6.194732 7.386924 8.330596 9.609479 9.707606 36 H 4.844196 6.089058 7.331812 8.611080 8.544056 37 H 2.740870 4.162607 5.302978 6.691087 6.771786 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 C 2.902297 2.902297 0.000000 19 H 3.867452 3.867452 1.090000 0.000000 20 H 3.274272 2.748198 1.090000 1.779963 0.000000 21 H 2.748198 3.274272 1.090000 1.779963 1.779963 22 O 3.664147 3.664147 3.790887 3.928954 4.415314 23 H 4.733390 5.057000 2.984028 2.273556 3.886030 24 H 5.057000 4.733390 2.984028 2.273556 3.454413 25 H 5.760815 6.029532 4.979371 4.530812 5.806299 26 C 7.530450 7.227131 5.452202 4.557947 5.888862 27 C 8.795408 8.339358 6.744669 5.874340 7.070814 28 C 9.454634 8.799730 7.201603 6.334839 7.333560 29 C 8.987185 8.246947 6.517021 5.658578 6.499851 30 C 7.753578 7.120299 5.167931 4.276273 5.189446 31 C 6.934484 6.542805 4.509432 3.558679 4.810994 32 H 6.048010 5.818408 3.544875 2.539584 3.964637 33 H 7.603627 6.912437 4.880041 4.046466 4.732758 34 H 9.709213 8.851169 7.186181 6.372998 7.031183 35 H 10.463545 9.745599 8.259476 7.411607 8.354366 36 H 9.394097 9.002710 7.547867 6.708764 7.944481 37 H 7.157052 7.375071 5.403515 4.525852 6.175429 21 22 23 24 25 21 H 0.000000 22 O 4.415314 0.000000 23 H 3.454413 3.140998 0.000000 24 H 3.886030 3.140998 1.779963 0.000000 25 H 5.526739 2.636595 2.488748 3.059760 0.000000 26 C 6.257393 4.922523 3.317082 2.554754 3.462461 27 C 7.603337 5.988778 4.731261 3.817134 4.504074 28 C 8.107772 6.918249 5.644982 4.462170 5.770654 29 C 7.416564 6.944398 5.474032 4.148213 6.165724 30 C 6.029067 6.049002 4.310827 3.027197 5.451431 31 C 5.331456 4.959205 3.016991 1.955370 4.087094 32 H 4.294519 4.470452 2.164859 1.400737 3.827315 33 H 5.694942 6.415708 4.628422 3.374748 6.133512 34 H 8.084749 7.854796 6.443075 5.058418 7.229629 35 H 9.181749 7.813960 6.698393 5.509936 6.628986 36 H 8.385407 6.315188 5.304036 4.575208 4.579501 37 H 5.913346 4.682523 2.514809 3.080996 2.488748 26 27 28 29 30 26 C 0.000000 27 C 1.424500 0.000000 28 C 2.467306 1.424500 0.000000 29 C 2.849000 2.467306 1.424500 0.000000 30 C 2.467306 2.849000 2.467306 1.424500 0.000000 31 C 1.424500 2.467306 2.849000 2.467306 1.424500 32 H 2.184034 3.454536 3.939000 3.454536 2.184034 33 H 3.454536 3.939000 3.454536 2.184034 1.090000 34 H 3.939000 3.454536 2.184034 1.090000 2.184034 35 H 3.454536 2.184034 1.090000 2.184034 3.454536 36 H 2.184034 1.090000 2.184034 3.454536 3.939000 37 H 2.163046 3.269104 4.490884 4.862177 4.199105 31 32 33 34 35 31 C 0.000000 32 H 1.090000 0.000000 33 H 2.184034 2.514500 0.000000 34 H 3.454536 4.355242 2.514500 0.000000 35 H 3.939000 5.029000 4.355242 2.514500 0.000000 36 H 3.454536 4.355242 5.029000 4.355242 2.514500 37 H 2.855081 2.801353 4.958150 5.932027 5.390637 36 37 36 H 0.000000 37 H 3.510455 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281083 -1.316145 -0.971742 2 6 0 -2.150473 -2.554653 -0.685631 3 1 0 -3.123410 -2.433483 -1.161879 4 1 0 -1.659478 -3.442922 -1.083125 5 1 0 -2.283880 -2.664159 0.390618 6 6 0 0.093525 -1.487339 -0.298878 7 6 0 -0.094957 -1.642055 1.221693 8 1 0 0.877980 -1.763224 1.697941 9 1 0 -0.585953 -0.753786 1.619187 10 1 0 -0.710305 -2.518661 1.424200 11 6 0 0.962916 -0.248832 -0.584989 12 6 0 2.337524 -0.420025 0.087874 13 7 0 3.388697 0.670093 -0.042806 14 6 0 4.745453 0.501123 0.621319 15 1 0 4.778730 -0.456263 1.141325 16 1 0 5.527484 0.529849 -0.137431 17 1 0 4.903082 1.308612 1.336312 18 6 0 3.083114 1.929182 -0.837610 19 1 0 2.070152 1.870585 -1.235823 20 1 0 3.167827 2.799311 -0.186612 21 1 0 3.792229 2.020548 -1.660355 22 8 0 2.593852 -1.476169 0.754569 23 1 0 1.096323 -0.139325 -1.661238 24 1 0 0.471920 0.639437 -0.187495 25 1 0 0.584521 -2.375608 -0.696372 26 6 0 -1.974783 -0.061160 -0.410145 27 6 0 -3.230783 -0.177608 0.251750 28 6 0 -3.872456 0.983254 0.771227 29 6 0 -3.258129 2.260563 0.628810 30 6 0 -2.002129 2.377011 -0.033084 31 6 0 -1.360456 1.216150 -0.552562 32 1 0 -0.399389 1.305253 -1.059030 33 1 0 -1.532057 3.354384 -0.142059 34 1 0 -3.749124 3.148832 1.026304 35 1 0 -4.833523 0.894150 1.277696 36 1 0 -3.700854 -1.154981 0.360724 37 1 0 -1.147676 -1.206639 -2.047990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8375904 0.3064970 0.2486655 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1110.7475940796 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 5.41D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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) = -676.059804123 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0107 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11298 -14.36015 -10.29341 -10.22643 -10.21376 Alpha occ. eigenvalues -- -10.19796 -10.19629 -10.19477 -10.19333 -10.18994 Alpha occ. eigenvalues -- -10.18975 -10.18936 -10.18927 -10.18266 -10.16925 Alpha occ. eigenvalues -- -10.14350 -0.99617 -0.88329 -0.85035 -0.81185 Alpha occ. eigenvalues -- -0.76015 -0.73639 -0.72154 -0.71395 -0.69083 Alpha occ. eigenvalues -- -0.65513 -0.63753 -0.60169 -0.58893 -0.54725 Alpha occ. eigenvalues -- -0.53188 -0.50089 -0.48638 -0.47026 -0.46217 Alpha occ. eigenvalues -- -0.45531 -0.45054 -0.44535 -0.44027 -0.43148 Alpha occ. eigenvalues -- -0.40954 -0.40887 -0.40721 -0.39675 -0.38712 Alpha occ. eigenvalues -- -0.37817 -0.37471 -0.36606 -0.35871 -0.35323 Alpha occ. eigenvalues -- -0.34493 -0.33881 -0.32687 -0.31205 -0.31013 Alpha occ. eigenvalues -- -0.30503 -0.24434 -0.24052 -0.23350 -0.22313 Alpha virt. eigenvalues -- -0.01079 -0.00133 0.01425 0.07340 0.10066 Alpha virt. eigenvalues -- 0.10077 0.11184 0.11321 0.12386 0.13866 Alpha virt. eigenvalues -- 0.14150 0.14722 0.14947 0.15709 0.15969 Alpha virt. eigenvalues -- 0.16316 0.17251 0.17653 0.18009 0.18327 Alpha virt. eigenvalues -- 0.18791 0.19448 0.20221 0.20910 0.21967 Alpha virt. eigenvalues -- 0.22396 0.22772 0.23843 0.25024 0.25902 Alpha virt. eigenvalues -- 0.27341 0.28232 0.28923 0.30538 0.32305 Alpha virt. eigenvalues -- 0.33087 0.34779 0.36603 0.38703 0.46842 Alpha virt. eigenvalues -- 0.48167 0.50023 0.50429 0.51691 0.53162 Alpha virt. eigenvalues -- 0.53564 0.54233 0.54594 0.55349 0.56161 Alpha virt. eigenvalues -- 0.56959 0.57820 0.58226 0.58500 0.59516 Alpha virt. eigenvalues -- 0.60752 0.60999 0.61630 0.62127 0.65312 Alpha virt. eigenvalues -- 0.65914 0.66153 0.68025 0.68373 0.69361 Alpha virt. eigenvalues -- 0.70983 0.72739 0.73784 0.74223 0.75738 Alpha virt. eigenvalues -- 0.77789 0.78261 0.80317 0.80730 0.82560 Alpha virt. eigenvalues -- 0.82687 0.83592 0.84393 0.84651 0.85799 Alpha virt. eigenvalues -- 0.86430 0.87429 0.88026 0.89220 0.89730 Alpha virt. eigenvalues -- 0.90455 0.90672 0.92380 0.92855 0.93528 Alpha virt. eigenvalues -- 0.93775 0.94394 0.95045 0.95720 0.96830 Alpha virt. eigenvalues -- 0.98733 0.99077 0.99974 1.01169 1.02986 Alpha virt. eigenvalues -- 1.04491 1.05809 1.07721 1.08001 1.09434 Alpha virt. eigenvalues -- 1.10471 1.12540 1.13072 1.16600 1.17965 Alpha virt. eigenvalues -- 1.19604 1.20632 1.21277 1.27009 1.30252 Alpha virt. eigenvalues -- 1.31615 1.33223 1.37228 1.37729 1.38867 Alpha virt. eigenvalues -- 1.42942 1.43690 1.44365 1.45337 1.46194 Alpha virt. eigenvalues -- 1.46763 1.47842 1.49898 1.52670 1.56000 Alpha virt. eigenvalues -- 1.58905 1.59407 1.67186 1.69174 1.72014 Alpha virt. eigenvalues -- 1.74887 1.76200 1.78061 1.78420 1.80001 Alpha virt. eigenvalues -- 1.81807 1.83156 1.84800 1.85586 1.87642 Alpha virt. eigenvalues -- 1.89110 1.89807 1.90321 1.90755 1.92778 Alpha virt. eigenvalues -- 1.94037 1.94919 1.97203 1.99109 2.00795 Alpha virt. eigenvalues -- 2.01866 2.02774 2.03853 2.05388 2.06546 Alpha virt. eigenvalues -- 2.06947 2.09386 2.11114 2.12530 2.13410 Alpha virt. eigenvalues -- 2.15269 2.17868 2.19531 2.19791 2.21063 Alpha virt. eigenvalues -- 2.25286 2.25831 2.26913 2.28799 2.29474 Alpha virt. eigenvalues -- 2.31605 2.33393 2.34640 2.35205 2.35925 Alpha virt. eigenvalues -- 2.37680 2.38874 2.41478 2.46333 2.49435 Alpha virt. eigenvalues -- 2.51021 2.55719 2.57405 2.58196 2.58723 Alpha virt. eigenvalues -- 2.59857 2.60958 2.61957 2.68622 2.70393 Alpha virt. eigenvalues -- 2.71632 2.74322 2.76994 2.77953 2.79724 Alpha virt. eigenvalues -- 2.86405 2.91787 3.00005 3.03420 3.04969 Alpha virt. eigenvalues -- 3.33617 3.89589 4.02524 4.06890 4.12460 Alpha virt. eigenvalues -- 4.17309 4.19070 4.25225 4.29236 4.31873 Alpha virt. eigenvalues -- 4.34899 4.35601 4.39535 4.47819 4.53666 Alpha virt. eigenvalues -- 4.69026 4.71656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.093692 0.364318 -0.026515 -0.030634 -0.028156 0.339671 2 C 0.364318 5.143231 0.364854 0.365210 0.375242 -0.041127 3 H -0.026515 0.364854 0.577548 -0.027347 -0.034606 0.005073 4 H -0.030634 0.365210 -0.027347 0.573702 -0.028826 -0.002869 5 H -0.028156 0.375242 -0.034606 -0.028826 0.557083 -0.011613 6 C 0.339671 -0.041127 0.005073 -0.002869 -0.011613 4.924171 7 C -0.052885 -0.013704 0.000501 -0.000776 0.003039 0.378486 8 H 0.004874 0.000317 -0.000005 -0.000048 -0.000130 -0.029397 9 H -0.009817 -0.000736 -0.000055 0.000092 0.000851 -0.038375 10 H -0.004544 -0.002085 0.000094 0.000722 0.005315 -0.035579 11 C -0.040988 0.004737 -0.000141 0.000041 0.000146 0.360121 12 C 0.004759 -0.000095 0.000002 -0.000005 -0.000001 -0.031902 13 N -0.000034 0.000000 0.000000 0.000000 0.000000 0.002885 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000063 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000018 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.000005 0.000000 0.000000 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-0.041776 0.354996 -0.045147 29 C -0.035447 0.003718 -0.040205 0.358573 -0.041753 0.004133 30 C 0.506518 -0.042418 0.353980 -0.042406 0.004099 0.000252 31 C 5.071596 0.356108 -0.038723 0.004409 0.000654 0.005388 32 H 0.356108 0.612536 -0.004439 -0.000157 0.000015 -0.000152 33 H -0.038723 -0.004439 0.599019 -0.004766 -0.000156 0.000013 34 H 0.004409 -0.000157 -0.004766 0.597408 -0.004782 -0.000147 35 H 0.000654 0.000015 -0.000156 -0.004782 0.594091 -0.004416 36 H 0.005388 -0.000152 0.000013 -0.000147 -0.004416 0.592216 37 H -0.005310 0.002124 0.000000 0.000000 0.000003 0.000151 37 1 C 0.365958 2 C -0.041286 3 H -0.003758 4 H -0.002802 5 H 0.005593 6 C -0.045426 7 C 0.006449 8 H -0.000152 9 H 0.000155 10 H -0.000088 11 C -0.005616 12 C 0.000040 13 N 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.000001 19 H -0.000001 20 H 0.000000 21 H 0.000000 22 O 0.000006 23 H 0.005739 24 H -0.000274 25 H -0.003797 26 C -0.038619 27 C 0.002117 28 C -0.000145 29 C 0.000015 30 C -0.000086 31 C -0.005310 32 H 0.002124 33 H 0.000000 34 H 0.000000 35 H 0.000003 36 H 0.000151 37 H 0.626842 Mulliken charges: 1 1 C -0.157948 2 C -0.470147 3 H 0.148473 4 H 0.143553 5 H 0.162578 6 C -0.054771 7 C -0.486746 8 H 0.202738 9 H 0.143630 10 H 0.134204 11 C -0.399202 12 C 0.582265 13 N -0.462151 14 C -0.305494 15 H 0.201339 16 H 0.153023 17 H 0.153620 18 C -0.306973 19 H 0.168211 20 H 0.160811 21 H 0.160321 22 O -0.510391 23 H 0.159384 24 H 0.177867 25 H 0.140518 26 C 0.133023 27 C -0.172733 28 C -0.141391 29 C -0.129435 30 C -0.146707 31 C -0.191330 32 H 0.153322 33 H 0.127221 34 H 0.128896 35 H 0.131622 36 H 0.136630 37 H 0.132170 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025777 2 C -0.015544 6 C 0.085748 7 C -0.006174 11 C -0.061950 12 C 0.582265 13 N -0.462151 14 C 0.202488 18 C 0.182370 22 O -0.510391 26 C 0.133023 27 C -0.036104 28 C -0.009769 29 C -0.000539 30 C -0.019487 31 C -0.038007 Electronic spatial extent (au): = 4562.9594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1478 Y= 2.6653 Z= -1.5900 Tot= 3.1070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.2665 YY= -95.7326 ZZ= -99.1606 XY= 9.6666 XZ= -5.6130 YZ= 2.4279 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1201 YY= -0.3460 ZZ= -3.7741 XY= 9.6666 XZ= -5.6130 YZ= 2.4279 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.4494 YYY= 15.8994 ZZZ= -2.2205 XYY= -1.9101 XXY= 24.2798 XXZ= 14.4017 XZZ= 12.8539 YZZ= -1.5569 YYZ= -1.6576 XYZ= -2.4872 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3906.8497 YYYY= -1453.5525 ZZZZ= -434.9454 XXXY= 76.2014 XXXZ= -56.8462 YYYX= -3.5612 YYYZ= 11.5836 ZZZX= 6.9583 ZZZY= -2.2479 XXYY= -943.6492 XXZZ= -772.5653 YYZZ= -325.4158 XXYZ= 27.5799 YYXZ= -25.9964 ZZXY= 10.5283 N-N= 1.110747594080D+03 E-N=-3.789139518116D+03 KE= 6.688837877272D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000783334 -0.019161650 0.009465272 2 6 0.003276633 0.010019850 -0.009137543 3 1 0.000827419 0.002565181 0.005412084 4 1 -0.001381687 0.002053623 0.003964451 5 1 0.002254885 0.003105549 0.005634104 6 6 0.001018048 -0.015174983 -0.007049518 7 6 -0.005066323 0.004596943 0.001251675 8 1 0.003707611 -0.002858986 0.005629522 9 1 0.000216940 -0.004499317 0.001768153 10 1 -0.003679656 -0.004621727 0.000858606 11 6 -0.042795884 0.006462876 -0.001348182 12 6 -0.068940071 0.005321328 -0.019767195 13 7 0.018793729 -0.000449893 0.052287497 14 6 0.035943521 -0.000104549 0.012800379 15 1 0.004370884 0.000046250 0.003097442 16 1 -0.000572423 0.003227530 -0.002788511 17 1 -0.000624805 -0.003190167 -0.002772721 18 6 -0.034088720 -0.000197009 0.023773766 19 1 -0.001242092 0.000176294 -0.001038942 20 1 0.001092912 -0.003106180 -0.003389566 21 1 0.001139853 0.003153091 -0.003406763 22 8 0.043750406 0.007140397 -0.063011377 23 1 0.004479188 0.002395700 -0.005690810 24 1 -0.024286320 0.007414039 -0.000382619 25 1 -0.001572845 0.003487931 0.000296702 26 6 0.010143515 -0.000699300 0.000659661 27 6 0.006684986 -0.011505295 -0.026420191 28 6 -0.008629467 0.014668709 -0.016398307 29 6 -0.010375381 0.016302056 0.007582630 30 6 -0.001659130 0.003112421 0.023397775 31 6 0.032798784 -0.025455811 0.007945647 32 1 0.029460341 -0.008856519 0.004430507 33 1 0.000183710 0.000430204 0.002302786 34 1 -0.001215780 0.002059916 0.000839803 35 1 -0.000850353 0.001622677 -0.001652676 36 1 0.002556643 -0.004130536 -0.007020100 37 1 0.003497596 0.004649360 -0.002123444 ------------------------------------------------------------------- Cartesian Forces: Max 0.068940071 RMS 0.015507427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082922973 RMS 0.018829031 Search for a local minimum. Step number 1 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00234 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.01154 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.03921 0.04267 0.04356 0.04607 0.04607 Eigenvalues --- 0.04635 0.05410 0.05443 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.07239 0.07239 0.07239 Eigenvalues --- 0.07239 0.08669 0.12376 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 --- 0.16074 0.16074 0.16074 0.17421 0.21983 Eigenvalues --- 0.22000 0.22000 0.23483 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.30367 Eigenvalues --- 0.30367 0.30367 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 0.38396 0.38584 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.74643 RFO step: Lambda=-1.82411848D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.28937291 RMS(Int)= 0.00891076 Iteration 2 RMS(Cart)= 0.01859217 RMS(Int)= 0.00052604 Iteration 3 RMS(Cart)= 0.00016171 RMS(Int)= 0.00052400 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00052400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00588 0.00000 0.00699 0.00699 2.91717 R2 2.91018 0.06739 0.00000 0.08012 0.08012 2.99030 R3 2.91018 0.03945 0.00000 0.04691 0.04691 2.95709 R4 2.05980 0.00615 0.00000 0.00645 0.00645 2.06625 R5 2.05980 0.00258 0.00000 0.00270 0.00270 2.06251 R6 2.05980 0.00365 0.00000 0.00383 0.00383 2.06363 R7 2.05980 -0.00172 0.00000 -0.00180 -0.00180 2.05800 R8 2.91018 0.01147 0.00000 0.01364 0.01364 2.92382 R9 2.91018 0.01168 0.00000 0.01389 0.01389 2.92407 R10 2.05980 0.00369 0.00000 0.00387 0.00387 2.06367 R11 2.05980 -0.00537 0.00000 -0.00563 -0.00563 2.05418 R12 2.05980 0.00319 0.00000 0.00334 0.00334 2.06314 R13 2.05980 0.00086 0.00000 0.00090 0.00090 2.06070 R14 2.91018 0.00172 0.00000 0.00205 0.00205 2.91223 R15 2.05980 0.00597 0.00000 0.00625 0.00625 2.06605 R16 2.05980 -0.01737 0.00000 -0.01821 -0.01821 2.04159 R17 2.87238 -0.08175 0.00000 -0.09350 -0.09350 2.77888 R18 2.40940 -0.07420 0.00000 -0.04442 -0.04442 2.36499 R19 2.87238 -0.04034 0.00000 -0.04614 -0.04614 2.82625 R20 2.87238 -0.03549 0.00000 -0.04059 -0.04059 2.83179 R21 2.05980 -0.00035 0.00000 -0.00036 -0.00036 2.05944 R22 2.05980 0.00428 0.00000 0.00448 0.00448 2.06428 R23 2.05980 0.00424 0.00000 0.00445 0.00445 2.06425 R24 2.05980 -0.00159 0.00000 -0.00167 -0.00167 2.05813 R25 2.05980 0.00443 0.00000 0.00464 0.00464 2.06444 R26 2.05980 0.00447 0.00000 0.00469 0.00469 2.06449 R27 2.69191 -0.01200 0.00000 -0.01077 -0.01071 2.68120 R28 2.69191 -0.00486 0.00000 -0.00405 -0.00399 2.68793 R29 2.69191 -0.02421 0.00000 -0.02253 -0.02252 2.66939 R30 2.05980 -0.00779 0.00000 -0.00816 -0.00816 2.05164 R31 2.69191 -0.03442 0.00000 -0.03233 -0.03239 2.65953 R32 2.05980 -0.00246 0.00000 -0.00258 -0.00258 2.05722 R33 2.69191 -0.03298 0.00000 -0.03090 -0.03096 2.66096 R34 2.05980 -0.00254 0.00000 -0.00266 -0.00266 2.05714 R35 2.69191 -0.02297 0.00000 -0.02117 -0.02117 2.67074 R36 2.05980 -0.00232 0.00000 -0.00243 -0.00243 2.05737 R37 2.05980 -0.01991 0.00000 -0.02086 -0.02086 2.03894 A1 1.91063 -0.05051 0.00000 -0.07644 -0.07549 1.83514 A2 1.91063 -0.02100 0.00000 -0.03348 -0.03066 1.87997 A3 1.91063 0.01078 0.00000 -0.00372 -0.00535 1.90528 A4 1.91063 0.08292 0.00000 0.14275 0.14198 2.05261 A5 1.91063 -0.00167 0.00000 0.00083 -0.00156 1.90907 A6 1.91063 -0.02052 0.00000 -0.02994 -0.03270 1.87793 A7 1.91063 0.00499 0.00000 0.00808 0.00804 1.91867 A8 1.91063 0.00129 0.00000 0.00169 0.00168 1.91231 A9 1.91063 0.00849 0.00000 0.01419 0.01413 1.92477 A10 1.91063 -0.00461 0.00000 -0.00830 -0.00830 1.90233 A11 1.91063 -0.00532 0.00000 -0.00785 -0.00794 1.90270 A12 1.91063 -0.00483 0.00000 -0.00781 -0.00783 1.90280 A13 1.91063 -0.01350 0.00000 -0.01381 -0.01494 1.89569 A14 1.91063 0.05400 0.00000 0.09561 0.09614 2.00677 A15 1.91063 -0.02209 0.00000 -0.04538 -0.04455 1.86609 A16 1.91063 -0.01251 0.00000 -0.01156 -0.01255 1.89808 A17 1.91063 0.01376 0.00000 0.01457 0.01371 1.92434 A18 1.91063 -0.01967 0.00000 -0.03943 -0.03843 1.87220 A19 1.91063 0.00471 0.00000 0.00771 0.00768 1.91831 A20 1.91063 0.00284 0.00000 0.00477 0.00474 1.91537 A21 1.91063 0.00650 0.00000 0.01033 0.01030 1.92094 A22 1.91063 -0.00298 0.00000 -0.00439 -0.00441 1.90622 A23 1.91063 -0.00618 0.00000 -0.01035 -0.01039 1.90024 A24 1.91063 -0.00489 0.00000 -0.00807 -0.00809 1.90254 A25 1.91063 0.03797 0.00000 0.05310 0.05320 1.96384 A26 1.91063 -0.00459 0.00000 -0.00271 -0.00231 1.90833 A27 1.91063 -0.00668 0.00000 -0.00506 -0.00492 1.90571 A28 1.91063 -0.01977 0.00000 -0.03262 -0.03286 1.87777 A29 1.91063 -0.01341 0.00000 -0.01940 -0.01975 1.89089 A30 1.91063 0.00649 0.00000 0.00668 0.00626 1.91690 A31 2.09440 -0.01821 0.00000 -0.02341 -0.02342 2.07097 A32 2.09440 0.03256 0.00000 0.04186 0.04185 2.13624 A33 2.09440 -0.01435 0.00000 -0.01845 -0.01845 2.07594 A34 2.09440 -0.00871 0.00000 -0.01120 -0.01120 2.08319 A35 2.09440 0.01642 0.00000 0.02111 0.02111 2.11551 A36 2.09440 -0.00770 0.00000 -0.00991 -0.00991 2.08449 A37 1.91063 -0.00822 0.00000 -0.01362 -0.01362 1.89701 A38 1.91063 0.00137 0.00000 0.00235 0.00235 1.91298 A39 1.91063 0.00149 0.00000 0.00257 0.00256 1.91320 A40 1.91063 0.00279 0.00000 0.00424 0.00424 1.91487 A41 1.91063 0.00279 0.00000 0.00427 0.00427 1.91491 A42 1.91063 -0.00022 0.00000 0.00019 0.00018 1.91081 A43 1.91063 -0.00044 0.00000 -0.00080 -0.00080 1.90983 A44 1.91063 0.00209 0.00000 0.00346 0.00346 1.91409 A45 1.91063 0.00209 0.00000 0.00341 0.00341 1.91404 A46 1.91063 -0.00094 0.00000 -0.00158 -0.00158 1.90905 A47 1.91063 -0.00110 0.00000 -0.00190 -0.00190 1.90873 A48 1.91063 -0.00170 0.00000 -0.00259 -0.00260 1.90804 A49 2.09440 -0.02545 0.00000 -0.03305 -0.03321 2.06118 A50 2.09440 0.05919 0.00000 0.07577 0.07555 2.16995 A51 2.09440 -0.03374 0.00000 -0.04272 -0.04270 2.05169 A52 2.09440 0.01770 0.00000 0.02431 0.02436 2.11875 A53 2.09440 -0.00526 0.00000 -0.00632 -0.00635 2.08804 A54 2.09440 -0.01245 0.00000 -0.01799 -0.01803 2.07637 A55 2.09440 0.00351 0.00000 0.00346 0.00341 2.09780 A56 2.09440 -0.00169 0.00000 -0.00163 -0.00160 2.09279 A57 2.09440 -0.00182 0.00000 -0.00183 -0.00181 2.09259 A58 2.09440 -0.00631 0.00000 -0.01049 -0.01062 2.08378 A59 2.09440 0.00316 0.00000 0.00524 0.00529 2.09969 A60 2.09440 0.00316 0.00000 0.00524 0.00529 2.09968 A61 2.09440 0.00535 0.00000 0.00648 0.00642 2.10081 A62 2.09440 -0.00283 0.00000 -0.00349 -0.00346 2.09093 A63 2.09440 -0.00252 0.00000 -0.00299 -0.00297 2.09143 A64 2.09440 0.01349 0.00000 0.01896 0.01894 2.11334 A65 2.09440 0.00478 0.00000 0.00923 0.00912 2.10351 A66 2.09440 -0.01827 0.00000 -0.02819 -0.02831 2.06609 D1 -3.14159 0.02990 0.00000 0.05663 0.05672 -3.08487 D2 -1.04720 0.02810 0.00000 0.05245 0.05251 -0.99469 D3 1.04720 0.02817 0.00000 0.05261 0.05266 1.09986 D4 1.04720 -0.02787 0.00000 -0.05089 -0.05126 0.99594 D5 3.14159 -0.02967 0.00000 -0.05507 -0.05547 3.08612 D6 -1.04720 -0.02960 0.00000 -0.05491 -0.05532 -1.10252 D7 -1.04720 0.00353 0.00000 0.00856 0.00892 -1.03828 D8 1.04720 0.00172 0.00000 0.00438 0.00471 1.05191 D9 -3.14159 0.00179 0.00000 0.00454 0.00486 -3.13674 D10 -1.04720 -0.00298 0.00000 -0.00922 -0.00813 -1.05533 D11 3.14159 -0.01247 0.00000 -0.04516 -0.04449 3.09710 D12 1.04720 -0.00792 0.00000 -0.02762 -0.02614 1.02106 D13 1.04720 -0.00885 0.00000 -0.00961 -0.01129 1.03591 D14 -1.04720 -0.01834 0.00000 -0.04555 -0.04765 -1.09484 D15 3.14159 -0.01379 0.00000 -0.02802 -0.02930 3.11230 D16 3.14159 0.01577 0.00000 0.04164 0.04225 -3.09934 D17 1.04720 0.00629 0.00000 0.00570 0.00589 1.05309 D18 -1.04720 0.01084 0.00000 0.02324 0.02424 -1.02295 D19 0.00000 0.01174 0.00000 0.05337 0.05270 0.05270 D20 -3.14159 0.02195 0.00000 0.08264 0.08253 -3.05906 D21 -2.09440 0.03568 0.00000 0.08007 0.07957 -2.01482 D22 1.04720 0.04590 0.00000 0.10935 0.10940 1.15660 D23 2.09440 -0.00048 0.00000 0.00998 0.01031 2.10470 D24 -1.04720 0.00973 0.00000 0.03925 0.04014 -1.00706 D25 3.14159 -0.02619 0.00000 -0.05330 -0.05314 3.08845 D26 -1.04720 -0.02521 0.00000 -0.05103 -0.05088 -1.09807 D27 1.04720 -0.02548 0.00000 -0.05167 -0.05151 0.99568 D28 -1.04720 0.02403 0.00000 0.04826 0.04807 -0.99913 D29 1.04720 0.02501 0.00000 0.05053 0.05033 1.09753 D30 3.14159 0.02473 0.00000 0.04989 0.04970 -3.09190 D31 1.04720 0.00070 0.00000 0.00182 0.00187 1.04906 D32 3.14159 0.00168 0.00000 0.00409 0.00413 -3.13746 D33 -1.04720 0.00141 0.00000 0.00345 0.00349 -1.04371 D34 3.14159 0.01653 0.00000 0.05176 0.05211 -3.08948 D35 -1.04720 0.01276 0.00000 0.04266 0.04312 -1.00408 D36 1.04720 0.01380 0.00000 0.04609 0.04637 1.09357 D37 1.04720 0.00765 0.00000 0.01720 0.01705 1.06425 D38 3.14159 0.00388 0.00000 0.00811 0.00806 -3.13353 D39 -1.04720 0.00492 0.00000 0.01154 0.01131 -1.03589 D40 -1.04720 0.01050 0.00000 0.03058 0.03035 -1.01685 D41 1.04720 0.00673 0.00000 0.02148 0.02136 1.06856 D42 3.14159 0.00777 0.00000 0.02491 0.02461 -3.11698 D43 3.14159 0.00088 0.00000 0.00224 0.00207 -3.13952 D44 0.00000 0.00360 0.00000 0.01041 0.01035 0.01035 D45 1.04720 -0.00464 0.00000 -0.00698 -0.00662 1.04058 D46 -2.09440 -0.00193 0.00000 0.00119 0.00166 -2.09273 D47 -1.04720 0.00774 0.00000 0.01669 0.01634 -1.03086 D48 2.09440 0.01045 0.00000 0.02486 0.02462 2.11901 D49 3.14159 0.00132 0.00000 0.00399 0.00390 -3.13769 D50 0.00000 0.00132 0.00000 0.00398 0.00389 0.00389 D51 0.00000 -0.00139 0.00000 -0.00418 -0.00409 -0.00409 D52 -3.14159 -0.00139 0.00000 -0.00419 -0.00410 3.13749 D53 0.00000 0.00004 0.00000 0.00011 0.00011 0.00011 D54 2.09440 -0.00074 0.00000 -0.00160 -0.00160 2.09279 D55 -2.09440 0.00075 0.00000 0.00164 0.00164 -2.09275 D56 3.14159 0.00005 0.00000 0.00012 0.00012 -3.14148 D57 -1.04720 -0.00074 0.00000 -0.00159 -0.00159 -1.04879 D58 1.04720 0.00075 0.00000 0.00165 0.00165 1.04885 D59 0.00000 -0.00011 0.00000 -0.00027 -0.00027 -0.00027 D60 2.09440 -0.00025 0.00000 -0.00058 -0.00058 2.09381 D61 -2.09440 0.00023 0.00000 0.00046 0.00046 -2.09393 D62 -3.14159 -0.00011 0.00000 -0.00028 -0.00028 3.14131 D63 -1.04720 -0.00025 0.00000 -0.00059 -0.00059 -1.04779 D64 1.04720 0.00022 0.00000 0.00045 0.00046 1.04765 D65 3.14159 0.00269 0.00000 0.00796 0.00689 -3.13470 D66 0.00000 0.00524 0.00000 0.01509 0.01422 0.01422 D67 0.00000 -0.00752 0.00000 -0.02131 -0.02089 -0.02089 D68 3.14159 -0.00497 0.00000 -0.01419 -0.01357 3.12802 D69 3.14159 -0.00366 0.00000 -0.01063 -0.01131 3.13029 D70 0.00000 0.00495 0.00000 0.01323 0.01294 0.01294 D71 0.00000 0.00656 0.00000 0.01864 0.01838 0.01838 D72 3.14159 0.01517 0.00000 0.04251 0.04262 -3.09897 D73 0.00000 0.00319 0.00000 0.00903 0.00900 0.00900 D74 3.14159 0.00242 0.00000 0.00683 0.00692 -3.13468 D75 -3.14159 0.00065 0.00000 0.00191 0.00172 -3.13987 D76 0.00000 -0.00013 0.00000 -0.00029 -0.00036 -0.00036 D77 0.00000 0.00210 0.00000 0.00592 0.00608 0.00608 D78 3.14159 -0.00123 0.00000 -0.00344 -0.00333 3.13826 D79 3.14159 0.00287 0.00000 0.00812 0.00816 -3.13343 D80 0.00000 -0.00045 0.00000 -0.00124 -0.00125 -0.00125 D81 0.00000 -0.00306 0.00000 -0.00859 -0.00852 -0.00852 D82 -3.14159 -0.00532 0.00000 -0.01491 -0.01501 3.12658 D83 3.14159 0.00026 0.00000 0.00076 0.00089 -3.14070 D84 0.00000 -0.00199 0.00000 -0.00556 -0.00560 -0.00560 D85 0.00000 -0.00127 0.00000 -0.00369 -0.00400 -0.00400 D86 3.14159 -0.00987 0.00000 -0.02755 -0.02773 3.11386 D87 -3.14159 0.00099 0.00000 0.00263 0.00250 -3.13910 D88 0.00000 -0.00762 0.00000 -0.02124 -0.02124 -0.02124 Item Value Threshold Converged? Maximum Force 0.082923 0.000450 NO RMS Force 0.018829 0.000300 NO Maximum Displacement 1.399101 0.001800 NO RMS Displacement 0.293647 0.001200 NO Predicted change in Energy=-8.920932D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035474 -0.120227 -0.142977 2 6 0 -0.063072 -0.095290 1.397372 3 1 0 0.937014 -0.072429 1.833865 4 1 0 -0.609762 0.795256 1.714514 5 1 0 -0.586857 -0.979995 1.756497 6 6 0 -1.461146 -0.065384 -0.653960 7 6 0 -2.213698 -1.303940 -0.112179 8 1 0 -3.259229 -1.259810 -0.406351 9 1 0 -1.764952 -2.213784 -0.515622 10 1 0 -2.154324 -1.331154 0.976338 11 6 0 -1.625200 -0.017010 -2.191828 12 6 0 -3.098901 0.109185 -2.624523 13 7 0 -3.409993 0.164130 -4.060710 14 6 0 -4.834519 0.291614 -4.498030 15 1 0 -5.469688 0.326735 -3.613152 16 1 0 -4.959259 1.208992 -5.077800 17 1 0 -5.107522 -0.568407 -5.113717 18 6 0 -2.326140 0.094748 -5.093186 19 1 0 -1.359991 0.004568 -4.598615 20 1 0 -2.486384 -0.773350 -5.736759 21 1 0 -2.338615 1.002506 -5.700915 22 8 0 -4.036933 0.175112 -1.798694 23 1 0 -1.089686 0.850871 -2.585946 24 1 0 -1.221348 -0.922643 -2.620690 25 1 0 -1.900838 0.849890 -0.252078 26 6 0 0.893817 -1.365312 -0.545075 27 6 0 1.340919 -2.230209 0.486980 28 6 0 2.126618 -3.369397 0.203584 29 6 0 2.493269 -3.664253 -1.122798 30 6 0 2.075978 -2.809812 -2.161354 31 6 0 1.287444 -1.671915 -1.877082 32 1 0 1.007457 -1.024946 -2.693901 33 1 0 2.367588 -3.023822 -3.188224 34 1 0 3.101314 -4.539977 -1.342854 35 1 0 2.451152 -4.020174 1.013702 36 1 0 1.070940 -2.020783 1.517495 37 1 0 0.567952 0.772153 -0.483084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543699 0.000000 3 H 2.173237 1.091431 0.000000 4 H 2.169034 1.092025 1.777537 0.000000 5 H 2.175890 1.089048 1.775344 1.775895 0.000000 6 C 1.582398 2.482633 3.455502 2.659929 2.722352 7 C 2.541831 2.892192 3.902652 3.211860 2.498700 8 H 3.496153 3.850317 4.902744 3.967498 3.449316 9 H 2.786284 3.323245 4.172063 3.919475 2.841244 10 H 2.741245 2.465353 3.446173 2.729871 1.785753 11 C 2.639372 3.915192 4.772233 4.117086 4.194611 12 C 4.004373 5.043184 6.016545 5.049133 5.166237 13 N 5.225010 6.407795 7.327922 6.449250 6.566507 14 C 6.546215 7.594219 8.575314 7.529802 7.666728 15 H 6.522936 7.383424 8.418738 7.226508 7.374463 16 H 7.146094 8.222022 9.174921 8.076189 8.403403 17 H 7.166556 8.250127 9.222326 8.289400 8.234419 18 C 5.488898 6.876404 7.658992 7.055596 7.148310 19 H 4.670718 6.135456 6.830736 6.406530 6.477233 20 H 6.170635 7.564921 8.338182 7.842429 7.733032 21 H 6.147154 7.534515 8.286020 7.617116 7.912771 22 O 4.406033 5.106812 6.164163 4.946990 5.086912 23 H 2.859566 4.220898 4.949214 4.327514 4.739380 24 H 2.891805 4.262738 5.022395 4.703106 4.423306 25 H 2.168486 2.644131 3.640773 2.353156 3.018178 26 C 1.564824 2.510317 2.707908 3.469084 2.763711 27 C 2.559894 2.712542 2.575510 3.803344 2.625077 28 C 3.879445 4.115781 3.865614 5.207208 3.934937 29 C 4.422774 5.061980 4.905607 6.129140 4.998276 30 C 3.933367 4.960716 4.975166 5.935660 5.078236 31 C 2.642402 3.877073 4.056141 4.752461 4.146644 32 H 2.875844 4.329989 4.627409 5.036134 4.727568 33 H 4.810733 5.959203 5.998219 6.891067 6.111975 34 H 5.511195 6.105524 5.893617 7.182220 5.990163 35 H 4.731067 4.676884 4.306968 5.748799 4.361643 36 H 2.727906 2.237843 1.978411 3.285369 1.971967 37 H 1.093411 2.164893 2.493547 2.493387 3.069092 6 7 8 9 10 6 C 0.000000 7 C 1.547218 0.000000 8 H 2.172801 1.087023 0.000000 9 H 2.174180 1.091767 1.776195 0.000000 10 H 2.177279 1.090475 1.771365 1.776680 0.000000 11 C 1.547350 2.515444 2.720759 2.766769 3.470478 12 C 2.568235 3.015357 2.611539 3.409262 3.991616 13 N 3.931491 4.379183 3.924879 4.574744 5.402262 14 C 5.126789 5.352586 4.650837 5.617725 6.307577 15 H 4.997898 5.051473 4.205571 5.456555 5.899462 16 H 5.781971 6.205669 5.550452 6.537007 7.139509 17 H 5.782605 5.824998 5.104265 5.917982 6.811162 18 C 4.525548 5.174882 4.967082 5.157358 6.237134 19 H 3.946571 4.750696 4.772927 4.664323 5.787505 20 H 5.233275 5.656128 5.408066 5.464026 6.744411 21 H 5.232790 6.047253 5.830781 6.128692 7.075707 22 O 2.828945 2.890694 2.145330 3.537654 3.676120 23 H 2.170271 3.467872 3.729950 3.759566 4.310981 24 H 2.158801 2.724477 3.028190 2.528609 3.738440 25 H 1.092046 2.180926 2.513933 3.077989 2.515992 26 C 2.692122 3.138124 4.156702 2.791026 3.406909 27 C 3.720186 3.721864 4.785507 3.263727 3.642045 28 C 4.952165 4.817070 5.816333 4.122744 4.803961 29 C 5.367408 5.361713 6.275817 4.539270 5.608016 30 C 4.723915 4.986792 5.826404 4.220951 5.470557 31 C 3.410531 3.938056 4.796365 3.385900 4.483736 32 H 3.343070 4.137507 4.846922 3.720818 4.853996 33 H 5.462056 5.779985 6.520094 4.987670 6.376236 34 H 6.427488 6.343174 7.217551 5.456742 6.580040 35 H 5.807542 5.514197 6.499586 4.835019 5.333164 36 H 3.866557 3.736115 4.799024 3.494724 3.342270 37 H 2.201796 3.490747 4.333829 3.789369 3.736924 11 12 13 14 15 11 C 0.000000 12 C 1.541085 0.000000 13 N 2.590563 1.470521 0.000000 14 C 3.964031 2.560406 1.495586 0.000000 15 H 4.113199 2.577857 2.114023 1.089808 0.000000 16 H 4.576884 3.269415 2.127542 1.092372 1.784407 17 H 4.579087 3.269522 2.127684 1.092354 1.784415 18 C 2.986919 2.586826 1.498518 2.585524 3.482271 19 H 2.421451 2.632830 2.125396 3.487816 4.238460 20 H 3.725617 3.292424 2.130976 2.860478 3.823610 21 H 3.723179 3.292453 2.130961 2.860391 3.823485 22 O 2.451106 1.251497 2.347316 2.817114 2.316902 23 H 1.093308 2.142086 2.833790 4.241769 4.529270 24 H 1.080365 2.142402 2.836353 4.248979 4.538096 25 H 2.142457 2.759075 4.153733 5.190979 4.930234 26 C 3.297751 4.737093 5.763824 7.154376 7.264318 27 C 4.568602 5.904762 6.998965 8.327421 8.350653 28 C 5.572489 6.885112 7.830969 9.163274 9.269991 29 C 5.604195 6.911322 7.624719 8.985407 9.248704 30 C 4.636744 5.959400 6.522864 7.926782 8.299561 31 C 3.364710 4.792808 5.495927 6.942856 7.257229 32 H 2.863371 4.260662 4.774508 6.254350 6.680229 33 H 5.096674 6.325820 6.656178 8.036047 8.534031 34 H 6.596812 7.854938 8.480123 9.812077 10.114406 35 H 6.551137 7.816097 8.809715 10.102064 10.151015 36 H 5.004333 6.251452 7.481241 8.741176 8.637951 37 H 2.890070 4.297802 5.384528 6.748141 6.815337 16 17 18 19 20 16 H 0.000000 17 H 1.783934 0.000000 18 C 2.859212 2.859420 0.000000 19 H 3.825570 3.825915 1.089118 0.000000 20 H 3.237131 2.701952 1.092455 1.780250 0.000000 21 H 2.701608 3.237193 1.092481 1.780070 1.782354 22 O 3.559794 3.562072 3.713078 3.877456 4.337296 23 H 4.616403 4.954491 2.895996 2.200029 3.810050 24 H 4.955122 4.630660 2.892902 2.188865 3.366376 25 H 5.724551 5.994158 4.918074 4.460882 5.749739 26 C 7.837802 7.584433 5.760661 4.836053 6.223324 27 C 9.082242 8.701252 7.070432 6.176765 7.450209 28 C 9.953106 9.404893 7.738419 6.826507 7.956565 29 C 9.743240 9.125991 7.288400 6.355247 7.378543 30 C 8.611098 8.083503 6.034132 5.066247 6.143765 31 C 7.587195 7.251837 5.149992 4.150452 5.472322 32 H 6.802584 6.592185 4.257129 3.208215 4.639958 33 H 8.670058 8.100238 5.948566 5.005516 5.926272 34 H 10.581744 9.868017 8.062439 7.152350 8.044641 35 H 10.925419 10.324414 8.777767 7.888058 8.971614 36 H 9.502245 9.179094 7.727660 6.886092 8.175258 37 H 7.200854 7.446534 5.485225 4.609094 6.270459 21 22 23 24 25 21 H 0.000000 22 O 4.335458 0.000000 23 H 3.359441 3.124529 0.000000 24 H 3.800298 3.131814 1.778733 0.000000 25 H 5.468525 2.722178 2.470812 3.035441 0.000000 26 C 6.529767 5.315709 3.607064 2.996341 3.578137 27 C 7.891733 6.319111 4.984352 4.234685 4.532350 28 C 8.597380 7.386611 5.994727 5.017171 5.850676 29 C 8.129261 7.605333 5.946824 4.853709 6.359545 30 C 6.822821 6.812413 4.858220 3.826847 5.731825 31 C 5.909529 5.636191 3.538034 2.721838 4.377817 32 H 4.934459 5.261882 2.815732 2.232352 4.235054 33 H 6.683807 7.292589 5.227688 4.197322 6.468853 34 H 8.905315 8.567055 6.940533 5.779566 7.433840 35 H 9.656876 8.222241 7.015845 6.024182 6.652784 36 H 8.536438 6.473749 5.454624 4.856446 4.494843 37 H 5.977203 4.826205 2.678804 3.262405 2.480792 26 27 28 29 30 26 C 0.000000 27 C 1.418832 0.000000 28 C 2.469139 1.412582 0.000000 29 C 2.859570 2.444541 1.407360 0.000000 30 C 2.469098 2.808902 2.430768 1.408119 0.000000 31 C 1.422389 2.429679 2.813330 2.447931 1.413296 32 H 2.178581 3.417874 3.891580 3.412029 2.147345 33 H 3.450927 3.897563 3.417872 2.166086 1.088714 34 H 3.948163 3.432538 2.170659 1.088593 2.171342 35 H 3.450126 2.171181 1.088634 2.166354 3.418584 36 H 2.171453 1.085683 2.158605 3.419819 3.894431 37 H 2.163051 3.248489 4.478102 4.878297 4.233345 31 32 33 34 35 31 C 0.000000 32 H 1.078961 0.000000 33 H 2.171050 2.467756 0.000000 34 H 3.435302 4.308713 2.498493 0.000000 35 H 3.901944 4.980158 4.319246 2.499253 0.000000 36 H 3.419317 4.327999 4.983088 4.318605 2.481200 37 H 2.904199 2.882784 4.996589 5.947761 5.362202 36 37 36 H 0.000000 37 H 3.472147 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169162 -1.167013 -0.982564 2 6 0 -1.862971 -2.525521 -0.745720 3 1 0 -2.848264 -2.526960 -1.215204 4 1 0 -1.260269 -3.324954 -1.181813 5 1 0 -1.978124 -2.709607 0.321462 6 6 0 0.267402 -1.318242 -0.336501 7 6 0 0.101343 -1.616492 1.172590 8 1 0 1.075363 -1.777740 1.627456 9 1 0 -0.389347 -0.773643 1.663287 10 1 0 -0.505834 -2.511433 1.312422 11 6 0 1.190999 -0.087807 -0.501695 12 6 0 2.597512 -0.322870 0.082609 13 7 0 3.585836 0.762895 0.000381 14 6 0 4.957167 0.549924 0.557939 15 1 0 5.013817 -0.457079 0.970755 16 1 0 5.697835 0.664593 -0.236755 17 1 0 5.150906 1.282268 1.344943 18 6 0 3.243914 2.077917 -0.631570 19 1 0 2.212234 2.055060 -0.979841 20 1 0 3.361506 2.879633 0.101152 21 1 0 3.908262 2.262392 -1.478993 22 8 0 2.929962 -1.405394 0.615397 23 1 0 1.308360 0.136619 -1.565265 24 1 0 0.749491 0.758173 0.004839 25 1 0 0.753958 -2.158298 -0.836633 26 6 0 -2.105386 -0.048903 -0.415123 27 6 0 -3.304081 -0.445794 0.231941 28 6 0 -4.203719 0.505370 0.762342 29 6 0 -3.928682 1.880801 0.647409 30 6 0 -2.753741 2.298300 -0.006814 31 6 0 -1.852849 1.345784 -0.534555 32 1 0 -0.975611 1.701462 -1.052341 33 1 0 -2.541349 3.360916 -0.111864 34 1 0 -4.622280 2.615397 1.052780 35 1 0 -5.113460 0.173645 1.259789 36 1 0 -3.536793 -1.501664 0.330373 37 1 0 -1.067419 -0.998614 -2.058127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9047961 0.2641703 0.2223820 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1089.4678225717 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 5.10D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998927 -0.028928 0.002501 -0.036084 Ang= -5.31 deg. 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) = -676.099192260 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003878452 -0.015914789 0.002751696 2 6 0.006942458 0.015336311 -0.004908267 3 1 -0.000614493 0.003644970 0.004164933 4 1 -0.001133884 0.001174072 0.002762194 5 1 0.002636606 0.003718155 0.004801704 6 6 0.004610045 -0.020404239 -0.007519797 7 6 -0.002163589 0.007714649 -0.000354498 8 1 -0.000506316 -0.001156161 0.001596215 9 1 0.001299472 -0.003262281 0.000579840 10 1 -0.005292311 -0.004272603 -0.001331539 11 6 -0.011889315 0.009252756 0.007514720 12 6 -0.048358686 0.006724319 -0.023560716 13 7 0.020371054 -0.002746852 0.039460891 14 6 0.026636902 -0.002408111 0.007632976 15 1 0.002629228 -0.000212773 0.001185513 16 1 -0.001038181 0.002082746 -0.002224408 17 1 -0.001320729 -0.001775154 -0.002325280 18 6 -0.025197590 0.001711970 0.018586404 19 1 -0.000774983 0.000052970 -0.002321453 20 1 0.000888831 -0.001965537 -0.003046660 21 1 0.001155063 0.001935062 -0.003016336 22 8 0.029436509 0.001757311 -0.029517649 23 1 0.004636268 -0.000124927 -0.003883588 24 1 0.006079397 -0.006147581 -0.006173410 25 1 -0.001396970 0.000807982 0.002630769 26 6 -0.001753290 -0.001689042 0.000137413 27 6 0.006171615 -0.010897062 -0.014639056 28 6 -0.004201008 0.008696858 -0.009396191 29 6 -0.005724479 0.008533729 0.002684042 30 6 -0.004605771 0.004828901 0.011635875 31 6 0.006127527 -0.010052702 0.014693892 32 1 -0.001829401 0.004053623 -0.002868800 33 1 -0.000752128 0.000863645 0.000989579 34 1 -0.000854863 0.001116457 0.000111310 35 1 -0.000586956 0.001154460 -0.000548860 36 1 0.003773933 -0.005746016 -0.004616841 37 1 0.000478485 0.003614884 -0.001666613 ------------------------------------------------------------------- Cartesian Forces: Max 0.048358686 RMS 0.010195626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.057727010 RMS 0.008819045 Search for a local minimum. Step number 2 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.94D-02 DEPred=-8.92D-02 R= 4.42D-01 Trust test= 4.42D-01 RLast= 4.19D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00234 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00273 0.01149 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01793 Eigenvalues --- 0.03655 0.03856 0.04060 0.04538 0.04892 Eigenvalues --- 0.05083 0.05315 0.05599 0.05631 0.05646 Eigenvalues --- 0.05669 0.05722 0.07202 0.07222 0.07229 Eigenvalues --- 0.07322 0.09189 0.12691 0.15665 0.15816 Eigenvalues --- 0.15997 0.15999 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 0.17194 0.17863 0.20386 0.21969 Eigenvalues --- 0.22000 0.22475 0.23087 0.24242 0.24999 Eigenvalues --- 0.25000 0.25000 0.26370 0.28325 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28658 0.30366 Eigenvalues --- 0.30367 0.34424 0.34737 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 0.38223 0.38362 0.40884 Eigenvalues --- 0.41748 0.41790 0.41790 0.71432 0.77289 RFO step: Lambda=-6.72132369D-02 EMin= 2.29999967D-03 Quartic linear search produced a step of 0.17442. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.15896746 RMS(Int)= 0.00578693 Iteration 2 RMS(Cart)= 0.01382015 RMS(Int)= 0.00054509 Iteration 3 RMS(Cart)= 0.00005425 RMS(Int)= 0.00054475 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00054475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91717 0.00669 0.00122 0.01700 0.01822 2.93539 R2 2.99030 0.00173 0.01397 0.02393 0.03791 3.02821 R3 2.95709 -0.00256 0.00818 0.00588 0.01406 2.97115 R4 2.06625 0.00370 0.00112 0.00873 0.00985 2.07610 R5 2.06251 0.00118 0.00047 0.00293 0.00341 2.06591 R6 2.06363 0.00233 0.00067 0.00544 0.00610 2.06973 R7 2.05800 -0.00271 -0.00031 -0.00567 -0.00599 2.05202 R8 2.92382 0.00419 0.00238 0.01297 0.01535 2.93916 R9 2.92407 0.00160 0.00242 0.00712 0.00954 2.93361 R10 2.06367 0.00221 0.00067 0.00521 0.00588 2.06955 R11 2.05418 0.00001 -0.00098 -0.00135 -0.00233 2.05184 R12 2.06314 0.00304 0.00058 0.00669 0.00727 2.07041 R13 2.06070 -0.00151 0.00016 -0.00270 -0.00255 2.05815 R14 2.91223 -0.00405 0.00036 -0.00873 -0.00837 2.90386 R15 2.06605 0.00357 0.00109 0.00843 0.00952 2.07557 R16 2.04159 0.00988 -0.00318 0.01468 0.01151 2.05310 R17 2.77888 -0.05773 -0.01631 -0.14818 -0.16449 2.61439 R18 2.36499 -0.04145 -0.00775 -0.05091 -0.05866 2.30633 R19 2.82625 -0.02707 -0.00805 -0.07006 -0.07811 2.74814 R20 2.83179 -0.02441 -0.00708 -0.06293 -0.07001 2.76178 R21 2.05944 -0.00058 -0.00006 -0.00121 -0.00127 2.05817 R22 2.06428 0.00305 0.00078 0.00698 0.00776 2.07205 R23 2.06425 0.00304 0.00078 0.00696 0.00774 2.07199 R24 2.05813 -0.00175 -0.00029 -0.00378 -0.00407 2.05406 R25 2.06444 0.00323 0.00081 0.00737 0.00818 2.07262 R26 2.06449 0.00327 0.00082 0.00747 0.00828 2.07277 R27 2.68120 -0.00686 -0.00187 -0.01366 -0.01550 2.66570 R28 2.68793 -0.01531 -0.00070 -0.02635 -0.02700 2.66093 R29 2.66939 -0.01410 -0.00393 -0.02841 -0.03237 2.63703 R30 2.05164 -0.00643 -0.00142 -0.01441 -0.01584 2.03581 R31 2.65953 -0.01438 -0.00565 -0.03145 -0.03716 2.62237 R32 2.05722 -0.00127 -0.00045 -0.00309 -0.00354 2.05368 R33 2.66096 -0.01456 -0.00540 -0.03171 -0.03713 2.62383 R34 2.05714 -0.00140 -0.00046 -0.00335 -0.00382 2.05333 R35 2.67074 -0.01663 -0.00369 -0.03286 -0.03652 2.63422 R36 2.05737 -0.00131 -0.00042 -0.00312 -0.00354 2.05383 R37 2.03894 0.00508 -0.00364 0.00475 0.00111 2.04005 A1 1.83514 0.01271 -0.01317 0.04426 0.02824 1.86339 A2 1.87997 0.02007 -0.00535 0.09011 0.08399 1.96396 A3 1.90528 -0.01448 -0.00093 -0.07002 -0.06995 1.83533 A4 2.05261 -0.01957 0.02476 -0.01533 0.00484 2.05746 A5 1.90907 0.00008 -0.00027 -0.02832 -0.02895 1.88012 A6 1.87793 0.00105 -0.00570 -0.02375 -0.02816 1.84977 A7 1.91867 0.00408 0.00140 0.01643 0.01754 1.93621 A8 1.91231 0.00039 0.00029 -0.00022 0.00005 1.91237 A9 1.92477 0.00797 0.00247 0.03429 0.03640 1.96117 A10 1.90233 -0.00408 -0.00145 -0.02118 -0.02258 1.87976 A11 1.90270 -0.00453 -0.00138 -0.01417 -0.01612 1.88658 A12 1.90280 -0.00406 -0.00137 -0.01611 -0.01755 1.88525 A13 1.89569 0.01663 -0.00261 0.06115 0.05847 1.95416 A14 2.00677 -0.01690 0.01677 -0.03170 -0.01617 1.99060 A15 1.86609 -0.00140 -0.00777 -0.02675 -0.03485 1.83124 A16 1.89808 0.00189 -0.00219 0.01146 0.00886 1.90695 A17 1.92434 -0.00473 0.00239 -0.00576 -0.00292 1.92142 A18 1.87220 0.00415 -0.00670 -0.01009 -0.01724 1.85496 A19 1.91831 0.00073 0.00134 0.00384 0.00511 1.92343 A20 1.91537 0.00017 0.00083 0.00230 0.00303 1.91840 A21 1.92094 0.00874 0.00180 0.03414 0.03578 1.95671 A22 1.90622 -0.00085 -0.00077 -0.00507 -0.00584 1.90037 A23 1.90024 -0.00513 -0.00181 -0.02180 -0.02373 1.87651 A24 1.90254 -0.00380 -0.00141 -0.01399 -0.01558 1.88696 A25 1.96384 0.01202 0.00928 0.05159 0.06064 2.02447 A26 1.90833 -0.00088 -0.00040 -0.00158 -0.00144 1.90689 A27 1.90571 -0.00354 -0.00086 -0.00675 -0.00817 1.89754 A28 1.87777 -0.00627 -0.00573 -0.03204 -0.03792 1.83985 A29 1.89089 -0.00029 -0.00344 0.00393 -0.00023 1.89066 A30 1.91690 -0.00120 0.00109 -0.01650 -0.01577 1.90113 A31 2.07097 -0.00892 -0.00409 -0.02859 -0.03274 2.03823 A32 2.13624 0.00795 0.00730 0.03075 0.03798 2.17422 A33 2.07594 0.00096 -0.00322 -0.00230 -0.00557 2.07037 A34 2.08319 -0.00599 -0.00195 -0.01801 -0.01997 2.06322 A35 2.11551 0.01599 0.00368 0.04586 0.04954 2.16505 A36 2.08449 -0.01000 -0.00173 -0.02785 -0.02958 2.05491 A37 1.89701 -0.00465 -0.00238 -0.02073 -0.02309 1.87392 A38 1.91298 0.00173 0.00041 0.00704 0.00743 1.92041 A39 1.91320 0.00169 0.00045 0.00696 0.00739 1.92059 A40 1.91487 0.00117 0.00074 0.00470 0.00545 1.92032 A41 1.91491 0.00121 0.00075 0.00492 0.00568 1.92058 A42 1.91081 -0.00115 0.00003 -0.00292 -0.00293 1.90788 A43 1.90983 0.00180 -0.00014 0.00635 0.00618 1.91601 A44 1.91409 0.00188 0.00060 0.00747 0.00804 1.92213 A45 1.91404 0.00187 0.00059 0.00746 0.00802 1.92207 A46 1.90905 -0.00176 -0.00028 -0.00651 -0.00681 1.90224 A47 1.90873 -0.00168 -0.00033 -0.00622 -0.00658 1.90215 A48 1.90804 -0.00213 -0.00045 -0.00863 -0.00911 1.89893 A49 2.06118 0.03556 -0.00579 0.08158 0.07566 2.13684 A50 2.16995 -0.02890 0.01318 -0.05405 -0.04096 2.12899 A51 2.05169 -0.00666 -0.00745 -0.02781 -0.03521 2.01648 A52 2.11875 0.00114 0.00425 0.01009 0.01434 2.13310 A53 2.08804 0.00475 -0.00111 0.01537 0.01425 2.10229 A54 2.07637 -0.00590 -0.00314 -0.02548 -0.02863 2.04774 A55 2.09780 0.00175 0.00059 0.00604 0.00656 2.10436 A56 2.09279 -0.00148 -0.00028 -0.00515 -0.00539 2.08740 A57 2.09259 -0.00026 -0.00032 -0.00089 -0.00117 2.09142 A58 2.08378 -0.00214 -0.00185 -0.00937 -0.01130 2.07247 A59 2.09969 0.00124 0.00092 0.00527 0.00623 2.10591 A60 2.09968 0.00090 0.00092 0.00407 0.00503 2.10472 A61 2.10081 0.00025 0.00112 0.00112 0.00224 2.10306 A62 2.09093 0.00066 -0.00060 0.00215 0.00154 2.09247 A63 2.09143 -0.00091 -0.00052 -0.00329 -0.00381 2.08761 A64 2.11334 0.00566 0.00330 0.01980 0.02314 2.13648 A65 2.10351 -0.00434 0.00159 -0.01021 -0.00871 2.09480 A66 2.06609 -0.00133 -0.00494 -0.00983 -0.01484 2.05125 D1 -3.08487 0.00102 0.00989 0.05677 0.06796 -3.01691 D2 -0.99469 -0.00124 0.00916 0.04073 0.05098 -0.94370 D3 1.09986 -0.00103 0.00918 0.04208 0.05228 1.15213 D4 0.99594 0.00541 -0.00894 -0.00247 -0.01295 0.98299 D5 3.08612 0.00316 -0.00968 -0.01852 -0.02993 3.05620 D6 -1.10252 0.00337 -0.00965 -0.01716 -0.02863 -1.13115 D7 -1.03828 0.00085 0.00156 0.01342 0.01570 -1.02258 D8 1.05191 -0.00140 0.00082 -0.00262 -0.00128 1.05063 D9 -3.13674 -0.00120 0.00085 -0.00127 0.00001 -3.13672 D10 -1.05533 -0.01250 -0.00142 -0.08456 -0.08537 -1.14070 D11 3.09710 -0.01596 -0.00776 -0.12414 -0.13132 2.96578 D12 1.02106 -0.00998 -0.00456 -0.07351 -0.07797 0.94308 D13 1.03591 0.01093 -0.00197 0.05526 0.05285 1.08876 D14 -1.09484 0.00746 -0.00831 0.01568 0.00689 -1.08795 D15 3.11230 0.01345 -0.00511 0.06632 0.06024 -3.11065 D16 -3.09934 -0.00244 0.00737 -0.01288 -0.00512 -3.10447 D17 1.05309 -0.00591 0.00103 -0.05246 -0.05108 1.00201 D18 -1.02295 0.00008 0.00423 -0.00182 0.00227 -1.02069 D19 0.05270 0.01016 0.00919 0.09594 0.10541 0.15812 D20 -3.05906 0.01013 0.01439 0.10728 0.12229 -2.93677 D21 -2.01482 -0.00913 0.01388 -0.02091 -0.00768 -2.02251 D22 1.15660 -0.00916 0.01908 -0.00957 0.00919 1.16580 D23 2.10470 0.00425 0.00180 0.04855 0.05022 2.15492 D24 -1.00706 0.00421 0.00700 0.05989 0.06709 -0.93996 D25 3.08845 0.00531 -0.00927 0.00356 -0.00591 3.08254 D26 -1.09807 0.00482 -0.00887 0.00114 -0.00801 -1.10608 D27 0.99568 0.00570 -0.00898 0.00665 -0.00256 0.99313 D28 -0.99913 -0.00349 0.00838 0.01209 0.02089 -0.97824 D29 1.09753 -0.00397 0.00878 0.00967 0.01879 1.11632 D30 -3.09190 -0.00309 0.00867 0.01518 0.02424 -3.06766 D31 1.04906 -0.00005 0.00033 0.00335 0.00356 1.05263 D32 -3.13746 -0.00054 0.00072 0.00093 0.00146 -3.13600 D33 -1.04371 0.00034 0.00061 0.00644 0.00691 -1.03679 D34 -3.08948 0.01146 0.00909 0.09918 0.10809 -2.98140 D35 -1.00408 0.01065 0.00752 0.09075 0.09824 -0.90583 D36 1.09357 0.00648 0.00809 0.06553 0.07338 1.16695 D37 1.06425 0.00005 0.00297 0.03276 0.03587 1.10012 D38 -3.13353 -0.00076 0.00141 0.02433 0.02603 -3.10750 D39 -1.03589 -0.00492 0.00197 -0.00089 0.00117 -1.03472 D40 -1.01685 0.00230 0.00529 0.03903 0.04426 -0.97259 D41 1.06856 0.00149 0.00373 0.03060 0.03442 1.10297 D42 -3.11698 -0.00268 0.00429 0.00538 0.00955 -3.10743 D43 -3.13952 0.00041 0.00036 0.00375 0.00354 -3.13599 D44 0.01035 0.00181 0.00181 0.02329 0.02476 0.03512 D45 1.04058 -0.00166 -0.00115 -0.00445 -0.00526 1.03532 D46 -2.09273 -0.00026 0.00029 0.01508 0.01597 -2.07676 D47 -1.03086 0.00339 0.00285 0.03064 0.03335 -0.99752 D48 2.11901 0.00478 0.00429 0.05017 0.05457 2.17359 D49 -3.13769 0.00067 0.00068 0.00954 0.01002 -3.12767 D50 0.00389 0.00070 0.00068 0.00980 0.01028 0.01417 D51 -0.00409 -0.00063 -0.00071 -0.00914 -0.00967 -0.01376 D52 3.13749 -0.00061 -0.00072 -0.00889 -0.00940 3.12809 D53 0.00011 0.00002 0.00002 0.00019 0.00021 0.00032 D54 2.09279 -0.00035 -0.00028 -0.00246 -0.00276 2.09003 D55 -2.09275 0.00036 0.00029 0.00263 0.00293 -2.08982 D56 -3.14148 0.00000 0.00002 -0.00006 -0.00004 -3.14151 D57 -1.04879 -0.00037 -0.00028 -0.00271 -0.00301 -1.05180 D58 1.04885 0.00033 0.00029 0.00237 0.00269 1.05154 D59 -0.00027 0.00002 -0.00005 -0.00008 -0.00012 -0.00039 D60 2.09381 0.00012 -0.00010 0.00043 0.00033 2.09414 D61 -2.09393 -0.00017 0.00008 -0.00093 -0.00085 -2.09478 D62 3.14131 0.00004 -0.00005 0.00018 0.00013 3.14145 D63 -1.04779 0.00014 -0.00010 0.00069 0.00059 -1.04720 D64 1.04765 -0.00015 0.00008 -0.00067 -0.00059 1.04707 D65 -3.13470 0.00068 0.00120 0.00560 0.00705 -3.12765 D66 0.01422 0.00067 0.00248 0.00887 0.01159 0.02580 D67 -0.02089 0.00026 -0.00364 -0.00558 -0.00907 -0.02996 D68 3.12802 0.00025 -0.00237 -0.00231 -0.00453 3.12349 D69 3.13029 0.00041 -0.00197 -0.00472 -0.00616 3.12413 D70 0.01294 0.00050 0.00226 0.00663 0.00938 0.02232 D71 0.01838 -0.00029 0.00321 0.00483 0.00785 0.02623 D72 -3.09897 -0.00020 0.00743 0.01618 0.02339 -3.07558 D73 0.00900 -0.00003 0.00157 0.00245 0.00413 0.01313 D74 -3.13468 -0.00008 0.00121 0.00191 0.00313 -3.13154 D75 -3.13987 0.00003 0.00030 -0.00064 -0.00010 -3.13997 D76 -0.00036 -0.00003 -0.00006 -0.00118 -0.00110 -0.00146 D77 0.00608 -0.00006 0.00106 0.00209 0.00316 0.00924 D78 3.13826 0.00000 -0.00058 -0.00084 -0.00146 3.13680 D79 -3.13343 -0.00001 0.00142 0.00264 0.00416 -3.12927 D80 -0.00125 0.00005 -0.00022 -0.00030 -0.00045 -0.00171 D81 -0.00852 -0.00001 -0.00149 -0.00289 -0.00442 -0.01294 D82 3.12658 0.00006 -0.00262 -0.00545 -0.00807 3.11852 D83 -3.14070 -0.00007 0.00016 0.00004 0.00018 -3.14052 D84 -0.00560 -0.00001 -0.00098 -0.00252 -0.00346 -0.00906 D85 -0.00400 0.00013 -0.00070 -0.00084 -0.00154 -0.00553 D86 3.11386 0.00000 -0.00484 -0.01197 -0.01664 3.09722 D87 -3.13910 0.00006 0.00044 0.00170 0.00208 -3.13702 D88 -0.02124 -0.00007 -0.00370 -0.00943 -0.01303 -0.03427 Item Value Threshold Converged? Maximum Force 0.057727 0.000450 NO RMS Force 0.008819 0.000300 NO Maximum Displacement 0.549622 0.001800 NO RMS Displacement 0.160868 0.001200 NO Predicted change in Energy=-3.145520D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028940 -0.175245 -0.104145 2 6 0 -0.047192 0.051362 1.432469 3 1 0 0.966903 0.177809 1.820775 4 1 0 -0.607915 0.963739 1.662126 5 1 0 -0.512396 -0.772033 1.966081 6 6 0 -1.555212 -0.157915 -0.592066 7 6 0 -2.364729 -1.353046 -0.012910 8 1 0 -3.405958 -1.280818 -0.312182 9 1 0 -1.953463 -2.297790 -0.385320 10 1 0 -2.337465 -1.377542 1.075599 11 6 0 -1.725997 -0.123362 -2.134655 12 6 0 -3.154366 0.114495 -2.648948 13 7 0 -3.326346 0.141524 -4.021428 14 6 0 -4.662647 0.382086 -4.542272 15 1 0 -5.327145 0.505396 -3.688191 16 1 0 -4.668411 1.290223 -5.156702 17 1 0 -4.987578 -0.469839 -5.151243 18 6 0 -2.246139 -0.057416 -4.985522 19 1 0 -1.309888 -0.225290 -4.459461 20 1 0 -2.460661 -0.926938 -5.618647 21 1 0 -2.142641 0.828136 -5.624425 22 8 0 -4.124654 0.307437 -1.934223 23 1 0 -1.126396 0.699246 -2.547152 24 1 0 -1.366585 -1.062334 -2.546404 25 1 0 -1.960456 0.787864 -0.217029 26 6 0 0.862634 -1.401121 -0.521680 27 6 0 1.404529 -2.298713 0.422013 28 6 0 2.208760 -3.375926 0.047691 29 6 0 2.519679 -3.594313 -1.286978 30 6 0 2.024706 -2.714691 -2.240453 31 6 0 1.218053 -1.642438 -1.862648 32 1 0 0.894094 -0.964407 -2.637729 33 1 0 2.274335 -2.855666 -3.288800 34 1 0 3.149396 -4.430047 -1.579636 35 1 0 2.596286 -4.046796 0.809797 36 1 0 1.197545 -2.177550 1.472278 37 1 0 0.465141 0.713656 -0.519734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553341 0.000000 3 H 2.195830 1.093233 0.000000 4 H 2.179956 1.095255 1.767175 0.000000 5 H 2.208104 1.085880 1.763984 1.764771 0.000000 6 C 1.602458 2.533113 3.506505 2.690141 2.829969 7 C 2.617528 3.071232 4.099475 3.355538 2.772206 8 H 3.559469 4.012458 5.079273 4.094505 3.717801 9 H 2.878897 3.529412 4.418595 4.079229 3.151777 10 H 2.857727 2.722954 3.727366 2.969336 2.119075 11 C 2.646821 3.946300 4.794563 4.104563 4.325464 12 C 4.040824 5.129960 6.080074 5.078483 5.391145 13 N 5.130139 6.364430 7.250147 6.353636 6.678560 14 C 6.440406 7.557072 8.498349 7.434630 7.804821 15 H 6.432700 7.369207 8.370846 7.148923 7.535544 16 H 7.014315 8.142949 9.037666 7.942961 8.500553 17 H 7.081530 8.247686 9.191536 8.225484 8.412781 18 C 5.362620 6.785117 7.530249 6.922265 7.200092 19 H 4.540056 6.032062 6.692356 6.275379 6.497885 20 H 6.073553 7.516658 8.265208 7.747063 7.832487 21 H 5.995665 7.402300 8.094640 7.447657 7.926792 22 O 4.511878 5.293948 6.327778 5.072663 5.424577 23 H 2.817344 4.173945 4.871610 4.249329 4.786537 24 H 2.922473 4.337343 5.104446 4.732047 4.601786 25 H 2.161268 2.631323 3.618597 2.321965 3.048955 26 C 1.572264 2.599267 2.826833 3.538938 2.911257 27 C 2.615491 2.941321 2.877710 4.028822 2.896464 28 C 3.908288 4.330500 4.161137 5.419663 4.226721 29 C 4.425447 5.222564 5.128172 6.265373 5.266986 30 C 3.902571 5.043230 5.096967 5.974250 5.282588 31 C 2.607677 3.915048 4.116306 4.748721 4.290831 32 H 2.809593 4.299339 4.603066 4.945960 4.817706 33 H 4.757285 6.010881 6.084333 6.885266 6.302474 34 H 5.512008 6.274869 6.128491 7.329347 6.273906 35 H 4.766132 4.916360 4.639424 6.008230 4.661006 36 H 2.828180 2.553234 2.392145 3.628143 2.267867 37 H 1.098624 2.124197 2.452932 2.444279 3.056489 6 7 8 9 10 6 C 0.000000 7 C 1.555339 0.000000 8 H 2.182775 1.085789 0.000000 9 H 2.186416 1.095614 1.774633 0.000000 10 H 2.209190 1.089127 1.754129 1.768785 0.000000 11 C 1.552399 2.534147 2.735576 2.800009 3.500370 12 C 2.619593 3.118638 2.733253 3.519276 4.094601 13 N 3.871318 4.384821 3.973398 4.588719 5.409726 14 C 5.054887 5.367143 4.715737 5.639296 6.329553 15 H 4.924780 5.073204 4.275390 5.490769 5.931049 16 H 5.711831 6.225144 5.627913 6.558267 7.168812 17 H 5.715289 5.836253 5.155164 5.938121 6.827927 18 C 4.448588 5.139998 4.968097 5.125114 6.203891 19 H 3.875754 4.707051 4.765245 4.616066 5.746346 20 H 5.165052 5.622727 5.401610 5.433618 6.710526 21 H 5.161590 6.024614 5.853510 6.103722 7.056437 22 O 2.935979 3.089657 2.381196 3.728322 3.884872 23 H 2.177377 3.488231 3.756614 3.786791 4.347881 24 H 2.161710 2.738502 3.032906 2.557550 3.763093 25 H 1.095159 2.188287 2.525465 3.090249 2.549904 26 C 2.719650 3.267573 4.275423 2.958550 3.576660 27 C 3.790968 3.910339 4.971513 3.453679 3.908741 28 C 4.993232 5.001252 6.003669 4.321340 5.071321 29 C 5.375544 5.523040 6.435500 4.743728 5.838467 30 C 4.697882 5.107168 5.938546 4.409212 5.640275 31 C 3.392519 4.042475 4.890418 3.559564 4.620084 32 H 3.291544 4.202456 4.898849 3.867795 4.939885 33 H 5.405152 5.874542 6.603494 5.159041 6.519321 34 H 6.431154 6.506008 7.382191 5.657922 6.817163 35 H 5.858630 5.704806 6.703462 5.018719 5.615823 36 H 3.989751 3.946567 5.018034 3.659779 3.646048 37 H 2.201521 3.540663 4.359634 3.864780 3.843540 11 12 13 14 15 11 C 0.000000 12 C 1.536657 0.000000 13 N 2.488212 1.383476 0.000000 14 C 3.830929 2.435403 1.454252 0.000000 15 H 3.972038 2.440040 2.060739 1.089136 0.000000 16 H 4.448460 3.156500 2.099880 1.096481 1.790644 17 H 4.456205 3.156515 2.099985 1.096450 1.790784 18 C 2.898679 2.512768 1.461473 2.495825 3.390047 19 H 2.363950 2.606820 2.095836 3.408336 4.155371 20 H 3.650161 3.222565 2.107637 2.778645 3.740985 21 H 3.641077 3.222784 2.107652 2.778569 3.740886 22 O 2.445264 1.220457 2.240813 2.664006 2.135785 23 H 1.098344 2.113045 2.706349 4.072611 4.357274 24 H 1.086454 2.142803 2.732331 4.115077 4.409931 25 H 2.136023 2.791609 4.093515 5.116074 4.843898 26 C 3.306867 4.791520 5.672350 7.062133 7.209367 27 C 4.590087 6.003158 6.933982 8.285013 8.370917 28 C 5.551947 6.943920 7.718004 9.077811 9.263441 29 C 5.549038 6.914117 7.457191 8.831449 9.173117 30 C 4.560038 5.915569 6.321677 7.720692 8.155649 31 C 3.324005 4.777357 5.338016 6.772128 7.126389 32 H 2.797376 4.189771 4.577097 6.026416 6.478241 33 H 4.979979 6.221099 6.394335 7.757316 8.320983 34 H 6.528785 7.844343 8.294386 9.641672 10.032764 35 H 6.537986 7.896155 8.715522 10.047475 10.185043 36 H 5.077080 6.416939 7.484951 8.778861 8.740722 37 H 2.847745 4.241861 5.192742 6.525715 6.605534 16 17 18 19 20 16 H 0.000000 17 H 1.788775 0.000000 18 C 2.777199 2.777237 0.000000 19 H 3.750014 3.750169 1.086963 0.000000 20 H 3.162809 2.610118 1.096784 1.777724 0.000000 21 H 2.609944 3.162643 1.096865 1.777731 1.783663 22 O 3.412610 3.420235 3.601716 3.818839 4.227001 23 H 4.439017 4.801747 2.787832 2.131985 3.722744 24 H 4.821850 4.499759 2.780786 2.088934 3.264049 25 H 5.655595 5.923829 4.851251 4.409983 5.689309 26 C 7.701898 7.518320 5.603205 4.648500 6.103132 27 C 8.993505 8.675540 6.898712 5.957846 7.301441 28 C 9.805822 9.341388 7.496123 6.528538 7.740054 29 C 9.513259 9.002988 6.992988 6.006708 7.119132 30 C 8.327164 7.917335 5.730326 4.715997 5.892943 31 C 7.355390 7.120373 4.925979 3.891302 5.305885 32 H 6.509228 6.415326 4.024404 2.953394 4.487946 33 H 8.299348 7.867417 5.580659 4.597388 5.618574 34 H 10.326422 9.728821 7.735099 6.771897 7.749718 35 H 10.810121 10.288032 8.541075 7.591257 8.753921 36 H 9.506748 9.221879 7.619521 6.729343 8.076368 37 H 6.941705 7.251461 5.280990 4.421968 6.103343 21 22 23 24 25 21 H 0.000000 22 O 4.221030 0.000000 23 H 3.243297 3.085247 0.000000 24 H 3.694639 3.139742 1.777880 0.000000 25 H 5.410615 2.804161 2.476486 3.033464 0.000000 26 C 6.327660 5.457792 3.531335 3.030463 3.585291 27 C 7.675873 6.551010 4.920293 4.244904 4.610690 28 C 8.293475 7.589946 5.870563 4.986495 5.898270 29 C 7.752982 7.732383 5.772049 4.806258 6.357664 30 C 6.431926 6.858692 4.656015 3.784805 5.678350 31 C 5.616847 5.687852 3.383560 2.735763 4.326356 32 H 4.621182 5.224972 2.618840 2.264641 4.132638 33 H 6.207674 7.265478 4.975180 4.125954 6.375308 34 H 8.486134 8.687997 6.747454 5.715787 7.429259 35 H 9.360642 8.465225 6.903071 5.989611 6.722516 36 H 8.399654 6.790082 5.461911 4.895740 4.649775 37 H 5.733368 4.819960 2.577523 3.258336 2.445539 26 27 28 29 30 26 C 0.000000 27 C 1.410630 0.000000 28 C 2.456846 1.395454 0.000000 29 C 2.853344 2.417186 1.387698 0.000000 30 C 2.455618 2.765209 2.388872 1.388469 0.000000 31 C 1.408102 2.384354 2.763308 2.415666 1.393970 32 H 2.160873 3.376824 3.841256 3.373939 2.121228 33 H 3.430096 3.851869 3.377447 2.147809 1.086840 34 H 3.939916 3.404958 2.155032 1.086574 2.155006 35 H 3.431905 2.150919 1.086761 2.146410 3.377163 36 H 2.165842 1.077302 2.118516 3.371758 3.841495 37 H 2.151810 3.292978 4.481836 4.834086 4.140855 31 32 33 34 35 31 C 0.000000 32 H 1.079549 0.000000 33 H 2.149782 2.430190 0.000000 34 H 3.403078 4.268092 2.483073 0.000000 35 H 3.849990 4.927882 4.280297 2.482379 0.000000 36 H 3.377646 4.296039 4.928203 4.265870 2.426817 37 H 2.814512 2.736019 4.866310 5.897991 5.382503 36 37 36 H 0.000000 37 H 3.586586 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158598 -1.226954 -0.893198 2 6 0 -1.816656 -2.633712 -0.863923 3 1 0 -2.750620 -2.640004 -1.432105 4 1 0 -1.142160 -3.363901 -1.323773 5 1 0 -2.034259 -2.967167 0.146321 6 6 0 0.279216 -1.374776 -0.201308 7 6 0 0.164629 -1.740407 1.306095 8 1 0 1.152137 -1.891743 1.731374 9 1 0 -0.335232 -0.930965 1.849521 10 1 0 -0.404006 -2.655815 1.463824 11 6 0 1.188033 -0.125958 -0.357667 12 6 0 2.647341 -0.294293 0.093329 13 7 0 3.470125 0.810789 -0.032469 14 6 0 4.861926 0.680909 0.368618 15 1 0 5.005338 -0.340289 0.719055 16 1 0 5.519260 0.880419 -0.486003 17 1 0 5.088668 1.389798 1.173768 18 6 0 3.027882 2.106154 -0.544672 19 1 0 1.973365 2.058613 -0.803943 20 1 0 3.173712 2.882621 0.216096 21 1 0 3.603437 2.374884 -1.438894 22 8 0 3.124818 -1.333132 0.520350 23 1 0 1.240689 0.153176 -1.418643 24 1 0 0.750263 0.696138 0.201706 25 1 0 0.773482 -2.184633 -0.748306 26 6 0 -2.118743 -0.101615 -0.360520 27 6 0 -3.352763 -0.390657 0.258775 28 6 0 -4.209003 0.612210 0.715285 29 6 0 -3.875777 1.950154 0.558528 30 6 0 -2.680416 2.271263 -0.070636 31 6 0 -1.825916 1.266296 -0.521218 32 1 0 -0.929569 1.569388 -1.040952 33 1 0 -2.411142 3.313208 -0.222507 34 1 0 -4.543461 2.732256 0.909465 35 1 0 -5.145746 0.341024 1.194889 36 1 0 -3.663851 -1.411485 0.406130 37 1 0 -0.996653 -1.007684 -1.957467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8806740 0.2696720 0.2235701 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1092.1968596056 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.54D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.005555 -0.002053 -0.005996 Ang= 0.97 deg. 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) = -676.118908938 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003494400 -0.008613522 0.002575926 2 6 0.006045315 0.003498739 -0.009245399 3 1 0.001340098 0.000119176 0.000880349 4 1 -0.000239306 -0.000383236 0.000187133 5 1 -0.001683480 -0.003408070 0.002882907 6 6 0.003670409 -0.012739840 -0.004569865 7 6 0.007432047 0.007105996 -0.003101289 8 1 -0.003134306 0.001023094 -0.001940885 9 1 0.000320437 -0.001086958 0.000277179 10 1 0.000763103 -0.000250272 0.002923166 11 6 -0.001180165 0.006204441 0.009105177 12 6 -0.000964466 0.001512954 -0.012047012 13 7 0.012605030 -0.003026774 0.001985478 14 6 0.004237293 -0.000810758 -0.000855387 15 1 -0.000922895 0.000196966 -0.002003836 16 1 -0.001507157 0.000279304 -0.001611484 17 1 -0.001437927 0.000270011 -0.001644527 18 6 -0.009537402 0.001559491 0.004280329 19 1 0.000933965 -0.000260363 -0.003691439 20 1 0.001035510 -0.000370150 -0.001850649 21 1 0.000980196 0.000015437 -0.001861986 22 8 -0.003392820 0.001306267 0.019683954 23 1 0.004639256 -0.002708890 -0.000227434 24 1 0.004134721 -0.003513314 -0.003654407 25 1 -0.002119582 -0.001132645 0.002836123 26 6 -0.006304477 0.003270758 0.004685952 27 6 -0.005469331 0.002407191 -0.003093877 28 6 -0.000092753 0.000018097 0.003141422 29 6 0.002601812 -0.003342107 -0.001012180 30 6 -0.000752837 0.001793809 -0.003369899 31 6 -0.000782299 0.003966885 0.001908697 32 1 -0.002784684 0.004055232 -0.002526323 33 1 -0.000405016 0.000607826 -0.000522434 34 1 0.000013752 -0.000214204 -0.000037497 35 1 -0.000233214 0.000421069 0.000932176 36 1 -0.002321557 0.002104921 0.005096938 37 1 -0.001992870 0.000123444 -0.004515099 ------------------------------------------------------------------- Cartesian Forces: Max 0.019683954 RMS 0.004205495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022541143 RMS 0.004058831 Search for a local minimum. Step number 3 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.97D-02 DEPred=-3.15D-02 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 5.0454D-01 1.4227D+00 Trust test= 6.27D-01 RLast= 4.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00236 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00242 Eigenvalues --- 0.00264 0.01130 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01768 0.01789 Eigenvalues --- 0.03386 0.03642 0.03827 0.04750 0.04885 Eigenvalues --- 0.05239 0.05265 0.05317 0.05395 0.05573 Eigenvalues --- 0.05601 0.05685 0.07112 0.07146 0.07163 Eigenvalues --- 0.07443 0.09774 0.13095 0.15647 0.15994 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16206 Eigenvalues --- 0.16709 0.17579 0.19130 0.21755 0.21986 Eigenvalues --- 0.22077 0.22278 0.22678 0.24006 0.24998 Eigenvalues --- 0.25000 0.25723 0.27505 0.28313 0.28519 Eigenvalues --- 0.28519 0.28519 0.28568 0.30287 0.30366 Eigenvalues --- 0.33935 0.34431 0.34712 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 0.36878 0.38084 0.39979 0.41551 Eigenvalues --- 0.41788 0.41790 0.43508 0.74359 0.79120 RFO step: Lambda=-1.49151282D-02 EMin= 2.29996803D-03 Quartic linear search produced a step of -0.06029. Iteration 1 RMS(Cart)= 0.13429286 RMS(Int)= 0.00572647 Iteration 2 RMS(Cart)= 0.01230197 RMS(Int)= 0.00022477 Iteration 3 RMS(Cart)= 0.00010343 RMS(Int)= 0.00022031 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00022031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93539 -0.00532 -0.00110 -0.01487 -0.01597 2.91942 R2 3.02821 -0.01646 -0.00229 -0.06124 -0.06353 2.96468 R3 2.97115 -0.02254 -0.00085 -0.07515 -0.07600 2.89515 R4 2.07610 0.00091 -0.00059 0.00200 0.00140 2.07750 R5 2.06591 0.00157 -0.00021 0.00364 0.00343 2.06935 R6 2.06973 -0.00015 -0.00037 -0.00048 -0.00085 2.06888 R7 2.05202 0.00472 0.00036 0.01119 0.01155 2.06357 R8 2.93916 -0.00870 -0.00093 -0.02671 -0.02764 2.91153 R9 2.93361 -0.00659 -0.00058 -0.02128 -0.02186 2.91175 R10 2.06955 0.00078 -0.00035 0.00176 0.00141 2.07096 R11 2.05184 0.00361 0.00014 0.00988 0.01002 2.06187 R12 2.07041 0.00096 -0.00044 0.00253 0.00209 2.07250 R13 2.05815 0.00294 0.00015 0.00665 0.00680 2.06495 R14 2.90386 -0.00193 0.00050 -0.00727 -0.00676 2.89710 R15 2.07557 0.00059 -0.00057 0.00121 0.00064 2.07621 R16 2.05310 0.00579 -0.00069 0.02013 0.01943 2.07253 R17 2.61439 0.00638 0.00992 0.01700 0.02692 2.64131 R18 2.30633 0.01443 0.00354 0.02199 0.02552 2.33185 R19 2.74814 0.00184 0.00471 0.00514 0.00985 2.75798 R20 2.76178 -0.00292 0.00422 -0.00831 -0.00409 2.75769 R21 2.05817 -0.00099 0.00008 -0.00251 -0.00243 2.05574 R22 2.07205 0.00114 -0.00047 0.00276 0.00229 2.07434 R23 2.07199 0.00113 -0.00047 0.00274 0.00227 2.07426 R24 2.05406 -0.00094 0.00025 -0.00245 -0.00220 2.05186 R25 2.07262 0.00116 -0.00049 0.00282 0.00233 2.07495 R26 2.07277 0.00119 -0.00050 0.00290 0.00240 2.07517 R27 2.66570 -0.00615 0.00093 -0.01266 -0.01168 2.65403 R28 2.66093 -0.00294 0.00163 -0.00922 -0.00753 2.65339 R29 2.63703 0.00077 0.00195 0.00289 0.00483 2.64186 R30 2.03581 0.00565 0.00095 0.01368 0.01464 2.05044 R31 2.62237 0.00654 0.00224 0.01735 0.01953 2.64190 R32 2.05368 0.00031 0.00021 0.00091 0.00112 2.05480 R33 2.62383 0.00656 0.00224 0.01716 0.01935 2.64318 R34 2.05333 0.00018 0.00023 0.00057 0.00080 2.05413 R35 2.63422 0.00065 0.00220 0.00200 0.00421 2.63843 R36 2.05383 0.00033 0.00021 0.00092 0.00113 2.05496 R37 2.04005 0.00520 -0.00007 0.01791 0.01785 2.05790 A1 1.86339 0.00997 -0.00170 0.06440 0.06337 1.92676 A2 1.96396 -0.00109 -0.00506 0.01699 0.01280 1.97676 A3 1.83533 -0.00174 0.00422 -0.02380 -0.01945 1.81587 A4 2.05746 -0.00852 -0.00029 -0.05239 -0.05336 2.00409 A5 1.88012 -0.00149 0.00175 -0.01517 -0.01367 1.86645 A6 1.84977 0.00313 0.00170 0.00829 0.00916 1.85893 A7 1.93621 0.00031 -0.00106 0.00292 0.00188 1.93809 A8 1.91237 0.00010 0.00000 0.00011 0.00011 1.91247 A9 1.96117 0.00071 -0.00219 0.00655 0.00437 1.96554 A10 1.87976 -0.00011 0.00136 -0.00249 -0.00113 1.87862 A11 1.88658 -0.00061 0.00097 -0.00381 -0.00282 1.88376 A12 1.88525 -0.00046 0.00106 -0.00384 -0.00278 1.88247 A13 1.95416 0.00234 -0.00353 0.03230 0.02905 1.98321 A14 1.99060 -0.00618 0.00098 -0.03293 -0.03278 1.95782 A15 1.83124 0.00097 0.00210 -0.01455 -0.01246 1.81878 A16 1.90695 0.00383 -0.00053 0.03603 0.03573 1.94268 A17 1.92142 -0.00257 0.00018 -0.02689 -0.02658 1.89485 A18 1.85496 0.00135 0.00104 0.00079 0.00171 1.85667 A19 1.92343 -0.00169 -0.00031 -0.00854 -0.00884 1.91459 A20 1.91840 0.00091 -0.00018 0.00432 0.00415 1.92255 A21 1.95671 -0.00018 -0.00216 0.00213 -0.00002 1.95670 A22 1.90037 0.00038 0.00035 0.00215 0.00251 1.90288 A23 1.87651 0.00108 0.00143 0.00400 0.00544 1.88194 A24 1.88696 -0.00047 0.00094 -0.00398 -0.00303 1.88393 A25 2.02447 -0.01140 -0.00366 -0.04183 -0.04525 1.97923 A26 1.90689 0.00190 0.00009 0.00337 0.00364 1.91053 A27 1.89754 0.00334 0.00049 0.01484 0.01568 1.91322 A28 1.83985 0.00518 0.00229 0.02251 0.02465 1.86450 A29 1.89066 0.00460 0.00001 0.02713 0.02727 1.91793 A30 1.90113 -0.00347 0.00095 -0.02674 -0.02602 1.87511 A31 2.03823 0.00122 0.00197 0.00449 0.00646 2.04469 A32 2.17422 -0.01660 -0.00229 -0.05914 -0.06142 2.11280 A33 2.07037 0.01539 0.00034 0.05464 0.05498 2.12534 A34 2.06322 0.00408 0.00120 0.01330 0.01450 2.07772 A35 2.16505 0.00962 -0.00299 0.03457 0.03158 2.19663 A36 2.05491 -0.01370 0.00178 -0.04786 -0.04608 2.00883 A37 1.87392 0.00254 0.00139 0.01320 0.01451 1.88842 A38 1.92041 0.00158 -0.00045 0.00784 0.00735 1.92776 A39 1.92059 0.00150 -0.00045 0.00747 0.00698 1.92757 A40 1.92032 -0.00159 -0.00033 -0.00646 -0.00687 1.91345 A41 1.92058 -0.00152 -0.00034 -0.00594 -0.00636 1.91422 A42 1.90788 -0.00241 0.00018 -0.01556 -0.01539 1.89249 A43 1.91601 0.00498 -0.00037 0.02841 0.02789 1.94390 A44 1.92213 0.00117 -0.00048 0.00539 0.00483 1.92696 A45 1.92207 0.00102 -0.00048 0.00470 0.00414 1.92621 A46 1.90224 -0.00262 0.00041 -0.01191 -0.01164 1.89060 A47 1.90215 -0.00250 0.00040 -0.01106 -0.01080 1.89134 A48 1.89893 -0.00220 0.00055 -0.01628 -0.01573 1.88320 A49 2.13684 -0.00224 -0.00456 0.00969 0.00496 2.14180 A50 2.12899 -0.00669 0.00247 -0.04255 -0.04022 2.08877 A51 2.01648 0.00893 0.00212 0.03181 0.03395 2.05043 A52 2.13310 -0.00322 -0.00086 -0.01579 -0.01659 2.11651 A53 2.10229 -0.00038 -0.00086 -0.00024 -0.00114 2.10116 A54 2.04774 0.00360 0.00173 0.01601 0.01771 2.06544 A55 2.10436 -0.00099 -0.00040 -0.00215 -0.00260 2.10176 A56 2.08740 -0.00053 0.00033 -0.00441 -0.00405 2.08335 A57 2.09142 0.00152 0.00007 0.00655 0.00665 2.09807 A58 2.07247 0.00021 0.00068 0.00414 0.00472 2.07720 A59 2.10591 -0.00013 -0.00038 -0.00217 -0.00250 2.10341 A60 2.10472 -0.00008 -0.00030 -0.00204 -0.00229 2.10242 A61 2.10306 -0.00171 -0.00014 -0.00529 -0.00545 2.09760 A62 2.09247 0.00171 -0.00009 0.00734 0.00725 2.09973 A63 2.08761 0.00000 0.00023 -0.00210 -0.00186 2.08575 A64 2.13648 -0.00321 -0.00140 -0.01304 -0.01439 2.12209 A65 2.09480 -0.00028 0.00052 -0.00531 -0.00488 2.08992 A66 2.05125 0.00349 0.00089 0.01770 0.01850 2.06975 D1 -3.01691 -0.00189 -0.00410 0.00986 0.00618 -3.01073 D2 -0.94370 -0.00177 -0.00307 0.00865 0.00600 -0.93770 D3 1.15213 -0.00182 -0.00315 0.00813 0.00541 1.15754 D4 0.98299 0.00213 0.00078 0.01414 0.01451 0.99750 D5 3.05620 0.00225 0.00180 0.01293 0.01433 3.07053 D6 -1.13115 0.00220 0.00173 0.01241 0.01374 -1.11741 D7 -1.02258 -0.00004 -0.00095 0.00982 0.00884 -1.01374 D8 1.05063 0.00007 0.00008 0.00861 0.00867 1.05930 D9 -3.13672 0.00002 0.00000 0.00809 0.00807 -3.12865 D10 -1.14070 0.00105 0.00515 -0.03690 -0.03158 -1.17228 D11 2.96578 -0.00113 0.00792 -0.08598 -0.07748 2.88830 D12 0.94308 -0.00020 0.00470 -0.06094 -0.05608 0.88701 D13 1.08876 0.00180 -0.00319 0.00324 -0.00065 1.08811 D14 -1.08795 -0.00038 -0.00042 -0.04584 -0.04655 -1.13450 D15 -3.11065 0.00055 -0.00363 -0.02080 -0.02515 -3.13580 D16 -3.10447 -0.00097 0.00031 -0.03300 -0.03256 -3.13703 D17 1.00201 -0.00315 0.00308 -0.08208 -0.07846 0.92355 D18 -1.02069 -0.00222 -0.00014 -0.05704 -0.05706 -1.07774 D19 0.15812 0.00407 -0.00636 0.21860 0.21219 0.37031 D20 -2.93677 0.00368 -0.00737 0.24609 0.23823 -2.69854 D21 -2.02251 -0.00171 0.00046 0.15645 0.15735 -1.86516 D22 1.16580 -0.00210 -0.00055 0.18394 0.18338 1.34918 D23 2.15492 0.00328 -0.00303 0.20358 0.20081 2.35573 D24 -0.93996 0.00289 -0.00405 0.23107 0.22685 -0.71311 D25 3.08254 0.00155 0.00036 -0.00495 -0.00498 3.07756 D26 -1.10608 0.00153 0.00048 -0.00493 -0.00484 -1.11092 D27 0.99313 0.00145 0.00015 -0.00561 -0.00585 0.98727 D28 -0.97824 -0.00184 -0.00126 0.00386 0.00307 -0.97517 D29 1.11632 -0.00185 -0.00113 0.00388 0.00321 1.11953 D30 -3.06766 -0.00194 -0.00146 0.00320 0.00220 -3.06546 D31 1.05263 0.00055 -0.00021 0.01040 0.01011 1.06274 D32 -3.13600 0.00054 -0.00009 0.01042 0.01026 -3.12575 D33 -1.03679 0.00045 -0.00042 0.00974 0.00924 -1.02755 D34 -2.98140 0.00198 -0.00652 0.13866 0.13193 -2.84947 D35 -0.90583 0.00250 -0.00592 0.14244 0.13641 -0.76942 D36 1.16695 0.00136 -0.00442 0.12080 0.11623 1.28317 D37 1.10012 0.00046 -0.00216 0.09150 0.08950 1.18962 D38 -3.10750 0.00097 -0.00157 0.09529 0.09399 -3.01351 D39 -1.03472 -0.00016 -0.00007 0.07364 0.07380 -0.96092 D40 -0.97259 0.00073 -0.00267 0.10394 0.10114 -0.87144 D41 1.10297 0.00125 -0.00208 0.10772 0.10563 1.20861 D42 -3.10743 0.00011 -0.00058 0.08608 0.08545 -3.02199 D43 -3.13599 0.00050 -0.00021 0.03634 0.03613 -3.09985 D44 0.03512 -0.00002 -0.00149 0.03597 0.03449 0.06961 D45 1.03532 0.00130 0.00032 0.04123 0.04175 1.07708 D46 -2.07676 0.00078 -0.00096 0.04086 0.04011 -2.03665 D47 -0.99752 0.00051 -0.00201 0.04785 0.04561 -0.95190 D48 2.17359 -0.00001 -0.00329 0.04748 0.04397 2.21756 D49 -3.12767 0.00011 -0.00060 0.00460 0.00395 -3.12372 D50 0.01417 0.00017 -0.00062 0.00753 0.00694 0.02112 D51 -0.01376 0.00005 0.00058 0.00299 0.00354 -0.01021 D52 3.12809 0.00010 0.00057 0.00592 0.00654 3.13462 D53 0.00032 0.00003 -0.00001 0.00117 0.00114 0.00145 D54 2.09003 0.00052 0.00017 0.00573 0.00591 2.09594 D55 -2.08982 -0.00050 -0.00018 -0.00381 -0.00405 -2.09387 D56 -3.14151 -0.00002 0.00000 -0.00156 -0.00153 3.14014 D57 -1.05180 0.00047 0.00018 0.00300 0.00324 -1.04856 D58 1.05154 -0.00055 -0.00016 -0.00655 -0.00672 1.04482 D59 -0.00039 0.00000 0.00001 -0.00133 -0.00132 -0.00172 D60 2.09414 0.00063 -0.00002 0.00525 0.00530 2.09944 D61 -2.09478 -0.00070 0.00005 -0.00853 -0.00853 -2.10330 D62 3.14145 0.00005 -0.00001 0.00158 0.00156 -3.14018 D63 -1.04720 0.00069 -0.00004 0.00816 0.00818 -1.03902 D64 1.04707 -0.00064 0.00004 -0.00562 -0.00564 1.04142 D65 -3.12765 0.00032 -0.00043 0.01703 0.01701 -3.11063 D66 0.02580 0.00010 -0.00070 0.01868 0.01834 0.04414 D67 -0.02996 0.00031 0.00055 -0.01064 -0.01032 -0.04028 D68 3.12349 0.00010 0.00027 -0.00899 -0.00900 3.11449 D69 3.12413 -0.00011 0.00037 -0.01508 -0.01457 3.10956 D70 0.02232 -0.00019 -0.00057 0.00447 0.00388 0.02620 D71 0.02623 -0.00022 -0.00047 0.01103 0.01073 0.03695 D72 -3.07558 -0.00031 -0.00141 0.03058 0.02918 -3.04641 D73 0.01313 -0.00028 -0.00025 0.00253 0.00231 0.01544 D74 -3.13154 -0.00023 -0.00019 0.00112 0.00092 -3.13062 D75 -3.13997 -0.00010 0.00001 0.00083 0.00089 -3.13908 D76 -0.00146 -0.00005 0.00007 -0.00058 -0.00049 -0.00195 D77 0.00924 -0.00006 -0.00019 0.00512 0.00489 0.01413 D78 3.13680 0.00011 0.00009 -0.00014 -0.00008 3.13673 D79 -3.12927 -0.00010 -0.00025 0.00655 0.00631 -3.12296 D80 -0.00171 0.00007 0.00003 0.00130 0.00134 -0.00037 D81 -0.01294 0.00015 0.00027 -0.00480 -0.00455 -0.01750 D82 3.11852 0.00018 0.00049 -0.01028 -0.00978 3.10873 D83 -3.14052 -0.00002 -0.00001 0.00045 0.00042 -3.14010 D84 -0.00906 0.00001 0.00021 -0.00503 -0.00481 -0.01387 D85 -0.00553 0.00011 0.00009 -0.00325 -0.00305 -0.00859 D86 3.09722 0.00011 0.00100 -0.02282 -0.02179 3.07542 D87 -3.13702 0.00007 -0.00013 0.00215 0.00208 -3.13494 D88 -0.03427 0.00007 0.00079 -0.01741 -0.01666 -0.05093 Item Value Threshold Converged? Maximum Force 0.022541 0.000450 NO RMS Force 0.004059 0.000300 NO Maximum Displacement 0.558254 0.001800 NO RMS Displacement 0.140123 0.001200 NO Predicted change in Energy=-1.109651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061394 -0.182534 -0.110031 2 6 0 0.005144 0.139123 1.399540 3 1 0 1.036553 0.325280 1.716836 4 1 0 -0.574430 1.044325 1.607626 5 1 0 -0.396975 -0.665627 2.018514 6 6 0 -1.553852 -0.258486 -0.587590 7 6 0 -2.332218 -1.448539 0.005467 8 1 0 -3.374114 -1.403040 -0.315263 9 1 0 -1.894084 -2.394312 -0.335637 10 1 0 -2.318109 -1.445746 1.098099 11 6 0 -1.675863 -0.219016 -2.123077 12 6 0 -3.089259 0.116332 -2.613160 13 7 0 -3.300624 0.122393 -3.994792 14 6 0 -4.625120 0.458353 -4.507500 15 1 0 -5.275128 0.664993 -3.660030 16 1 0 -4.572470 1.342372 -5.156089 17 1 0 -5.033318 -0.376670 -5.091411 18 6 0 -2.302452 -0.186180 -5.013620 19 1 0 -1.342780 -0.428126 -4.567022 20 1 0 -2.626505 -1.042119 -5.620247 21 1 0 -2.164936 0.671165 -5.685887 22 8 0 -3.989061 0.397539 -1.816953 23 1 0 -1.008081 0.556062 -2.523607 24 1 0 -1.353479 -1.179553 -2.542918 25 1 0 -2.002170 0.670705 -0.217967 26 6 0 0.804395 -1.380857 -0.512023 27 6 0 1.222253 -2.357588 0.406604 28 6 0 2.042613 -3.419307 0.013925 29 6 0 2.483023 -3.521885 -1.308955 30 6 0 2.104695 -2.537863 -2.228169 31 6 0 1.281856 -1.483078 -1.828504 32 1 0 1.054303 -0.698134 -2.548217 33 1 0 2.460237 -2.580356 -3.254963 34 1 0 3.124600 -4.344280 -1.614915 35 1 0 2.339291 -4.163954 0.748652 36 1 0 0.902130 -2.309725 1.442246 37 1 0 0.384208 0.700069 -0.590716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544893 0.000000 3 H 2.191074 1.095050 0.000000 4 H 2.172264 1.094805 1.767546 0.000000 5 H 2.208324 1.091994 1.768590 1.767556 0.000000 6 C 1.568841 2.556804 3.515872 2.734145 2.880261 7 C 2.602451 3.150774 4.174188 3.445446 2.900082 8 H 3.536364 4.091235 5.154659 4.186326 3.854043 9 H 2.881252 3.610568 4.494159 4.164370 3.282029 10 H 2.854477 2.828459 3.843582 3.082285 2.268591 11 C 2.580735 3.919550 4.732693 4.089905 4.357498 12 C 3.939916 5.067308 5.984551 5.000056 5.414079 13 N 5.067244 6.326706 7.174606 6.298347 6.723987 14 C 6.369935 7.512282 8.415142 7.358411 7.856806 15 H 6.364261 7.331922 8.298399 7.070265 7.603473 16 H 6.938144 8.085705 8.929317 7.862632 8.540594 17 H 7.040729 8.233140 9.148131 8.171780 8.492950 18 C 5.391432 6.823448 7.530577 6.952776 7.301481 19 H 4.644033 6.143170 6.761340 6.394118 6.657345 20 H 6.138498 7.589355 8.313877 7.797845 7.966380 21 H 6.020288 7.429374 8.072762 7.474241 8.016888 22 O 4.321647 5.134811 6.144077 4.879116 5.361363 23 H 2.695754 4.073272 4.713295 4.182527 4.743083 24 H 2.929586 4.373527 5.110996 4.772794 4.688889 25 H 2.122799 2.632151 3.618925 2.347514 3.060111 26 C 1.532047 2.569671 2.816490 3.503651 2.891100 27 C 2.577891 2.949719 2.991484 4.030327 2.843042 28 C 3.862501 4.328236 4.234855 5.414130 4.189597 29 C 4.366091 5.184478 5.103761 6.221313 5.246394 30 C 3.837451 4.973392 4.990148 5.892631 5.272374 31 C 2.539466 3.831683 3.987451 4.651940 4.276242 32 H 2.730454 4.169715 4.386157 4.791656 4.791900 33 H 4.690285 5.923465 5.931980 6.781761 6.295983 34 H 5.453015 6.238497 6.104531 7.287294 6.255860 35 H 4.727826 4.938458 4.773650 6.029409 4.619306 36 H 2.804084 2.608306 2.652682 3.668409 2.173204 37 H 1.099367 2.102253 2.427100 2.422850 3.046876 6 7 8 9 10 6 C 0.000000 7 C 1.540714 0.000000 8 H 2.167377 1.091093 0.000000 9 H 2.177382 1.096722 1.781439 0.000000 10 H 2.198913 1.092726 1.764812 1.770642 0.000000 11 C 1.540832 2.544255 2.748484 2.823911 3.506182 12 C 2.569221 3.143110 2.769470 3.594285 4.099780 13 N 3.847767 4.405419 3.983878 4.658495 5.418665 14 C 5.031128 5.409299 4.754435 5.744623 6.353789 15 H 4.913309 5.153990 4.367847 5.642907 5.986566 16 H 5.704909 6.280890 5.692710 6.661329 7.209064 17 H 5.692544 5.867113 5.159262 6.045085 6.842902 18 C 4.489474 5.175488 4.970289 5.189040 6.240181 19 H 3.988635 4.788308 4.811884 4.698344 5.837843 20 H 5.205027 5.648048 5.369547 5.503813 6.737521 21 H 5.218267 6.075578 5.882860 6.172170 7.108251 22 O 2.805699 3.078043 2.423906 3.791788 3.832402 23 H 2.170142 3.488264 3.783250 3.778481 4.340525 24 H 2.170674 2.743092 3.015852 2.576816 3.776026 25 H 1.095903 2.156398 2.488397 3.069178 2.512212 26 C 2.612806 3.179736 4.183198 2.887904 3.513791 27 C 3.619587 3.690738 4.749615 3.203721 3.720723 28 C 4.825678 4.798244 5.789182 4.082940 4.907777 29 C 5.240850 5.404907 6.307376 4.623617 5.758049 30 C 4.612160 5.085465 5.913068 4.426343 5.640742 31 C 3.328773 4.052922 4.896362 3.625685 4.639627 32 H 3.292389 4.307313 5.009377 4.057773 5.022719 33 H 5.349661 5.905848 6.638340 5.245683 6.562703 34 H 6.295794 6.386534 7.250743 5.534087 6.736841 35 H 5.674045 5.454246 6.434093 4.714741 5.403901 36 H 3.789415 3.642387 4.711388 3.314640 3.351840 37 H 2.162155 3.514388 4.315545 3.851087 3.841761 11 12 13 14 15 11 C 0.000000 12 C 1.533078 0.000000 13 N 2.501945 1.397720 0.000000 14 C 3.852586 2.462595 1.459462 0.000000 15 H 4.012283 2.484953 2.074885 1.087849 0.000000 16 H 4.475201 3.188978 2.110581 1.097693 1.786271 17 H 4.484236 3.188126 2.110418 1.097653 1.786724 18 C 2.957860 2.544168 1.459306 2.463000 3.375427 19 H 2.475387 2.676603 2.112740 3.400463 4.181018 20 H 3.716372 3.255568 2.110125 2.735706 3.711049 21 H 3.704758 3.256358 2.109678 2.736127 3.711796 22 O 2.413449 1.233963 2.300573 2.765377 2.263279 23 H 1.098682 2.129010 2.758298 4.126542 4.417128 24 H 1.096737 2.167299 2.755790 4.152825 4.475447 25 H 2.127797 2.688129 4.031258 5.032401 4.749746 26 C 3.177585 4.670856 5.589331 6.987572 7.145352 27 C 4.401346 5.816218 6.780782 8.140621 8.239507 28 C 5.351234 6.763019 7.560664 8.940816 9.150344 29 C 5.372902 6.781438 7.344730 8.752068 9.123947 30 C 4.436295 5.845522 6.278167 7.711230 8.171309 31 C 3.229973 4.720216 5.316903 6.770416 7.138819 32 H 2.804302 4.223350 4.661677 6.118178 6.569319 33 H 4.895346 6.203301 6.406225 7.810562 8.398348 34 H 6.349841 7.713987 8.179150 9.565066 9.991534 35 H 6.319084 7.687118 8.525355 9.874000 10.036662 36 H 4.871205 6.185730 7.289700 8.579757 8.546385 37 H 2.727038 4.061527 5.049697 6.363411 6.438168 16 17 18 19 20 16 H 0.000000 17 H 1.780919 0.000000 18 C 2.740392 2.738607 0.000000 19 H 3.729955 3.727962 1.085798 0.000000 20 H 3.112559 2.552497 1.098015 1.770372 0.000000 21 H 2.554883 3.111106 1.098132 1.770944 1.775584 22 O 3.518935 3.523059 3.661155 3.904793 4.288848 23 H 4.500346 4.864786 2.902841 2.292640 3.842220 24 H 4.852903 4.547598 2.826961 2.159109 3.333082 25 H 5.607372 5.833979 4.880851 4.533928 5.701595 26 C 7.608811 7.487194 5.598583 4.686265 6.162773 27 C 8.843758 8.560629 6.820365 5.919389 7.270923 28 C 9.652044 9.240719 7.389784 6.433749 7.693866 29 C 9.393690 8.983025 6.910300 5.901111 7.130480 30 C 8.259144 7.988750 5.719448 4.669722 6.010631 31 C 7.302679 7.193895 4.967310 3.937146 5.463244 32 H 6.528800 6.605324 4.196202 3.145550 4.806666 33 H 8.274119 8.023848 5.613213 4.562513 5.816844 34 H 10.204058 9.714915 7.635043 6.633904 7.747397 35 H 10.628172 10.139291 8.400729 7.467961 8.658398 36 H 9.319178 9.036311 7.513787 6.685158 7.996055 37 H 6.769331 7.124971 5.250301 4.479545 6.115210 21 22 23 24 25 21 H 0.000000 22 O 4.286135 0.000000 23 H 3.369210 3.067691 0.000000 24 H 3.736559 3.156032 1.769755 0.000000 25 H 5.470342 2.564978 2.513430 3.041324 0.000000 26 C 6.308454 5.276624 3.329144 2.970098 3.488865 27 C 7.600318 6.300216 4.695730 4.089235 4.467387 28 C 8.180665 7.368957 5.616882 4.804933 5.756930 29 C 7.638241 7.583391 5.503894 4.661323 6.235785 30 C 6.362658 6.776396 4.398753 3.728677 5.585888 31 C 5.603619 5.596376 3.144053 2.747272 4.244694 32 H 4.699303 5.212559 2.413927 2.455445 4.079928 33 H 6.154186 7.247702 4.732994 4.124765 6.301255 34 H 8.349054 8.551599 6.474421 5.561463 7.306525 35 H 9.223326 8.212039 6.647641 5.777338 6.569365 36 H 8.312815 6.471121 5.252584 4.716630 4.480427 37 H 5.697345 4.551996 2.386478 3.219259 2.415492 26 27 28 29 30 26 C 0.000000 27 C 1.404451 0.000000 28 C 2.442352 1.398011 0.000000 29 C 2.834942 2.426576 1.398032 0.000000 30 C 2.444299 2.784462 2.409934 1.398709 0.000000 31 C 1.404116 2.400839 2.778899 2.422699 1.396197 32 H 2.162095 3.393076 3.866020 3.398615 2.142511 33 H 3.421160 3.871602 3.400570 2.161930 1.087438 34 H 3.921938 3.413562 2.163189 1.086998 2.163199 35 H 3.419186 2.151216 1.087355 2.160245 3.400099 36 H 2.165991 1.085047 2.138218 3.396714 3.869129 37 H 2.124383 3.323587 4.481646 4.769255 4.015660 31 32 33 34 35 31 C 0.000000 32 H 1.088993 0.000000 33 H 2.151136 2.453345 0.000000 34 H 3.409957 4.295529 2.498513 0.000000 35 H 3.866135 4.953025 4.307127 2.497134 0.000000 36 H 3.394900 4.306296 4.956281 4.292438 2.446359 37 H 2.665337 2.497160 4.708428 5.831311 5.410635 36 37 36 H 0.000000 37 H 3.668792 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135713 -1.205479 -0.879419 2 6 0 -1.818910 -2.586426 -0.993085 3 1 0 -2.707057 -2.534388 -1.631538 4 1 0 -1.125842 -3.302362 -1.446616 5 1 0 -2.124774 -2.984724 -0.023417 6 6 0 0.232825 -1.333150 -0.123069 7 6 0 0.084323 -1.715520 1.362037 8 1 0 1.071158 -1.850202 1.807573 9 1 0 -0.447959 -0.924770 1.904429 10 1 0 -0.471938 -2.646857 1.493317 11 6 0 1.110527 -0.078196 -0.293048 12 6 0 2.581650 -0.310222 0.070668 13 7 0 3.438987 0.791021 -0.005881 14 6 0 4.852630 0.611713 0.309541 15 1 0 5.012798 -0.432206 0.570299 16 1 0 5.475053 0.875519 -0.555286 17 1 0 5.141386 1.251883 1.153131 18 6 0 3.055081 2.149030 -0.377367 19 1 0 1.993823 2.214106 -0.597490 20 1 0 3.281840 2.847786 0.438694 21 1 0 3.613221 2.474547 -1.265294 22 8 0 2.990004 -1.430811 0.387199 23 1 0 1.089500 0.243778 -1.343283 24 1 0 0.701833 0.741489 0.310208 25 1 0 0.752396 -2.146323 -0.642493 26 6 0 -2.066451 -0.112163 -0.345047 27 6 0 -3.224796 -0.396934 0.396321 28 6 0 -4.072536 0.623125 0.838193 29 6 0 -3.792323 1.958374 0.533099 30 6 0 -2.661582 2.256002 -0.234515 31 6 0 -1.818069 1.231468 -0.668318 32 1 0 -0.980500 1.485317 -1.316348 33 1 0 -2.440491 3.284489 -0.509933 34 1 0 -4.452839 2.752353 0.872041 35 1 0 -4.955836 0.368314 1.418878 36 1 0 -3.475755 -1.421520 0.650423 37 1 0 -0.902911 -0.936623 -1.919672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8751678 0.2777934 0.2301606 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1098.1048459341 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.70D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004195 0.000084 0.004025 Ang= -0.67 deg. 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) = -676.127030326 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000787445 -0.000848393 0.004301799 2 6 0.000157038 -0.000450095 -0.003468971 3 1 0.000547411 -0.000935852 -0.000156384 4 1 -0.000749375 0.000020002 0.000573569 5 1 -0.000964144 -0.000271570 0.001551524 6 6 0.001169892 0.001881137 0.002440914 7 6 0.003716371 0.001241395 -0.003575721 8 1 -0.000233550 -0.000158387 0.000044401 9 1 -0.000661376 -0.001012651 0.000579225 10 1 0.000545158 0.000455466 0.001289844 11 6 -0.001607557 -0.000500001 0.000498712 12 6 -0.006898416 0.002195783 -0.004958434 13 7 0.001376584 -0.000673756 0.011152940 14 6 0.003644612 -0.000906420 0.001984712 15 1 -0.000802553 0.000252045 0.000634877 16 1 -0.000199988 0.000295660 -0.000301058 17 1 -0.000325236 -0.000182795 -0.000295574 18 6 -0.004354262 0.001427015 0.003893148 19 1 0.001587918 -0.000369201 0.000701305 20 1 -0.000117047 -0.000451483 -0.000335892 21 1 0.000100146 0.000390219 -0.000358794 22 8 0.004810721 -0.001140605 -0.010174599 23 1 0.001909171 -0.001389655 -0.000691091 24 1 0.000704881 0.000962823 -0.001005575 25 1 -0.003352735 -0.000717312 0.000202940 26 6 0.002380727 0.004054052 0.002976644 27 6 -0.002574186 -0.002893574 -0.002672973 28 6 -0.000002351 0.000317545 -0.002916929 29 6 -0.001556832 0.002214347 0.001256821 30 6 -0.000335636 -0.001112210 0.001819939 31 6 0.003924226 -0.000391769 -0.001467603 32 1 -0.001067629 -0.001295292 0.001220298 33 1 0.000181774 -0.000380974 0.000219443 34 1 -0.000140903 0.000178968 0.000132559 35 1 0.000237987 0.000023768 -0.000325592 36 1 -0.000250021 0.000887737 -0.000103895 37 1 -0.001588265 -0.000715967 -0.004666528 ------------------------------------------------------------------- Cartesian Forces: Max 0.011152940 RMS 0.002360869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016974618 RMS 0.001812282 Search for a local minimum. Step number 4 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.12D-03 DEPred=-1.11D-02 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 6.62D-01 DXNew= 8.4853D-01 1.9856D+00 Trust test= 7.32D-01 RLast= 6.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00236 Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00241 Eigenvalues --- 0.00449 0.01207 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01771 0.01825 Eigenvalues --- 0.03308 0.03805 0.04054 0.04694 0.05049 Eigenvalues --- 0.05204 0.05250 0.05353 0.05404 0.05594 Eigenvalues --- 0.05613 0.06038 0.06911 0.07048 0.07085 Eigenvalues --- 0.07296 0.09411 0.12872 0.14308 0.15988 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16063 0.16185 Eigenvalues --- 0.17359 0.17548 0.18633 0.19621 0.21966 Eigenvalues --- 0.22000 0.22257 0.22662 0.23785 0.25000 Eigenvalues --- 0.25001 0.25460 0.27088 0.28311 0.28508 Eigenvalues --- 0.28519 0.28519 0.28521 0.30260 0.30356 Eigenvalues --- 0.34247 0.34465 0.34700 0.34789 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 0.37208 0.38144 0.40200 0.41659 Eigenvalues --- 0.41760 0.41789 0.44490 0.76149 0.77990 RFO step: Lambda=-4.52755658D-03 EMin= 2.29986184D-03 Quartic linear search produced a step of 0.04476. Iteration 1 RMS(Cart)= 0.12809824 RMS(Int)= 0.00563487 Iteration 2 RMS(Cart)= 0.01294327 RMS(Int)= 0.00015649 Iteration 3 RMS(Cart)= 0.00011839 RMS(Int)= 0.00014757 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91942 -0.00184 -0.00071 -0.00678 -0.00750 2.91193 R2 2.96468 -0.00160 -0.00284 -0.01675 -0.01959 2.94508 R3 2.89515 -0.00087 -0.00340 -0.01290 -0.01630 2.87885 R4 2.07750 0.00082 0.00006 0.00232 0.00239 2.07989 R5 2.06935 0.00030 0.00015 0.00101 0.00116 2.07051 R6 2.06888 0.00053 -0.00004 0.00139 0.00136 2.07024 R7 2.06357 0.00144 0.00052 0.00452 0.00504 2.06861 R8 2.91153 -0.00273 -0.00124 -0.01161 -0.01285 2.89868 R9 2.91175 -0.00067 -0.00098 -0.00475 -0.00573 2.90602 R10 2.07096 0.00083 0.00006 0.00237 0.00243 2.07339 R11 2.06187 0.00021 0.00045 0.00175 0.00220 2.06407 R12 2.07250 0.00043 0.00009 0.00149 0.00158 2.07408 R13 2.06495 0.00129 0.00030 0.00372 0.00402 2.06898 R14 2.89710 0.00060 -0.00030 0.00067 0.00037 2.89746 R15 2.07621 0.00043 0.00003 0.00122 0.00125 2.07745 R16 2.07253 -0.00025 0.00087 0.00366 0.00453 2.07706 R17 2.64131 -0.01697 0.00120 -0.05228 -0.05108 2.59023 R18 2.33185 -0.01034 0.00114 -0.01169 -0.01055 2.32131 R19 2.75798 -0.00295 0.00044 -0.00878 -0.00834 2.74964 R20 2.75769 -0.00480 -0.00018 -0.01564 -0.01582 2.74187 R21 2.05574 0.00101 -0.00011 0.00255 0.00244 2.05818 R22 2.07434 0.00041 0.00010 0.00135 0.00145 2.07579 R23 2.07426 0.00042 0.00010 0.00137 0.00147 2.07573 R24 2.05186 0.00178 -0.00010 0.00462 0.00452 2.05639 R25 2.07495 0.00057 0.00010 0.00179 0.00190 2.07684 R26 2.07517 0.00054 0.00011 0.00173 0.00184 2.07701 R27 2.65403 -0.00186 -0.00052 -0.00498 -0.00543 2.64860 R28 2.65339 0.00077 -0.00034 -0.00026 -0.00049 2.65291 R29 2.64186 -0.00088 0.00022 -0.00169 -0.00150 2.64035 R30 2.05044 0.00002 0.00066 0.00083 0.00148 2.05192 R31 2.64190 -0.00340 0.00087 -0.00577 -0.00500 2.63689 R32 2.05480 -0.00017 0.00005 -0.00035 -0.00030 2.05451 R33 2.64318 -0.00293 0.00087 -0.00480 -0.00401 2.63916 R34 2.05413 -0.00026 0.00004 -0.00063 -0.00059 2.05353 R35 2.63843 -0.00108 0.00019 -0.00254 -0.00233 2.63610 R36 2.05496 -0.00014 0.00005 -0.00028 -0.00023 2.05473 R37 2.05790 -0.00152 0.00080 -0.00040 0.00040 2.05829 A1 1.92676 -0.00114 0.00284 0.00315 0.00579 1.93255 A2 1.97676 -0.00035 0.00057 0.00151 0.00185 1.97861 A3 1.81587 0.00207 -0.00087 0.03621 0.03526 1.85113 A4 2.00409 0.00076 -0.00239 -0.03393 -0.03644 1.96766 A5 1.86645 -0.00072 -0.00061 -0.00559 -0.00649 1.85996 A6 1.85893 -0.00047 0.00041 0.00574 0.00569 1.86462 A7 1.93809 -0.00085 0.00008 -0.00411 -0.00402 1.93407 A8 1.91247 0.00047 0.00000 0.00347 0.00347 1.91595 A9 1.96554 0.00121 0.00020 0.00585 0.00605 1.97158 A10 1.87862 0.00052 -0.00005 0.00638 0.00633 1.88496 A11 1.88376 -0.00030 -0.00013 -0.00351 -0.00363 1.88013 A12 1.88247 -0.00108 -0.00012 -0.00819 -0.00832 1.87414 A13 1.98321 -0.00233 0.00130 -0.01438 -0.01334 1.96987 A14 1.95782 0.00069 -0.00147 -0.01923 -0.02093 1.93690 A15 1.81878 0.00167 -0.00056 0.03409 0.03369 1.85247 A16 1.94268 0.00088 0.00160 -0.00296 -0.00179 1.94089 A17 1.89485 -0.00022 -0.00119 -0.00560 -0.00668 1.88816 A18 1.85667 -0.00059 0.00008 0.01299 0.01323 1.86990 A19 1.91459 0.00019 -0.00040 0.00001 -0.00041 1.91418 A20 1.92255 0.00202 0.00019 0.01283 0.01302 1.93557 A21 1.95670 -0.00141 0.00000 -0.00897 -0.00896 1.94774 A22 1.90288 -0.00077 0.00011 -0.00131 -0.00123 1.90165 A23 1.88194 0.00033 0.00024 0.00021 0.00044 1.88238 A24 1.88393 -0.00041 -0.00014 -0.00296 -0.00307 1.88086 A25 1.97923 -0.00035 -0.00203 -0.00433 -0.00633 1.97289 A26 1.91053 0.00029 0.00016 0.00315 0.00333 1.91385 A27 1.91322 0.00041 0.00070 0.00223 0.00295 1.91617 A28 1.86450 0.00051 0.00110 0.01102 0.01212 1.87662 A29 1.91793 0.00027 0.00122 0.00660 0.00783 1.92576 A30 1.87511 -0.00118 -0.00116 -0.01954 -0.02072 1.85439 A31 2.04469 -0.00054 0.00029 -0.00078 -0.00057 2.04412 A32 2.11280 0.00558 -0.00275 0.01455 0.01172 2.12452 A33 2.12534 -0.00504 0.00246 -0.01320 -0.01082 2.11453 A34 2.07772 -0.00105 0.00065 -0.00297 -0.00233 2.07540 A35 2.19663 -0.00055 0.00141 0.00098 0.00238 2.19901 A36 2.00883 0.00160 -0.00206 0.00201 -0.00006 2.00878 A37 1.88842 0.00030 0.00065 0.00367 0.00430 1.89273 A38 1.92776 0.00020 0.00033 0.00167 0.00199 1.92975 A39 1.92757 0.00021 0.00031 0.00170 0.00201 1.92958 A40 1.91345 -0.00024 -0.00031 -0.00191 -0.00223 1.91122 A41 1.91422 -0.00022 -0.00028 -0.00168 -0.00197 1.91225 A42 1.89249 -0.00027 -0.00069 -0.00349 -0.00418 1.88831 A43 1.94390 0.00001 0.00125 0.00260 0.00384 1.94774 A44 1.92696 0.00009 0.00022 0.00090 0.00111 1.92808 A45 1.92621 0.00006 0.00019 0.00060 0.00078 1.92699 A46 1.89060 -0.00004 -0.00052 -0.00122 -0.00176 1.88885 A47 1.89134 -0.00006 -0.00048 -0.00139 -0.00188 1.88947 A48 1.88320 -0.00006 -0.00070 -0.00170 -0.00241 1.88079 A49 2.14180 -0.00055 0.00022 0.00906 0.00828 2.15008 A50 2.08877 0.00203 -0.00180 -0.00596 -0.00876 2.08001 A51 2.05043 -0.00141 0.00152 0.00171 0.00265 2.05308 A52 2.11651 0.00044 -0.00074 -0.00161 -0.00224 2.11427 A53 2.10116 -0.00113 -0.00005 -0.00472 -0.00485 2.09630 A54 2.06544 0.00069 0.00079 0.00646 0.00717 2.07261 A55 2.10176 0.00037 -0.00012 0.00081 0.00063 2.10239 A56 2.08335 0.00016 -0.00018 0.00108 0.00093 2.08428 A57 2.09807 -0.00053 0.00030 -0.00190 -0.00157 2.09650 A58 2.07720 0.00044 0.00021 0.00231 0.00236 2.07956 A59 2.10341 -0.00028 -0.00011 -0.00139 -0.00148 2.10194 A60 2.10242 -0.00015 -0.00010 -0.00065 -0.00073 2.10169 A61 2.09760 -0.00005 -0.00024 -0.00144 -0.00168 2.09593 A62 2.09973 -0.00044 0.00032 -0.00144 -0.00113 2.09860 A63 2.08575 0.00049 -0.00008 0.00298 0.00288 2.08863 A64 2.12209 0.00023 -0.00064 -0.00036 -0.00095 2.12114 A65 2.08992 -0.00092 -0.00022 -0.00711 -0.00759 2.08233 A66 2.06975 0.00072 0.00083 0.00915 0.00972 2.07946 D1 -3.01073 -0.00039 0.00028 -0.05793 -0.05778 -3.06851 D2 -0.93770 0.00003 0.00027 -0.05037 -0.05023 -0.98793 D3 1.15754 -0.00023 0.00024 -0.05454 -0.05441 1.10313 D4 0.99750 -0.00014 0.00065 -0.01507 -0.01432 0.98317 D5 3.07053 0.00028 0.00064 -0.00751 -0.00678 3.06375 D6 -1.11741 0.00002 0.00061 -0.01168 -0.01096 -1.12838 D7 -1.01374 -0.00064 0.00040 -0.04409 -0.04367 -1.05741 D8 1.05930 -0.00023 0.00039 -0.03653 -0.03612 1.02317 D9 -3.12865 -0.00049 0.00036 -0.04070 -0.04031 3.11423 D10 -1.17228 0.00062 -0.00141 -0.01245 -0.01382 -1.18610 D11 2.88830 0.00078 -0.00347 0.02037 0.01669 2.90500 D12 0.88701 0.00020 -0.00251 -0.00521 -0.00780 0.87921 D13 1.08811 -0.00025 -0.00003 -0.03678 -0.03674 1.05136 D14 -1.13450 -0.00009 -0.00208 -0.00396 -0.00622 -1.14072 D15 -3.13580 -0.00067 -0.00113 -0.02954 -0.03072 3.11667 D16 -3.13703 -0.00087 -0.00146 -0.05345 -0.05465 3.09150 D17 0.92355 -0.00072 -0.00351 -0.02063 -0.02414 0.89942 D18 -1.07774 -0.00129 -0.00255 -0.04621 -0.04863 -1.12637 D19 0.37031 0.00096 0.00950 0.18720 0.19674 0.56705 D20 -2.69854 -0.00008 0.01066 0.10704 0.11779 -2.58074 D21 -1.86516 0.00222 0.00704 0.21213 0.21906 -1.64610 D22 1.34918 0.00118 0.00821 0.13197 0.14011 1.48929 D23 2.35573 0.00299 0.00899 0.23498 0.24398 2.59971 D24 -0.71311 0.00195 0.01015 0.15483 0.16503 -0.54808 D25 3.07756 -0.00002 -0.00022 0.01215 0.01192 3.08948 D26 -1.11092 0.00041 -0.00022 0.01856 0.01835 -1.09257 D27 0.98727 0.00034 -0.00026 0.01765 0.01737 1.00464 D28 -0.97517 -0.00026 0.00014 -0.02876 -0.02861 -1.00378 D29 1.11953 0.00017 0.00014 -0.02235 -0.02217 1.09736 D30 -3.06546 0.00011 0.00010 -0.02325 -0.02315 -3.08861 D31 1.06274 -0.00060 0.00045 -0.01804 -0.01760 1.04514 D32 -3.12575 -0.00017 0.00046 -0.01163 -0.01116 -3.13691 D33 -1.02755 -0.00023 0.00041 -0.01254 -0.01215 -1.03970 D34 -2.84947 -0.00084 0.00591 0.01411 0.02004 -2.82943 D35 -0.76942 -0.00022 0.00611 0.02746 0.03359 -0.73583 D36 1.28317 -0.00125 0.00520 0.00692 0.01216 1.29533 D37 1.18962 0.00102 0.00401 0.05194 0.05593 1.24555 D38 -3.01351 0.00164 0.00421 0.06529 0.06949 -2.94403 D39 -0.96092 0.00061 0.00330 0.04476 0.04805 -0.91287 D40 -0.87144 0.00116 0.00453 0.05250 0.05701 -0.81444 D41 1.20861 0.00177 0.00473 0.06585 0.07057 1.27917 D42 -3.02199 0.00075 0.00382 0.04532 0.04913 -2.97286 D43 -3.09985 0.00035 0.00162 0.05515 0.05682 -3.04303 D44 0.06961 0.00042 0.00154 0.03265 0.03414 0.10374 D45 1.07708 -0.00014 0.00187 0.04632 0.04827 1.12534 D46 -2.03665 -0.00008 0.00180 0.02383 0.02558 -2.01107 D47 -0.95190 0.00083 0.00204 0.05992 0.06201 -0.88990 D48 2.21756 0.00090 0.00197 0.03743 0.03932 2.25688 D49 -3.12372 -0.00011 0.00018 -0.01798 -0.01771 -3.14144 D50 0.02112 -0.00016 0.00031 -0.02374 -0.02334 -0.00222 D51 -0.01021 0.00001 0.00016 0.00516 0.00522 -0.00499 D52 3.13462 -0.00004 0.00029 -0.00060 -0.00040 3.13422 D53 0.00145 -0.00001 0.00005 -0.00278 -0.00272 -0.00127 D54 2.09594 0.00001 0.00026 -0.00184 -0.00157 2.09436 D55 -2.09387 -0.00006 -0.00018 -0.00402 -0.00420 -2.09806 D56 3.14014 0.00003 -0.00007 0.00238 0.00231 -3.14074 D57 -1.04856 0.00005 0.00014 0.00331 0.00346 -1.04510 D58 1.04482 -0.00002 -0.00030 0.00114 0.00083 1.04565 D59 -0.00172 -0.00001 -0.00006 0.00068 0.00063 -0.00109 D60 2.09944 0.00000 0.00024 0.00146 0.00171 2.10115 D61 -2.10330 0.00002 -0.00038 0.00031 -0.00007 -2.10338 D62 -3.14018 -0.00005 0.00007 -0.00487 -0.00481 3.13820 D63 -1.03902 -0.00004 0.00037 -0.00409 -0.00372 -1.04274 D64 1.04142 -0.00002 -0.00025 -0.00525 -0.00551 1.03592 D65 -3.11063 -0.00069 0.00076 -0.04069 -0.04025 3.13230 D66 0.04414 -0.00085 0.00082 -0.05267 -0.05210 -0.00796 D67 -0.04028 0.00047 -0.00046 0.03750 0.03709 -0.00319 D68 3.11449 0.00031 -0.00040 0.02551 0.02525 3.13974 D69 3.10956 0.00064 -0.00065 0.04367 0.04265 -3.13097 D70 0.02620 0.00000 0.00017 0.00893 0.00894 0.03515 D71 0.03695 -0.00037 0.00048 -0.03267 -0.03219 0.00477 D72 -3.04641 -0.00101 0.00131 -0.06741 -0.06590 -3.11230 D73 0.01544 -0.00017 0.00010 -0.01577 -0.01574 -0.00031 D74 -3.13062 -0.00021 0.00004 -0.01548 -0.01546 3.13711 D75 -3.13908 -0.00003 0.00004 -0.00410 -0.00414 3.13996 D76 -0.00195 -0.00006 -0.00002 -0.00381 -0.00386 -0.00581 D77 0.01413 -0.00016 0.00022 -0.01203 -0.01179 0.00234 D78 3.13673 0.00005 0.00000 0.00402 0.00405 3.14078 D79 -3.12296 -0.00013 0.00028 -0.01233 -0.01208 -3.13504 D80 -0.00037 0.00009 0.00006 0.00372 0.00376 0.00339 D81 -0.01750 0.00026 -0.00020 0.01686 0.01670 -0.00080 D82 3.10873 0.00033 -0.00044 0.02395 0.02351 3.13224 D83 -3.14010 0.00005 0.00002 0.00082 0.00087 -3.13923 D84 -0.01387 0.00012 -0.00022 0.00792 0.00768 -0.00619 D85 -0.00859 0.00000 -0.00014 0.00599 0.00575 -0.00284 D86 3.07542 0.00057 -0.00098 0.03981 0.03885 3.11427 D87 -3.13494 -0.00006 0.00009 -0.00101 -0.00098 -3.13592 D88 -0.05093 0.00052 -0.00075 0.03282 0.03211 -0.01882 Item Value Threshold Converged? Maximum Force 0.016975 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.732785 0.001800 NO RMS Displacement 0.137063 0.001200 NO Predicted change in Energy=-2.913273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047896 -0.107213 -0.102814 2 6 0 0.031687 0.200775 1.404919 3 1 0 1.070622 0.356340 1.716200 4 1 0 -0.528696 1.115693 1.626423 5 1 0 -0.386474 -0.597377 2.026508 6 6 0 -1.531878 -0.223845 -0.564365 7 6 0 -2.241592 -1.453753 0.015747 8 1 0 -3.288197 -1.455829 -0.296728 9 1 0 -1.764629 -2.380068 -0.329330 10 1 0 -2.218112 -1.453610 1.110350 11 6 0 -1.635232 -0.194050 -2.098397 12 6 0 -3.047628 0.131566 -2.598432 13 7 0 -3.263075 0.063155 -3.950355 14 6 0 -4.589277 0.364698 -4.467484 15 1 0 -5.238270 0.612012 -3.628512 16 1 0 -4.548452 1.214353 -5.162494 17 1 0 -4.998788 -0.500155 -5.006815 18 6 0 -2.276003 -0.286993 -4.954493 19 1 0 -1.306683 -0.497539 -4.506996 20 1 0 -2.596446 -1.176580 -5.514664 21 1 0 -2.152158 0.535229 -5.673273 22 8 0 -3.949700 0.446186 -1.826291 23 1 0 -0.957073 0.572405 -2.499891 24 1 0 -1.294932 -1.153432 -2.512980 25 1 0 -2.039534 0.673343 -0.188645 26 6 0 0.794439 -1.306108 -0.519870 27 6 0 1.019752 -2.411900 0.311325 28 6 0 1.791196 -3.494277 -0.119424 29 6 0 2.356752 -3.496611 -1.395056 30 6 0 2.144277 -2.401556 -2.235390 31 6 0 1.374525 -1.323486 -1.798156 32 1 0 1.239989 -0.466192 -2.456418 33 1 0 2.583803 -2.380898 -3.229696 34 1 0 2.957298 -4.338317 -1.729355 35 1 0 1.951518 -4.335807 0.549996 36 1 0 0.591585 -2.439790 1.308784 37 1 0 0.372164 0.771367 -0.615682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540925 0.000000 3 H 2.185126 1.095664 0.000000 4 H 2.171849 1.095522 1.772708 0.000000 5 H 2.211087 1.094659 1.768896 1.764909 0.000000 6 C 1.558472 2.550121 3.508646 2.756862 2.857288 7 C 2.576728 3.136090 4.139896 3.482864 2.866706 8 H 3.515098 4.081859 5.131777 4.233920 3.815018 9 H 2.857333 3.590978 4.439682 4.191998 3.259950 10 H 2.827435 2.808088 3.802465 3.117976 2.219770 11 C 2.551377 3.899709 4.709111 4.100504 4.328615 12 C 3.909414 5.051118 5.968798 5.016266 5.385459 13 N 5.016968 6.289146 7.139799 6.299612 6.665885 14 C 6.316422 7.474310 8.382868 7.361251 7.794939 15 H 6.315680 7.299109 8.272450 7.074470 7.548629 16 H 6.899413 8.070684 8.923374 7.890346 8.502128 17 H 6.979610 8.179690 9.097816 8.160425 8.411333 18 C 5.341869 6.782733 7.490788 6.951910 7.238855 19 H 4.597142 6.101608 6.716313 6.389570 6.598744 20 H 6.076740 7.528932 8.251219 7.779796 7.879640 21 H 5.989212 7.414974 8.063660 7.500542 7.980417 22 O 4.301244 5.133458 6.144994 4.906398 5.350670 23 H 2.652256 4.045157 4.683338 4.183914 4.709805 24 H 2.908363 4.352440 5.075551 4.782333 4.662772 25 H 2.140854 2.655697 3.660873 2.402660 3.042078 26 C 1.523422 2.560722 2.800003 3.496052 2.894978 27 C 2.573512 2.999714 3.104740 4.070760 2.865626 28 C 3.854184 4.367253 4.326198 5.448092 4.211804 29 C 4.352038 5.188106 5.116569 6.223222 5.257180 30 C 3.823286 4.948436 4.936983 5.867660 5.274802 31 C 2.525230 3.792925 3.907029 4.615148 4.272752 32 H 2.706837 4.100581 4.256288 4.722309 4.770662 33 H 4.676844 5.887103 5.851844 6.745049 6.295329 34 H 5.438664 6.243895 6.121373 7.291065 6.267531 35 H 4.722798 4.999721 4.914494 6.085146 4.649962 36 H 2.800439 2.700983 2.865974 3.741308 2.205950 37 H 1.100630 2.127047 2.469365 2.440726 3.070856 6 7 8 9 10 6 C 0.000000 7 C 1.533915 0.000000 8 H 2.161959 1.092257 0.000000 9 H 2.181447 1.097558 1.782285 0.000000 10 H 2.188129 1.094855 1.767755 1.771060 0.000000 11 C 1.537799 2.534586 2.751433 2.815140 3.496040 12 C 2.561493 3.161781 2.806338 3.619837 4.117760 13 N 3.813705 4.367425 3.956884 4.618063 5.385468 14 C 4.992836 5.377523 4.733110 5.712854 6.327788 15 H 4.881085 5.150542 4.379444 5.648303 5.987066 16 H 5.684270 6.265347 5.691554 6.635436 7.203963 17 H 5.641913 5.808409 5.101407 5.989384 6.786822 18 C 4.453194 5.105468 4.907697 5.102411 6.176299 19 H 3.958530 4.716313 4.750902 4.605054 5.770559 20 H 5.152327 5.548711 5.270991 5.387763 6.641588 21 H 5.202104 6.027354 5.844838 6.099743 7.069468 22 O 2.808427 3.149683 2.528796 3.873389 3.902753 23 H 2.170410 3.476167 3.794970 3.752410 4.327678 24 H 2.171953 2.716766 2.996051 2.548250 3.751119 25 H 1.097190 2.146425 2.470671 3.068988 2.498641 26 C 2.566131 3.086450 4.091470 2.781821 3.428534 27 C 3.473504 3.412005 4.454461 2.857312 3.469946 28 C 4.683644 4.521658 5.476033 3.732213 4.663820 29 C 5.149998 5.225744 6.102176 4.400934 5.601812 30 C 4.587905 5.020140 5.845048 4.348917 5.578802 31 C 3.343446 4.047656 4.900283 3.623273 4.624217 32 H 3.364795 4.382726 5.113522 4.149115 5.065106 33 H 5.356837 5.888713 6.628607 5.226948 6.538674 34 H 6.199902 6.196334 7.026191 5.300132 6.570414 35 H 5.503097 5.116037 6.038694 4.290440 5.099693 36 H 3.595579 3.266666 4.312604 2.870319 2.984347 37 H 2.149059 3.490212 4.296553 3.818302 3.826126 11 12 13 14 15 11 C 0.000000 12 C 1.533272 0.000000 13 N 2.479067 1.370691 0.000000 14 C 3.827683 2.434007 1.455048 0.000000 15 H 3.996607 2.467955 2.075144 1.089142 0.000000 16 H 4.456360 3.162169 2.108728 1.098462 1.786551 17 H 4.457141 3.163290 2.108584 1.098430 1.787173 18 C 2.928568 2.514283 1.450933 2.452166 3.367709 19 H 2.449776 2.658812 2.109904 3.394177 4.178542 20 H 3.682415 3.227881 2.104376 2.728277 3.706192 21 H 3.684943 3.227919 2.103672 2.724437 3.702841 22 O 2.416755 1.228382 2.264910 2.718750 2.221691 23 H 1.099341 2.138801 2.771430 4.136118 4.427640 24 H 1.099135 2.174963 2.723916 4.120378 4.462187 25 H 2.136114 2.667742 4.002480 4.990483 4.697697 26 C 3.103502 4.598783 5.486942 6.881835 7.052405 27 C 4.215988 5.610658 6.529197 7.874498 7.989317 28 C 5.152498 6.535016 7.271658 8.631787 8.865026 29 C 5.228530 6.619600 7.126285 8.520378 8.919274 30 C 4.379103 5.788298 6.185092 7.614142 8.094713 31 C 3.228685 4.723670 5.297364 6.748497 7.129194 32 H 2.910179 4.331414 4.773850 6.222147 6.671144 33 H 4.884915 6.198708 6.377987 7.779684 8.384592 34 H 6.196973 7.536198 7.937180 9.304111 9.761141 35 H 6.085467 7.406853 8.172882 9.489565 9.676460 36 H 4.648757 5.926388 6.984388 8.250561 8.226639 37 H 2.675839 4.004450 4.983630 6.294256 6.370204 16 17 18 19 20 16 H 0.000000 17 H 1.779488 0.000000 18 C 2.731544 2.731618 0.000000 19 H 3.724153 3.725784 1.088193 0.000000 20 H 3.106591 2.546901 1.099018 1.771999 0.000000 21 H 2.542505 3.101530 1.099105 1.772467 1.775624 22 O 3.475462 3.480213 3.622770 3.881023 4.250736 23 H 4.516586 4.875501 2.916026 2.301190 3.851668 24 H 4.817855 4.512708 2.770235 2.099151 3.271785 25 H 5.597011 5.774863 4.867388 4.533893 5.665584 26 C 7.513533 7.371819 5.489271 4.578829 6.038448 27 C 8.609141 8.255920 6.565521 5.682719 6.967428 28 C 9.369893 8.885676 7.085666 6.150454 7.330194 29 C 9.168893 8.725108 6.665857 5.665630 6.847473 30 C 8.150789 7.894270 5.603907 4.549132 5.893103 31 C 7.269185 7.182791 4.935902 3.899856 5.440829 32 H 6.607051 6.740031 4.316791 3.269769 4.957394 33 H 8.217700 8.011930 5.565705 4.507151 5.788474 34 H 9.947606 9.421917 7.362212 6.375610 7.427598 35 H 10.280390 9.690053 8.035186 7.135919 8.212477 36 H 9.036049 8.654550 7.217079 6.418649 7.636667 37 H 6.714328 7.053080 5.192128 4.423909 6.050385 21 22 23 24 25 21 H 0.000000 22 O 4.247159 0.000000 23 H 3.391159 3.070095 0.000000 24 H 3.684273 3.174605 1.758646 0.000000 25 H 5.487522 2.526306 2.554166 3.048618 0.000000 26 C 6.215346 5.223422 3.243007 2.891587 3.472656 27 C 7.386609 6.118293 4.551577 3.862409 4.373548 28 C 7.914051 7.169277 5.455044 4.553334 5.661125 29 C 7.408721 7.450030 5.362740 4.480517 6.178290 30 C 6.237235 6.738959 4.304972 3.669200 5.581079 31 C 5.559572 5.610696 3.085966 2.768735 4.270088 32 H 4.780969 5.306823 2.430567 2.627037 4.146879 33 H 6.074882 7.255936 4.668235 4.130973 6.320729 34 H 8.087798 8.402826 6.327023 5.370197 7.242848 35 H 8.904843 7.958553 6.469332 5.481675 6.447144 36 H 8.070191 6.227425 5.096829 4.451914 4.342427 37 H 5.657489 4.499981 2.314455 3.175500 2.451174 26 27 28 29 30 26 C 0.000000 27 C 1.401580 0.000000 28 C 2.437614 1.397215 0.000000 29 C 2.829324 2.424026 1.395384 0.000000 30 C 2.442351 2.783959 2.407492 1.396586 0.000000 31 C 1.403858 2.400088 2.775624 2.418621 1.394965 32 H 2.157358 3.390381 3.864540 3.399571 2.147609 33 H 3.420549 3.871182 3.397298 2.159230 1.087315 34 H 3.916006 3.410212 2.159647 1.086683 2.160582 35 H 3.415043 2.150946 1.087198 2.156778 3.396595 36 H 2.161101 1.085831 2.142612 3.397563 3.869559 37 H 2.122121 3.378150 4.522791 4.770917 3.978855 31 32 33 34 35 31 C 0.000000 32 H 1.089202 0.000000 33 H 2.151692 2.463715 0.000000 34 H 3.405746 4.297804 2.494396 0.000000 35 H 3.862747 4.951638 4.302037 2.491394 0.000000 36 H 3.392964 4.300263 4.956834 4.293168 2.453580 37 H 2.606028 2.381803 4.654158 5.833700 5.471415 36 37 36 H 0.000000 37 H 3.750099 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134267 -1.248552 -0.910195 2 6 0 -1.834058 -2.619226 -0.987627 3 1 0 -2.739242 -2.560059 -1.602136 4 1 0 -1.161733 -3.353334 -1.445049 5 1 0 -2.122700 -3.007455 -0.005669 6 6 0 0.207203 -1.357747 -0.124468 7 6 0 0.002350 -1.657901 1.365780 8 1 0 0.972342 -1.775745 1.853892 9 1 0 -0.547532 -0.844878 1.856959 10 1 0 -0.563797 -2.582823 1.516464 11 6 0 1.066827 -0.098551 -0.325209 12 6 0 2.539673 -0.312454 0.043427 13 7 0 3.358093 0.786579 0.010085 14 6 0 4.763294 0.627890 0.352707 15 1 0 4.942151 -0.418046 0.598184 16 1 0 5.401837 0.920809 -0.491734 17 1 0 5.023738 1.257624 1.214189 18 6 0 2.959833 2.135873 -0.344884 19 1 0 1.901707 2.188913 -0.593319 20 1 0 3.152021 2.825316 0.489126 21 1 0 3.535268 2.489776 -1.211866 22 8 0 2.974445 -1.419454 0.350746 23 1 0 1.030964 0.209386 -1.379931 24 1 0 0.645528 0.735715 0.253242 25 1 0 0.754576 -2.197403 -0.570772 26 6 0 -2.035846 -0.138704 -0.384641 27 6 0 -3.046834 -0.354933 0.561707 28 6 0 -3.842184 0.697334 1.022535 29 6 0 -3.644579 1.994191 0.546920 30 6 0 -2.643080 2.226917 -0.398221 31 6 0 -1.853927 1.171337 -0.855294 32 1 0 -1.094432 1.365562 -1.611472 33 1 0 -2.479511 3.228958 -0.787337 34 1 0 -4.263911 2.812144 0.905056 35 1 0 -4.621347 0.497241 1.753881 36 1 0 -3.223563 -1.352804 0.951641 37 1 0 -0.871007 -0.982146 -1.945139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8540651 0.2897817 0.2400209 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1106.7177748774 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.62D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.009265 -0.002467 0.001208 Ang= 1.11 deg. 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) = -676.129250689 A.U. after 14 cycles NFock= 14 Conv=0.10D-07 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343308 -0.000151867 0.004365523 2 6 0.001539068 0.000769484 -0.001115858 3 1 -0.000010770 -0.000299531 0.000244830 4 1 -0.000122673 0.000159353 0.000369811 5 1 0.000082153 0.000255262 -0.000208979 6 6 0.000266166 0.000951507 0.000070666 7 6 -0.000692100 -0.000569020 -0.001056216 8 1 -0.000361887 -0.000356405 0.000335622 9 1 -0.001218008 0.000342821 0.000252987 10 1 -0.000544318 -0.000093991 0.000025775 11 6 -0.001779343 -0.000145369 0.000260497 12 6 0.000906074 -0.002287700 0.002918416 13 7 -0.001453740 -0.000215779 -0.004858675 14 6 -0.000788932 0.000397401 -0.000543461 15 1 0.000237959 -0.000096683 -0.000266858 16 1 0.000038728 -0.000020179 -0.000054460 17 1 0.000170252 -0.000066061 -0.000027889 18 6 0.000241366 0.000135254 -0.000595723 19 1 -0.000067436 0.000163967 -0.000212679 20 1 0.000108065 -0.000058130 -0.000161329 21 1 0.000141549 -0.000065579 -0.000154431 22 8 -0.000130789 0.001372958 0.002570952 23 1 0.000215955 -0.000191709 -0.000307931 24 1 -0.000973453 0.001696738 0.000700623 25 1 -0.000977256 -0.000635198 -0.000593339 26 6 0.002176407 0.001736983 -0.001563687 27 6 -0.000028888 -0.001246718 -0.000074159 28 6 -0.000005871 0.000070150 -0.000309443 29 6 -0.000694491 0.000478845 0.000102598 30 6 -0.000061200 -0.000371246 0.000069679 31 6 0.003027658 -0.000270510 -0.000459406 32 1 0.000431909 -0.000870245 0.001010070 33 1 0.000203102 -0.000181592 0.000092993 34 1 0.000137114 0.000048096 0.000083281 35 1 0.000017086 -0.000097660 -0.000173242 36 1 0.000201288 0.000523922 -0.000143977 37 1 -0.000574050 -0.000811570 -0.000592582 ------------------------------------------------------------------- Cartesian Forces: Max 0.004858675 RMS 0.001018826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007014881 RMS 0.001188661 Search for a local minimum. Step number 5 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.22D-03 DEPred=-2.91D-03 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 5.46D-01 DXNew= 1.4270D+00 1.6376D+00 Trust test= 7.62D-01 RLast= 5.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00236 0.00237 0.00237 0.00239 0.00251 Eigenvalues --- 0.00551 0.01215 0.01762 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.01817 Eigenvalues --- 0.03472 0.03847 0.04276 0.04645 0.04963 Eigenvalues --- 0.05119 0.05211 0.05279 0.05427 0.05560 Eigenvalues --- 0.05583 0.06076 0.06876 0.07038 0.07064 Eigenvalues --- 0.07254 0.09385 0.12865 0.14186 0.15924 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 0.16009 0.16029 0.16182 Eigenvalues --- 0.17131 0.17628 0.18372 0.19919 0.21971 Eigenvalues --- 0.21997 0.22205 0.22573 0.23927 0.24958 Eigenvalues --- 0.25001 0.25427 0.28054 0.28396 0.28511 Eigenvalues --- 0.28519 0.28519 0.29397 0.30313 0.30706 Eigenvalues --- 0.34367 0.34501 0.34713 0.34772 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 --- 0.34924 0.38017 0.38169 0.40603 0.41700 Eigenvalues --- 0.41760 0.41790 0.44743 0.73167 0.83213 RFO step: Lambda=-1.45923868D-03 EMin= 2.18503691D-03 Quartic linear search produced a step of -0.04681. Iteration 1 RMS(Cart)= 0.08624168 RMS(Int)= 0.00229977 Iteration 2 RMS(Cart)= 0.00399771 RMS(Int)= 0.00038000 Iteration 3 RMS(Cart)= 0.00000611 RMS(Int)= 0.00037998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91193 -0.00043 0.00035 -0.00162 -0.00126 2.91066 R2 2.94508 0.00681 0.00092 0.00782 0.00873 2.95382 R3 2.87885 0.00348 0.00076 0.00574 0.00651 2.88536 R4 2.07989 -0.00059 -0.00011 -0.00169 -0.00180 2.07809 R5 2.07051 0.00001 -0.00005 -0.00041 -0.00046 2.07004 R6 2.07024 0.00027 -0.00006 0.00083 0.00076 2.07100 R7 2.06861 -0.00033 -0.00024 -0.00094 -0.00118 2.06742 R8 2.89868 0.00168 0.00060 0.00314 0.00374 2.90242 R9 2.90602 0.00099 0.00027 0.00171 0.00198 2.90800 R10 2.07339 -0.00027 -0.00011 -0.00058 -0.00069 2.07270 R11 2.06407 0.00025 -0.00010 0.00115 0.00105 2.06512 R12 2.07408 -0.00090 -0.00007 -0.00229 -0.00236 2.07172 R13 2.06898 0.00001 -0.00019 -0.00009 -0.00028 2.06870 R14 2.89746 0.00082 -0.00002 0.00230 0.00228 2.89975 R15 2.07745 0.00011 -0.00006 -0.00008 -0.00014 2.07731 R16 2.07706 -0.00205 -0.00021 -0.00119 -0.00140 2.07566 R17 2.59023 0.00701 0.00239 0.01080 0.01319 2.60342 R18 2.32131 0.00206 0.00049 0.00121 0.00170 2.32301 R19 2.74964 0.00067 0.00039 0.00258 0.00297 2.75261 R20 2.74187 0.00104 0.00074 0.00267 0.00342 2.74528 R21 2.05818 -0.00038 -0.00011 0.00001 -0.00011 2.05807 R22 2.07579 0.00002 -0.00007 -0.00019 -0.00026 2.07553 R23 2.07573 0.00000 -0.00007 -0.00023 -0.00030 2.07543 R24 2.05639 -0.00018 -0.00021 0.00116 0.00095 2.05734 R25 2.07684 0.00010 -0.00009 0.00011 0.00003 2.07687 R26 2.07701 0.00007 -0.00009 0.00002 -0.00006 2.07694 R27 2.64860 0.00060 0.00025 0.00244 0.00270 2.65130 R28 2.65291 0.00126 0.00002 0.00230 0.00234 2.65525 R29 2.64035 -0.00025 0.00007 0.00083 0.00089 2.64125 R30 2.05192 -0.00022 -0.00007 -0.00142 -0.00149 2.05043 R31 2.63689 -0.00083 0.00023 -0.00150 -0.00128 2.63562 R32 2.05451 -0.00003 0.00001 0.00001 0.00002 2.05452 R33 2.63916 -0.00079 0.00019 -0.00139 -0.00121 2.63796 R34 2.05353 0.00001 0.00003 0.00005 0.00008 2.05362 R35 2.63610 0.00010 0.00011 0.00083 0.00095 2.63705 R36 2.05473 -0.00001 0.00001 0.00003 0.00004 2.05477 R37 2.05829 -0.00135 -0.00002 -0.00064 -0.00066 2.05763 A1 1.93255 -0.00139 -0.00027 0.01640 0.01615 1.94870 A2 1.97861 -0.00246 -0.00009 0.00847 0.00840 1.98701 A3 1.85113 0.00084 -0.00165 0.00441 0.00285 1.85399 A4 1.96766 0.00466 0.00171 -0.01036 -0.00884 1.95882 A5 1.85996 -0.00086 0.00030 -0.01248 -0.01227 1.84769 A6 1.86462 -0.00093 -0.00027 -0.00809 -0.00846 1.85616 A7 1.93407 0.00023 0.00019 -0.00036 -0.00018 1.93389 A8 1.91595 0.00047 -0.00016 0.00384 0.00367 1.91962 A9 1.97158 -0.00023 -0.00028 -0.00118 -0.00146 1.97013 A10 1.88496 -0.00015 -0.00030 0.00286 0.00255 1.88751 A11 1.88013 -0.00016 0.00017 -0.00211 -0.00194 1.87819 A12 1.87414 -0.00019 0.00039 -0.00303 -0.00263 1.87151 A13 1.96987 0.00135 0.00062 0.01607 0.01664 1.98652 A14 1.93690 0.00262 0.00098 -0.00889 -0.00781 1.92909 A15 1.85247 -0.00097 -0.00158 0.01999 0.01844 1.87090 A16 1.94089 -0.00263 0.00008 -0.01238 -0.01228 1.92861 A17 1.88816 -0.00001 0.00031 -0.01281 -0.01275 1.87542 A18 1.86990 -0.00044 -0.00062 -0.00144 -0.00216 1.86773 A19 1.91418 0.00037 0.00002 -0.00015 -0.00013 1.91405 A20 1.93557 0.00100 -0.00061 0.00903 0.00841 1.94398 A21 1.94774 0.00026 0.00042 0.00003 0.00044 1.94817 A22 1.90165 -0.00076 0.00006 -0.00510 -0.00505 1.89661 A23 1.88238 -0.00061 -0.00002 -0.00571 -0.00573 1.87665 A24 1.88086 -0.00033 0.00014 0.00136 0.00148 1.88234 A25 1.97289 -0.00044 0.00030 -0.00573 -0.00544 1.96746 A26 1.91385 0.00037 -0.00016 0.00470 0.00455 1.91841 A27 1.91617 0.00014 -0.00014 -0.00204 -0.00218 1.91399 A28 1.87662 0.00016 -0.00057 0.00849 0.00792 1.88454 A29 1.92576 -0.00008 -0.00037 0.00131 0.00092 1.92668 A30 1.85439 -0.00012 0.00097 -0.00654 -0.00557 1.84881 A31 2.04412 0.00139 0.00003 0.00664 0.00369 2.04781 A32 2.12452 -0.00275 -0.00055 -0.00600 -0.00951 2.11501 A33 2.11453 0.00136 0.00051 -0.00130 -0.00382 2.11071 A34 2.07540 0.00104 0.00011 0.00220 0.00210 2.07750 A35 2.19901 0.00014 -0.00011 -0.00358 -0.00389 2.19513 A36 2.00878 -0.00118 0.00000 0.00131 0.00111 2.00989 A37 1.89273 0.00004 -0.00020 0.00140 0.00120 1.89393 A38 1.92975 -0.00001 -0.00009 -0.00038 -0.00048 1.92927 A39 1.92958 -0.00027 -0.00009 -0.00203 -0.00212 1.92746 A40 1.91122 0.00006 0.00010 0.00040 0.00051 1.91173 A41 1.91225 0.00012 0.00009 0.00042 0.00051 1.91276 A42 1.88831 0.00006 0.00020 0.00020 0.00039 1.88871 A43 1.94774 0.00011 -0.00018 -0.00098 -0.00116 1.94658 A44 1.92808 0.00022 -0.00005 0.00097 0.00092 1.92899 A45 1.92699 0.00021 -0.00004 0.00052 0.00048 1.92747 A46 1.88885 -0.00011 0.00008 0.00053 0.00062 1.88946 A47 1.88947 -0.00024 0.00009 -0.00097 -0.00088 1.88859 A48 1.88079 -0.00021 0.00011 -0.00007 0.00004 1.88083 A49 2.15008 -0.00262 -0.00039 0.00685 0.00644 2.15652 A50 2.08001 0.00413 0.00041 -0.00540 -0.00501 2.07500 A51 2.05308 -0.00151 -0.00012 -0.00155 -0.00165 2.05143 A52 2.11427 0.00077 0.00011 -0.00026 -0.00015 2.11412 A53 2.09630 -0.00080 0.00023 -0.00226 -0.00204 2.09427 A54 2.07261 0.00004 -0.00034 0.00253 0.00218 2.07480 A55 2.10239 0.00007 -0.00003 0.00011 0.00008 2.10247 A56 2.08428 0.00014 -0.00004 0.00173 0.00169 2.08597 A57 2.09650 -0.00021 0.00007 -0.00185 -0.00178 2.09473 A58 2.07956 0.00016 -0.00011 0.00187 0.00176 2.08132 A59 2.10194 -0.00012 0.00007 -0.00117 -0.00110 2.10084 A60 2.10169 -0.00004 0.00003 -0.00070 -0.00067 2.10103 A61 2.09593 0.00004 0.00008 -0.00124 -0.00114 2.09478 A62 2.09860 -0.00029 0.00005 -0.00170 -0.00166 2.09694 A63 2.08863 0.00025 -0.00013 0.00296 0.00281 2.09145 A64 2.12114 0.00048 0.00004 0.00110 0.00111 2.12225 A65 2.08233 -0.00032 0.00036 -0.00658 -0.00631 2.07601 A66 2.07946 -0.00016 -0.00045 0.00600 0.00546 2.08492 D1 -3.06851 0.00125 0.00270 -0.02309 -0.02034 -3.08885 D2 -0.98793 0.00151 0.00235 -0.01733 -0.01493 -1.00286 D3 1.10313 0.00145 0.00255 -0.01928 -0.01669 1.08644 D4 0.98317 -0.00192 0.00067 -0.02969 -0.02909 0.95408 D5 3.06375 -0.00166 0.00032 -0.02394 -0.02368 3.04007 D6 -1.12838 -0.00173 0.00051 -0.02589 -0.02544 -1.15381 D7 -1.05741 0.00001 0.00204 -0.02722 -0.02516 -1.08257 D8 1.02317 0.00027 0.00169 -0.02146 -0.01976 1.00342 D9 3.11423 0.00021 0.00189 -0.02341 -0.02151 3.09272 D10 -1.18610 -0.00009 0.00065 -0.02004 -0.01950 -1.20560 D11 2.90500 0.00029 -0.00078 -0.00892 -0.00971 2.89529 D12 0.87921 0.00003 0.00037 -0.01404 -0.01357 0.86564 D13 1.05136 -0.00079 0.00172 -0.00335 -0.00178 1.04958 D14 -1.14072 -0.00041 0.00029 0.00777 0.00801 -1.13272 D15 3.11667 -0.00067 0.00144 0.00265 0.00414 3.12081 D16 3.09150 0.00009 0.00256 -0.02658 -0.02407 3.06744 D17 0.89942 0.00047 0.00113 -0.01546 -0.01428 0.88514 D18 -1.12637 0.00021 0.00228 -0.02058 -0.01814 -1.14452 D19 0.56705 0.00124 -0.00921 0.15836 0.14913 0.71618 D20 -2.58074 0.00173 -0.00551 0.13716 0.13162 -2.44912 D21 -1.64610 0.00125 -0.01025 0.13741 0.12721 -1.51889 D22 1.48929 0.00174 -0.00656 0.11620 0.10969 1.59899 D23 2.59971 0.00032 -0.01142 0.16331 0.15187 2.75157 D24 -0.54808 0.00081 -0.00772 0.14211 0.13435 -0.41373 D25 3.08948 -0.00111 -0.00056 -0.00215 -0.00273 3.08675 D26 -1.09257 -0.00119 -0.00086 -0.00284 -0.00373 -1.09630 D27 1.00464 -0.00076 -0.00081 0.00505 0.00422 1.00887 D28 -1.00378 0.00135 0.00134 -0.01137 -0.01011 -1.01388 D29 1.09736 0.00127 0.00104 -0.01206 -0.01110 1.08625 D30 -3.08861 0.00170 0.00108 -0.00417 -0.00315 -3.09176 D31 1.04514 -0.00070 0.00082 -0.02797 -0.02704 1.01810 D32 -3.13691 -0.00078 0.00052 -0.02866 -0.02804 3.11824 D33 -1.03970 -0.00035 0.00057 -0.02076 -0.02009 -1.05978 D34 -2.82943 0.00052 -0.00094 -0.04509 -0.04602 -2.87545 D35 -0.73583 0.00069 -0.00157 -0.03480 -0.03636 -0.77219 D36 1.29533 0.00083 -0.00057 -0.04117 -0.04173 1.25360 D37 1.24555 -0.00126 -0.00262 -0.04997 -0.05262 1.19293 D38 -2.94403 -0.00109 -0.00325 -0.03968 -0.04297 -2.98700 D39 -0.91287 -0.00094 -0.00225 -0.04605 -0.04834 -0.96121 D40 -0.81444 0.00049 -0.00267 -0.02674 -0.02939 -0.84382 D41 1.27917 0.00065 -0.00330 -0.01645 -0.01973 1.25944 D42 -2.97286 0.00080 -0.00230 -0.02282 -0.02510 -2.99796 D43 -3.04303 -0.00015 -0.00266 -0.06279 -0.06527 -3.10830 D44 0.10374 0.00050 -0.00160 0.07889 0.07711 0.18086 D45 1.12534 -0.00044 -0.00226 -0.07094 -0.07302 1.05232 D46 -2.01107 0.00020 -0.00120 0.07074 0.06937 -1.94170 D47 -0.88990 -0.00034 -0.00290 -0.06861 -0.07133 -0.96123 D48 2.25688 0.00030 -0.00184 0.07307 0.07105 2.32793 D49 -3.14144 0.00019 0.00083 0.03583 0.03671 -3.10473 D50 -0.00222 0.00004 0.00109 -0.00354 -0.00237 -0.00459 D51 -0.00499 -0.00046 -0.00024 -0.10500 -0.10532 -0.11032 D52 3.13422 -0.00061 0.00002 -0.14437 -0.14440 2.98982 D53 -0.00127 -0.00010 0.00013 -0.01996 -0.01987 -0.02115 D54 2.09436 -0.00001 0.00007 -0.01882 -0.01879 2.07558 D55 -2.09806 -0.00012 0.00020 -0.02013 -0.01998 -2.11804 D56 -3.14074 0.00003 -0.00011 0.01522 0.01516 -3.12558 D57 -1.04510 0.00013 -0.00016 0.01636 0.01624 -1.02886 D58 1.04565 0.00002 -0.00004 0.01505 0.01506 1.06071 D59 -0.00109 -0.00003 -0.00003 0.00666 0.00660 0.00551 D60 2.10115 0.00005 -0.00008 0.00734 0.00723 2.10838 D61 -2.10338 0.00006 0.00000 0.00819 0.00817 -2.09521 D62 3.13820 -0.00018 0.00022 -0.03139 -0.03114 3.10706 D63 -1.04274 -0.00010 0.00017 -0.03072 -0.03051 -1.07326 D64 1.03592 -0.00009 0.00026 -0.02987 -0.02958 1.00634 D65 3.13230 0.00005 0.00188 -0.01636 -0.01449 3.11781 D66 -0.00796 0.00009 0.00244 -0.02244 -0.02001 -0.02797 D67 -0.00319 -0.00045 -0.00174 0.00455 0.00282 -0.00037 D68 3.13974 -0.00041 -0.00118 -0.00153 -0.00270 3.13704 D69 -3.13097 -0.00007 -0.00200 0.01585 0.01379 -3.11718 D70 0.03515 0.00000 -0.00042 -0.00928 -0.00968 0.02547 D71 0.00477 0.00039 0.00151 -0.00415 -0.00264 0.00213 D72 -3.11230 0.00046 0.00308 -0.02927 -0.02611 -3.13841 D73 -0.00031 0.00022 0.00074 -0.00084 -0.00012 -0.00043 D74 3.13711 0.00015 0.00072 -0.00223 -0.00152 3.13559 D75 3.13996 0.00018 0.00019 0.00515 0.00534 -3.13788 D76 -0.00581 0.00011 0.00018 0.00376 0.00394 -0.00186 D77 0.00234 0.00010 0.00055 -0.00339 -0.00284 -0.00050 D78 3.14078 -0.00015 -0.00019 -0.00336 -0.00354 3.13724 D79 -3.13504 0.00017 0.00057 -0.00200 -0.00144 -3.13649 D80 0.00339 -0.00008 -0.00018 -0.00197 -0.00214 0.00125 D81 -0.00080 -0.00016 -0.00078 0.00379 0.00302 0.00223 D82 3.13224 -0.00026 -0.00110 0.00584 0.00476 3.13700 D83 -3.13923 0.00008 -0.00004 0.00376 0.00372 -3.13551 D84 -0.00619 -0.00001 -0.00036 0.00581 0.00546 -0.00074 D85 -0.00284 -0.00009 -0.00027 0.00002 -0.00026 -0.00310 D86 3.11427 -0.00016 -0.00182 0.02493 0.02316 3.13743 D87 -3.13592 0.00001 0.00005 -0.00200 -0.00197 -3.13789 D88 -0.01882 -0.00006 -0.00150 0.02291 0.02146 0.00264 Item Value Threshold Converged? Maximum Force 0.007015 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.391103 0.001800 NO RMS Displacement 0.086353 0.001200 NO Predicted change in Energy=-8.796582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030987 -0.087989 -0.107422 2 6 0 0.089761 0.270741 1.385602 3 1 0 1.138854 0.408815 1.668946 4 1 0 -0.445020 1.205066 1.590791 5 1 0 -0.332508 -0.495353 2.042641 6 6 0 -1.524396 -0.215152 -0.551068 7 6 0 -2.247006 -1.432382 0.044887 8 1 0 -3.295562 -1.424658 -0.262865 9 1 0 -1.790203 -2.371381 -0.289030 10 1 0 -2.224576 -1.418869 1.139281 11 6 0 -1.632585 -0.222433 -2.086089 12 6 0 -3.063134 0.029457 -2.580769 13 7 0 -3.275700 0.002838 -3.941681 14 6 0 -4.610003 0.283093 -4.454352 15 1 0 -5.274453 0.461465 -3.610079 16 1 0 -4.595179 1.168884 -5.103560 17 1 0 -4.981369 -0.567116 -5.042083 18 6 0 -2.262770 -0.237832 -4.954848 19 1 0 -1.283896 -0.406261 -4.509093 20 1 0 -2.522745 -1.119088 -5.557899 21 1 0 -2.187304 0.622906 -5.634107 22 8 0 -3.947711 0.396454 -1.810074 23 1 0 -0.984498 0.557270 -2.510865 24 1 0 -1.254179 -1.175895 -2.478760 25 1 0 -2.045440 0.682672 -0.196883 26 6 0 0.799515 -1.300991 -0.519985 27 6 0 0.915577 -2.462525 0.258345 28 6 0 1.667746 -3.555194 -0.181939 29 6 0 2.322400 -3.513071 -1.412738 30 6 0 2.217913 -2.366424 -2.202012 31 6 0 1.467176 -1.277896 -1.756104 32 1 0 1.395087 -0.386629 -2.377431 33 1 0 2.725807 -2.316241 -3.162131 34 1 0 2.910130 -4.361958 -1.751763 35 1 0 1.744555 -4.440118 0.444983 36 1 0 0.419789 -2.521706 1.221678 37 1 0 0.375791 0.769239 -0.663280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540256 0.000000 3 H 2.184222 1.095420 0.000000 4 H 2.174245 1.095927 1.774481 0.000000 5 H 2.208988 1.094034 1.766939 1.763023 0.000000 6 C 1.563094 2.567545 3.522882 2.787406 2.868176 7 C 2.596407 3.187260 4.182299 3.548676 2.921360 8 H 3.531047 4.129435 5.172772 4.298497 3.867642 9 H 2.888200 3.649584 4.488044 4.258428 3.328820 10 H 2.852602 2.876041 3.864406 3.202454 2.291039 11 C 2.549179 3.906704 4.709526 4.119163 4.337175 12 C 3.914736 5.072580 5.988380 5.063446 5.395151 13 N 5.023739 6.306984 7.150682 6.329798 6.687502 14 C 6.324626 7.496199 8.399997 7.398707 7.817535 15 H 6.329648 7.332667 8.306708 7.136205 7.569119 16 H 6.882803 8.053853 8.906384 7.876513 8.485766 17 H 7.006192 8.230037 9.134960 8.228858 8.474100 18 C 5.338619 6.781914 7.474212 6.944894 7.263407 19 H 4.587569 6.090378 6.685973 6.364643 6.621049 20 H 6.081096 7.547783 8.244337 7.798872 7.934380 21 H 5.974891 7.388191 8.027687 7.454771 7.976417 22 O 4.298190 5.150663 6.162539 4.948594 5.358024 23 H 2.664973 4.051986 4.690574 4.187393 4.718847 24 H 2.881489 4.339611 5.043945 4.783822 4.664298 25 H 2.158690 2.689430 3.700817 2.455610 3.055707 26 C 1.526865 2.570089 2.798215 3.504934 2.915061 27 C 2.582284 3.069760 3.206905 4.132537 2.934483 28 C 3.861704 4.425495 4.406684 5.501493 4.279298 29 C 4.355854 5.208898 5.126280 6.240241 5.300452 30 C 3.825719 4.935043 4.883711 5.850821 5.293640 31 C 2.525574 3.763757 3.831939 4.585117 4.275710 32 H 2.697373 4.036884 4.131774 4.654705 4.746940 33 H 4.679345 5.858591 5.769198 6.711483 6.305440 34 H 5.442503 6.265736 6.131798 7.308998 6.313702 35 H 4.732730 5.080876 5.037570 6.162403 4.735808 36 H 2.809393 2.816656 3.050419 3.843562 2.312150 37 H 1.099675 2.127964 2.480212 2.438137 3.069672 6 7 8 9 10 6 C 0.000000 7 C 1.535896 0.000000 8 H 2.164023 1.092814 0.000000 9 H 2.188296 1.096307 1.778504 0.000000 10 H 2.190084 1.094707 1.764386 1.770884 0.000000 11 C 1.538846 2.526370 2.744992 2.805751 3.490691 12 C 2.558756 3.114018 2.746115 3.554778 4.079167 13 N 3.822413 4.360137 3.946115 4.602768 5.379804 14 C 5.000485 5.363745 4.713038 5.687478 6.314719 15 H 4.886542 5.109880 4.321726 5.585193 5.949272 16 H 5.663078 6.227922 5.643384 6.601595 7.161654 17 H 5.678359 5.839751 5.139868 6.002535 6.821631 18 C 4.465310 5.140482 4.948729 5.152204 6.207634 19 H 3.969928 4.766471 4.807742 4.682625 5.815014 20 H 5.184801 5.618310 5.359851 5.464965 6.710514 21 H 5.194139 6.039764 5.854143 6.139486 7.074533 22 O 2.798502 3.110935 2.477014 3.824830 3.868241 23 H 2.174611 3.476278 3.784515 3.763337 4.332030 24 H 2.170723 2.724020 3.023130 2.551749 3.753788 25 H 1.096823 2.138348 2.451121 3.066084 2.496778 26 C 2.565263 3.101231 4.105005 2.811710 3.451404 27 C 3.414572 3.332970 4.368354 2.762095 3.424299 28 C 4.634858 4.459043 5.401866 3.656541 4.632458 29 C 5.139706 5.228136 6.102882 4.413579 5.619027 30 C 4.621522 5.084928 5.919934 4.441229 5.638954 31 C 3.395739 4.130688 4.993493 3.736112 4.693843 32 H 3.447955 4.497340 5.248913 4.294966 5.151189 33 H 5.412620 5.982896 6.742221 5.352765 6.619192 34 H 6.188916 6.197291 7.025323 5.309907 6.586737 35 H 5.434013 5.013892 5.915812 4.160885 5.036268 36 H 3.498954 3.111794 4.148641 2.681213 2.866305 37 H 2.142972 3.496812 4.295619 3.833417 3.846940 11 12 13 14 15 11 C 0.000000 12 C 1.534480 0.000000 13 N 2.488734 1.377670 0.000000 14 C 3.837870 2.442836 1.456619 0.000000 15 H 4.006678 2.477104 2.077333 1.089086 0.000000 16 H 4.451726 3.163847 2.109657 1.098324 1.786712 17 H 4.480074 3.177042 2.108326 1.098270 1.787320 18 C 2.937201 2.519579 1.452741 2.455883 3.371595 19 H 2.454858 2.659695 2.111066 3.397233 4.181593 20 H 3.694570 3.236431 2.106614 2.746011 3.723446 21 H 3.689275 3.231430 2.105563 2.716020 3.695030 22 O 2.412264 1.229281 2.269423 2.728312 2.237072 23 H 1.099268 2.145740 2.757578 4.122693 4.429579 24 H 1.098394 2.176143 2.759728 4.158505 4.485916 25 H 2.135125 2.673069 3.999903 4.986250 4.703761 26 C 3.087244 4.575695 5.478627 6.873969 7.039036 27 C 4.124016 5.486409 6.425343 7.764017 7.863263 28 C 5.062140 6.401979 7.157717 8.508589 8.722375 29 C 5.188795 6.551166 7.077845 8.468795 8.850843 30 C 4.408681 5.811469 6.230541 7.662468 8.131124 31 C 3.291111 4.786748 5.376979 6.830032 7.205010 32 H 3.046086 4.482211 4.941135 6.389306 6.835310 33 H 4.953532 6.273128 6.481043 7.889264 8.480594 34 H 6.154973 7.460004 7.881096 9.242991 9.680194 35 H 5.966595 7.228150 8.011594 9.310887 9.472884 36 H 4.521086 5.753068 6.833026 8.085977 8.041741 37 H 2.653558 4.006276 4.966757 6.282253 6.379938 16 17 18 19 20 16 H 0.000000 17 H 1.779500 0.000000 18 C 2.727837 2.739857 0.000000 19 H 3.714709 3.739152 1.088697 0.000000 20 H 3.120293 2.572076 1.099032 1.772812 0.000000 21 H 2.525359 3.094098 1.099071 1.772283 1.775633 22 O 3.444258 3.527435 3.623665 3.876205 4.286443 23 H 4.486998 4.862745 2.870404 2.238514 3.802736 24 H 4.852818 4.564339 2.833413 2.171514 3.330704 25 H 5.550950 5.801518 4.851060 4.512303 5.675795 26 C 7.497478 7.376081 5.493260 4.588478 6.037473 27 C 8.503269 8.152367 6.498349 5.638650 6.888801 28 C 9.260858 8.761298 7.016731 6.111648 7.238493 29 C 9.132128 8.671553 6.655638 5.678473 6.810943 30 C 8.205828 7.945639 5.673230 4.628988 5.940679 31 C 7.344682 7.272318 5.022569 3.988371 5.513469 32 H 6.762743 6.913186 4.477180 3.423642 5.099145 33 H 8.337391 8.123683 5.693815 4.641126 5.892383 34 H 9.907291 9.354293 7.350311 6.390639 7.383699 35 H 10.121238 9.505056 7.929441 7.070105 8.079213 36 H 8.875754 8.498685 7.110674 6.341876 7.522534 37 H 6.677301 7.046909 5.137485 4.350476 5.993712 21 22 23 24 25 21 H 0.000000 22 O 4.215868 0.000000 23 H 3.347490 3.049197 0.000000 24 H 3.750016 3.189755 1.754314 0.000000 25 H 5.439402 2.510566 2.548693 3.047511 0.000000 26 C 6.227095 5.204019 3.255679 2.840793 3.483258 27 C 7.339533 6.008635 4.516412 3.722231 4.343630 28 C 7.876806 7.056890 5.419470 4.412946 5.634490 29 C 7.433955 7.399767 5.358090 4.403488 6.177425 30 C 6.334138 6.767720 4.347277 3.680947 5.611925 31 C 5.657489 5.668101 3.154078 2.817518 4.314333 32 H 4.945566 5.429605 2.563431 2.766192 4.211345 33 H 6.236017 7.329572 4.737888 4.196150 6.367964 34 H 8.118207 8.347207 6.320061 5.293486 7.240415 35 H 8.834538 7.802538 6.415501 5.309975 6.404610 36 H 7.980433 6.064836 5.038253 4.278624 4.284590 37 H 5.594639 4.488516 2.304102 3.120306 2.467262 26 27 28 29 30 26 C 0.000000 27 C 1.403008 0.000000 28 C 2.439166 1.397689 0.000000 29 C 2.830103 2.423905 1.394709 0.000000 30 C 2.444629 2.785439 2.407603 1.395947 0.000000 31 C 1.405096 2.401169 2.775664 2.417708 1.395469 32 H 2.154268 3.389188 3.864496 3.400761 2.151139 33 H 3.423779 3.872724 3.396475 2.157664 1.087338 34 H 3.916821 3.409783 2.158410 1.086726 2.159640 35 H 3.417365 2.152420 1.087208 2.155098 3.395711 36 H 2.160493 1.085042 2.143742 3.397481 3.870273 37 H 2.118001 3.403683 4.538894 4.763312 3.948859 31 32 33 34 35 31 C 0.000000 32 H 1.088853 0.000000 33 H 2.153886 2.471835 0.000000 34 H 3.404933 4.300006 2.491600 0.000000 35 H 3.862819 4.951658 4.299416 2.488044 0.000000 36 H 3.392826 4.296900 4.957591 4.292979 2.457349 37 H 2.564400 2.305062 4.613785 5.825534 5.499014 36 37 36 H 0.000000 37 H 3.792799 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139900 -1.252520 -0.931749 2 6 0 -1.843217 -2.616306 -1.065252 3 1 0 -2.754139 -2.527020 -1.667077 4 1 0 -1.177726 -3.334338 -1.557804 5 1 0 -2.125361 -3.045753 -0.099395 6 6 0 0.202767 -1.371064 -0.140261 7 6 0 0.017789 -1.689899 1.350746 8 1 0 0.994859 -1.812448 1.824622 9 1 0 -0.524350 -0.888694 1.866542 10 1 0 -0.539115 -2.620769 1.498127 11 6 0 1.048335 -0.097728 -0.318240 12 6 0 2.508666 -0.290948 0.111562 13 7 0 3.342143 0.802938 0.029674 14 6 0 4.746643 0.649604 0.384085 15 1 0 4.913579 -0.379640 0.698563 16 1 0 5.388636 0.879232 -0.476979 17 1 0 5.012424 1.332395 1.202225 18 6 0 2.963079 2.126587 -0.433703 19 1 0 1.911938 2.165792 -0.714463 20 1 0 3.137662 2.874631 0.352313 21 1 0 3.563180 2.413304 -1.308706 22 8 0 2.954991 -1.407898 0.365231 23 1 0 1.043193 0.210764 -1.373320 24 1 0 0.591413 0.730420 0.240207 25 1 0 0.769761 -2.197657 -0.585553 26 6 0 -2.037840 -0.145904 -0.383641 27 6 0 -2.949491 -0.335329 0.665854 28 6 0 -3.727380 0.721574 1.146871 29 6 0 -3.612064 1.995023 0.589876 30 6 0 -2.709591 2.203552 -0.454504 31 6 0 -1.937167 1.143913 -0.931849 32 1 0 -1.238939 1.316018 -1.749442 33 1 0 -2.610986 3.189474 -0.902319 34 1 0 -4.220550 2.814770 0.962345 35 1 0 -4.429719 0.544055 1.957566 36 1 0 -3.062534 -1.316229 1.115715 37 1 0 -0.861936 -0.949010 -1.951505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8359122 0.2910853 0.2425671 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1106.0471430221 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.64D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001338 -0.003006 -0.001034 Ang= 0.40 deg. 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) = -676.128717742 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001316162 -0.001510443 0.001183033 2 6 0.000502225 -0.000657675 -0.001152804 3 1 0.000066324 0.000029747 0.000067338 4 1 0.000042358 0.000089088 -0.000005840 5 1 -0.000074885 -0.000772994 0.000014527 6 6 -0.000675765 -0.001231627 -0.000496239 7 6 -0.000495795 -0.000245608 0.000402038 8 1 0.000308884 0.000190772 0.000338033 9 1 -0.000378313 0.000123111 -0.000014515 10 1 0.000086274 -0.000130374 0.000704510 11 6 -0.002656733 -0.005637301 0.000224702 12 6 0.004717278 0.019011724 -0.002653182 13 7 -0.000938227 -0.003810463 -0.000613773 14 6 0.000558232 -0.000381972 0.000160313 15 1 0.000332899 0.000302678 -0.000137688 16 1 -0.000138400 0.000221986 0.000159613 17 1 0.000135365 -0.000017315 -0.000277509 18 6 -0.000868755 -0.002485742 0.000593831 19 1 -0.000354039 -0.000155123 -0.000115377 20 1 0.000454678 0.000000285 -0.000501575 21 1 -0.000229527 0.000224909 0.000236025 22 8 -0.002484462 -0.007131399 0.001631247 23 1 -0.000975884 0.000523856 -0.000067527 24 1 -0.000287910 0.000839060 0.000240873 25 1 0.000778118 0.000376759 -0.000005725 26 6 0.002111880 0.001785820 -0.001928656 27 6 0.000795460 0.000329755 -0.000185498 28 6 -0.000322332 0.000681072 0.000671428 29 6 -0.000071482 0.000256427 -0.000341918 30 6 -0.000096525 0.000136852 0.000111743 31 6 0.000891716 -0.000823706 0.000448670 32 1 0.001011485 -0.000461303 0.000487911 33 1 0.000039711 0.000064001 0.000072182 34 1 -0.000002407 -0.000021638 0.000000923 35 1 -0.000157652 0.000032393 -0.000025588 36 1 -0.000327748 0.000388262 0.000668337 37 1 0.000020114 -0.000133875 0.000106137 ------------------------------------------------------------------- Cartesian Forces: Max 0.019011724 RMS 0.002217564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006544636 RMS 0.001238918 Search for a local minimum. Step number 6 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 5.33D-04 DEPred=-8.80D-04 R=-6.06D-01 Trust test=-6.06D-01 RLast= 4.53D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63248. Iteration 1 RMS(Cart)= 0.05451001 RMS(Int)= 0.00091506 Iteration 2 RMS(Cart)= 0.00160212 RMS(Int)= 0.00008839 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00008839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91066 -0.00130 0.00080 0.00000 0.00080 2.91146 R2 2.95382 0.00296 -0.00552 0.00000 -0.00552 2.94829 R3 2.88536 0.00021 -0.00412 0.00000 -0.00412 2.88124 R4 2.07809 -0.00016 0.00114 0.00000 0.00114 2.07923 R5 2.07004 0.00008 0.00029 0.00000 0.00029 2.07034 R6 2.07100 0.00006 -0.00048 0.00000 -0.00048 2.07052 R7 2.06742 0.00059 0.00075 0.00000 0.00075 2.06817 R8 2.90242 0.00084 -0.00237 0.00000 -0.00237 2.90006 R9 2.90800 0.00134 -0.00125 0.00000 -0.00125 2.90675 R10 2.07270 -0.00006 0.00044 0.00000 0.00044 2.07313 R11 2.06512 -0.00039 -0.00066 0.00000 -0.00066 2.06445 R12 2.07172 -0.00026 0.00150 0.00000 0.00150 2.07321 R13 2.06870 0.00070 0.00018 0.00000 0.00018 2.06887 R14 2.89975 0.00030 -0.00144 0.00000 -0.00144 2.89830 R15 2.07731 -0.00018 0.00009 0.00000 0.00009 2.07740 R16 2.07566 -0.00091 0.00089 0.00000 0.00089 2.07655 R17 2.60342 0.00080 -0.00834 0.00000 -0.00834 2.59508 R18 2.32301 0.00068 -0.00108 0.00000 -0.00108 2.32193 R19 2.75261 -0.00077 -0.00188 0.00000 -0.00188 2.75073 R20 2.74528 -0.00042 -0.00216 0.00000 -0.00216 2.74312 R21 2.05807 -0.00027 0.00007 0.00000 0.00007 2.05814 R22 2.07553 0.00009 0.00016 0.00000 0.00016 2.07570 R23 2.07543 0.00012 0.00019 0.00000 0.00019 2.07562 R24 2.05734 -0.00034 -0.00060 0.00000 -0.00060 2.05674 R25 2.07687 0.00016 -0.00002 0.00000 -0.00002 2.07685 R26 2.07694 0.00002 0.00004 0.00000 0.00004 2.07698 R27 2.65130 -0.00070 -0.00171 0.00000 -0.00171 2.64959 R28 2.65525 -0.00002 -0.00148 0.00000 -0.00148 2.65376 R29 2.64125 -0.00102 -0.00057 0.00000 -0.00056 2.64069 R30 2.05043 0.00072 0.00094 0.00000 0.00094 2.05138 R31 2.63562 0.00015 0.00081 0.00000 0.00081 2.63643 R32 2.05452 -0.00005 -0.00001 0.00000 -0.00001 2.05451 R33 2.63796 -0.00025 0.00076 0.00000 0.00076 2.63872 R34 2.05362 0.00001 -0.00005 0.00000 -0.00005 2.05356 R35 2.63705 -0.00037 -0.00060 0.00000 -0.00060 2.63645 R36 2.05477 -0.00004 -0.00003 0.00000 -0.00003 2.05474 R37 2.05763 -0.00072 0.00042 0.00000 0.00042 2.05805 A1 1.94870 -0.00271 -0.01021 0.00000 -0.01022 1.93848 A2 1.98701 -0.00389 -0.00531 0.00000 -0.00532 1.98170 A3 1.85399 0.00170 -0.00181 0.00000 -0.00183 1.85216 A4 1.95882 0.00654 0.00559 0.00000 0.00564 1.96445 A5 1.84769 -0.00081 0.00776 0.00000 0.00779 1.85547 A6 1.85616 -0.00081 0.00535 0.00000 0.00538 1.86154 A7 1.93389 0.00016 0.00011 0.00000 0.00011 1.93400 A8 1.91962 0.00014 -0.00232 0.00000 -0.00232 1.91730 A9 1.97013 -0.00066 0.00092 0.00000 0.00092 1.97105 A10 1.88751 -0.00007 -0.00162 0.00000 -0.00161 1.88590 A11 1.87819 0.00013 0.00123 0.00000 0.00123 1.87942 A12 1.87151 0.00032 0.00167 0.00000 0.00167 1.87318 A13 1.98652 -0.00043 -0.01053 0.00000 -0.01051 1.97600 A14 1.92909 0.00190 0.00494 0.00000 0.00492 1.93400 A15 1.87090 -0.00127 -0.01166 0.00000 -0.01167 1.85924 A16 1.92861 -0.00016 0.00777 0.00000 0.00777 1.93638 A17 1.87542 0.00043 0.00806 0.00000 0.00812 1.88354 A18 1.86773 -0.00057 0.00137 0.00000 0.00139 1.86912 A19 1.91405 -0.00014 0.00008 0.00000 0.00008 1.91413 A20 1.94398 0.00028 -0.00532 0.00000 -0.00532 1.93866 A21 1.94817 0.00009 -0.00028 0.00000 -0.00027 1.94790 A22 1.89661 -0.00006 0.00319 0.00000 0.00319 1.89980 A23 1.87665 -0.00007 0.00362 0.00000 0.00362 1.88027 A24 1.88234 -0.00012 -0.00094 0.00000 -0.00093 1.88141 A25 1.96746 0.00274 0.00344 0.00000 0.00344 1.97090 A26 1.91841 -0.00010 -0.00288 0.00000 -0.00288 1.91552 A27 1.91399 -0.00108 0.00138 0.00000 0.00138 1.91537 A28 1.88454 -0.00207 -0.00501 0.00000 -0.00501 1.87953 A29 1.92668 -0.00020 -0.00058 0.00000 -0.00058 1.92610 A30 1.84881 0.00056 0.00352 0.00000 0.00352 1.85234 A31 2.04781 -0.00080 -0.00233 0.00000 -0.00164 2.04617 A32 2.11501 0.00039 0.00602 0.00000 0.00671 2.12172 A33 2.11071 0.00113 0.00241 0.00000 0.00311 2.11382 A34 2.07750 0.00039 -0.00133 0.00000 -0.00128 2.07622 A35 2.19513 0.00003 0.00246 0.00000 0.00250 2.19763 A36 2.00989 -0.00041 -0.00070 0.00000 -0.00066 2.00923 A37 1.89393 -0.00018 -0.00076 0.00000 -0.00076 1.89317 A38 1.92927 0.00007 0.00030 0.00000 0.00030 1.92957 A39 1.92746 0.00000 0.00134 0.00000 0.00134 1.92880 A40 1.91173 -0.00021 -0.00032 0.00000 -0.00032 1.91141 A41 1.91276 0.00033 -0.00032 0.00000 -0.00032 1.91244 A42 1.88871 0.00000 -0.00025 0.00000 -0.00025 1.88846 A43 1.94658 -0.00010 0.00074 0.00000 0.00074 1.94731 A44 1.92899 0.00110 -0.00058 0.00000 -0.00058 1.92841 A45 1.92747 -0.00075 -0.00030 0.00000 -0.00030 1.92717 A46 1.88946 -0.00037 -0.00039 0.00000 -0.00039 1.88907 A47 1.88859 0.00024 0.00056 0.00000 0.00056 1.88914 A48 1.88083 -0.00014 -0.00002 0.00000 -0.00002 1.88080 A49 2.15652 -0.00459 -0.00407 0.00000 -0.00406 2.15246 A50 2.07500 0.00473 0.00317 0.00000 0.00318 2.07818 A51 2.05143 -0.00012 0.00104 0.00000 0.00104 2.05247 A52 2.11412 0.00041 0.00010 0.00000 0.00009 2.11421 A53 2.09427 -0.00060 0.00129 0.00000 0.00129 2.09556 A54 2.07480 0.00019 -0.00138 0.00000 -0.00138 2.07342 A55 2.10247 -0.00014 -0.00005 0.00000 -0.00005 2.10242 A56 2.08597 -0.00002 -0.00107 0.00000 -0.00107 2.08490 A57 2.09473 0.00016 0.00112 0.00000 0.00112 2.09585 A58 2.08132 -0.00006 -0.00111 0.00000 -0.00111 2.08020 A59 2.10084 0.00002 0.00069 0.00000 0.00069 2.10153 A60 2.10103 0.00004 0.00042 0.00000 0.00042 2.10145 A61 2.09478 -0.00003 0.00072 0.00000 0.00072 2.09550 A62 2.09694 0.00005 0.00105 0.00000 0.00105 2.09799 A63 2.09145 -0.00002 -0.00178 0.00000 -0.00178 2.08967 A64 2.12225 -0.00005 -0.00070 0.00000 -0.00069 2.12155 A65 2.07601 0.00048 0.00399 0.00000 0.00402 2.08003 A66 2.08492 -0.00043 -0.00345 0.00000 -0.00343 2.08149 D1 -3.08885 0.00153 0.01286 0.00000 0.01285 -3.07599 D2 -1.00286 0.00164 0.00944 0.00000 0.00943 -0.99343 D3 1.08644 0.00171 0.01055 0.00000 0.01055 1.09698 D4 0.95408 -0.00185 0.01840 0.00000 0.01841 0.97250 D5 3.04007 -0.00175 0.01498 0.00000 0.01499 3.05506 D6 -1.15381 -0.00168 0.01609 0.00000 0.01610 -1.13771 D7 -1.08257 0.00018 0.01591 0.00000 0.01591 -1.06666 D8 1.00342 0.00028 0.01250 0.00000 0.01249 1.01591 D9 3.09272 0.00035 0.01361 0.00000 0.01360 3.10632 D10 -1.20560 0.00143 0.01233 0.00000 0.01235 -1.19324 D11 2.89529 0.00045 0.00614 0.00000 0.00614 2.90143 D12 0.86564 0.00085 0.00858 0.00000 0.00856 0.87420 D13 1.04958 -0.00068 0.00113 0.00000 0.00116 1.05074 D14 -1.13272 -0.00165 -0.00506 0.00000 -0.00505 -1.13777 D15 3.12081 -0.00125 -0.00262 0.00000 -0.00263 3.11818 D16 3.06744 0.00123 0.01522 0.00000 0.01523 3.08267 D17 0.88514 0.00025 0.00903 0.00000 0.00902 0.89416 D18 -1.14452 0.00065 0.01148 0.00000 0.01144 -1.13308 D19 0.71618 -0.00018 -0.09432 0.00000 -0.09432 0.62186 D20 -2.44912 0.00062 -0.08325 0.00000 -0.08324 -2.53236 D21 -1.51889 0.00119 -0.08046 0.00000 -0.08047 -1.59936 D22 1.59899 0.00199 -0.06938 0.00000 -0.06939 1.52960 D23 2.75157 -0.00076 -0.09605 0.00000 -0.09605 2.65553 D24 -0.41373 0.00004 -0.08497 0.00000 -0.08497 -0.49870 D25 3.08675 -0.00140 0.00173 0.00000 0.00173 3.08848 D26 -1.09630 -0.00138 0.00236 0.00000 0.00237 -1.09393 D27 1.00887 -0.00128 -0.00267 0.00000 -0.00267 1.00620 D28 -1.01388 0.00067 0.00639 0.00000 0.00641 -1.00747 D29 1.08625 0.00069 0.00702 0.00000 0.00704 1.09330 D30 -3.09176 0.00079 0.00199 0.00000 0.00201 -3.08975 D31 1.01810 0.00015 0.01710 0.00000 0.01708 1.03518 D32 3.11824 0.00017 0.01773 0.00000 0.01771 3.13595 D33 -1.05978 0.00027 0.01270 0.00000 0.01268 -1.04710 D34 -2.87545 0.00147 0.02910 0.00000 0.02910 -2.84635 D35 -0.77219 0.00059 0.02300 0.00000 0.02300 -0.74919 D36 1.25360 0.00059 0.02640 0.00000 0.02639 1.27999 D37 1.19293 0.00073 0.03328 0.00000 0.03329 1.22622 D38 -2.98700 -0.00015 0.02718 0.00000 0.02719 -2.95981 D39 -0.96121 -0.00015 0.03057 0.00000 0.03058 -0.93062 D40 -0.84382 0.00063 0.01859 0.00000 0.01858 -0.82524 D41 1.25944 -0.00024 0.01248 0.00000 0.01247 1.27191 D42 -2.99796 -0.00024 0.01588 0.00000 0.01587 -2.98209 D43 -3.10830 0.00320 0.04128 0.00000 0.04125 -3.06705 D44 0.18086 -0.00241 -0.04877 0.00000 -0.04874 0.13211 D45 1.05232 0.00301 0.04618 0.00000 0.04615 1.09848 D46 -1.94170 -0.00261 -0.04387 0.00000 -0.04384 -1.98555 D47 -0.96123 0.00361 0.04512 0.00000 0.04509 -0.91614 D48 2.32793 -0.00200 -0.04494 0.00000 -0.04491 2.28302 D49 -3.10473 -0.00161 -0.02322 0.00000 -0.02324 -3.12797 D50 -0.00459 -0.00122 0.00150 0.00000 0.00147 -0.00312 D51 -0.11032 0.00392 0.06662 0.00000 0.06665 -0.04367 D52 2.98982 0.00431 0.09133 0.00000 0.09135 3.08117 D53 -0.02115 0.00032 0.01257 0.00000 0.01258 -0.00856 D54 2.07558 -0.00001 0.01188 0.00000 0.01189 2.08747 D55 -2.11804 0.00003 0.01263 0.00000 0.01264 -2.10540 D56 -3.12558 -0.00004 -0.00959 0.00000 -0.00960 -3.13518 D57 -1.02886 -0.00036 -0.01027 0.00000 -0.01028 -1.03914 D58 1.06071 -0.00032 -0.00952 0.00000 -0.00953 1.05118 D59 0.00551 -0.00024 -0.00418 0.00000 -0.00417 0.00134 D60 2.10838 -0.00002 -0.00457 0.00000 -0.00457 2.10381 D61 -2.09521 0.00003 -0.00516 0.00000 -0.00516 -2.10037 D62 3.10706 0.00016 0.01969 0.00000 0.01969 3.12675 D63 -1.07326 0.00038 0.01930 0.00000 0.01929 -1.05397 D64 1.00634 0.00043 0.01871 0.00000 0.01870 1.02504 D65 3.11781 0.00042 0.00916 0.00000 0.00917 3.12698 D66 -0.02797 0.00044 0.01266 0.00000 0.01266 -0.01531 D67 -0.00037 -0.00043 -0.00179 0.00000 -0.00179 -0.00215 D68 3.13704 -0.00042 0.00171 0.00000 0.00170 3.13875 D69 -3.11718 -0.00031 -0.00872 0.00000 -0.00871 -3.12588 D70 0.02547 0.00006 0.00612 0.00000 0.00612 0.03159 D71 0.00213 0.00037 0.00167 0.00000 0.00167 0.00380 D72 -3.13841 0.00075 0.01651 0.00000 0.01649 -3.12192 D73 -0.00043 0.00018 0.00008 0.00000 0.00008 -0.00035 D74 3.13559 0.00017 0.00096 0.00000 0.00096 3.13655 D75 -3.13788 0.00017 -0.00338 0.00000 -0.00338 -3.14126 D76 -0.00186 0.00016 -0.00249 0.00000 -0.00249 -0.00436 D77 -0.00050 0.00014 0.00180 0.00000 0.00180 0.00130 D78 3.13724 -0.00006 0.00224 0.00000 0.00224 3.13947 D79 -3.13649 0.00016 0.00091 0.00000 0.00092 -3.13557 D80 0.00125 -0.00005 0.00135 0.00000 0.00135 0.00260 D81 0.00223 -0.00021 -0.00191 0.00000 -0.00192 0.00031 D82 3.13700 -0.00032 -0.00301 0.00000 -0.00301 3.13398 D83 -3.13551 0.00000 -0.00235 0.00000 -0.00236 -3.13786 D84 -0.00074 -0.00012 -0.00345 0.00000 -0.00345 -0.00419 D85 -0.00310 -0.00006 0.00017 0.00000 0.00017 -0.00293 D86 3.13743 -0.00043 -0.01465 0.00000 -0.01466 3.12277 D87 -3.13789 0.00006 0.00125 0.00000 0.00125 -3.13664 D88 0.00264 -0.00032 -0.01357 0.00000 -0.01358 -0.01094 Item Value Threshold Converged? Maximum Force 0.006545 0.000450 NO RMS Force 0.001239 0.000300 NO Maximum Displacement 0.247221 0.001800 NO RMS Displacement 0.054628 0.001200 NO Predicted change in Energy=-2.726870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041571 -0.100060 -0.104376 2 6 0 0.053279 0.226689 1.398265 3 1 0 1.096118 0.376018 1.699048 4 1 0 -0.497736 1.148814 1.614049 5 1 0 -0.366409 -0.559887 2.033037 6 6 0 -1.529074 -0.220675 -0.559261 7 6 0 -2.243457 -1.445973 0.026769 8 1 0 -3.290825 -1.444495 -0.283861 9 1 0 -1.773891 -2.377008 -0.314266 10 1 0 -2.220282 -1.440907 1.121313 11 6 0 -1.634305 -0.204516 -2.093755 12 6 0 -3.053738 0.094048 -2.592107 13 7 0 -3.268118 0.041083 -3.947492 14 6 0 -4.597411 0.334844 -4.462787 15 1 0 -5.252366 0.556815 -3.621391 16 1 0 -4.566008 1.198226 -5.141089 17 1 0 -4.992859 -0.525070 -5.020091 18 6 0 -2.270958 -0.268930 -4.955807 19 1 0 -1.297700 -0.464072 -4.509427 20 1 0 -2.569234 -1.156092 -5.531851 21 1 0 -2.164780 0.568090 -5.660172 22 8 0 -3.949549 0.427777 -1.820174 23 1 0 -0.967139 0.567016 -2.503780 24 1 0 -1.279943 -1.161967 -2.500220 25 1 0 -2.041640 0.676828 -0.191437 26 6 0 0.796513 -1.304066 -0.519896 27 6 0 0.981623 -2.431308 0.293095 28 6 0 1.745811 -3.517678 -0.141091 29 6 0 2.344025 -3.502903 -1.401381 30 6 0 2.171304 -2.387959 -2.224099 31 6 0 1.408693 -1.305852 -1.783748 32 1 0 1.297155 -0.435584 -2.428942 33 1 0 2.635927 -2.355878 -3.206630 34 1 0 2.939761 -4.347354 -1.737412 35 1 0 1.875379 -4.375908 0.513630 36 1 0 0.528651 -2.471254 1.278803 37 1 0 0.373637 0.770884 -0.633217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540679 0.000000 3 H 2.184795 1.095574 0.000000 4 H 2.172731 1.095671 1.773361 0.000000 5 H 2.210316 1.094429 1.768177 1.764216 0.000000 6 C 1.560170 2.556537 3.513920 2.768110 2.861270 7 C 2.583985 3.154963 4.155590 3.507124 2.886792 8 H 3.520990 4.099443 5.146986 4.257777 3.834418 9 H 2.868706 3.612554 4.457526 4.216443 3.285235 10 H 2.836717 2.833136 3.825377 3.149065 2.245949 11 C 2.550557 3.902317 4.709308 4.107445 4.331774 12 C 3.911474 5.059073 5.976188 5.033629 5.389001 13 N 5.019967 6.296288 7.144379 6.311325 6.674415 14 C 6.319855 7.482817 8.389647 7.375488 7.803695 15 H 6.320859 7.311347 8.285108 7.096957 7.555936 16 H 6.893805 8.065038 8.917577 7.885757 8.496804 17 H 6.990002 8.199020 9.112323 8.186564 8.435157 18 C 5.341822 6.783948 7.486004 6.951066 7.249546 19 H 4.595088 6.099436 6.706808 6.382656 6.609109 20 H 6.079618 7.537649 8.250337 7.788939 7.901609 21 H 5.985090 7.406610 8.051612 7.485356 7.980723 22 O 4.300565 5.140176 6.151939 4.922275 5.353654 23 H 2.656840 4.047595 4.685858 4.185133 4.713119 24 H 2.898496 4.347877 5.064081 4.783175 4.663418 25 H 2.147420 2.668045 3.675588 2.422022 3.046991 26 C 1.524687 2.564166 2.799314 3.499346 2.902354 27 C 2.576747 3.024594 3.141798 4.092761 2.889083 28 C 3.856967 4.388002 4.355351 5.467190 4.235189 29 C 4.353462 5.195709 5.120153 6.229518 5.272857 30 C 3.824202 4.944081 4.917995 5.862074 5.282522 31 C 2.525369 3.782993 3.880239 4.604875 4.274962 32 H 2.703400 4.078400 4.211819 4.698694 4.763628 33 H 4.677787 5.877481 5.822366 6.733621 6.300295 34 H 5.440097 6.251889 6.125237 7.297708 6.284262 35 H 4.726468 5.028571 4.959160 6.112704 4.679340 36 H 2.803729 2.742106 2.933528 3.777665 2.241277 37 H 1.100279 2.127368 2.473329 2.439739 3.070428 6 7 8 9 10 6 C 0.000000 7 C 1.534643 0.000000 8 H 2.162718 1.092462 0.000000 9 H 2.183971 1.097098 1.780897 0.000000 10 H 2.188850 1.094801 1.766519 1.770999 0.000000 11 C 1.538183 2.531582 2.749059 2.811723 3.494094 12 C 2.560491 3.144317 2.784120 3.596204 4.103684 13 N 3.817447 4.365320 3.953435 4.613047 5.383961 14 C 4.996080 5.372944 4.726165 5.704089 6.323465 15 H 4.883036 5.135540 4.357981 5.625316 5.973078 16 H 5.677094 6.252423 5.674745 6.623929 7.189237 17 H 5.655923 5.820487 5.116066 5.994682 6.800204 18 C 4.458962 5.119791 4.924344 5.122009 6.189304 19 H 3.964415 4.736630 4.773801 4.635240 5.788833 20 H 5.165616 5.575699 5.305211 5.417231 6.668394 21 H 5.200535 6.033567 5.850059 6.115971 7.073025 22 O 2.805190 3.135743 2.509896 3.855913 3.890332 23 H 2.171953 3.476318 3.791271 3.756607 4.329367 24 H 2.171502 2.719319 3.005947 2.549255 3.752006 25 H 1.097055 2.143508 2.463538 3.068011 2.498005 26 C 2.565861 3.091990 4.096555 2.792931 3.437055 27 C 3.452102 3.382744 4.422724 2.822179 3.452396 28 C 4.665830 4.498266 5.448501 3.703973 4.651509 29 C 5.146172 5.226430 6.102248 4.405303 5.607916 30 C 4.600174 5.044191 5.872776 4.383166 5.601314 31 C 3.362656 4.078701 4.935013 3.665459 4.650492 32 H 3.395507 4.425758 5.164188 4.203844 5.097779 33 H 5.377257 5.923782 6.670801 5.273776 6.568945 34 H 6.195806 6.196459 7.025639 5.303407 6.576153 35 H 5.477897 5.078028 5.993232 4.242427 5.075229 36 H 3.560592 3.209887 4.252593 2.801509 2.939907 37 H 2.146850 3.492738 4.296305 3.823981 3.833903 11 12 13 14 15 11 C 0.000000 12 C 1.533716 0.000000 13 N 2.483144 1.373256 0.000000 14 C 3.831869 2.437284 1.455625 0.000000 15 H 4.000458 2.471345 2.075949 1.089121 0.000000 16 H 4.455200 3.162828 2.109069 1.098412 1.786610 17 H 4.466103 3.168375 2.108490 1.098371 1.787227 18 C 2.932715 2.516262 1.451597 2.453568 3.369171 19 H 2.452782 2.659188 2.110331 3.395369 4.179737 20 H 3.687830 3.231050 2.105198 2.734829 3.712561 21 H 3.687499 3.229238 2.104367 2.721364 3.699992 22 O 2.415574 1.228712 2.267017 2.722456 2.226739 23 H 1.099314 2.141354 2.766843 4.131645 4.428582 24 H 1.098863 2.175400 2.737657 4.134937 4.471172 25 H 2.135768 2.669680 4.002046 4.989324 4.699761 26 C 3.097567 4.590557 5.484439 6.879450 7.047772 27 C 4.183149 5.566503 6.492734 7.835537 7.944476 28 C 5.120071 6.487504 7.231386 8.588099 8.814106 29 C 5.214005 6.594826 7.109056 8.502003 8.894657 30 C 4.389427 5.796279 6.201422 7.631571 8.107712 31 C 3.250981 4.746204 5.326216 6.778083 7.156547 32 H 2.959594 4.386046 4.834762 6.282992 6.730752 33 H 4.909351 6.225115 6.414986 7.819149 8.419084 34 H 6.181599 7.508568 7.917108 9.282220 9.731968 35 H 6.042918 7.343181 8.115848 9.426183 9.603901 36 H 4.603328 5.865000 6.931194 8.192469 8.160960 37 H 2.667659 4.005278 4.977892 6.290235 6.373925 16 17 18 19 20 16 H 0.000000 17 H 1.779492 0.000000 18 C 2.730226 2.734682 0.000000 19 H 3.720762 3.730777 1.088378 0.000000 20 H 3.111691 2.556179 1.099023 1.772298 0.000000 21 H 2.536221 3.098828 1.099092 1.772399 1.775627 22 O 3.464403 3.497982 3.624261 3.880693 4.265027 23 H 4.506184 4.871437 2.900205 2.279262 3.834713 24 H 4.831452 4.532232 2.794554 2.127036 3.294403 25 H 5.580622 5.785339 4.862743 4.527708 5.670800 26 C 7.508231 7.373969 5.491648 4.583413 6.039026 27 C 8.572053 8.219375 6.542640 5.668294 6.940083 28 C 9.331602 8.841381 7.061890 6.137575 7.297739 29 C 9.156123 8.705884 6.662627 5.670680 6.834356 30 C 8.170736 7.912848 5.629050 4.577997 5.910281 31 C 7.296520 7.215497 4.967595 3.932236 5.467596 32 H 6.663464 6.803406 4.375414 3.326034 5.009604 33 H 8.260851 8.052259 5.611817 4.555176 5.825790 34 H 9.933532 9.397463 7.358207 6.381225 7.411541 35 H 10.224397 9.624122 7.998383 7.113508 8.165148 36 H 8.979736 8.599463 7.180418 6.392804 7.596812 37 H 6.701017 7.051485 5.172995 4.398123 6.030782 21 22 23 24 25 21 H 0.000000 22 O 4.236823 0.000000 23 H 3.375968 3.062920 0.000000 24 H 3.709626 3.180652 1.757055 0.000000 25 H 5.471202 2.520898 2.552164 3.048251 0.000000 26 C 6.220664 5.216810 3.247647 2.872899 3.476628 27 C 7.371406 6.079205 4.539838 3.811630 4.362958 28 C 7.902308 7.129029 5.443079 4.502227 5.651655 29 C 7.418868 7.432006 5.361281 4.452031 6.178040 30 C 6.272675 6.749545 4.319713 3.672929 5.592275 31 C 5.595358 5.631833 3.109767 2.786180 4.286172 32 H 4.840785 5.351999 2.477465 2.678460 4.170305 33 H 6.133208 7.282822 4.692482 4.154332 6.337849 34 H 8.099752 8.382799 6.324730 5.341767 7.242017 35 H 8.881544 7.902646 6.451136 5.419296 6.431975 36 H 8.039997 6.169466 5.077047 4.389335 4.321854 37 H 5.635154 4.496279 2.310464 3.155304 2.457148 26 27 28 29 30 26 C 0.000000 27 C 1.402104 0.000000 28 C 2.438183 1.397391 0.000000 29 C 2.829610 2.423986 1.395138 0.000000 30 C 2.443191 2.784509 2.407536 1.396352 0.000000 31 C 1.404311 2.400483 2.775634 2.418282 1.395149 32 H 2.156238 3.389980 3.864564 3.400039 2.148922 33 H 3.421738 3.871756 3.397001 2.158657 1.087323 34 H 3.916307 3.410058 2.159194 1.086699 2.160236 35 H 3.415895 2.151489 1.087201 2.156162 3.396274 36 H 2.160879 1.085541 2.143031 3.397539 3.869828 37 H 2.120633 3.388471 4.529549 4.768413 3.967468 31 32 33 34 35 31 C 0.000000 32 H 1.089074 0.000000 33 H 2.152499 2.466706 0.000000 34 H 3.405445 4.298641 2.493370 0.000000 35 H 3.862769 4.951689 4.301081 2.490164 0.000000 36 H 3.392913 4.299061 4.957120 4.293106 2.454968 37 H 2.589960 2.352250 4.638648 5.831003 5.482696 36 37 36 H 0.000000 37 H 3.767136 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136462 -1.249593 -0.918874 2 6 0 -1.837814 -2.617820 -1.017619 3 1 0 -2.744954 -2.547068 -1.627845 4 1 0 -1.168032 -3.346193 -1.488109 5 1 0 -2.124396 -3.021554 -0.041584 6 6 0 0.205248 -1.362736 -0.130746 7 6 0 0.007306 -1.670298 1.359674 8 1 0 0.979792 -1.790255 1.842742 9 1 0 -0.539752 -0.861666 1.860141 10 1 0 -0.555645 -2.597372 1.508699 11 6 0 1.059977 -0.098351 -0.322519 12 6 0 2.528463 -0.304930 0.068833 13 7 0 3.352753 0.792249 0.018085 14 6 0 4.757600 0.634987 0.365242 15 1 0 4.931757 -0.405483 0.635942 16 1 0 5.397693 0.904857 -0.485615 17 1 0 5.019961 1.284255 1.211432 18 6 0 2.961911 2.133360 -0.376629 19 1 0 1.906338 2.182159 -0.637302 20 1 0 3.147578 2.844386 0.440575 21 1 0 3.546768 2.462686 -1.246969 22 8 0 2.967306 -1.415998 0.356373 23 1 0 1.035620 0.210069 -1.377401 24 1 0 0.625476 0.733614 0.248921 25 1 0 0.759805 -2.197562 -0.576912 26 6 0 -2.036669 -0.140912 -0.384901 27 6 0 -3.012434 -0.348337 0.600367 28 6 0 -3.801310 0.705509 1.069179 29 6 0 -3.632640 1.994668 0.563186 30 6 0 -2.666317 2.219498 -0.419397 31 6 0 -1.883358 1.162554 -0.884462 32 1 0 -1.145740 1.349167 -1.663677 33 1 0 -2.525699 3.216266 -0.830435 34 1 0 -4.247922 2.813216 0.926949 35 1 0 -4.553207 0.512920 1.830473 36 1 0 -3.166692 -1.340620 1.012649 37 1 0 -0.867477 -0.969166 -1.948253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8471593 0.2902358 0.2409067 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1106.4083841045 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.63D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000315 -0.001026 -0.000315 Ang= 0.13 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001028 0.001983 0.000720 Ang= -0.27 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -676.129521396 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195965 -0.000588838 0.003172158 2 6 0.001161482 0.000207459 -0.001161850 3 1 0.000017884 -0.000182500 0.000176212 4 1 -0.000066253 0.000135759 0.000233802 5 1 0.000020646 -0.000117543 -0.000122327 6 6 -0.000087435 0.000131705 -0.000151624 7 6 -0.000591419 -0.000445273 -0.000524255 8 1 -0.000122210 -0.000152624 0.000333237 9 1 -0.000891320 0.000266478 0.000161697 10 1 -0.000301656 -0.000107966 0.000281299 11 6 -0.002204360 -0.002142712 0.000161770 12 6 0.002266160 0.005538613 0.000928252 13 7 -0.001241328 -0.001523151 -0.003116611 14 6 -0.000307649 0.000099247 -0.000284652 15 1 0.000284176 0.000053236 -0.000215593 16 1 -0.000025428 0.000073857 0.000025035 17 1 0.000165207 -0.000050555 -0.000124184 18 6 -0.000188663 -0.000811111 -0.000109530 19 1 -0.000170698 0.000053359 -0.000137684 20 1 0.000232631 -0.000042947 -0.000280910 21 1 0.000008683 0.000050361 -0.000006023 22 8 -0.000825074 -0.001815141 0.002045292 23 1 -0.000213195 0.000092661 -0.000235045 24 1 -0.000715443 0.001354694 0.000498741 25 1 -0.000323645 -0.000269799 -0.000368707 26 6 0.002144547 0.001739611 -0.001660693 27 6 0.000219605 -0.000645956 -0.000177591 28 6 -0.000122445 0.000297319 0.000051081 29 6 -0.000465440 0.000399386 -0.000064996 30 6 -0.000086389 -0.000187345 0.000077241 31 6 0.002232341 -0.000477925 -0.000083361 32 1 0.000609981 -0.000693533 0.000815491 33 1 0.000140554 -0.000092798 0.000084055 34 1 0.000087871 0.000022247 0.000057272 35 1 -0.000046050 -0.000050196 -0.000116120 36 1 -0.000031411 0.000464330 0.000177232 37 1 -0.000368294 -0.000582409 -0.000338112 ------------------------------------------------------------------- Cartesian Forces: Max 0.005538613 RMS 0.000980309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005295308 RMS 0.001034866 Search for a local minimum. Step number 7 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00230 0.00230 0.00231 0.00231 Eigenvalues --- 0.00237 0.00237 0.00238 0.00242 0.00469 Eigenvalues --- 0.01214 0.01708 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01804 0.02271 Eigenvalues --- 0.03474 0.03930 0.04071 0.04674 0.04984 Eigenvalues --- 0.05102 0.05243 0.05283 0.05377 0.05556 Eigenvalues --- 0.05574 0.06089 0.06880 0.07035 0.07069 Eigenvalues --- 0.07263 0.09371 0.12886 0.14225 0.15434 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 0.16010 0.16022 0.16062 0.16178 Eigenvalues --- 0.16589 0.17610 0.18360 0.19508 0.21969 Eigenvalues --- 0.21990 0.22354 0.22697 0.23847 0.24960 Eigenvalues --- 0.25093 0.25365 0.26751 0.28112 0.28495 Eigenvalues --- 0.28516 0.28519 0.28680 0.30183 0.30350 Eigenvalues --- 0.34373 0.34454 0.34694 0.34742 0.34788 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 --- 0.34848 0.37347 0.38143 0.40142 0.41653 Eigenvalues --- 0.41769 0.41796 0.44167 0.68481 0.77028 RFO step: Lambda=-2.30672766D-03 EMin= 1.47683837D-03 Quartic linear search produced a step of 0.00845. Iteration 1 RMS(Cart)= 0.14161585 RMS(Int)= 0.00620193 Iteration 2 RMS(Cart)= 0.01111034 RMS(Int)= 0.00047761 Iteration 3 RMS(Cart)= 0.00006360 RMS(Int)= 0.00047658 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91146 -0.00077 0.00000 -0.00207 -0.00208 2.90938 R2 2.94829 0.00530 0.00003 0.03211 0.03214 2.98044 R3 2.88124 0.00217 0.00002 0.02052 0.02054 2.90178 R4 2.07923 -0.00044 -0.00001 -0.00433 -0.00434 2.07489 R5 2.07034 0.00003 0.00000 -0.00099 -0.00100 2.06934 R6 2.07052 0.00020 0.00000 0.00181 0.00181 2.07233 R7 2.06817 0.00001 0.00000 -0.00344 -0.00344 2.06473 R8 2.90006 0.00134 0.00001 0.01313 0.01315 2.91320 R9 2.90675 0.00110 0.00001 0.00787 0.00787 2.91462 R10 2.07313 -0.00019 0.00000 -0.00189 -0.00190 2.07124 R11 2.06445 0.00003 0.00000 0.00140 0.00140 2.06585 R12 2.07321 -0.00066 -0.00001 -0.00571 -0.00572 2.06750 R13 2.06887 0.00027 0.00000 -0.00087 -0.00087 2.06800 R14 2.89830 0.00052 0.00001 0.00506 0.00506 2.90337 R15 2.07740 0.00002 0.00000 -0.00018 -0.00018 2.07723 R16 2.07655 -0.00160 0.00000 -0.00568 -0.00568 2.07087 R17 2.59508 0.00450 0.00004 0.03562 0.03566 2.63074 R18 2.32193 0.00139 0.00001 0.00326 0.00326 2.32519 R19 2.75073 0.00013 0.00001 0.00430 0.00431 2.75504 R20 2.74312 0.00047 0.00001 0.00762 0.00763 2.75075 R21 2.05814 -0.00033 0.00000 -0.00117 -0.00117 2.05697 R22 2.07570 0.00004 0.00000 -0.00044 -0.00044 2.07526 R23 2.07562 0.00005 0.00000 -0.00051 -0.00051 2.07511 R24 2.05674 -0.00021 0.00000 0.00062 0.00062 2.05736 R25 2.07685 0.00012 0.00000 0.00019 0.00019 2.07705 R26 2.07698 0.00005 0.00000 -0.00012 -0.00012 2.07686 R27 2.64959 0.00009 0.00001 0.00581 0.00582 2.65541 R28 2.65376 0.00074 0.00001 0.00457 0.00461 2.65837 R29 2.64069 -0.00053 0.00000 -0.00016 -0.00018 2.64050 R30 2.05138 0.00016 0.00000 -0.00358 -0.00358 2.04779 R31 2.63643 -0.00045 0.00000 -0.00382 -0.00386 2.63257 R32 2.05451 -0.00004 0.00000 -0.00012 -0.00012 2.05439 R33 2.63872 -0.00057 0.00000 -0.00410 -0.00410 2.63462 R34 2.05356 0.00001 0.00000 0.00013 0.00013 2.05370 R35 2.63645 -0.00008 0.00000 0.00066 0.00069 2.63714 R36 2.05474 -0.00002 0.00000 -0.00006 -0.00006 2.05468 R37 2.05805 -0.00110 0.00000 -0.00316 -0.00316 2.05489 A1 1.93848 -0.00184 0.00005 0.02896 0.02871 1.96719 A2 1.98170 -0.00293 0.00003 0.01176 0.01128 1.99298 A3 1.85216 0.00114 0.00001 -0.00130 -0.00093 1.85123 A4 1.96445 0.00522 -0.00003 0.00491 0.00414 1.96859 A5 1.85547 -0.00080 -0.00004 -0.02702 -0.02707 1.82840 A6 1.86154 -0.00087 -0.00003 -0.02346 -0.02356 1.83798 A7 1.93400 0.00019 0.00000 0.00148 0.00145 1.93546 A8 1.91730 0.00035 0.00001 0.00807 0.00807 1.92536 A9 1.97105 -0.00037 0.00000 -0.00453 -0.00454 1.96651 A10 1.88590 -0.00011 0.00001 0.00344 0.00341 1.88931 A11 1.87942 -0.00005 -0.00001 -0.00438 -0.00440 1.87502 A12 1.87318 -0.00001 -0.00001 -0.00412 -0.00411 1.86906 A13 1.97600 0.00062 0.00005 0.04193 0.04199 2.01799 A14 1.93400 0.00240 -0.00002 -0.00482 -0.00445 1.92955 A15 1.85924 -0.00106 0.00006 0.02479 0.02504 1.88427 A16 1.93638 -0.00171 -0.00004 -0.02597 -0.02629 1.91008 A17 1.88354 0.00015 -0.00004 -0.02651 -0.02755 1.85598 A18 1.86912 -0.00050 -0.00001 -0.01084 -0.01147 1.85765 A19 1.91413 0.00018 0.00000 -0.00013 -0.00012 1.91401 A20 1.93866 0.00072 0.00003 0.01701 0.01695 1.95562 A21 1.94790 0.00019 0.00000 0.00453 0.00444 1.95234 A22 1.89980 -0.00050 -0.00002 -0.01163 -0.01165 1.88815 A23 1.88027 -0.00040 -0.00002 -0.01425 -0.01426 1.86601 A24 1.88141 -0.00026 0.00000 0.00315 0.00300 1.88441 A25 1.97090 0.00066 -0.00002 -0.00439 -0.00443 1.96647 A26 1.91552 0.00023 0.00001 0.00873 0.00874 1.92426 A27 1.91537 -0.00028 -0.00001 -0.00583 -0.00584 1.90953 A28 1.87953 -0.00064 0.00002 0.00791 0.00792 1.88746 A29 1.92610 -0.00012 0.00000 0.00173 0.00170 1.92781 A30 1.85234 0.00011 -0.00002 -0.00801 -0.00801 1.84433 A31 2.04617 0.00037 0.00002 0.01525 0.01177 2.05794 A32 2.12172 -0.00156 -0.00002 -0.01262 -0.01609 2.10563 A33 2.11382 0.00128 -0.00001 0.00525 0.00168 2.11550 A34 2.07622 0.00087 0.00001 0.00589 0.00580 2.08202 A35 2.19763 -0.00005 -0.00001 -0.00685 -0.00695 2.19068 A36 2.00923 -0.00083 0.00000 0.00062 0.00054 2.00977 A37 1.89317 -0.00006 0.00000 0.00049 0.00049 1.89366 A38 1.92957 0.00003 0.00000 -0.00121 -0.00122 1.92836 A39 1.92880 -0.00018 -0.00001 -0.00477 -0.00478 1.92402 A40 1.91141 -0.00004 0.00000 0.00105 0.00105 1.91246 A41 1.91244 0.00021 0.00000 0.00294 0.00294 1.91538 A42 1.88846 0.00004 0.00000 0.00158 0.00157 1.89003 A43 1.94731 -0.00001 0.00000 -0.00334 -0.00335 1.94396 A44 1.92841 0.00054 0.00000 0.00446 0.00446 1.93288 A45 1.92717 -0.00014 0.00000 -0.00019 -0.00019 1.92697 A46 1.88907 -0.00018 0.00000 0.00110 0.00110 1.89017 A47 1.88914 -0.00004 0.00000 -0.00186 -0.00187 1.88727 A48 1.88080 -0.00018 0.00000 -0.00016 -0.00016 1.88065 A49 2.15246 -0.00335 0.00002 0.00714 0.00711 2.15958 A50 2.07818 0.00430 -0.00002 -0.00057 -0.00064 2.07754 A51 2.05247 -0.00094 -0.00001 -0.00667 -0.00662 2.04586 A52 2.11421 0.00061 0.00000 0.00182 0.00182 2.11603 A53 2.09556 -0.00072 -0.00001 -0.00457 -0.00460 2.09096 A54 2.07342 0.00011 0.00001 0.00275 0.00274 2.07616 A55 2.10242 -0.00002 0.00000 0.00008 0.00006 2.10248 A56 2.08490 0.00009 0.00001 0.00332 0.00333 2.08823 A57 2.09585 -0.00007 -0.00001 -0.00341 -0.00341 2.09244 A58 2.08020 0.00009 0.00001 0.00288 0.00289 2.08309 A59 2.10153 -0.00007 0.00000 -0.00187 -0.00188 2.09965 A60 2.10145 -0.00002 0.00000 -0.00104 -0.00105 2.10040 A61 2.09550 0.00000 0.00000 -0.00194 -0.00188 2.09362 A62 2.09799 -0.00016 -0.00001 -0.00348 -0.00351 2.09448 A63 2.08967 0.00015 0.00001 0.00542 0.00540 2.09507 A64 2.12155 0.00027 0.00000 0.00382 0.00370 2.12526 A65 2.08003 -0.00005 -0.00002 -0.01169 -0.01197 2.06806 A66 2.08149 -0.00021 0.00002 0.00840 0.00815 2.08964 D1 -3.07599 0.00131 -0.00006 -0.00909 -0.00903 -3.08502 D2 -0.99343 0.00151 -0.00005 0.00127 0.00136 -0.99207 D3 1.09698 0.00149 -0.00005 -0.00134 -0.00127 1.09571 D4 0.97250 -0.00185 -0.00009 -0.05033 -0.05058 0.92191 D5 3.05506 -0.00165 -0.00007 -0.03997 -0.04019 3.01487 D6 -1.13771 -0.00167 -0.00008 -0.04258 -0.04283 -1.18054 D7 -1.06666 0.00008 -0.00008 -0.02730 -0.02735 -1.09401 D8 1.01591 0.00028 -0.00006 -0.01695 -0.01696 0.99895 D9 3.10632 0.00026 -0.00007 -0.01956 -0.01959 3.08673 D10 -1.19324 0.00048 -0.00006 -0.02109 -0.02151 -1.21475 D11 2.90143 0.00038 -0.00003 -0.01494 -0.01525 2.88618 D12 0.87420 0.00034 -0.00004 -0.01367 -0.01353 0.86066 D13 1.05074 -0.00074 -0.00001 0.02324 0.02305 1.07379 D14 -1.13777 -0.00084 0.00002 0.02938 0.02931 -1.10846 D15 3.11818 -0.00088 0.00001 0.03065 0.03102 -3.13398 D16 3.08267 0.00051 -0.00007 -0.01892 -0.01908 3.06359 D17 0.89416 0.00040 -0.00004 -0.01278 -0.01282 0.88134 D18 -1.13308 0.00036 -0.00006 -0.01151 -0.01110 -1.14418 D19 0.62186 0.00075 0.00046 0.20259 0.20302 0.82488 D20 -2.53236 0.00132 0.00041 0.19250 0.19286 -2.33950 D21 -1.59936 0.00128 0.00039 0.14821 0.14869 -1.45068 D22 1.52960 0.00186 0.00034 0.13812 0.13853 1.66813 D23 2.65553 -0.00002 0.00047 0.19256 0.19300 2.84853 D24 -0.49870 0.00055 0.00042 0.18247 0.18285 -0.31585 D25 3.08848 -0.00122 -0.00001 -0.01494 -0.01504 3.07344 D26 -1.09393 -0.00126 -0.00001 -0.01866 -0.01880 -1.11273 D27 1.00620 -0.00096 0.00001 0.00006 0.00003 1.00623 D28 -1.00747 0.00110 -0.00003 -0.00965 -0.01002 -1.01750 D29 1.09330 0.00106 -0.00003 -0.01337 -0.01378 1.07951 D30 -3.08975 0.00136 -0.00001 0.00535 0.00504 -3.08471 D31 1.03518 -0.00037 -0.00008 -0.05302 -0.05267 0.98250 D32 3.13595 -0.00041 -0.00009 -0.05673 -0.05644 3.07951 D33 -1.04710 -0.00011 -0.00006 -0.03802 -0.03761 -1.08471 D34 -2.84635 0.00081 -0.00014 -0.04502 -0.04519 -2.89154 D35 -0.74919 0.00060 -0.00011 -0.03178 -0.03192 -0.78111 D36 1.27999 0.00071 -0.00013 -0.03979 -0.03997 1.24002 D37 1.22622 -0.00052 -0.00016 -0.07668 -0.07681 1.14941 D38 -2.95981 -0.00073 -0.00013 -0.06343 -0.06354 -3.02335 D39 -0.93062 -0.00062 -0.00015 -0.07145 -0.07159 -1.00221 D40 -0.82524 0.00053 -0.00009 -0.02420 -0.02427 -0.84951 D41 1.27191 0.00032 -0.00006 -0.01096 -0.01100 1.26091 D42 -2.98209 0.00043 -0.00008 -0.01897 -0.01905 -3.00113 D43 -3.06705 0.00111 -0.00020 0.11411 0.11352 -2.95353 D44 0.13211 -0.00059 0.00024 -0.04076 -0.04012 0.09200 D45 1.09848 0.00085 -0.00023 0.10047 0.09985 1.19833 D46 -1.98555 -0.00085 0.00022 -0.05440 -0.05379 -2.03934 D47 -0.91614 0.00113 -0.00022 0.10464 0.10402 -0.81212 D48 2.28302 -0.00057 0.00022 -0.05023 -0.04962 2.23340 D49 -3.12797 -0.00046 0.00011 -0.04945 -0.04978 3.10543 D50 -0.00312 -0.00041 -0.00001 -0.07528 -0.07572 -0.07884 D51 -0.04367 0.00114 -0.00033 0.10405 0.10416 0.06048 D52 3.08117 0.00118 -0.00045 0.07822 0.07822 -3.12379 D53 -0.00856 0.00005 -0.00006 -0.01871 -0.01882 -0.02739 D54 2.08747 -0.00001 -0.00006 -0.01785 -0.01796 2.06951 D55 -2.10540 -0.00006 -0.00006 -0.01974 -0.01985 -2.12525 D56 -3.13518 0.00001 0.00005 0.00448 0.00458 -3.13060 D57 -1.03914 -0.00006 0.00005 0.00534 0.00544 -1.03370 D58 1.05118 -0.00011 0.00005 0.00345 0.00355 1.05472 D59 0.00134 -0.00011 0.00002 0.00262 0.00260 0.00395 D60 2.10381 0.00002 0.00002 0.00481 0.00478 2.10859 D61 -2.10037 0.00005 0.00003 0.00733 0.00730 -2.09307 D62 3.12675 -0.00005 -0.00010 -0.02229 -0.02234 3.10441 D63 -1.05397 0.00008 -0.00009 -0.02011 -0.02016 -1.07412 D64 1.02504 0.00011 -0.00009 -0.01759 -0.01764 1.00740 D65 3.12698 0.00017 -0.00004 -0.01604 -0.01603 3.11095 D66 -0.01531 0.00022 -0.00006 -0.02483 -0.02485 -0.04016 D67 -0.00215 -0.00043 0.00001 -0.00613 -0.00609 -0.00824 D68 3.13875 -0.00038 -0.00001 -0.01492 -0.01490 3.12384 D69 -3.12588 -0.00015 0.00004 0.01442 0.01439 -3.11149 D70 0.03159 0.00003 -0.00003 -0.02448 -0.02437 0.00722 D71 0.00380 0.00036 -0.00001 0.00501 0.00499 0.00879 D72 -3.12192 0.00055 -0.00008 -0.03390 -0.03377 3.12750 D73 -0.00035 0.00020 0.00000 0.00482 0.00481 0.00446 D74 3.13655 0.00016 0.00000 0.00199 0.00196 3.13851 D75 -3.14126 0.00015 0.00002 0.01350 0.01356 -3.12770 D76 -0.00436 0.00011 0.00001 0.01067 0.01071 0.00635 D77 0.00130 0.00010 -0.00001 -0.00210 -0.00212 -0.00082 D78 3.13947 -0.00012 -0.00001 -0.00887 -0.00887 3.13061 D79 -3.13557 0.00015 0.00000 0.00073 0.00071 -3.13486 D80 0.00260 -0.00007 -0.00001 -0.00604 -0.00603 -0.00343 D81 0.00031 -0.00017 0.00001 0.00096 0.00100 0.00131 D82 3.13398 -0.00027 0.00001 0.00176 0.00183 3.13581 D83 -3.13786 0.00005 0.00001 0.00774 0.00775 -3.13011 D84 -0.00419 -0.00005 0.00002 0.00853 0.00858 0.00439 D85 -0.00293 -0.00007 0.00000 -0.00252 -0.00256 -0.00549 D86 3.12277 -0.00026 0.00007 0.03624 0.03650 -3.12392 D87 -3.13664 0.00003 -0.00001 -0.00327 -0.00334 -3.13999 D88 -0.01094 -0.00015 0.00007 0.03549 0.03571 0.02477 Item Value Threshold Converged? Maximum Force 0.005295 0.000450 NO RMS Force 0.001035 0.000300 NO Maximum Displacement 0.546583 0.001800 NO RMS Displacement 0.144149 0.001200 NO Predicted change in Energy=-1.533388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007415 -0.083091 -0.059245 2 6 0 0.131818 0.251077 1.437168 3 1 0 1.185385 0.349997 1.718843 4 1 0 -0.374776 1.196654 1.664862 5 1 0 -0.309063 -0.512792 2.082087 6 6 0 -1.511052 -0.155072 -0.529765 7 6 0 -2.321253 -1.351374 0.007790 8 1 0 -3.360906 -1.268551 -0.319855 9 1 0 -1.926412 -2.307779 -0.347713 10 1 0 -2.333248 -1.376770 1.101768 11 6 0 -1.598696 -0.126043 -2.069348 12 6 0 -3.020843 0.158659 -2.576253 13 7 0 -3.275778 -0.015104 -3.933761 14 6 0 -4.625695 0.202535 -4.439566 15 1 0 -5.270903 0.460976 -3.601863 16 1 0 -4.633674 1.017761 -5.175323 17 1 0 -4.999268 -0.706848 -4.928736 18 6 0 -2.284567 -0.357497 -4.943286 19 1 0 -1.294199 -0.469479 -4.505204 20 1 0 -2.548687 -1.299324 -5.444562 21 1 0 -2.232326 0.427419 -5.710777 22 8 0 -3.925174 0.430369 -1.787369 23 1 0 -0.929946 0.646804 -2.474029 24 1 0 -1.231326 -1.076319 -2.472977 25 1 0 -2.020392 0.747522 -0.173079 26 6 0 0.816366 -1.297275 -0.512101 27 6 0 0.841849 -2.523000 0.174552 28 6 0 1.582523 -3.606696 -0.304443 29 6 0 2.321765 -3.492644 -1.479700 30 6 0 2.315593 -2.285076 -2.176465 31 6 0 1.574649 -1.205653 -1.693439 32 1 0 1.559208 -0.270736 -2.248534 33 1 0 2.893064 -2.182649 -3.092017 34 1 0 2.905044 -4.333972 -1.844420 35 1 0 1.586140 -4.542301 0.249181 36 1 0 0.286109 -2.634619 1.098122 37 1 0 0.414964 0.772628 -0.602299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539580 0.000000 3 H 2.184476 1.095048 0.000000 4 H 2.178359 1.096631 1.775907 0.000000 5 H 2.204754 1.092608 1.763441 1.760852 0.000000 6 C 1.577179 2.594765 3.547127 2.816856 2.897329 7 C 2.639485 3.260142 4.256627 3.609308 3.009125 8 H 3.566390 4.194702 5.238774 4.351243 3.956545 9 H 2.952118 3.737627 4.584507 4.328867 3.426620 10 H 2.903627 2.973034 3.967781 3.282560 2.409317 11 C 2.564085 3.928429 4.725264 4.146304 4.364304 12 C 3.933767 5.104445 6.014717 5.105503 5.431826 13 N 5.069387 6.366273 7.210215 6.420962 6.726033 14 C 6.371602 7.561237 8.468554 7.504841 7.853469 15 H 6.367924 7.390892 8.366952 7.228532 7.607586 16 H 6.984870 8.186744 9.046375 8.059675 8.585736 17 H 7.001401 8.232278 9.140961 8.275554 8.437258 18 C 5.395792 6.849779 7.544871 7.051972 7.299493 19 H 4.644530 6.153414 6.749714 6.456861 6.660689 20 H 6.077740 7.546328 8.244873 7.842175 7.892084 21 H 6.095134 7.530829 8.178386 7.644754 8.081563 22 O 4.312643 5.185458 6.198209 5.011030 5.379452 23 H 2.686074 4.072028 4.705625 4.212003 4.742189 24 H 2.882805 4.348492 5.044426 4.798104 4.681533 25 H 2.180585 2.733379 3.743582 2.507549 3.098841 26 C 1.535557 2.581791 2.797640 3.518191 2.934589 27 C 2.594044 3.129512 3.279780 4.187723 3.000704 28 C 3.873476 4.474390 4.461706 5.548095 4.341183 29 C 4.366672 5.226800 5.127175 6.256926 5.337331 30 C 3.837671 4.925371 4.836776 5.840918 5.307078 31 C 2.536467 3.742262 3.770311 4.566128 4.275866 32 H 2.698612 3.986745 4.033006 4.605236 4.722638 33 H 4.692401 5.836182 5.698670 6.687777 6.309786 34 H 5.453371 6.283493 6.131365 7.325306 6.352115 35 H 4.745429 5.148090 5.123971 6.227756 4.815421 36 H 2.817082 2.909639 3.178352 3.928947 2.413415 37 H 1.097984 2.124057 2.481909 2.437931 3.063079 6 7 8 9 10 6 C 0.000000 7 C 1.541600 0.000000 8 H 2.169299 1.093202 0.000000 9 H 2.199958 1.094072 1.771594 0.000000 10 H 2.197829 1.094338 1.757500 1.770109 0.000000 11 C 1.542349 2.517544 2.733393 2.798464 3.487099 12 C 2.562422 3.073582 2.691450 3.499642 4.044523 13 N 3.836800 4.269960 3.826054 4.465074 5.300853 14 C 5.011530 5.244432 4.553658 5.507365 6.201282 15 H 4.894260 5.001464 4.172640 5.425967 5.842197 16 H 5.719049 6.150184 5.515681 6.457113 7.101240 17 H 5.641192 5.653005 4.923568 5.743796 6.627476 18 C 4.485361 5.049980 4.833698 5.005114 6.130576 19 H 3.993743 4.711655 4.735709 4.589529 5.774160 20 H 5.151817 5.457342 5.188763 5.232789 6.550331 21 H 5.263308 5.989492 5.762989 6.028047 7.048123 22 O 2.784294 2.994957 2.314806 3.683085 3.761262 23 H 2.181937 3.476762 3.770758 3.774087 4.341708 24 H 2.168644 2.723565 3.034469 2.552722 3.752773 25 H 1.096052 2.128050 2.425505 3.061731 2.497145 26 C 2.592645 3.180859 4.181792 2.927622 3.539909 27 C 3.411640 3.377237 4.413755 2.825305 3.500687 28 C 4.640548 4.519229 5.468515 3.741882 4.720515 29 C 5.170324 5.324968 6.211649 4.553274 5.728005 30 C 4.678861 5.209904 6.058297 4.619464 5.760516 31 C 3.461128 4.253642 5.123514 3.909359 4.807715 32 H 3.520517 4.617007 5.378007 4.462310 5.253479 33 H 5.483834 6.122820 6.901637 5.547450 6.749192 34 H 6.220404 6.296091 7.140255 5.448721 6.698117 35 H 5.426521 5.050545 5.959405 4.205637 5.109705 36 H 3.468135 3.103849 4.144578 2.663177 2.905723 37 H 2.139025 3.517169 4.301556 3.877598 3.882837 11 12 13 14 15 11 C 0.000000 12 C 1.536395 0.000000 13 N 2.510168 1.392125 0.000000 14 C 3.858578 2.459555 1.457904 0.000000 15 H 4.022225 2.491192 2.077819 1.088500 0.000000 16 H 4.490709 3.177176 2.110017 1.098178 1.786575 17 H 4.480773 3.193344 2.106871 1.098099 1.788349 18 C 2.963698 2.532067 1.455635 2.459319 3.374539 19 H 2.478721 2.663965 2.111790 3.399232 4.182816 20 H 3.697450 3.252052 2.111966 2.753100 3.728895 21 H 3.737353 3.243336 2.107701 2.719331 3.698864 22 O 2.408652 1.230438 2.286298 2.752597 2.259272 23 H 1.099220 2.149554 2.841102 4.209426 4.488925 24 H 1.095856 2.176743 2.727608 4.126098 4.467196 25 H 2.129972 2.668877 4.037365 5.028671 4.733338 26 C 3.103115 4.593979 5.486106 6.876805 7.049320 27 C 4.091058 5.447809 6.334243 7.655891 7.780177 28 C 5.034877 6.366318 7.048018 8.375647 8.624870 29 C 5.201125 6.563376 7.031941 8.407281 8.819484 30 C 4.471526 5.882960 6.285243 7.713061 8.193136 31 C 3.372978 4.874347 5.473855 6.925928 7.299405 32 H 3.166291 4.611794 5.126638 6.578574 7.001236 33 H 5.044936 6.381381 6.592525 8.002295 8.596455 34 H 6.167733 7.472313 7.824354 9.166609 9.639826 35 H 5.917946 7.162848 7.850526 9.115082 9.321070 36 H 4.458510 5.677972 6.698413 7.927248 7.909042 37 H 2.648522 4.009766 5.033958 6.360650 6.436116 16 17 18 19 20 16 H 0.000000 17 H 1.780096 0.000000 18 C 2.731937 2.737126 0.000000 19 H 3.716590 3.736745 1.088708 0.000000 20 H 3.128665 2.573412 1.099125 1.773353 0.000000 21 H 2.530156 3.090973 1.099028 1.771416 1.775555 22 O 3.510731 3.509292 3.643094 3.888236 4.273361 23 H 4.599152 4.941390 2.990125 2.346154 3.902794 24 H 4.823258 4.512720 2.780008 2.121828 3.258141 25 H 5.650197 5.796996 4.903644 4.558042 5.679543 26 C 7.537106 7.326450 5.489478 4.591797 5.970993 27 C 8.434425 7.966217 6.376218 5.538932 6.675894 28 C 9.151622 8.550624 6.857882 5.980305 6.986536 29 C 9.076317 8.558857 6.560783 5.600750 6.652225 30 C 8.257978 7.973267 5.703712 4.663691 5.942506 31 C 7.457236 7.343864 5.116094 4.083902 5.575087 32 H 6.969800 7.098400 4.695084 3.643348 5.305411 33 H 8.440058 8.236530 5.793638 4.739749 5.993945 34 H 9.826914 9.227523 7.235150 6.296643 7.205088 35 H 9.951162 9.213529 7.710815 6.891183 7.748058 36 H 8.769280 8.244666 6.949264 6.211478 7.254364 37 H 6.816259 7.086664 5.235343 4.438100 6.043486 21 22 23 24 25 21 H 0.000000 22 O 4.273039 0.000000 23 H 3.495834 3.080541 0.000000 24 H 3.707637 3.161801 1.749281 0.000000 25 H 5.550988 2.516885 2.548251 3.039499 0.000000 26 C 6.268598 5.205119 3.267753 2.843748 3.513307 27 C 7.265853 5.941047 4.494653 3.660650 4.359999 28 C 7.749555 6.987968 5.395542 4.361547 5.653094 29 C 7.349058 7.383017 5.356991 4.410180 6.208107 30 C 6.366518 6.817052 4.383833 3.758942 5.657823 31 C 5.770527 5.738767 3.211529 2.915116 4.364712 32 H 5.181725 5.548212 2.662446 2.913146 4.261208 33 H 6.319808 7.417434 4.796157 4.314831 6.422472 34 H 8.000758 8.327910 6.317570 5.302541 7.271512 35 H 8.648693 7.697374 6.377568 5.230802 6.416198 36 H 7.879066 5.954420 5.000679 4.181346 4.286582 37 H 5.764014 4.512020 2.308244 3.102952 2.473018 26 27 28 29 30 26 C 0.000000 27 C 1.405185 0.000000 28 C 2.442037 1.397294 0.000000 29 C 2.832335 2.422171 1.393095 0.000000 30 C 2.448171 2.784925 2.405938 1.394181 0.000000 31 C 1.406751 2.400373 2.773875 2.415408 1.395516 32 H 2.149604 3.385062 3.861173 3.399013 2.152876 33 H 3.428196 3.872182 3.393522 2.154538 1.087290 34 H 3.919080 3.407733 2.156275 1.086769 2.157703 35 H 3.420862 2.153396 1.087138 2.152197 3.392775 36 H 2.159277 1.083645 2.143084 3.394888 3.868320 37 H 2.110393 3.412755 4.542069 4.753764 3.929369 31 32 33 34 35 31 C 0.000000 32 H 1.087400 0.000000 33 H 2.156098 2.479122 0.000000 34 H 3.402811 4.299357 2.486932 0.000000 35 H 3.860975 4.948290 4.294137 2.483159 0.000000 36 H 3.390441 4.290551 4.955578 4.290125 2.459680 37 H 2.539498 2.260087 4.590570 5.815559 5.508642 36 37 36 H 0.000000 37 H 3.810167 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179471 -1.312908 -0.889911 2 6 0 -1.897264 -2.672131 -0.977060 3 1 0 -2.833336 -2.584154 -1.538451 4 1 0 -1.260563 -3.407117 -1.484018 5 1 0 -2.142169 -3.082841 0.005351 6 6 0 0.215236 -1.406538 -0.159487 7 6 0 0.157002 -1.687606 1.355154 8 1 0 1.171027 -1.801405 1.747448 9 1 0 -0.332768 -0.878115 1.904556 10 1 0 -0.376351 -2.617089 1.576901 11 6 0 1.046212 -0.132262 -0.413528 12 6 0 2.524713 -0.303719 -0.032545 13 7 0 3.325192 0.834744 0.001315 14 6 0 4.721357 0.713310 0.403137 15 1 0 4.918743 -0.326844 0.656020 16 1 0 5.385081 1.025616 -0.414133 17 1 0 4.922943 1.351416 1.273772 18 6 0 2.906665 2.174546 -0.384221 19 1 0 1.867156 2.188013 -0.707524 20 1 0 3.015536 2.873597 0.456940 21 1 0 3.527043 2.546611 -1.211603 22 8 0 2.956117 -1.397470 0.330191 23 1 0 0.996656 0.148984 -1.475004 24 1 0 0.603929 0.706441 0.135893 25 1 0 0.775459 -2.236192 -0.605754 26 6 0 -2.056087 -0.171635 -0.354211 27 6 0 -2.860068 -0.277860 0.793340 28 6 0 -3.610287 0.806593 1.255471 29 6 0 -3.581145 2.024627 0.580002 30 6 0 -2.794185 2.153208 -0.563633 31 6 0 -2.047282 1.066862 -1.021293 32 1 0 -1.421924 1.176075 -1.904151 33 1 0 -2.767765 3.097410 -1.102135 34 1 0 -4.173607 2.863308 0.935912 35 1 0 -4.225809 0.694785 2.144572 36 1 0 -2.910985 -1.217810 1.330172 37 1 0 -0.935949 -1.031066 -1.922786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8126989 0.2922124 0.2430295 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1102.9572225341 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.66D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.010822 -0.008669 -0.004097 Ang= 1.66 deg. 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) = -676.127986220 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004082598 -0.003159919 -0.004983840 2 6 -0.001413366 -0.002085310 -0.001140790 3 1 0.000315584 0.000313869 -0.000383163 4 1 0.000288986 -0.000183409 -0.000615643 5 1 -0.000693839 -0.002025068 0.000887781 6 6 -0.001497961 -0.003442952 -0.000824424 7 6 0.001308165 0.000591576 0.002716054 8 1 0.001728216 0.000699523 0.000300421 9 1 0.001744467 -0.001018781 -0.000342609 10 1 0.001524595 -0.000107875 0.001556767 11 6 0.000320090 0.003679229 -0.001989289 12 6 -0.006296935 -0.013989146 -0.004159635 13 7 0.003951874 0.003710369 0.007880326 14 6 0.002540437 -0.000286101 0.001117393 15 1 -0.000221155 -0.000175320 0.000407710 16 1 -0.000271803 0.000178757 -0.000223041 17 1 -0.000308130 0.000035079 0.000066512 18 6 -0.000917310 0.001881308 0.001870697 19 1 -0.000100254 -0.000018779 0.000025481 20 1 -0.000306646 0.000026895 0.000369315 21 1 0.000102210 0.000022046 -0.000253909 22 8 0.001308471 0.006942564 -0.006121562 23 1 0.000647969 0.000617641 0.000211137 24 1 -0.001154538 -0.000428277 -0.000669706 25 1 0.002836136 0.001718793 0.001528937 26 6 0.000338346 0.001175568 -0.000677148 27 6 0.000260125 0.002453534 -0.000244095 28 6 -0.000727363 0.000702120 0.001954529 29 6 0.001196836 -0.000688755 -0.000772401 30 6 0.000014788 0.001076347 -0.000082623 31 6 -0.002530398 -0.000349460 0.001091001 32 1 0.001931262 0.000423493 -0.000226446 33 1 -0.000181643 0.000481828 -0.000005133 34 1 -0.000208826 -0.000140267 -0.000189449 35 1 -0.000318523 0.000151399 0.000255945 36 1 -0.001419444 0.000029932 0.001517413 37 1 0.000292172 0.001187547 0.000147486 ------------------------------------------------------------------- Cartesian Forces: Max 0.013989146 RMS 0.002360552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012432607 RMS 0.002133640 Search for a local minimum. Step number 8 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 DE= 1.54D-03 DEPred=-1.53D-03 R=-1.00D+00 Trust test=-1.00D+00 RLast= 5.63D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70854. Iteration 1 RMS(Cart)= 0.10149729 RMS(Int)= 0.00314178 Iteration 2 RMS(Cart)= 0.00550592 RMS(Int)= 0.00009839 Iteration 3 RMS(Cart)= 0.00001501 RMS(Int)= 0.00009809 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90938 -0.00221 0.00147 0.00000 0.00147 2.91086 R2 2.98044 -0.00769 -0.02277 0.00000 -0.02277 2.95766 R3 2.90178 -0.00590 -0.01455 0.00000 -0.01455 2.88723 R4 2.07489 0.00096 0.00307 0.00000 0.00307 2.07796 R5 2.06934 0.00023 0.00071 0.00000 0.00071 2.07005 R6 2.07233 -0.00042 -0.00129 0.00000 -0.00129 2.07105 R7 2.06473 0.00223 0.00244 0.00000 0.00244 2.06717 R8 2.91320 -0.00195 -0.00931 0.00000 -0.00931 2.90389 R9 2.91462 0.00160 -0.00558 0.00000 -0.00558 2.90904 R10 2.07124 0.00060 0.00134 0.00000 0.00134 2.07258 R11 2.06585 -0.00168 -0.00099 0.00000 -0.00099 2.06486 R12 2.06750 0.00163 0.00405 0.00000 0.00405 2.07155 R13 2.06800 0.00154 0.00062 0.00000 0.00062 2.06862 R14 2.90337 -0.00019 -0.00359 0.00000 -0.00359 2.89978 R15 2.07723 0.00075 0.00013 0.00000 0.00013 2.07735 R16 2.07087 0.00023 0.00403 0.00000 0.00403 2.07489 R17 2.63074 -0.01243 -0.02526 0.00000 -0.02526 2.60547 R18 2.32519 -0.00336 -0.00231 0.00000 -0.00231 2.32288 R19 2.75504 -0.00213 -0.00305 0.00000 -0.00305 2.75199 R20 2.75075 -0.00265 -0.00541 0.00000 -0.00541 2.74535 R21 2.05697 0.00039 0.00083 0.00000 0.00083 2.05780 R22 2.07526 0.00029 0.00031 0.00000 0.00031 2.07557 R23 2.07511 0.00005 0.00036 0.00000 0.00036 2.07547 R24 2.05736 -0.00007 -0.00044 0.00000 -0.00044 2.05692 R25 2.07705 -0.00012 -0.00014 0.00000 -0.00014 2.07691 R26 2.07686 0.00020 0.00009 0.00000 0.00009 2.07695 R27 2.65541 -0.00238 -0.00413 0.00000 -0.00413 2.65129 R28 2.65837 -0.00165 -0.00327 0.00000 -0.00327 2.65510 R29 2.64050 -0.00118 0.00013 0.00000 0.00013 2.64064 R30 2.04779 0.00202 0.00254 0.00000 0.00254 2.05033 R31 2.63257 0.00196 0.00273 0.00000 0.00274 2.63531 R32 2.05439 0.00000 0.00008 0.00000 0.00008 2.05448 R33 2.63462 0.00140 0.00291 0.00000 0.00291 2.63753 R34 2.05370 0.00006 -0.00009 0.00000 -0.00009 2.05360 R35 2.63714 -0.00059 -0.00049 0.00000 -0.00050 2.63665 R36 2.05468 -0.00005 0.00004 0.00000 0.00004 2.05472 R37 2.05489 0.00045 0.00224 0.00000 0.00224 2.05713 A1 1.96719 -0.00347 -0.02034 0.00000 -0.02028 1.94691 A2 1.99298 -0.00341 -0.00800 0.00000 -0.00789 1.98509 A3 1.85123 0.00192 0.00066 0.00000 0.00058 1.85182 A4 1.96859 0.00498 -0.00293 0.00000 -0.00278 1.96581 A5 1.82840 0.00023 0.01918 0.00000 0.01918 1.84759 A6 1.83798 0.00021 0.01669 0.00000 0.01671 1.85469 A7 1.93546 -0.00038 -0.00103 0.00000 -0.00102 1.93443 A8 1.92536 -0.00050 -0.00572 0.00000 -0.00571 1.91965 A9 1.96651 -0.00049 0.00321 0.00000 0.00321 1.96973 A10 1.88931 0.00027 -0.00242 0.00000 -0.00241 1.88690 A11 1.87502 0.00048 0.00311 0.00000 0.00312 1.87814 A12 1.86906 0.00071 0.00291 0.00000 0.00291 1.87198 A13 2.01799 -0.00628 -0.02975 0.00000 -0.02976 1.98824 A14 1.92955 0.00025 0.00315 0.00000 0.00307 1.93263 A15 1.88427 -0.00036 -0.01774 0.00000 -0.01778 1.86649 A16 1.91008 0.00580 0.01863 0.00000 0.01869 1.92878 A17 1.85598 0.00183 0.01952 0.00000 0.01973 1.87572 A18 1.85765 -0.00096 0.00813 0.00000 0.00826 1.86591 A19 1.91401 -0.00050 0.00009 0.00000 0.00009 1.91410 A20 1.95562 -0.00110 -0.01201 0.00000 -0.01199 1.94362 A21 1.95234 -0.00089 -0.00315 0.00000 -0.00313 1.94921 A22 1.88815 0.00118 0.00825 0.00000 0.00825 1.89640 A23 1.86601 0.00111 0.01010 0.00000 0.01010 1.87612 A24 1.88441 0.00037 -0.00212 0.00000 -0.00209 1.88232 A25 1.96647 0.00729 0.00314 0.00000 0.00314 1.96961 A26 1.92426 -0.00218 -0.00619 0.00000 -0.00619 1.91807 A27 1.90953 -0.00164 0.00414 0.00000 0.00414 1.91367 A28 1.88746 -0.00294 -0.00561 0.00000 -0.00561 1.88184 A29 1.92781 -0.00217 -0.00121 0.00000 -0.00120 1.92660 A30 1.84433 0.00121 0.00568 0.00000 0.00567 1.85000 A31 2.05794 -0.00453 -0.00834 0.00000 -0.00762 2.05032 A32 2.10563 0.00724 0.01140 0.00000 0.01212 2.11776 A33 2.11550 -0.00228 -0.00119 0.00000 -0.00047 2.11503 A34 2.08202 -0.00126 -0.00411 0.00000 -0.00409 2.07792 A35 2.19068 -0.00003 0.00492 0.00000 0.00494 2.19562 A36 2.00977 0.00128 -0.00038 0.00000 -0.00036 2.00941 A37 1.89366 -0.00031 -0.00035 0.00000 -0.00035 1.89331 A38 1.92836 0.00045 0.00086 0.00000 0.00086 1.92922 A39 1.92402 0.00031 0.00339 0.00000 0.00339 1.92741 A40 1.91246 0.00001 -0.00074 0.00000 -0.00074 1.91171 A41 1.91538 -0.00024 -0.00208 0.00000 -0.00208 1.91329 A42 1.89003 -0.00022 -0.00111 0.00000 -0.00111 1.88892 A43 1.94396 -0.00001 0.00237 0.00000 0.00237 1.94634 A44 1.93288 -0.00074 -0.00316 0.00000 -0.00316 1.92971 A45 1.92697 0.00045 0.00014 0.00000 0.00014 1.92711 A46 1.89017 0.00022 -0.00078 0.00000 -0.00078 1.88939 A47 1.88727 -0.00003 0.00132 0.00000 0.00132 1.88860 A48 1.88065 0.00014 0.00011 0.00000 0.00011 1.88076 A49 2.15958 -0.00646 -0.00504 0.00000 -0.00503 2.15455 A50 2.07754 0.00406 0.00045 0.00000 0.00047 2.07801 A51 2.04586 0.00241 0.00469 0.00000 0.00468 2.05053 A52 2.11603 -0.00037 -0.00129 0.00000 -0.00129 2.11474 A53 2.09096 -0.00019 0.00326 0.00000 0.00326 2.09422 A54 2.07616 0.00056 -0.00194 0.00000 -0.00194 2.07422 A55 2.10248 -0.00049 -0.00004 0.00000 -0.00004 2.10244 A56 2.08823 -0.00020 -0.00236 0.00000 -0.00236 2.08587 A57 2.09244 0.00069 0.00241 0.00000 0.00241 2.09486 A58 2.08309 -0.00039 -0.00205 0.00000 -0.00205 2.08105 A59 2.09965 0.00020 0.00133 0.00000 0.00133 2.10099 A60 2.10040 0.00019 0.00074 0.00000 0.00075 2.10114 A61 2.09362 -0.00006 0.00133 0.00000 0.00132 2.09494 A62 2.09448 0.00056 0.00249 0.00000 0.00250 2.09697 A63 2.09507 -0.00050 -0.00382 0.00000 -0.00382 2.09125 A64 2.12526 -0.00110 -0.00262 0.00000 -0.00260 2.12266 A65 2.06806 0.00175 0.00848 0.00000 0.00853 2.07660 A66 2.08964 -0.00063 -0.00577 0.00000 -0.00572 2.08392 D1 -3.08502 0.00054 0.00640 0.00000 0.00637 -3.07865 D2 -0.99207 0.00029 -0.00096 0.00000 -0.00099 -0.99306 D3 1.09571 0.00053 0.00090 0.00000 0.00088 1.09659 D4 0.92191 -0.00016 0.03584 0.00000 0.03588 0.95779 D5 3.01487 -0.00040 0.02848 0.00000 0.02851 3.04338 D6 -1.18054 -0.00016 0.03034 0.00000 0.03038 -1.15016 D7 -1.09401 0.00019 0.01938 0.00000 0.01937 -1.07463 D8 0.99895 -0.00005 0.01202 0.00000 0.01201 1.01096 D9 3.08673 0.00018 0.01388 0.00000 0.01388 3.10060 D10 -1.21475 0.00331 0.01524 0.00000 0.01532 -1.19944 D11 2.88618 0.00017 0.01081 0.00000 0.01086 2.89705 D12 0.86066 0.00140 0.00959 0.00000 0.00955 0.87022 D13 1.07379 -0.00017 -0.01633 0.00000 -0.01629 1.05750 D14 -1.10846 -0.00331 -0.02077 0.00000 -0.02075 -1.12920 D15 -3.13398 -0.00208 -0.02198 0.00000 -0.02206 3.12715 D16 3.06359 0.00258 0.01352 0.00000 0.01354 3.07712 D17 0.88134 -0.00056 0.00908 0.00000 0.00908 0.89042 D18 -1.14418 0.00067 0.00787 0.00000 0.00777 -1.13641 D19 0.82488 -0.00146 -0.14385 0.00000 -0.14384 0.68104 D20 -2.33950 -0.00077 -0.13665 0.00000 -0.13664 -2.47614 D21 -1.45068 0.00201 -0.10535 0.00000 -0.10537 -1.55604 D22 1.66813 0.00271 -0.09815 0.00000 -0.09817 1.56996 D23 2.84853 -0.00079 -0.13675 0.00000 -0.13675 2.71178 D24 -0.31585 -0.00009 -0.12956 0.00000 -0.12955 -0.44540 D25 3.07344 -0.00124 0.01066 0.00000 0.01067 3.08411 D26 -1.11273 -0.00080 0.01332 0.00000 0.01335 -1.09939 D27 1.00623 -0.00175 -0.00002 0.00000 -0.00001 1.00622 D28 -1.01750 -0.00090 0.00710 0.00000 0.00717 -1.01033 D29 1.07951 -0.00046 0.00977 0.00000 0.00984 1.08936 D30 -3.08471 -0.00140 -0.00357 0.00000 -0.00351 -3.08822 D31 0.98250 0.00174 0.03732 0.00000 0.03724 1.01974 D32 3.07951 0.00218 0.03999 0.00000 0.03991 3.11942 D33 -1.08471 0.00123 0.02665 0.00000 0.02655 -1.05816 D34 -2.89154 0.00056 0.03202 0.00000 0.03203 -2.85951 D35 -0.78111 0.00022 0.02262 0.00000 0.02262 -0.75849 D36 1.24002 -0.00051 0.02832 0.00000 0.02833 1.26835 D37 1.14941 0.00416 0.05442 0.00000 0.05442 1.20383 D38 -3.02335 0.00381 0.04502 0.00000 0.04501 -2.97833 D39 -1.00221 0.00308 0.05072 0.00000 0.05072 -0.95149 D40 -0.84951 -0.00029 0.01720 0.00000 0.01719 -0.83232 D41 1.26091 -0.00063 0.00779 0.00000 0.00779 1.26870 D42 -3.00113 -0.00136 0.01350 0.00000 0.01349 -2.98764 D43 -2.95353 -0.00250 -0.08044 0.00000 -0.08037 -3.03390 D44 0.09200 0.00232 0.02843 0.00000 0.02836 0.12035 D45 1.19833 -0.00242 -0.07075 0.00000 -0.07068 1.12765 D46 -2.03934 0.00240 0.03811 0.00000 0.03805 -2.00129 D47 -0.81212 -0.00103 -0.07371 0.00000 -0.07364 -0.88576 D48 2.23340 0.00378 0.03516 0.00000 0.03509 2.26849 D49 3.10543 0.00213 0.03527 0.00000 0.03538 3.14081 D50 -0.07884 0.00193 0.05365 0.00000 0.05375 -0.02509 D51 0.06048 -0.00326 -0.07380 0.00000 -0.07390 -0.01342 D52 -3.12379 -0.00347 -0.05542 0.00000 -0.05553 3.10387 D53 -0.02739 -0.00027 0.01334 0.00000 0.01335 -0.01404 D54 2.06951 -0.00019 0.01273 0.00000 0.01274 2.08225 D55 -2.12525 0.00003 0.01407 0.00000 0.01408 -2.11117 D56 -3.13060 -0.00006 -0.00324 0.00000 -0.00325 -3.13385 D57 -1.03370 0.00002 -0.00385 0.00000 -0.00386 -1.03757 D58 1.05472 0.00024 -0.00251 0.00000 -0.00253 1.05220 D59 0.00395 0.00026 -0.00184 0.00000 -0.00184 0.00211 D60 2.10859 0.00002 -0.00339 0.00000 -0.00338 2.10521 D61 -2.09307 0.00001 -0.00518 0.00000 -0.00517 -2.09823 D62 3.10441 0.00001 0.01583 0.00000 0.01582 3.12023 D63 -1.07412 -0.00023 0.01428 0.00000 0.01427 -1.05985 D64 1.00740 -0.00024 0.01250 0.00000 0.01249 1.01989 D65 3.11095 0.00059 0.01136 0.00000 0.01135 3.12230 D66 -0.04016 0.00065 0.01761 0.00000 0.01760 -0.02256 D67 -0.00824 -0.00011 0.00431 0.00000 0.00430 -0.00394 D68 3.12384 -0.00005 0.01056 0.00000 0.01056 3.13440 D69 -3.11149 -0.00045 -0.01020 0.00000 -0.01018 -3.12167 D70 0.00722 0.00037 0.01727 0.00000 0.01724 0.02445 D71 0.00879 0.00008 -0.00354 0.00000 -0.00354 0.00525 D72 3.12750 0.00091 0.02393 0.00000 0.02389 -3.13180 D73 0.00446 0.00000 -0.00341 0.00000 -0.00340 0.00106 D74 3.13851 0.00011 -0.00139 0.00000 -0.00139 3.13713 D75 -3.12770 -0.00006 -0.00961 0.00000 -0.00961 -3.13731 D76 0.00635 0.00005 -0.00759 0.00000 -0.00759 -0.00124 D77 -0.00082 0.00013 0.00150 0.00000 0.00150 0.00068 D78 3.13061 0.00011 0.00628 0.00000 0.00628 3.13688 D79 -3.13486 0.00003 -0.00051 0.00000 -0.00050 -3.13536 D80 -0.00343 0.00001 0.00427 0.00000 0.00427 0.00084 D81 0.00131 -0.00016 -0.00071 0.00000 -0.00071 0.00059 D82 3.13581 -0.00028 -0.00129 0.00000 -0.00131 3.13451 D83 -3.13011 -0.00014 -0.00549 0.00000 -0.00549 -3.13561 D84 0.00439 -0.00026 -0.00608 0.00000 -0.00608 -0.00169 D85 -0.00549 0.00006 0.00181 0.00000 0.00182 -0.00367 D86 -3.12392 -0.00080 -0.02586 0.00000 -0.02590 3.13337 D87 -3.13999 0.00018 0.00237 0.00000 0.00238 -3.13760 D88 0.02477 -0.00069 -0.02530 0.00000 -0.02533 -0.00057 Item Value Threshold Converged? Maximum Force 0.012433 0.000450 NO RMS Force 0.002134 0.000300 NO Maximum Displacement 0.386620 0.001800 NO RMS Displacement 0.102300 0.001200 NO Predicted change in Energy=-2.539755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031166 -0.094828 -0.091051 2 6 0 0.076681 0.234456 1.409831 3 1 0 1.122957 0.369213 1.704946 4 1 0 -0.461543 1.163614 1.629127 5 1 0 -0.349235 -0.545546 2.047645 6 6 0 -1.523559 -0.201429 -0.550426 7 6 0 -2.266087 -1.419035 0.021803 8 1 0 -3.311837 -1.393881 -0.293979 9 1 0 -1.818133 -2.358224 -0.323088 10 1 0 -2.252889 -1.423071 1.116381 11 6 0 -1.623664 -0.181528 -2.086436 12 6 0 -3.043914 0.113006 -2.587257 13 7 0 -3.270873 0.025054 -3.944357 14 6 0 -4.606573 0.296608 -4.457137 15 1 0 -5.258333 0.529305 -3.616392 16 1 0 -4.586856 1.146410 -5.152699 17 1 0 -4.996114 -0.578340 -4.994694 18 6 0 -2.275785 -0.294502 -4.953435 19 1 0 -1.297031 -0.465395 -4.508899 20 1 0 -2.564659 -1.198435 -5.507849 21 1 0 -2.185546 0.527973 -5.676867 22 8 0 -3.942966 0.428820 -1.810767 23 1 0 -0.956037 0.590393 -2.494900 24 1 0 -1.265491 -1.136892 -2.492105 25 1 0 -2.035203 0.697521 -0.185740 26 6 0 0.802888 -1.301871 -0.517366 27 6 0 0.941140 -2.460357 0.261871 28 6 0 1.698205 -3.546478 -0.185146 29 6 0 2.337710 -3.500587 -1.423566 30 6 0 2.213947 -2.356014 -2.212661 31 6 0 1.457869 -1.274239 -1.760070 32 1 0 1.374575 -0.383640 -2.380486 33 1 0 2.711701 -2.301692 -3.177824 34 1 0 2.929720 -4.344316 -1.767957 35 1 0 1.790730 -4.429333 0.442527 36 1 0 0.458084 -2.522668 1.231393 37 1 0 0.386161 0.771666 -0.624124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540359 0.000000 3 H 2.184705 1.095421 0.000000 4 H 2.174376 1.095951 1.774108 0.000000 5 H 2.208695 1.093898 1.766798 1.763234 0.000000 6 C 1.565128 2.567756 3.523688 2.782386 2.871833 7 C 2.600217 3.185783 4.185263 3.536940 2.922557 8 H 3.534334 4.127530 5.174128 4.285241 3.870386 9 H 2.893105 3.649017 4.494647 4.249097 3.326236 10 H 2.856252 2.874092 3.867174 3.187910 2.293731 11 C 2.554434 3.910000 4.714003 4.118901 4.341348 12 C 3.918021 5.072433 5.987609 5.054732 5.401602 13 N 5.035678 6.318014 7.165111 6.344477 6.690713 14 C 6.336425 7.507199 8.414514 7.414552 7.819612 15 H 6.335681 7.335682 8.310423 7.136317 7.572045 16 H 6.922086 8.102286 8.957304 7.937989 8.524383 17 H 6.995013 8.210470 9.122832 8.214119 8.437363 18 C 5.359195 6.804781 7.505065 6.981955 7.265655 19 H 4.610544 6.116228 6.720475 6.405238 6.625180 20 H 6.080973 7.542158 8.251087 7.806330 7.900623 21 H 6.019185 7.444805 8.090894 7.533511 8.012027 22 O 4.305091 5.154375 6.166633 4.949050 5.362055 23 H 2.665221 4.054642 4.691464 4.192935 4.721576 24 H 2.893876 4.348233 5.058485 4.787819 4.668891 25 H 2.157070 2.687067 3.695465 2.446915 3.061979 26 C 1.527855 2.569390 2.798863 3.504972 2.911820 27 C 2.581794 3.054034 3.181508 4.119475 2.919000 28 C 3.861795 4.412342 4.385886 5.490088 4.264148 29 C 4.357334 5.204896 5.122359 6.237749 5.291621 30 C 3.828149 4.939726 4.895382 5.857077 5.291304 31 C 2.528608 3.772547 3.849602 4.594989 4.277302 32 H 2.702043 4.053773 4.161833 4.673577 4.754585 33 H 4.682065 5.867023 5.787856 6.721949 6.305466 34 H 5.443988 6.261256 6.127218 7.306034 6.304048 35 H 4.732012 5.062072 5.006562 6.145063 4.715894 36 H 2.807602 2.789094 3.004877 3.820023 2.286273 37 H 1.099610 2.126346 2.475763 2.439132 3.068257 6 7 8 9 10 6 C 0.000000 7 C 1.536671 0.000000 8 H 2.164635 1.092677 0.000000 9 H 2.188657 1.096216 1.778189 0.000000 10 H 2.191479 1.094666 1.763899 1.770762 0.000000 11 C 1.539397 2.527607 2.744563 2.808063 3.492190 12 C 2.561061 3.123997 2.757103 3.568750 4.086832 13 N 3.824026 4.338826 3.916672 4.572095 5.361384 14 C 5.001541 5.336872 4.676107 5.649238 6.289772 15 H 4.886989 5.097649 4.304174 5.569439 5.936633 16 H 5.690464 6.224383 5.629024 6.578254 7.165962 17 H 5.652630 5.772786 5.059507 5.923803 6.751599 18 C 4.467773 5.100751 4.898221 5.090039 6.173885 19 H 3.973727 4.730302 4.763096 4.623350 5.785723 20 H 5.162747 5.542098 5.270760 5.365086 6.635366 21 H 5.220216 6.022638 5.825594 6.093281 7.068192 22 O 2.799858 3.095933 2.453814 3.807324 3.854096 23 H 2.174866 3.476754 3.785656 3.762222 4.333268 24 H 2.170670 2.720391 3.014189 2.549843 3.752070 25 H 1.096763 2.139203 2.452646 3.066524 2.497964 26 C 2.573794 3.118178 4.121811 2.832557 3.467217 27 C 3.440540 3.380575 4.419746 2.822445 3.465252 28 C 4.658599 4.503827 5.453994 3.714244 4.670544 29 C 5.153272 5.255178 6.134457 4.448267 5.642784 30 C 4.623225 5.093276 5.928012 4.452882 5.648498 31 C 3.391618 4.130846 4.991376 3.737932 4.697430 32 H 3.432419 4.483018 5.228438 4.280801 5.144608 33 H 5.408488 5.982898 6.739710 5.354634 6.622638 34 H 6.203030 6.225506 7.059371 5.345495 6.611544 35 H 5.463116 5.069188 5.982692 4.230786 5.083556 36 H 3.534110 3.178400 4.220572 2.761272 2.927749 37 H 2.144616 3.500116 4.298114 3.840020 3.848483 11 12 13 14 15 11 C 0.000000 12 C 1.534497 0.000000 13 N 2.491555 1.378756 0.000000 14 C 3.840128 2.443781 1.456289 0.000000 15 H 4.007102 2.477110 2.076494 1.088940 0.000000 16 H 4.466083 3.167031 2.109346 1.098344 1.786600 17 H 4.470888 3.175657 2.108020 1.098292 1.787554 18 C 2.942398 2.520889 1.452774 2.455258 3.370746 19 H 2.460812 2.660611 2.110758 3.396527 4.180658 20 H 3.691292 3.237193 2.107171 2.740176 3.717334 21 H 3.702742 3.233370 2.105339 2.720780 3.699673 22 O 2.414058 1.229215 2.273091 2.731507 2.236196 23 H 1.099287 2.143749 2.789087 4.154888 4.446485 24 H 1.097987 2.175795 2.735089 4.132687 4.470237 25 H 2.134183 2.669539 4.013265 5.001750 4.710226 26 C 3.099242 4.591754 5.486395 6.880349 7.049508 27 C 4.157622 5.533568 6.450634 7.787619 7.900156 28 C 5.096333 6.453655 7.181870 8.530501 8.762356 29 C 5.210377 6.585902 7.088070 8.476102 8.874028 30 C 4.412661 5.820780 6.225071 7.654643 8.132065 31 C 3.285785 4.782754 5.368452 6.820498 7.197644 32 H 3.019397 4.451119 4.918630 6.367837 6.808554 33 H 4.947890 6.269500 6.464713 7.870510 8.469257 34 H 6.177665 7.498218 7.891481 9.250167 9.706344 35 H 6.008127 7.292888 8.044013 9.341666 9.526395 36 H 4.563179 5.813162 6.869090 8.121480 8.092773 37 H 2.662017 4.006637 4.995526 6.312295 6.393178 16 17 18 19 20 16 H 0.000000 17 H 1.779669 0.000000 18 C 2.730748 2.735407 0.000000 19 H 3.719589 3.732555 1.088474 0.000000 20 H 3.116683 2.561215 1.099053 1.772605 0.000000 21 H 2.534464 3.096544 1.099074 1.772114 1.775607 22 O 3.478224 3.501555 3.630296 3.883363 4.268033 23 H 4.533862 4.892559 2.927315 2.299382 3.855571 24 H 4.829461 4.526862 2.790781 2.125879 3.284255 25 H 5.602063 5.789719 4.875746 4.537287 5.674488 26 C 7.518626 7.361955 5.492880 4.587122 6.021294 27 C 8.537276 8.150119 6.499150 5.634672 6.868241 28 C 9.284491 8.761022 7.007462 6.095848 7.212245 29 C 9.135132 8.664725 6.635005 5.651815 6.783398 30 C 8.195225 7.929994 5.649723 4.601535 5.918895 31 C 7.342219 7.252653 5.009755 3.974892 5.498393 32 H 6.750177 6.888953 4.466895 3.416769 5.095278 33 H 8.310143 8.104404 5.661857 4.605831 5.872492 34 H 9.904720 9.349506 7.324312 6.358005 7.353336 35 H 10.152294 9.510771 7.921476 7.054339 8.050782 36 H 8.925816 8.502520 7.119752 6.345373 7.503862 37 H 6.736418 7.063518 5.192842 4.410775 6.036506 21 22 23 24 25 21 H 0.000000 22 O 4.247951 0.000000 23 H 3.411819 3.068532 0.000000 24 H 3.709580 3.175617 1.754788 0.000000 25 H 5.495801 2.520410 2.551136 3.045792 0.000000 26 C 6.236948 5.214528 3.253478 2.864438 3.487450 27 C 7.346760 6.041329 4.528370 3.768974 4.362473 28 C 7.864075 7.090024 5.430807 4.462249 5.652422 29 C 7.401331 7.418696 5.360283 4.439807 6.186978 30 C 6.298702 6.769371 4.337023 3.697409 5.611396 31 C 5.644798 5.663214 3.137478 2.823373 4.309049 32 H 4.936763 5.409336 2.528554 2.747690 4.196714 33 H 6.183465 7.321825 4.720470 4.200598 6.362464 34 H 8.073706 8.367704 6.322887 5.330268 7.250793 35 H 8.822281 7.845651 6.432017 5.365885 6.427840 36 H 8.001203 6.110258 5.057286 4.330765 4.312119 37 H 5.674793 4.501889 2.309580 3.140048 2.461846 26 27 28 29 30 26 C 0.000000 27 C 1.403002 0.000000 28 C 2.439308 1.397366 0.000000 29 C 2.830412 2.423465 1.394546 0.000000 30 C 2.444653 2.784642 2.407075 1.395720 0.000000 31 C 1.405019 2.400444 2.775107 2.417433 1.395253 32 H 2.154342 3.388608 3.863651 3.399806 2.150109 33 H 3.423631 3.871894 3.395996 2.157461 1.087314 34 H 3.917125 3.409392 2.158348 1.086720 2.159499 35 H 3.417345 2.152047 1.087183 2.155009 3.395259 36 H 2.160415 1.084988 2.143052 3.396782 3.869410 37 H 2.117691 3.396905 4.534372 4.764430 3.955583 31 32 33 34 35 31 C 0.000000 32 H 1.088586 0.000000 33 H 2.153551 2.470339 0.000000 34 H 3.404671 4.298909 2.491500 0.000000 35 H 3.862234 4.950779 4.299068 2.488125 0.000000 36 H 3.392197 4.296634 4.956694 4.292259 2.456344 37 H 2.573841 2.323037 4.623316 5.826776 5.491899 36 37 36 H 0.000000 37 H 3.781634 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149272 -1.266767 -0.913150 2 6 0 -1.855520 -2.632195 -1.010758 3 1 0 -2.771058 -2.555529 -1.607298 4 1 0 -1.195011 -3.361999 -1.492652 5 1 0 -2.130513 -3.039172 -0.033332 6 6 0 0.207760 -1.375345 -0.140946 7 6 0 0.049501 -1.677311 1.357428 8 1 0 1.034744 -1.795968 1.814768 9 1 0 -0.481715 -0.869232 1.873674 10 1 0 -0.505697 -2.605461 1.526498 11 6 0 1.056093 -0.107762 -0.349056 12 6 0 2.527350 -0.304896 0.039817 13 7 0 3.345856 0.804348 0.015480 14 6 0 4.748224 0.656648 0.379247 15 1 0 4.928467 -0.384256 0.643483 16 1 0 5.396163 0.939664 -0.461251 17 1 0 4.992655 1.301783 1.233822 18 6 0 2.947751 2.145827 -0.375033 19 1 0 1.896514 2.184820 -0.654596 20 1 0 3.110853 2.852664 0.450616 21 1 0 3.544060 2.488406 -1.232365 22 8 0 2.964291 -1.411626 0.348366 23 1 0 1.024893 0.194004 -1.405652 24 1 0 0.619313 0.725730 0.216709 25 1 0 0.763973 -2.208340 -0.587752 26 6 0 -2.042743 -0.149101 -0.377544 27 6 0 -2.971494 -0.330839 0.658219 28 6 0 -3.749124 0.731372 1.126868 29 6 0 -3.618079 2.003107 0.569846 30 6 0 -2.700990 2.203714 -0.462985 31 6 0 -1.928528 1.138729 -0.927568 32 1 0 -1.221938 1.305013 -1.738802 33 1 0 -2.591409 3.187666 -0.912520 34 1 0 -4.226641 2.827229 0.932385 35 1 0 -4.463647 0.559339 1.928010 36 1 0 -3.097742 -1.310199 1.107792 37 1 0 -0.887169 -0.984677 -1.943135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8365489 0.2907225 0.2414545 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1105.2761705814 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.63D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002558 -0.002310 -0.001102 Ang= 0.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.008283 0.006369 0.003000 Ang= -1.25 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -676.129853137 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001301815 -0.001344717 0.000764737 2 6 0.000397792 -0.000569831 -0.001203293 3 1 0.000099162 -0.000040275 0.000010452 4 1 0.000030845 0.000044619 -0.000010752 5 1 -0.000204321 -0.000717560 0.000151415 6 6 -0.000455444 -0.000978855 -0.000272973 7 6 0.000020564 -0.000043477 0.000355146 8 1 0.000365229 0.000174464 0.000250029 9 1 -0.000066093 -0.000057815 0.000011341 10 1 0.000293555 -0.000049446 0.000705464 11 6 -0.001528814 -0.000398755 -0.000495562 12 6 -0.000433787 0.000005056 -0.000889860 13 7 0.000310867 -0.000118317 0.000483877 14 6 0.000519034 -0.000063239 0.000146047 15 1 0.000132499 -0.000018921 -0.000032388 16 1 -0.000091312 0.000109032 -0.000044418 17 1 0.000022441 -0.000024701 -0.000065418 18 6 -0.000374027 -0.000046216 0.000526115 19 1 -0.000145067 0.000036773 -0.000076371 20 1 0.000068310 -0.000025813 -0.000089015 21 1 0.000036181 0.000044717 -0.000074643 22 8 0.000084134 0.000594889 -0.000323125 23 1 0.000064615 0.000229361 -0.000116436 24 1 -0.000798585 0.000832204 0.000178802 25 1 0.000602700 0.000312764 0.000170783 26 6 0.001545376 0.001602550 -0.001341453 27 6 0.000157179 0.000301718 -0.000311234 28 6 -0.000266488 0.000433444 0.000616992 29 6 0.000028469 0.000089533 -0.000274687 30 6 -0.000088092 0.000165668 0.000002274 31 6 0.000808002 -0.000456397 0.000358221 32 1 0.000884226 -0.000345839 0.000389936 33 1 0.000038590 0.000068787 0.000050535 34 1 -0.000000064 -0.000030717 -0.000002374 35 1 -0.000123179 0.000015022 -0.000007234 36 1 -0.000436804 0.000346193 0.000650212 37 1 -0.000195877 -0.000075904 -0.000191140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602550 RMS 0.000490238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004940841 RMS 0.000849054 Search for a local minimum. Step number 9 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 8 7 9 ITU= 0 -1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00230 0.00230 0.00231 0.00232 Eigenvalues --- 0.00237 0.00238 0.00242 0.00309 0.00561 Eigenvalues --- 0.01217 0.01755 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01770 0.01812 0.03418 Eigenvalues --- 0.03677 0.03959 0.04287 0.04767 0.05003 Eigenvalues --- 0.05086 0.05268 0.05328 0.05445 0.05549 Eigenvalues --- 0.05557 0.06117 0.06889 0.07032 0.07078 Eigenvalues --- 0.07274 0.09360 0.12893 0.14131 0.15481 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16014 0.16026 0.16079 0.16182 Eigenvalues --- 0.16501 0.18115 0.18594 0.19592 0.21973 Eigenvalues --- 0.21989 0.22328 0.22921 0.24079 0.24977 Eigenvalues --- 0.25078 0.25407 0.27725 0.28104 0.28472 Eigenvalues --- 0.28516 0.28519 0.30101 0.30328 0.30858 Eigenvalues --- 0.34443 0.34556 0.34714 0.34730 0.34781 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 0.34825 Eigenvalues --- 0.35183 0.38120 0.38644 0.39998 0.41634 Eigenvalues --- 0.41785 0.41848 0.45051 0.63764 0.77037 RFO step: Lambda=-5.95508736D-04 EMin= 2.16509581D-03 Quartic linear search produced a step of 0.01851. Iteration 1 RMS(Cart)= 0.10450509 RMS(Int)= 0.00303904 Iteration 2 RMS(Cart)= 0.00570537 RMS(Int)= 0.00001881 Iteration 3 RMS(Cart)= 0.00001747 RMS(Int)= 0.00001736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91086 -0.00126 -0.00001 -0.00458 -0.00459 2.90626 R2 2.95766 0.00115 0.00017 0.00767 0.00785 2.96551 R3 2.88723 -0.00041 0.00011 0.00106 0.00117 2.88840 R4 2.07796 -0.00005 -0.00002 -0.00146 -0.00149 2.07648 R5 2.07005 0.00008 -0.00001 -0.00015 -0.00015 2.06989 R6 2.07105 0.00002 0.00001 0.00064 0.00065 2.07170 R7 2.06717 0.00069 -0.00002 0.00068 0.00066 2.06783 R8 2.90389 0.00019 0.00007 0.00434 0.00441 2.90830 R9 2.90904 0.00108 0.00004 0.00552 0.00556 2.91460 R10 2.07258 0.00003 -0.00001 -0.00049 -0.00050 2.07208 R11 2.06486 -0.00041 0.00001 -0.00046 -0.00045 2.06441 R12 2.07155 0.00002 -0.00003 -0.00154 -0.00157 2.06998 R13 2.06862 0.00070 0.00000 0.00150 0.00149 2.07011 R14 2.89978 0.00007 0.00003 0.00106 0.00109 2.90087 R15 2.07735 0.00024 0.00000 0.00062 0.00061 2.07797 R16 2.07489 -0.00105 -0.00003 -0.00224 -0.00227 2.07263 R17 2.60547 -0.00080 0.00019 0.00630 0.00650 2.61197 R18 2.32288 -0.00012 0.00002 0.00051 0.00053 2.32341 R19 2.75199 -0.00055 0.00002 -0.00093 -0.00091 2.75108 R20 2.74535 -0.00046 0.00004 0.00041 0.00046 2.74580 R21 2.05780 -0.00012 -0.00001 -0.00068 -0.00069 2.05711 R22 2.07557 0.00012 0.00000 0.00023 0.00023 2.07580 R23 2.07547 0.00004 0.00000 0.00001 0.00000 2.07547 R24 2.05692 -0.00016 0.00000 -0.00029 -0.00029 2.05663 R25 2.07691 0.00004 0.00000 0.00023 0.00023 2.07714 R26 2.07695 0.00009 0.00000 0.00027 0.00027 2.07721 R27 2.65129 -0.00067 0.00003 0.00018 0.00021 2.65150 R28 2.65510 0.00001 0.00002 0.00009 0.00012 2.65522 R29 2.64064 -0.00073 0.00000 -0.00182 -0.00183 2.63881 R30 2.05033 0.00076 -0.00002 0.00079 0.00077 2.05110 R31 2.63531 0.00027 -0.00002 0.00004 0.00001 2.63532 R32 2.05448 -0.00003 0.00000 -0.00009 -0.00009 2.05439 R33 2.63753 0.00003 -0.00002 -0.00070 -0.00072 2.63681 R34 2.05360 0.00002 0.00000 0.00011 0.00012 2.05372 R35 2.63665 -0.00021 0.00000 -0.00062 -0.00061 2.63603 R36 2.05472 -0.00003 0.00000 -0.00010 -0.00010 2.05463 R37 2.05713 -0.00057 -0.00002 -0.00055 -0.00057 2.05656 A1 1.94691 -0.00227 0.00016 0.00608 0.00623 1.95314 A2 1.98509 -0.00303 0.00006 -0.00681 -0.00678 1.97831 A3 1.85182 0.00141 -0.00001 0.00632 0.00631 1.85813 A4 1.96581 0.00494 0.00003 0.00713 0.00717 1.97298 A5 1.84759 -0.00046 -0.00015 -0.00827 -0.00842 1.83917 A6 1.85469 -0.00051 -0.00013 -0.00539 -0.00549 1.84919 A7 1.93443 0.00004 0.00001 0.00055 0.00055 1.93498 A8 1.91965 0.00011 0.00004 0.00346 0.00350 1.92315 A9 1.96973 -0.00047 -0.00002 -0.00402 -0.00404 1.96568 A10 1.88690 0.00000 0.00002 0.00138 0.00139 1.88829 A11 1.87814 0.00013 -0.00002 -0.00154 -0.00157 1.87657 A12 1.87198 0.00021 -0.00002 0.00027 0.00025 1.87223 A13 1.98824 -0.00140 0.00023 0.01043 0.01067 1.99890 A14 1.93263 0.00176 -0.00003 -0.00522 -0.00526 1.92736 A15 1.86649 -0.00079 0.00013 -0.00162 -0.00148 1.86501 A16 1.92878 0.00047 -0.00014 0.00068 0.00054 1.92932 A17 1.87572 0.00055 -0.00014 -0.00568 -0.00583 1.86989 A18 1.86591 -0.00064 -0.00006 0.00074 0.00067 1.86657 A19 1.91410 -0.00009 0.00000 -0.00109 -0.00109 1.91301 A20 1.94362 0.00016 0.00009 0.00578 0.00587 1.94949 A21 1.94921 -0.00018 0.00002 0.00108 0.00109 1.95031 A22 1.89640 0.00005 -0.00006 -0.00252 -0.00259 1.89382 A23 1.87612 0.00012 -0.00008 -0.00392 -0.00400 1.87212 A24 1.88232 -0.00005 0.00002 0.00025 0.00025 1.88257 A25 1.96961 0.00235 -0.00002 0.00846 0.00842 1.97803 A26 1.91807 -0.00045 0.00005 -0.00053 -0.00048 1.91759 A27 1.91367 -0.00059 -0.00003 -0.00232 -0.00238 1.91128 A28 1.88184 -0.00116 0.00004 -0.00443 -0.00439 1.87745 A29 1.92660 -0.00067 0.00001 0.00295 0.00295 1.92955 A30 1.85000 0.00039 -0.00004 -0.00500 -0.00505 1.84495 A31 2.05032 -0.00121 0.00008 -0.00080 -0.00082 2.04950 A32 2.11776 0.00089 -0.00007 -0.00248 -0.00265 2.11511 A33 2.11503 0.00033 0.00002 0.00298 0.00290 2.11794 A34 2.07792 0.00027 0.00003 0.00251 0.00251 2.08044 A35 2.19562 -0.00012 -0.00004 -0.00213 -0.00220 2.19342 A36 2.00941 -0.00015 0.00000 -0.00069 -0.00072 2.00869 A37 1.89331 -0.00014 0.00000 -0.00059 -0.00058 1.89273 A38 1.92922 0.00014 -0.00001 0.00061 0.00060 1.92982 A39 1.92741 -0.00003 -0.00003 -0.00145 -0.00148 1.92593 A40 1.91171 -0.00002 0.00001 -0.00007 -0.00006 1.91165 A41 1.91329 0.00008 0.00002 0.00133 0.00135 1.91464 A42 1.88892 -0.00003 0.00001 0.00019 0.00020 1.88912 A43 1.94634 -0.00003 -0.00002 -0.00099 -0.00101 1.94533 A44 1.92971 0.00017 0.00002 0.00266 0.00269 1.93240 A45 1.92711 0.00003 0.00000 0.00001 0.00001 1.92712 A46 1.88939 -0.00006 0.00001 -0.00004 -0.00003 1.88936 A47 1.88860 -0.00004 -0.00001 -0.00108 -0.00109 1.88751 A48 1.88076 -0.00008 0.00000 -0.00063 -0.00063 1.88013 A49 2.15455 -0.00432 0.00004 -0.00584 -0.00583 2.14872 A50 2.07801 0.00421 0.00000 0.00531 0.00528 2.08328 A51 2.05053 0.00012 -0.00004 0.00069 0.00064 2.05118 A52 2.11474 0.00030 0.00001 -0.00024 -0.00023 2.11451 A53 2.09422 -0.00056 -0.00002 -0.00274 -0.00277 2.09145 A54 2.07422 0.00026 0.00001 0.00297 0.00298 2.07720 A55 2.10244 -0.00018 0.00000 -0.00071 -0.00071 2.10173 A56 2.08587 0.00001 0.00002 0.00078 0.00080 2.08667 A57 2.09486 0.00017 -0.00002 -0.00007 -0.00008 2.09477 A58 2.08105 -0.00004 0.00002 0.00154 0.00155 2.08260 A59 2.10099 0.00000 -0.00001 -0.00097 -0.00098 2.10001 A60 2.10114 0.00003 -0.00001 -0.00059 -0.00060 2.10054 A61 2.09494 -0.00001 -0.00001 -0.00094 -0.00095 2.09399 A62 2.09697 0.00005 -0.00002 -0.00043 -0.00045 2.09652 A63 2.09125 -0.00004 0.00003 0.00136 0.00139 2.09264 A64 2.12266 -0.00019 0.00002 -0.00036 -0.00034 2.12232 A65 2.07660 0.00049 -0.00006 -0.00292 -0.00300 2.07359 A66 2.08392 -0.00030 0.00004 0.00331 0.00334 2.08727 D1 -3.07865 0.00098 -0.00005 0.00572 0.00566 -3.07300 D2 -0.99306 0.00108 0.00001 0.01001 0.01000 -0.98306 D3 1.09659 0.00112 -0.00001 0.01010 0.01007 1.10666 D4 0.95779 -0.00128 -0.00027 -0.00369 -0.00396 0.95382 D5 3.04338 -0.00118 -0.00022 0.00059 0.00038 3.04376 D6 -1.15016 -0.00114 -0.00023 0.00068 0.00045 -1.14971 D7 -1.07463 0.00010 -0.00015 0.00255 0.00242 -1.07222 D8 1.01096 0.00019 -0.00009 0.00683 0.00676 1.01772 D9 3.10060 0.00023 -0.00011 0.00693 0.00683 3.10744 D10 -1.19944 0.00137 -0.00011 0.05885 0.05871 -1.14073 D11 2.89705 0.00041 -0.00008 0.05406 0.05396 2.95100 D12 0.87022 0.00070 -0.00007 0.05685 0.05675 0.92696 D13 1.05750 -0.00056 0.00013 0.06079 0.06092 1.11842 D14 -1.12920 -0.00152 0.00016 0.05599 0.05617 -1.07303 D15 3.12715 -0.00123 0.00017 0.05878 0.05896 -3.09707 D16 3.07712 0.00110 -0.00010 0.05304 0.05294 3.13007 D17 0.89042 0.00014 -0.00007 0.04825 0.04819 0.93861 D18 -1.13641 0.00042 -0.00006 0.05104 0.05098 -1.08543 D19 0.68104 0.00003 0.00110 0.03278 0.03386 0.71490 D20 -2.47614 0.00059 0.00104 0.04495 0.04597 -2.43017 D21 -1.55604 0.00149 0.00080 0.02391 0.02471 -1.53133 D22 1.56996 0.00205 0.00075 0.03608 0.03683 1.60679 D23 2.71178 -0.00022 0.00104 0.03337 0.03443 2.74621 D24 -0.44540 0.00033 0.00099 0.04554 0.04654 -0.39885 D25 3.08411 -0.00118 -0.00008 -0.03778 -0.03788 3.04624 D26 -1.09939 -0.00108 -0.00010 -0.03795 -0.03806 -1.13745 D27 1.00622 -0.00116 0.00000 -0.03287 -0.03288 0.97334 D28 -1.01033 0.00047 -0.00005 -0.03615 -0.03619 -1.04652 D29 1.08936 0.00057 -0.00007 -0.03631 -0.03638 1.05298 D30 -3.08822 0.00049 0.00003 -0.03123 -0.03119 -3.11942 D31 1.01974 0.00026 -0.00029 -0.03816 -0.03844 0.98130 D32 3.11942 0.00037 -0.00031 -0.03832 -0.03862 3.08080 D33 -1.05816 0.00029 -0.00020 -0.03324 -0.03344 -1.09160 D34 -2.85951 0.00064 -0.00024 0.03826 0.03801 -2.82150 D35 -0.75849 0.00041 -0.00017 0.03788 0.03770 -0.72079 D36 1.26835 0.00028 -0.00022 0.03019 0.02997 1.29832 D37 1.20383 0.00079 -0.00041 0.02803 0.02761 1.23144 D38 -2.97833 0.00056 -0.00034 0.02764 0.02730 -2.95103 D39 -0.95149 0.00043 -0.00039 0.01995 0.01957 -0.93192 D40 -0.83232 0.00026 -0.00013 0.03402 0.03388 -0.79844 D41 1.26870 0.00003 -0.00006 0.03363 0.03357 1.30227 D42 -2.98764 -0.00010 -0.00010 0.02594 0.02584 -2.96180 D43 -3.03390 -0.00006 0.00061 0.04499 0.04560 -2.98829 D44 0.12035 0.00026 -0.00022 0.07112 0.07088 0.19123 D45 1.12765 -0.00019 0.00054 0.04335 0.04391 1.17155 D46 -2.00129 0.00012 -0.00029 0.06948 0.06918 -1.93211 D47 -0.88576 0.00037 0.00056 0.05023 0.05083 -0.83493 D48 2.26849 0.00068 -0.00027 0.07637 0.07610 2.34459 D49 3.14081 0.00023 -0.00027 0.05229 0.05205 -3.09032 D50 -0.02509 0.00019 -0.00041 0.03636 0.03597 0.01088 D51 -0.01342 -0.00008 0.00056 0.02615 0.02669 0.01327 D52 3.10387 -0.00012 0.00042 0.01022 0.01061 3.11448 D53 -0.01404 -0.00004 -0.00010 -0.02016 -0.02027 -0.03431 D54 2.08225 -0.00007 -0.00010 -0.02025 -0.02035 2.06189 D55 -2.11117 -0.00004 -0.00011 -0.02055 -0.02067 -2.13184 D56 -3.13385 -0.00001 0.00002 -0.00586 -0.00583 -3.13968 D57 -1.03757 -0.00003 0.00003 -0.00595 -0.00591 -1.04348 D58 1.05220 0.00000 0.00002 -0.00625 -0.00622 1.04598 D59 0.00211 -0.00001 0.00001 0.00665 0.00666 0.00877 D60 2.10521 0.00002 0.00003 0.00775 0.00776 2.11297 D61 -2.09823 0.00004 0.00004 0.00866 0.00869 -2.08954 D62 3.12023 -0.00004 -0.00012 -0.00869 -0.00880 3.11144 D63 -1.05985 -0.00002 -0.00011 -0.00760 -0.00769 -1.06754 D64 1.01989 0.00001 -0.00010 -0.00668 -0.00676 1.01313 D65 3.12230 0.00028 -0.00009 0.00654 0.00642 3.12872 D66 -0.02256 0.00033 -0.00013 0.00249 0.00233 -0.02022 D67 -0.00394 -0.00030 -0.00003 -0.00550 -0.00553 -0.00946 D68 3.13440 -0.00025 -0.00008 -0.00955 -0.00962 3.12478 D69 -3.12167 -0.00023 0.00008 -0.00688 -0.00684 -3.12851 D70 0.02445 0.00012 -0.00013 -0.01540 -0.01555 0.00891 D71 0.00525 0.00025 0.00003 0.00451 0.00455 0.00980 D72 -3.13180 0.00060 -0.00018 -0.00401 -0.00416 -3.13596 D73 0.00106 0.00014 0.00003 0.00281 0.00282 0.00388 D74 3.13713 0.00014 0.00001 0.00376 0.00376 3.14089 D75 -3.13731 0.00009 0.00007 0.00682 0.00689 -3.13042 D76 -0.00124 0.00009 0.00006 0.00777 0.00783 0.00659 D77 0.00068 0.00010 -0.00001 0.00108 0.00107 0.00175 D78 3.13688 -0.00005 -0.00005 -0.00273 -0.00277 3.13411 D79 -3.13536 0.00010 0.00000 0.00012 0.00012 -3.13524 D80 0.00084 -0.00005 -0.00003 -0.00369 -0.00372 -0.00288 D81 0.00059 -0.00015 0.00001 -0.00206 -0.00205 -0.00146 D82 3.13451 -0.00025 0.00001 -0.00371 -0.00370 3.13081 D83 -3.13561 0.00000 0.00004 0.00175 0.00179 -3.13381 D84 -0.00169 -0.00011 0.00005 0.00010 0.00015 -0.00155 D85 -0.00367 -0.00003 -0.00001 -0.00080 -0.00082 -0.00449 D86 3.13337 -0.00038 0.00020 0.00774 0.00794 3.14131 D87 -3.13760 0.00008 -0.00002 0.00085 0.00083 -3.13677 D88 -0.00057 -0.00028 0.00019 0.00939 0.00959 0.00902 Item Value Threshold Converged? Maximum Force 0.004941 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.515147 0.001800 NO RMS Displacement 0.106326 0.001200 NO Predicted change in Energy=-3.231737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047859 -0.096785 -0.066333 2 6 0 0.074382 0.182389 1.441096 3 1 0 1.122528 0.317184 1.729174 4 1 0 -0.472540 1.095916 1.702259 5 1 0 -0.334093 -0.627139 2.053623 6 6 0 -1.545689 -0.195917 -0.523849 7 6 0 -2.317227 -1.388349 0.068914 8 1 0 -3.368372 -1.325979 -0.221996 9 1 0 -1.915584 -2.345213 -0.281744 10 1 0 -2.282477 -1.390332 1.163816 11 6 0 -1.639075 -0.202291 -2.063348 12 6 0 -3.037720 0.149612 -2.589089 13 7 0 -3.268231 -0.011097 -3.942417 14 6 0 -4.560232 0.371951 -4.493223 15 1 0 -5.192863 0.719101 -3.678201 16 1 0 -4.441514 1.174784 -5.233489 17 1 0 -5.033332 -0.486022 -4.989518 18 6 0 -2.303943 -0.497761 -4.914302 19 1 0 -1.351980 -0.737999 -4.444732 20 1 0 -2.678730 -1.401728 -5.414869 21 1 0 -2.122149 0.261977 -5.687619 22 8 0 -3.905429 0.595811 -1.840996 23 1 0 -0.932931 0.528369 -2.483638 24 1 0 -1.318435 -1.178989 -2.445699 25 1 0 -2.045130 0.716582 -0.177129 26 6 0 0.800125 -1.279294 -0.534125 27 6 0 0.925046 -2.469946 0.197636 28 6 0 1.699266 -3.531135 -0.276065 29 6 0 2.372433 -3.426018 -1.492852 30 6 0 2.266637 -2.247773 -2.232796 31 6 0 1.491925 -1.191209 -1.753925 32 1 0 1.413999 -0.274999 -2.336037 33 1 0 2.794073 -2.148038 -3.178313 34 1 0 2.980144 -4.250282 -1.856675 35 1 0 1.778570 -4.441698 0.312533 36 1 0 0.419323 -2.572407 1.152532 37 1 0 0.355963 0.786459 -0.580359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537928 0.000000 3 H 2.182892 1.095339 0.000000 4 H 2.175042 1.096294 1.775215 0.000000 5 H 2.203956 1.094248 1.766001 1.763957 0.000000 6 C 1.569281 2.574637 3.529697 2.788554 2.880500 7 C 2.614662 3.173310 4.182967 3.498894 2.907117 8 H 3.544144 4.110183 5.164806 4.237236 3.856639 9 H 2.930909 3.649235 4.512457 4.226111 3.302549 10 H 2.860078 2.846949 3.850882 3.122054 2.273855 11 C 2.555615 3.919826 4.720119 4.150414 4.339692 12 C 3.919729 5.092018 5.998595 5.088350 5.428418 13 N 5.040056 6.339772 7.180075 6.395603 6.703818 14 C 6.338657 7.532046 8.427038 7.457704 7.856184 15 H 6.338953 7.364722 8.323785 7.167481 7.633729 16 H 6.900767 8.119621 8.953921 7.991469 8.556859 17 H 7.017420 8.239436 9.147708 8.251256 8.468092 18 C 5.362229 6.819832 7.519348 7.047887 7.242170 19 H 4.613270 6.125732 6.734516 6.474732 6.578526 20 H 6.101738 7.556012 8.272942 7.858690 7.866110 21 H 6.002520 7.459870 8.095665 7.617543 7.994655 22 O 4.302321 5.175127 6.172851 4.958779 5.423846 23 H 2.649063 4.066684 4.692259 4.249212 4.720228 24 H 2.906357 4.347466 5.062252 4.805860 4.638682 25 H 2.159383 2.719622 3.718543 2.479724 3.116006 26 C 1.528475 2.562171 2.788406 3.501816 2.899690 27 C 2.578394 3.050361 3.186330 4.114913 2.902767 28 C 3.858911 4.402175 4.377575 5.480885 4.242073 29 C 4.356209 5.187455 5.094631 6.224989 5.266545 30 C 3.831084 4.920279 4.856459 5.845340 5.269122 31 C 2.533114 3.755577 3.813618 4.586422 4.260275 32 H 2.705614 4.033672 4.118444 4.663290 4.738033 33 H 4.687071 5.845215 5.740628 6.709246 6.282652 34 H 5.442946 6.242381 6.096785 7.291699 6.277083 35 H 4.728388 5.055699 5.008415 6.137101 4.695274 36 H 2.798678 2.791264 3.029315 3.814999 2.272371 37 H 1.098824 2.128489 2.478262 2.447963 3.067947 6 7 8 9 10 6 C 0.000000 7 C 1.539004 0.000000 8 H 2.165717 1.092440 0.000000 9 H 2.194291 1.095385 1.775669 0.000000 10 H 2.194925 1.095455 1.761756 1.770891 0.000000 11 C 1.542342 2.532423 2.764728 2.800480 3.498571 12 C 2.571141 3.154269 2.808884 3.578713 4.126272 13 N 3.832482 4.346494 3.947211 4.547338 5.380299 14 C 5.016560 5.379853 4.748356 5.666895 6.347905 15 H 4.908062 5.172185 4.410950 5.627300 6.030356 16 H 5.696080 6.260808 5.702676 6.579550 7.222657 17 H 5.673624 5.811983 5.119266 5.944752 6.800624 18 C 4.465662 5.062189 4.882283 5.002449 6.143343 19 H 3.962915 4.661293 4.716254 4.497916 5.722514 20 H 5.163317 5.495702 5.239015 5.274612 6.590618 21 H 5.215985 5.991603 5.826467 6.005298 7.049681 22 O 2.816040 3.179156 2.569605 3.878192 3.950650 23 H 2.177346 3.479311 3.805917 3.751189 4.336659 24 H 2.170618 2.713797 3.027986 2.529697 3.742010 25 H 1.096499 2.136658 2.434140 3.066320 2.508696 26 C 2.583922 3.177016 4.180427 2.928302 3.521046 27 C 3.434571 3.420344 4.462979 2.883495 3.519556 28 C 4.659915 4.565387 5.526897 3.804416 4.744531 29 C 5.169545 5.346411 6.243563 4.584976 5.733244 30 C 4.654508 5.200797 6.053623 4.615958 5.741656 31 C 3.425025 4.227440 5.097790 3.887179 4.774827 32 H 3.471316 4.576613 5.333367 4.426288 5.211226 33 H 5.448898 6.103032 6.884135 5.532618 6.723062 34 H 6.220729 6.321447 7.178257 5.484327 6.708044 35 H 5.456821 5.114474 6.040235 4.288961 5.150497 36 H 3.509876 3.172527 4.217765 2.749646 2.949094 37 H 2.141153 3.506749 4.296683 3.880267 3.839522 11 12 13 14 15 11 C 0.000000 12 C 1.535073 0.000000 13 N 2.494315 1.382193 0.000000 14 C 3.842812 2.448102 1.455809 0.000000 15 H 4.010751 2.480952 2.075381 1.088575 0.000000 16 H 4.449696 3.164564 2.109448 1.098466 1.786362 17 H 4.490429 3.185679 2.106550 1.098294 1.788106 18 C 2.942327 2.522723 1.453015 2.454495 3.369652 19 H 2.457721 2.659507 2.110148 3.395175 4.178886 20 H 3.708400 3.243541 2.109380 2.745072 3.719516 21 H 3.685682 3.232922 2.105660 2.717154 3.698109 22 O 2.413042 1.229495 2.278230 2.741020 2.246778 23 H 1.099612 2.141194 2.805831 4.149724 4.428361 24 H 1.096787 2.177540 2.721367 4.136063 4.486981 25 H 2.137061 2.669128 4.025281 5.007312 4.708050 26 C 3.073785 4.581888 5.456766 6.865456 7.056536 27 C 4.102319 5.507398 6.385103 7.756855 7.913339 28 C 5.041835 6.429387 7.106957 8.497047 8.782965 29 C 5.177844 6.576976 7.034141 8.455095 8.898958 30 C 4.412175 5.831861 6.209693 7.653667 8.156940 31 C 3.298009 4.797185 5.370405 6.824648 7.213773 32 H 3.066089 4.479077 4.957154 6.384624 6.814709 33 H 4.968086 6.295728 6.473168 7.884487 8.500678 34 H 6.145415 7.490673 7.833467 9.228959 9.737082 35 H 5.941185 7.259214 7.950159 9.297684 9.547811 36 H 4.494033 5.775834 6.790940 8.083301 8.103496 37 H 2.675268 3.994703 5.007426 6.296927 6.355362 16 17 18 19 20 16 H 0.000000 17 H 1.779901 0.000000 18 C 2.732855 2.730450 0.000000 19 H 3.718346 3.729964 1.088321 0.000000 20 H 3.127095 2.561950 1.099177 1.772560 0.000000 21 H 2.533556 3.085747 1.099214 1.771407 1.775413 22 O 3.483045 3.515070 3.633988 3.883116 4.274053 23 H 4.504407 4.911385 2.973338 2.371746 3.919848 24 H 4.802670 4.555400 2.743956 2.047371 3.273528 25 H 5.614212 5.790914 4.897184 4.561654 5.685298 26 C 7.455286 7.383022 5.425125 4.496376 5.994922 27 C 8.460563 8.145230 6.359857 5.453078 6.754887 28 C 9.188629 8.764543 6.836686 5.872776 7.078738 29 C 9.032697 8.701471 6.492264 5.459880 6.707773 30 C 8.106623 7.999551 5.580611 4.501830 5.941215 31 C 7.273994 7.317467 4.987732 3.941274 5.553485 32 H 6.692094 6.975210 4.529918 3.508789 5.243963 33 H 8.223054 8.204330 5.632658 4.558705 5.959089 34 H 9.793632 9.391493 7.166036 6.148290 7.266214 35 H 10.049511 9.495321 7.716305 6.793328 7.868423 36 H 8.857225 8.474032 6.966118 6.150766 7.355214 37 H 6.694639 7.078445 5.244748 4.491594 6.113102 21 22 23 24 25 21 H 0.000000 22 O 4.253005 0.000000 23 H 3.427929 3.041921 0.000000 24 H 3.637635 3.195015 1.750750 0.000000 25 H 5.529747 2.498750 2.567566 3.044287 0.000000 26 C 6.121577 5.231269 3.173599 2.855254 3.493772 27 C 7.168335 6.073580 4.430711 3.699594 4.372225 28 C 7.633861 7.133954 5.318027 4.398457 5.663337 29 C 7.169285 7.463770 5.248263 4.424880 6.197348 30 C 6.123405 6.806899 4.243480 3.747048 5.621788 31 C 5.535994 5.686164 3.060941 2.894275 4.317026 32 H 4.901610 5.412919 2.485008 2.880177 4.196390 33 H 6.022793 7.362096 4.640721 4.288182 6.374248 34 H 7.814730 8.419975 6.208119 5.315785 7.262506 35 H 8.563995 7.894431 6.314458 5.276794 6.439589 36 H 7.828185 6.140220 4.966401 4.231865 4.319604 37 H 5.700897 4.448035 2.313078 3.185293 2.435718 26 27 28 29 30 26 C 0.000000 27 C 1.403114 0.000000 28 C 2.438408 1.396400 0.000000 29 C 2.828379 2.422138 1.394552 0.000000 30 C 2.444195 2.785000 2.407847 1.395339 0.000000 31 C 1.405083 2.401064 2.775304 2.416159 1.394928 32 H 2.152287 3.387678 3.863584 3.399775 2.151624 33 H 3.423780 3.872198 3.396263 2.156801 1.087262 34 H 3.915149 3.407817 2.157811 1.086781 2.158843 35 H 3.416868 2.151631 1.087135 2.154924 3.395618 36 H 2.159158 1.085394 2.144364 3.397255 3.870194 37 H 2.113470 3.396072 4.531962 4.758546 3.948138 31 32 33 34 35 31 C 0.000000 32 H 1.088286 0.000000 33 H 2.154064 2.474329 0.000000 34 H 3.403422 4.299473 2.490137 0.000000 35 H 3.862395 4.950679 4.298620 2.487144 0.000000 36 H 3.392002 4.293900 4.957392 4.292830 2.459146 37 H 2.564925 2.308364 4.615736 5.821003 5.491329 36 37 36 H 0.000000 37 H 3.780067 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152764 -1.302111 -0.875027 2 6 0 -1.884522 -2.653686 -0.929786 3 1 0 -2.802168 -2.576769 -1.522895 4 1 0 -1.242073 -3.413366 -1.390229 5 1 0 -2.163357 -3.021916 0.062200 6 6 0 0.215773 -1.407653 -0.114362 7 6 0 0.090713 -1.745598 1.381862 8 1 0 1.085329 -1.894733 1.808384 9 1 0 -0.409399 -0.944929 1.937456 10 1 0 -0.474217 -2.670168 1.543246 11 6 0 1.041806 -0.120116 -0.311182 12 6 0 2.533075 -0.300151 0.005284 13 7 0 3.318646 0.836614 0.038492 14 6 0 4.749680 0.704470 0.270997 15 1 0 4.977848 -0.348780 0.424620 16 1 0 5.317129 1.081224 -0.590795 17 1 0 5.047430 1.280891 1.157187 18 6 0 2.854061 2.194589 -0.188044 19 1 0 1.784008 2.221703 -0.384754 20 1 0 3.059305 2.826907 0.687307 21 1 0 3.371975 2.638234 -1.050143 22 8 0 3.016198 -1.416909 0.181639 23 1 0 0.962393 0.219103 -1.354145 24 1 0 0.613738 0.686198 0.296730 25 1 0 0.778456 -2.223283 -0.583879 26 6 0 -2.031184 -0.157687 -0.370144 27 6 0 -2.930590 -0.295519 0.697939 28 6 0 -3.702898 0.782377 1.135673 29 6 0 -3.598108 2.025405 0.512233 30 6 0 -2.714378 2.181697 -0.556207 31 6 0 -1.945934 1.100923 -0.988926 32 1 0 -1.258864 1.229768 -1.823013 33 1 0 -2.629672 3.142417 -1.058183 34 1 0 -4.205011 2.861384 0.849724 35 1 0 -4.392137 0.646363 1.965319 36 1 0 -3.038028 -1.255507 1.192872 37 1 0 -0.891177 -1.047409 -1.911421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8247730 0.2934206 0.2414668 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1104.3829360678 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.64D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001647 -0.002728 -0.002412 Ang= 0.46 deg. 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) = -676.130018503 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002381824 -0.002341513 -0.001632711 2 6 -0.000397114 -0.000290538 -0.000226642 3 1 0.000097370 0.000159574 -0.000117114 4 1 0.000124522 -0.000069497 -0.000067499 5 1 -0.000031345 -0.000350772 0.000240846 6 6 0.000005574 -0.001214637 -0.000787058 7 6 0.001133846 0.001405947 0.000752341 8 1 -0.000315374 0.000207744 -0.000542832 9 1 0.000579646 -0.000514050 -0.000288149 10 1 0.000297982 0.000110804 0.000082377 11 6 -0.001325875 -0.001547612 0.000335639 12 6 -0.000078142 0.001935789 -0.001601025 13 7 0.001182346 -0.000195205 0.002860274 14 6 0.000398864 -0.000836808 0.000529487 15 1 -0.000185491 -0.000011796 0.000202998 16 1 0.000063038 0.000075345 -0.000081659 17 1 -0.000260717 0.000150865 0.000002436 18 6 -0.000025267 0.000638493 0.000313464 19 1 -0.000086014 0.000061117 -0.000410650 20 1 -0.000191291 0.000070278 0.000135513 21 1 0.000017873 0.000005802 -0.000130345 22 8 0.000343946 -0.000763644 -0.001041293 23 1 -0.000562036 0.000397223 -0.000237633 24 1 -0.000509402 0.000350106 0.000728391 25 1 0.000878358 0.000559711 0.000120497 26 6 0.001257234 0.001228540 -0.000485281 27 6 -0.000442276 0.000767189 -0.000046767 28 6 -0.000189756 -0.000083905 0.000460520 29 6 0.000499020 -0.000358954 -0.000188088 30 6 -0.000018705 0.000227836 -0.000018201 31 6 -0.000580587 -0.000243558 0.000562719 32 1 0.001351024 -0.000164073 0.000141184 33 1 -0.000076129 0.000128621 -0.000018062 34 1 -0.000080515 -0.000053675 -0.000055645 35 1 -0.000010155 0.000019909 0.000054669 36 1 -0.000377402 -0.000089903 0.000334501 37 1 -0.000105224 0.000629247 0.000118799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002860274 RMS 0.000712031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003458260 RMS 0.000807181 Search for a local minimum. Step number 10 out of a maximum of 201 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 6 5 8 7 9 10 DE= -1.65D-04 DEPred=-3.23D-04 R= 5.12D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 6.0000D-01 8.8703D-01 Trust test= 5.12D-01 RLast= 2.96D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00160 0.00230 0.00230 0.00233 0.00237 Eigenvalues --- 0.00237 0.00240 0.00269 0.00521 0.00762 Eigenvalues --- 0.01230 0.01760 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01770 0.01841 0.03285 Eigenvalues --- 0.03698 0.04004 0.04187 0.04788 0.05005 Eigenvalues --- 0.05088 0.05233 0.05312 0.05477 0.05540 Eigenvalues --- 0.05556 0.06156 0.06886 0.07035 0.07083 Eigenvalues --- 0.07280 0.09446 0.12374 0.13402 0.15726 Eigenvalues --- 0.15983 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16014 0.16042 0.16142 0.16181 Eigenvalues --- 0.16304 0.18320 0.18605 0.20596 0.21971 Eigenvalues --- 0.21992 0.22553 0.22867 0.23956 0.24942 Eigenvalues --- 0.25406 0.26287 0.27972 0.28183 0.28436 Eigenvalues --- 0.28516 0.29617 0.29863 0.30368 0.30729 Eigenvalues --- 0.34322 0.34526 0.34657 0.34742 0.34784 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 0.34821 0.34969 Eigenvalues --- 0.35158 0.38100 0.38592 0.39122 0.41499 Eigenvalues --- 0.41769 0.41796 0.45116 0.47339 0.77205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.41762223D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.73048 0.26952 Iteration 1 RMS(Cart)= 0.12177396 RMS(Int)= 0.00393908 Iteration 2 RMS(Cart)= 0.00843029 RMS(Int)= 0.00008281 Iteration 3 RMS(Cart)= 0.00003572 RMS(Int)= 0.00008131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90626 -0.00027 0.00124 -0.00868 -0.00744 2.89882 R2 2.96551 -0.00165 -0.00212 0.00061 -0.00150 2.96401 R3 2.88840 -0.00059 -0.00032 -0.00761 -0.00792 2.88048 R4 2.07648 0.00041 0.00040 -0.00077 -0.00037 2.07611 R5 2.06989 0.00007 0.00004 0.00028 0.00032 2.07021 R6 2.07170 -0.00013 -0.00018 0.00095 0.00078 2.07247 R7 2.06783 0.00041 -0.00018 0.00276 0.00258 2.07041 R8 2.90830 -0.00177 -0.00119 0.00091 -0.00028 2.90802 R9 2.91460 -0.00147 -0.00150 0.00449 0.00299 2.91760 R10 2.07208 0.00010 0.00013 -0.00008 0.00006 2.07214 R11 2.06441 0.00046 0.00012 0.00051 0.00063 2.06504 R12 2.06998 0.00076 0.00042 0.00000 0.00043 2.07040 R13 2.07011 0.00009 -0.00040 0.00317 0.00277 2.07288 R14 2.90087 -0.00112 -0.00029 -0.00266 -0.00296 2.89791 R15 2.07797 -0.00001 -0.00017 0.00166 0.00149 2.07946 R16 2.07263 -0.00071 0.00061 -0.00191 -0.00130 2.07133 R17 2.61197 -0.00346 -0.00175 -0.00936 -0.01111 2.60085 R18 2.32341 -0.00116 -0.00014 -0.00240 -0.00254 2.32087 R19 2.75108 -0.00044 0.00024 -0.00684 -0.00659 2.74449 R20 2.74580 -0.00036 -0.00012 -0.00493 -0.00506 2.74075 R21 2.05711 0.00025 0.00019 -0.00073 -0.00054 2.05657 R22 2.07580 0.00012 -0.00006 0.00126 0.00119 2.07699 R23 2.07547 -0.00001 0.00000 0.00056 0.00056 2.07604 R24 2.05663 -0.00026 0.00008 -0.00140 -0.00132 2.05530 R25 2.07714 -0.00006 -0.00006 0.00082 0.00075 2.07790 R26 2.07721 0.00010 -0.00007 0.00128 0.00121 2.07842 R27 2.65150 -0.00030 -0.00006 -0.00223 -0.00228 2.64922 R28 2.65522 -0.00022 -0.00003 -0.00325 -0.00327 2.65195 R29 2.63881 -0.00002 0.00049 -0.00466 -0.00417 2.63464 R30 2.05110 0.00048 -0.00021 0.00271 0.00250 2.05360 R31 2.63532 0.00034 0.00000 0.00069 0.00068 2.63600 R32 2.05439 0.00001 0.00002 -0.00023 -0.00020 2.05419 R33 2.63681 0.00037 0.00019 -0.00067 -0.00048 2.63632 R34 2.05372 0.00001 -0.00003 0.00008 0.00005 2.05377 R35 2.63603 0.00008 0.00017 -0.00282 -0.00266 2.63338 R36 2.05463 -0.00001 0.00003 -0.00031 -0.00029 2.05434 R37 2.05656 -0.00031 0.00015 0.00091 0.00106 2.05763 A1 1.95314 -0.00220 -0.00168 0.00654 0.00487 1.95801 A2 1.97831 -0.00177 0.00183 -0.01438 -0.01255 1.96576 A3 1.85813 0.00064 -0.00170 0.00806 0.00637 1.86450 A4 1.97298 0.00334 -0.00193 0.00940 0.00748 1.98047 A5 1.83917 0.00012 0.00227 -0.01039 -0.00813 1.83104 A6 1.84919 0.00000 0.00148 0.00062 0.00212 1.85131 A7 1.93498 -0.00018 -0.00015 0.00056 0.00041 1.93539 A8 1.92315 -0.00002 -0.00094 0.00522 0.00428 1.92743 A9 1.96568 0.00008 0.00109 -0.00379 -0.00270 1.96298 A10 1.88829 0.00000 -0.00038 0.00018 -0.00020 1.88810 A11 1.87657 0.00006 0.00042 -0.00292 -0.00250 1.87407 A12 1.87223 0.00005 -0.00007 0.00069 0.00063 1.87286 A13 1.99890 -0.00211 -0.00288 0.01192 0.00906 2.00797 A14 1.92736 0.00302 0.00142 -0.00859 -0.00724 1.92013 A15 1.86501 -0.00072 0.00040 -0.01149 -0.01109 1.85393 A16 1.92932 -0.00043 -0.00015 0.00750 0.00735 1.93667 A17 1.86989 0.00114 0.00157 -0.00348 -0.00190 1.86799 A18 1.86657 -0.00093 -0.00018 0.00311 0.00288 1.86945 A19 1.91301 -0.00039 0.00029 -0.00418 -0.00388 1.90913 A20 1.94949 -0.00035 -0.00158 0.00668 0.00509 1.95459 A21 1.95031 -0.00017 -0.00029 0.00316 0.00286 1.95317 A22 1.89382 0.00032 0.00070 -0.00246 -0.00176 1.89206 A23 1.87212 0.00045 0.00108 -0.00337 -0.00229 1.86983 A24 1.88257 0.00020 -0.00007 -0.00032 -0.00040 1.88217 A25 1.97803 -0.00140 -0.00227 0.01010 0.00780 1.98583 A26 1.91759 0.00059 0.00013 -0.00092 -0.00078 1.91681 A27 1.91128 0.00022 0.00064 -0.00270 -0.00214 1.90915 A28 1.87745 -0.00005 0.00118 -0.01172 -0.01051 1.86694 A29 1.92955 0.00063 -0.00079 0.01082 0.01000 1.93955 A30 1.84495 0.00012 0.00136 -0.00695 -0.00557 1.83938 A31 2.04950 0.00071 0.00022 -0.00121 -0.00159 2.04791 A32 2.11511 0.00031 0.00071 -0.00262 -0.00251 2.11260 A33 2.11794 -0.00100 -0.00078 0.00579 0.00441 2.12234 A34 2.08044 -0.00144 -0.00068 -0.00090 -0.00164 2.07880 A35 2.19342 0.00159 0.00059 0.00555 0.00607 2.19949 A36 2.00869 -0.00015 0.00019 -0.00557 -0.00544 2.00325 A37 1.89273 -0.00006 0.00016 -0.00181 -0.00165 1.89107 A38 1.92982 -0.00014 -0.00016 0.00151 0.00135 1.93117 A39 1.92593 0.00044 0.00040 0.00074 0.00114 1.92707 A40 1.91165 0.00006 0.00002 -0.00030 -0.00028 1.91137 A41 1.91464 -0.00020 -0.00036 0.00095 0.00059 1.91523 A42 1.88912 -0.00010 -0.00005 -0.00107 -0.00112 1.88800 A43 1.94533 0.00054 0.00027 0.00323 0.00350 1.94882 A44 1.93240 -0.00045 -0.00072 0.00259 0.00187 1.93427 A45 1.92712 0.00006 0.00000 0.00090 0.00090 1.92802 A46 1.88936 0.00000 0.00001 -0.00098 -0.00098 1.88838 A47 1.88751 -0.00021 0.00029 -0.00314 -0.00285 1.88466 A48 1.88013 0.00004 0.00017 -0.00297 -0.00280 1.87733 A49 2.14872 -0.00336 0.00157 -0.01208 -0.01057 2.13814 A50 2.08328 0.00329 -0.00142 0.00858 0.00709 2.09037 A51 2.05118 0.00007 -0.00017 0.00357 0.00337 2.05454 A52 2.11451 0.00031 0.00006 -0.00105 -0.00097 2.11354 A53 2.09145 -0.00018 0.00075 -0.00348 -0.00274 2.08871 A54 2.07720 -0.00013 -0.00080 0.00450 0.00369 2.08089 A55 2.10173 -0.00016 0.00019 -0.00153 -0.00134 2.10039 A56 2.08667 0.00003 -0.00022 0.00048 0.00026 2.08693 A57 2.09477 0.00014 0.00002 0.00106 0.00108 2.09586 A58 2.08260 -0.00030 -0.00042 0.00180 0.00137 2.08397 A59 2.10001 0.00015 0.00026 -0.00119 -0.00092 2.09909 A60 2.10054 0.00015 0.00016 -0.00065 -0.00048 2.10006 A61 2.09399 0.00025 0.00026 -0.00110 -0.00085 2.09314 A62 2.09652 0.00003 0.00012 0.00055 0.00067 2.09719 A63 2.09264 -0.00028 -0.00037 0.00051 0.00013 2.09277 A64 2.12232 -0.00017 0.00009 -0.00175 -0.00164 2.12068 A65 2.07359 0.00088 0.00081 -0.00209 -0.00129 2.07230 A66 2.08727 -0.00071 -0.00090 0.00385 0.00294 2.09020 D1 -3.07300 0.00068 -0.00152 0.03458 0.03305 -3.03994 D2 -0.98306 0.00056 -0.00270 0.03856 0.03586 -0.94720 D3 1.10666 0.00067 -0.00271 0.04054 0.03782 1.14448 D4 0.95382 -0.00048 0.00107 0.02821 0.02928 0.98310 D5 3.04376 -0.00060 -0.00010 0.03219 0.03209 3.07584 D6 -1.14971 -0.00049 -0.00012 0.03417 0.03404 -1.11567 D7 -1.07222 0.00007 -0.00065 0.03019 0.02954 -1.04268 D8 1.01772 -0.00005 -0.00182 0.03417 0.03235 1.05007 D9 3.10744 0.00006 -0.00184 0.03614 0.03431 -3.14144 D10 -1.14073 0.00049 -0.01582 0.09572 0.07989 -1.06083 D11 2.95100 0.00022 -0.01454 0.08336 0.06884 3.01984 D12 0.92696 0.00017 -0.01530 0.09058 0.07524 1.00221 D13 1.11842 -0.00101 -0.01642 0.08965 0.07324 1.19166 D14 -1.07303 -0.00127 -0.01514 0.07729 0.06218 -1.01085 D15 -3.09707 -0.00133 -0.01589 0.08451 0.06859 -3.02848 D16 3.13007 0.00074 -0.01427 0.08890 0.07464 -3.07848 D17 0.93861 0.00048 -0.01299 0.07654 0.06358 1.00219 D18 -1.08543 0.00043 -0.01374 0.08376 0.06999 -1.01544 D19 0.71490 0.00013 -0.00912 0.09630 0.08719 0.80208 D20 -2.43017 0.00039 -0.01239 0.12068 0.10827 -2.32190 D21 -1.53133 0.00182 -0.00666 0.09151 0.08488 -1.44645 D22 1.60679 0.00208 -0.00993 0.11589 0.10596 1.71275 D23 2.74621 -0.00003 -0.00928 0.09880 0.08953 2.83574 D24 -0.39885 0.00023 -0.01254 0.12318 0.11061 -0.28824 D25 3.04624 -0.00100 0.01021 -0.05056 -0.04036 3.00587 D26 -1.13745 -0.00109 0.01026 -0.05214 -0.04190 -1.17935 D27 0.97334 -0.00120 0.00886 -0.04563 -0.03678 0.93656 D28 -1.04652 0.00107 0.00976 -0.04659 -0.03681 -1.08333 D29 1.05298 0.00098 0.00981 -0.04817 -0.03835 1.01463 D30 -3.11942 0.00087 0.00841 -0.04166 -0.03322 3.13055 D31 0.98130 0.00038 0.01036 -0.04092 -0.03057 0.95073 D32 3.08080 0.00029 0.01041 -0.04250 -0.03210 3.04870 D33 -1.09160 0.00018 0.00901 -0.03598 -0.02698 -1.11857 D34 -2.82150 -0.00014 -0.01025 0.02342 0.01317 -2.80833 D35 -0.72079 -0.00072 -0.01016 0.01456 0.00439 -0.71640 D36 1.29832 -0.00012 -0.00808 0.00411 -0.00396 1.29436 D37 1.23144 0.00065 -0.00744 0.00863 0.00120 1.23265 D38 -2.95103 0.00007 -0.00736 -0.00024 -0.00758 -2.95861 D39 -0.93192 0.00067 -0.00527 -0.01068 -0.01593 -0.94785 D40 -0.79844 0.00005 -0.00913 0.00707 -0.00208 -0.80052 D41 1.30227 -0.00053 -0.00905 -0.00180 -0.01086 1.29141 D42 -2.96180 0.00007 -0.00696 -0.01224 -0.01922 -2.98102 D43 -2.98829 0.00007 -0.01229 0.05094 0.03856 -2.94974 D44 0.19123 -0.00047 -0.01910 -0.00743 -0.02650 0.16473 D45 1.17155 0.00025 -0.01183 0.05389 0.04199 1.21354 D46 -1.93211 -0.00029 -0.01865 -0.00448 -0.02307 -1.95518 D47 -0.83493 -0.00019 -0.01370 0.06306 0.04934 -0.78559 D48 2.34459 -0.00073 -0.02051 0.00469 -0.01571 2.32888 D49 -3.09032 -0.00090 -0.01403 -0.16040 -0.17448 3.01838 D50 0.01088 -0.00090 -0.00970 -0.18936 -0.19917 -0.18829 D51 0.01327 -0.00033 -0.00719 -0.10213 -0.10920 -0.09593 D52 3.11448 -0.00033 -0.00286 -0.13108 -0.13389 2.98059 D53 -0.03431 0.00003 0.00546 -0.03902 -0.03351 -0.06782 D54 2.06189 -0.00002 0.00549 -0.03961 -0.03408 2.02781 D55 -2.13184 0.00005 0.00557 -0.03950 -0.03388 -2.16572 D56 -3.13968 -0.00002 0.00157 -0.01329 -0.01177 3.13173 D57 -1.04348 -0.00007 0.00159 -0.01389 -0.01234 -1.05582 D58 1.04598 0.00000 0.00168 -0.01377 -0.01214 1.03383 D59 0.00877 0.00000 -0.00179 0.00021 -0.00157 0.00720 D60 2.11297 0.00006 -0.00209 0.00289 0.00082 2.11380 D61 -2.08954 -0.00014 -0.00234 0.00143 -0.00089 -2.09043 D62 3.11144 -0.00002 0.00237 -0.02761 -0.02526 3.08617 D63 -1.06754 0.00003 0.00207 -0.02493 -0.02287 -1.09041 D64 1.01313 -0.00016 0.00182 -0.02639 -0.02459 0.98854 D65 3.12872 0.00011 -0.00173 0.01647 0.01466 -3.13981 D66 -0.02022 0.00024 -0.00063 0.01271 0.01203 -0.00820 D67 -0.00946 -0.00015 0.00149 -0.00750 -0.00602 -0.01548 D68 3.12478 -0.00002 0.00259 -0.01126 -0.00865 3.11613 D69 -3.12851 -0.00014 0.00184 -0.01781 -0.01607 3.13860 D70 0.00891 0.00039 0.00419 -0.01545 -0.01136 -0.00245 D71 0.00980 0.00010 -0.00122 0.00519 0.00398 0.01378 D72 -3.13596 0.00062 0.00112 0.00755 0.00870 -3.12727 D73 0.00388 0.00008 -0.00076 0.00404 0.00327 0.00715 D74 3.14089 0.00007 -0.00101 0.00690 0.00589 -3.13641 D75 -3.13042 -0.00005 -0.00186 0.00780 0.00591 -3.12451 D76 0.00659 -0.00006 -0.00211 0.01066 0.00853 0.01512 D77 0.00175 0.00004 -0.00029 0.00197 0.00169 0.00344 D78 3.13411 0.00000 0.00075 -0.00257 -0.00181 3.13230 D79 -3.13524 0.00005 -0.00003 -0.00090 -0.00094 -3.13618 D80 -0.00288 0.00001 0.00100 -0.00544 -0.00444 -0.00732 D81 -0.00146 -0.00009 0.00055 -0.00426 -0.00370 -0.00516 D82 3.13081 -0.00018 0.00100 -0.00899 -0.00801 3.12280 D83 -3.13381 -0.00004 -0.00048 0.00028 -0.00020 -3.13401 D84 -0.00155 -0.00013 -0.00004 -0.00445 -0.00450 -0.00605 D85 -0.00449 0.00001 0.00022 0.00064 0.00084 -0.00365 D86 3.14131 -0.00052 -0.00214 -0.00173 -0.00391 3.13740 D87 -3.13677 0.00010 -0.00022 0.00535 0.00513 -3.13165 D88 0.00902 -0.00043 -0.00258 0.00299 0.00038 0.00940 Item Value Threshold Converged? Maximum Force 0.003458 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.469260 0.001800 NO RMS Displacement 0.122984 0.001200 NO Predicted change in Energy=-4.903266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033760 -0.093233 -0.067996 2 6 0 0.116610 0.136489 1.441225 3 1 0 1.169239 0.272095 1.712741 4 1 0 -0.434385 1.033479 1.748760 5 1 0 -0.268560 -0.701420 2.032766 6 6 0 -1.537105 -0.145489 -0.512256 7 6 0 -2.368186 -1.269017 0.132003 8 1 0 -3.420830 -1.137579 -0.130328 9 1 0 -2.048691 -2.261023 -0.205943 10 1 0 -2.303168 -1.249894 1.226830 11 6 0 -1.631376 -0.202269 -2.052254 12 6 0 -3.003518 0.204381 -2.603171 13 7 0 -3.246683 -0.038267 -3.935924 14 6 0 -4.581124 0.186901 -4.462988 15 1 0 -5.231885 0.470780 -3.638189 16 1 0 -4.570664 0.988387 -5.215002 17 1 0 -4.963665 -0.725719 -4.940159 18 6 0 -2.262836 -0.439164 -4.923250 19 1 0 -1.272473 -0.539938 -4.485137 20 1 0 -2.536221 -1.401743 -5.379071 21 1 0 -2.202825 0.305260 -5.730661 22 8 0 -3.857835 0.699483 -1.872849 23 1 0 -0.891648 0.480380 -2.496863 24 1 0 -1.347852 -1.203207 -2.397465 25 1 0 -1.983048 0.805217 -0.196552 26 6 0 0.787941 -1.276602 -0.565874 27 6 0 0.807857 -2.511927 0.096632 28 6 0 1.572058 -3.574446 -0.383808 29 6 0 2.343005 -3.423421 -1.536459 30 6 0 2.346054 -2.197697 -2.202676 31 6 0 1.578080 -1.140863 -1.717678 32 1 0 1.585552 -0.184188 -2.237588 33 1 0 2.955955 -2.061010 -3.092140 34 1 0 2.944996 -4.249799 -1.905047 35 1 0 1.565437 -4.523108 0.146879 36 1 0 0.226525 -2.644610 1.005150 37 1 0 0.377906 0.794517 -0.567412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533992 0.000000 3 H 2.179839 1.095508 0.000000 4 H 2.174990 1.096706 1.775561 0.000000 5 H 2.199597 1.095614 1.765620 1.765795 0.000000 6 C 1.568485 2.574951 3.528355 2.778156 2.897482 7 C 2.621452 3.140656 4.169788 3.413938 2.888511 8 H 3.544966 4.075108 5.143230 4.142863 3.847858 9 H 2.962818 3.626259 4.522511 4.156993 3.257767 10 H 2.857385 2.797025 3.822325 2.996424 2.256100 11 C 2.549813 3.921047 4.716318 4.172238 4.335183 12 C 3.916012 5.108518 6.003632 5.121246 5.458241 13 N 5.028595 6.344763 7.176637 6.432208 6.703302 14 C 6.330320 7.545263 8.438814 7.516513 7.847430 15 H 6.331263 7.383671 8.345437 7.235458 7.626820 16 H 6.945867 8.185452 9.025142 8.099680 8.596144 17 H 6.960027 8.202113 9.103254 8.267454 8.406324 18 C 5.353685 6.819068 7.504760 7.073022 7.241000 19 H 4.609239 6.124449 6.710816 6.483788 6.596740 20 H 6.015149 7.477974 8.174715 7.820102 7.782549 21 H 6.076957 7.539510 8.171667 7.720066 8.063844 22 O 4.302260 5.205407 6.189555 4.994759 5.486279 23 H 2.639014 4.079630 4.691631 4.305847 4.722545 24 H 2.895739 4.321456 5.040442 4.798789 4.587332 25 H 2.150223 2.745555 3.723779 2.496937 3.190498 26 C 1.524282 2.544790 2.781355 3.491144 2.863557 27 C 2.566223 3.049567 3.239318 4.103973 2.860983 28 C 3.846717 4.384075 4.399278 5.459545 4.181146 29 C 4.346901 5.147465 5.058840 6.194394 5.193162 30 C 3.827420 4.867942 4.776532 5.812503 5.197502 31 C 2.533181 3.707585 3.732476 4.560041 4.203453 32 H 2.708795 3.974202 3.998326 4.631827 4.684142 33 H 4.685722 5.782930 5.632283 6.671175 6.205694 34 H 5.433672 6.199744 6.057163 7.258344 6.198735 35 H 4.714593 5.048393 5.059927 6.118903 4.639549 36 H 2.780092 2.817225 3.145880 3.810262 2.253240 37 H 1.098629 2.129764 2.469460 2.466084 3.068660 6 7 8 9 10 6 C 0.000000 7 C 1.538856 0.000000 8 H 2.162991 1.092773 0.000000 9 H 2.197961 1.095610 1.774996 0.000000 10 H 2.197949 1.096922 1.761720 1.771998 0.000000 11 C 1.543925 2.540043 2.787607 2.796692 3.507308 12 C 2.577732 3.171076 2.844286 3.568840 4.156238 13 N 3.828271 4.339877 3.965019 4.504286 5.386306 14 C 4.998482 5.303842 4.676802 5.525214 6.295037 15 H 4.878795 5.044008 4.262843 5.419944 5.933508 16 H 5.709989 6.207837 5.629899 6.481488 7.186699 17 H 5.628881 5.723505 5.067982 5.767759 6.736821 18 C 4.479933 5.123996 4.980044 5.061425 6.203418 19 H 4.001175 4.801054 4.892543 4.677195 5.847472 20 H 5.124675 5.515232 5.329317 5.266622 6.611754 21 H 5.279972 6.072604 5.910080 6.093610 7.129884 22 O 2.819748 3.180169 2.569465 3.849179 3.978073 23 H 2.178759 3.485898 3.822962 3.755311 4.341903 24 H 2.169931 2.728300 3.072696 2.532375 3.748376 25 H 1.096529 2.135116 2.417862 3.066957 2.520312 26 C 2.586142 3.232371 4.233530 3.024090 3.573437 27 C 3.386682 3.410765 4.452205 2.883465 3.542393 28 C 4.630458 4.594190 5.561610 3.855715 4.797402 29 C 5.181610 5.442476 6.357993 4.733755 5.826397 30 C 4.706166 5.342025 6.218957 4.827498 5.854494 31 C 3.485425 4.360132 5.244882 4.085776 4.872997 32 H 3.567808 4.735383 5.514830 4.652800 5.316019 33 H 5.523822 6.274458 7.091434 5.780711 6.853450 34 H 6.234939 6.423748 7.304744 5.637295 6.808179 35 H 5.405901 5.105166 6.033366 4.278251 5.181344 36 H 3.414457 3.063848 4.106537 2.605857 2.897191 37 H 2.133992 3.505477 4.284207 3.918592 3.819303 11 12 13 14 15 11 C 0.000000 12 C 1.533509 0.000000 13 N 2.486831 1.376313 0.000000 14 C 3.829375 2.438866 1.452319 0.000000 15 H 3.991472 2.471406 2.070942 1.088288 0.000000 16 H 4.478845 3.145198 2.107839 1.099097 1.786468 17 H 4.440512 3.188851 2.104544 1.098591 1.788484 18 C 2.949149 2.519033 1.450340 2.445048 3.360749 19 H 2.482288 2.663141 2.109695 3.387618 4.173226 20 H 3.650369 3.240928 2.108671 2.746748 3.715321 21 H 3.756969 3.229934 2.104455 2.697649 3.685246 22 O 2.408831 1.228151 2.274657 2.737647 2.248721 23 H 1.100402 2.132480 2.808217 4.190945 4.487803 24 H 1.096100 2.182854 2.707305 4.080789 4.407646 25 H 2.140638 2.682198 4.036230 5.033369 4.744646 26 C 3.035887 4.551819 5.400824 6.793836 6.980743 27 C 3.987742 5.403133 6.230553 7.557442 7.702202 28 C 4.941384 6.335693 6.952867 8.285475 8.558533 29 C 5.141748 6.548598 6.961416 8.339218 8.772744 30 C 4.452449 5.877780 6.240672 7.666884 8.161288 31 C 3.360581 4.856421 5.423530 6.872808 7.256816 32 H 3.222312 4.619978 5.124074 6.566430 6.990573 33 H 5.057656 6.394248 6.578463 7.983727 8.587715 34 H 6.111248 7.464041 7.758759 9.103288 9.599429 35 H 5.807361 7.126519 7.742065 9.011952 9.244958 36 H 4.331806 5.618710 6.578024 7.812264 7.814121 37 H 2.689898 3.990816 5.017774 6.335353 6.403455 16 17 18 19 20 16 H 0.000000 17 H 1.779929 0.000000 18 C 2.729302 2.716041 0.000000 19 H 3.707633 3.723769 1.087620 0.000000 20 H 3.143024 2.557760 1.099576 1.771689 0.000000 21 H 2.517782 3.051237 1.099855 1.769532 1.774437 22 O 3.429516 3.558434 3.625671 3.878700 4.295976 23 H 4.602337 4.899561 2.934804 2.267005 3.814988 24 H 4.809170 4.446054 2.792946 2.191798 3.215837 25 H 5.649261 5.807724 4.895758 4.550420 5.659962 26 C 7.447094 7.246987 5.384726 4.488720 5.850861 27 C 8.330314 7.865765 6.238968 5.404546 6.511427 28 C 9.049470 8.461162 6.718850 5.841275 6.822847 29 C 8.988579 8.500012 6.449024 5.484601 6.531439 30 C 8.189397 7.943080 5.633456 4.588194 5.878744 31 C 7.387289 7.304188 5.051803 4.018158 5.513740 32 H 6.938221 7.105588 4.699775 3.653264 5.323567 33 H 8.393769 8.241272 5.763604 4.704647 5.985707 34 H 9.740613 9.174855 7.124044 6.181179 7.086889 35 H 9.837585 9.106442 7.552515 6.736092 7.556629 36 H 8.654592 8.122001 6.797561 6.067939 7.066523 37 H 6.791614 7.068552 5.241071 4.455681 6.038854 21 22 23 24 25 21 H 0.000000 22 O 4.216300 0.000000 23 H 3.493895 3.039024 0.000000 24 H 3.757212 3.193035 1.747131 0.000000 25 H 5.560991 2.517137 2.566730 3.046516 0.000000 26 C 6.174301 5.215010 3.104307 2.814556 3.485505 27 C 7.138493 5.996723 4.309110 3.546879 4.344945 28 C 7.608594 7.068766 5.193887 4.266552 5.644048 29 C 7.222116 7.453987 5.159944 4.392392 6.196084 30 C 6.277242 6.854975 4.212049 3.830390 5.637654 31 C 5.700048 5.741091 3.055342 3.004509 4.333899 32 H 5.176187 5.526696 2.577866 3.109472 4.228434 33 H 6.258917 7.452163 4.649416 4.443101 6.402611 34 H 7.866635 8.412785 6.119206 5.287035 7.263453 35 H 8.488722 7.795296 6.169403 5.097321 6.410985 36 H 7.744328 6.012306 4.824931 4.016727 4.269379 37 H 5.792986 4.433363 2.330929 3.212202 2.389928 26 27 28 29 30 26 C 0.000000 27 C 1.401905 0.000000 28 C 2.434764 1.394192 0.000000 29 C 2.822958 2.419605 1.394910 0.000000 30 C 2.440339 2.784171 2.408898 1.395082 0.000000 31 C 1.403352 2.400995 2.775170 2.414129 1.393522 32 H 2.150390 3.386999 3.864005 3.399699 2.152627 33 H 3.420175 3.871165 3.397164 2.156853 1.087110 34 H 3.909754 3.405038 2.157598 1.086808 2.158342 35 H 3.413549 2.149721 1.087029 2.155818 3.396661 36 H 2.157487 1.086718 2.145753 3.397913 3.870695 37 H 2.111318 3.399762 4.532940 4.753069 3.937136 31 32 33 34 35 31 C 0.000000 32 H 1.088849 0.000000 33 H 2.152755 2.476030 0.000000 34 H 3.401330 4.299752 2.490001 0.000000 35 H 3.862163 4.950991 4.299617 2.487626 0.000000 36 H 3.391422 4.291384 4.957636 4.293712 2.461314 37 H 2.551319 2.281613 4.601589 5.815870 5.495232 36 37 36 H 0.000000 37 H 3.784635 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164512 -1.308545 -0.867224 2 6 0 -1.930309 -2.637568 -0.886839 3 1 0 -2.847334 -2.551283 -1.479931 4 1 0 -1.311786 -3.429417 -1.326348 5 1 0 -2.219571 -2.969035 0.116569 6 6 0 0.224579 -1.435917 -0.150045 7 6 0 0.158547 -1.863044 1.326871 8 1 0 1.169433 -2.056665 1.693987 9 1 0 -0.296489 -1.091063 1.957228 10 1 0 -0.416312 -2.787704 1.460207 11 6 0 1.024419 -0.125139 -0.310740 12 6 0 2.529964 -0.285668 -0.067400 13 7 0 3.279175 0.863975 0.038624 14 6 0 4.676442 0.763790 0.421823 15 1 0 4.897914 -0.279117 0.640145 16 1 0 5.327415 1.114947 -0.391158 17 1 0 4.875239 1.379030 1.310003 18 6 0 2.828995 2.207139 -0.272399 19 1 0 1.793683 2.216462 -0.605506 20 1 0 2.912429 2.861011 0.607690 21 1 0 3.446470 2.644543 -1.070573 22 8 0 3.036503 -1.397631 0.056345 23 1 0 0.903964 0.262563 -1.333512 24 1 0 0.598163 0.643764 0.343879 25 1 0 0.775542 -2.217860 -0.686123 26 6 0 -2.011103 -0.151408 -0.349776 27 6 0 -2.802526 -0.253452 0.802863 28 6 0 -3.567443 0.823493 1.248801 29 6 0 -3.565415 2.028304 0.545806 30 6 0 -2.793955 2.145183 -0.610672 31 6 0 -2.030344 1.065113 -1.049136 32 1 0 -1.432296 1.158066 -1.954282 33 1 0 -2.796868 3.072662 -1.177756 34 1 0 -4.168847 2.864225 0.889691 35 1 0 -4.168436 0.718599 2.148488 36 1 0 -2.830042 -1.188746 1.355515 37 1 0 -0.922555 -1.065455 -1.910943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8070487 0.2970339 0.2441946 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1105.3809950104 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.62D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000565 -0.004967 -0.002448 Ang= -0.64 deg. 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) = -676.129734900 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003289505 -0.001885334 -0.003183232 2 6 -0.000826273 0.000210556 0.002407975 3 1 0.000011114 0.000208840 -0.000267253 4 1 0.000190646 -0.000070500 -0.000039674 5 1 0.000376249 0.000719644 -0.000205491 6 6 0.000230672 0.000219326 -0.001023213 7 6 0.000599752 0.001158019 0.000964074 8 1 -0.000126260 -0.000071209 -0.000900135 9 1 0.000743884 -0.000435465 -0.000417911 10 1 0.000424801 0.000365916 -0.001045595 11 6 0.001577281 0.003151626 -0.000501464 12 6 0.001001543 -0.004429064 0.003337937 13 7 -0.000242144 -0.000338274 -0.000862940 14 6 -0.000951589 0.002286281 -0.000816826 15 1 -0.000614043 0.000585004 -0.000010322 16 1 -0.000924306 0.000072814 0.000216193 17 1 0.000585136 -0.000016911 0.000064839 18 6 0.000950201 -0.002075313 -0.000425727 19 1 0.000644145 -0.000122781 0.000724309 20 1 0.000062016 0.000092148 0.000061423 21 1 -0.000386012 0.000140487 0.000580623 22 8 -0.001901348 0.000334410 0.000150952 23 1 0.000801378 0.000083425 0.001379934 24 1 -0.001755340 -0.000156371 -0.000989659 25 1 0.000128267 0.000341609 -0.000041579 26 6 0.002109683 0.001236613 0.000805399 27 6 -0.001435035 0.000255227 0.001203059 28 6 0.000087044 -0.001230683 -0.000177390 29 6 0.000897241 -0.000754715 -0.000287123 30 6 0.000764752 -0.000656872 -0.000372255 31 6 -0.001312830 0.001199916 0.000113606 32 1 0.001088837 -0.000536141 0.000077101 33 1 -0.000156879 -0.000031075 -0.000211808 34 1 -0.000091948 -0.000054614 -0.000099601 35 1 0.000269411 -0.000074610 0.000075588 36 1 0.000172463 -0.000444720 -0.000642032 37 1 0.000296994 0.000722793 0.000358216 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429064 RMS 0.001086023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003291083 RMS 0.000905452 Search for a local minimum. Step number 11 out of a maximum of 201 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 8 10 11 DE= 2.84D-04 DEPred=-4.90D-04 R=-5.78D-01 Trust test=-5.78D-01 RLast= 4.91D-01 DXMaxT set to 3.00D-01 ITU= -1 1 0 -1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00167 0.00230 0.00231 0.00236 0.00236 Eigenvalues --- 0.00237 0.00254 0.00440 0.00551 0.01215 Eigenvalues --- 0.01329 0.01741 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01773 0.01816 0.03119 Eigenvalues --- 0.03427 0.03865 0.04026 0.04494 0.04997 Eigenvalues --- 0.05060 0.05221 0.05308 0.05359 0.05509 Eigenvalues --- 0.05590 0.06200 0.06852 0.07021 0.07072 Eigenvalues --- 0.07281 0.09527 0.13088 0.13287 0.15643 Eigenvalues --- 0.15752 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16014 0.16039 0.16058 0.16175 0.16274 Eigenvalues --- 0.16393 0.17613 0.18652 0.20302 0.21959 Eigenvalues --- 0.21992 0.22511 0.23246 0.23666 0.24872 Eigenvalues --- 0.25433 0.25904 0.27079 0.28024 0.28278 Eigenvalues --- 0.28509 0.28531 0.29809 0.30191 0.30678 Eigenvalues --- 0.33710 0.34555 0.34680 0.34733 0.34763 Eigenvalues --- 0.34794 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 0.34817 0.34883 Eigenvalues --- 0.35202 0.36810 0.38222 0.39246 0.41116 Eigenvalues --- 0.41793 0.41893 0.43389 0.46759 0.77206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.83435189D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.38145 0.56467 0.05388 Iteration 1 RMS(Cart)= 0.08250554 RMS(Int)= 0.00259368 Iteration 2 RMS(Cart)= 0.00552834 RMS(Int)= 0.00006889 Iteration 3 RMS(Cart)= 0.00001682 RMS(Int)= 0.00006851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89882 0.00201 0.00485 -0.00484 0.00001 2.89884 R2 2.96401 -0.00100 0.00051 -0.01649 -0.01599 2.94802 R3 2.88048 0.00195 0.00484 -0.01295 -0.00811 2.87237 R4 2.07611 0.00053 0.00031 0.00133 0.00164 2.07774 R5 2.07021 -0.00004 -0.00019 0.00036 0.00017 2.07038 R6 2.07247 -0.00016 -0.00052 0.00004 -0.00048 2.07200 R7 2.07041 -0.00079 -0.00163 0.00278 0.00114 2.07155 R8 2.90802 -0.00221 -0.00006 -0.00782 -0.00789 2.90013 R9 2.91760 -0.00277 -0.00215 -0.00360 -0.00575 2.91185 R10 2.07214 0.00023 -0.00001 0.00070 0.00069 2.07283 R11 2.06504 0.00033 -0.00037 0.00101 0.00065 2.06569 R12 2.07040 0.00074 -0.00018 0.00326 0.00308 2.07348 R13 2.07288 -0.00102 -0.00180 0.00190 0.00011 2.07299 R14 2.89791 -0.00045 0.00177 -0.00654 -0.00477 2.89314 R15 2.07946 0.00003 -0.00096 0.00151 0.00055 2.08001 R16 2.07133 0.00000 0.00093 0.00069 0.00161 2.07294 R17 2.60085 0.00053 0.00652 -0.02348 -0.01696 2.58389 R18 2.32087 0.00154 0.00154 -0.00290 -0.00136 2.31951 R19 2.74449 0.00239 0.00413 -0.00522 -0.00109 2.74339 R20 2.74075 0.00079 0.00310 -0.00580 -0.00270 2.73805 R21 2.05657 0.00050 0.00037 0.00054 0.00091 2.05748 R22 2.07699 -0.00010 -0.00075 0.00123 0.00048 2.07748 R23 2.07604 -0.00022 -0.00035 0.00031 -0.00004 2.07600 R24 2.05530 0.00090 0.00083 -0.00081 0.00003 2.05533 R25 2.07790 -0.00012 -0.00048 0.00040 -0.00008 2.07781 R26 2.07842 -0.00035 -0.00076 0.00088 0.00012 2.07854 R27 2.64922 0.00165 0.00140 -0.00194 -0.00055 2.64867 R28 2.65195 0.00078 0.00202 -0.00466 -0.00265 2.64930 R29 2.63464 0.00175 0.00268 -0.00253 0.00014 2.63479 R30 2.05360 -0.00057 -0.00159 0.00307 0.00148 2.05508 R31 2.63600 0.00042 -0.00042 0.00304 0.00262 2.63862 R32 2.05419 0.00010 0.00013 -0.00002 0.00010 2.05429 R33 2.63632 0.00041 0.00034 0.00166 0.00201 2.63833 R34 2.05377 0.00002 -0.00004 0.00012 0.00008 2.05385 R35 2.63338 0.00171 0.00168 -0.00126 0.00042 2.63379 R36 2.05434 0.00008 0.00018 -0.00020 -0.00002 2.05432 R37 2.05763 -0.00050 -0.00063 0.00240 0.00177 2.05940 A1 1.95801 -0.00175 -0.00335 -0.00446 -0.00788 1.95014 A2 1.96576 -0.00028 0.00813 -0.01589 -0.00781 1.95795 A3 1.86450 -0.00019 -0.00428 0.00339 -0.00085 1.86365 A4 1.98047 0.00187 -0.00501 0.00411 -0.00103 1.97944 A5 1.83104 0.00043 0.00548 0.00058 0.00605 1.83709 A6 1.85131 -0.00004 -0.00102 0.01502 0.01398 1.86529 A7 1.93539 -0.00044 -0.00028 -0.00184 -0.00212 1.93327 A8 1.92743 0.00000 -0.00284 0.00235 -0.00049 1.92694 A9 1.96298 0.00050 0.00189 -0.00019 0.00170 1.96468 A10 1.88810 0.00002 0.00005 -0.00213 -0.00209 1.88601 A11 1.87407 0.00004 0.00163 -0.00079 0.00084 1.87491 A12 1.87286 -0.00013 -0.00040 0.00257 0.00217 1.87502 A13 2.00797 -0.00178 -0.00618 -0.00561 -0.01179 1.99617 A14 1.92013 0.00329 0.00476 -0.00510 -0.00026 1.91987 A15 1.85393 -0.00043 0.00694 -0.01718 -0.01021 1.84372 A16 1.93667 -0.00140 -0.00458 0.01187 0.00725 1.94392 A17 1.86799 0.00124 0.00149 0.00972 0.01109 1.87908 A18 1.86945 -0.00092 -0.00181 0.00631 0.00444 1.87389 A19 1.90913 -0.00024 0.00246 -0.00545 -0.00300 1.90612 A20 1.95459 -0.00072 -0.00347 -0.00233 -0.00580 1.94878 A21 1.95317 -0.00056 -0.00183 0.00133 -0.00049 1.95267 A22 1.89206 0.00033 0.00123 0.00166 0.00287 1.89493 A23 1.86983 0.00074 0.00163 0.00514 0.00677 1.87661 A24 1.88217 0.00055 0.00024 0.00009 0.00033 1.88249 A25 1.98583 -0.00269 -0.00528 0.00173 -0.00353 1.98230 A26 1.91681 -0.00067 0.00051 -0.00432 -0.00384 1.91297 A27 1.90915 0.00212 0.00145 0.00201 0.00352 1.91267 A28 1.86694 0.00233 0.00674 -0.00762 -0.00092 1.86603 A29 1.93955 -0.00093 -0.00634 0.00703 0.00071 1.94026 A30 1.83938 0.00001 0.00372 0.00071 0.00442 1.84381 A31 2.04791 -0.00106 0.00103 -0.00507 -0.00452 2.04339 A32 2.11260 0.00186 0.00169 0.00485 0.00606 2.11867 A33 2.12234 -0.00078 -0.00288 0.00110 -0.00225 2.12009 A34 2.07880 0.00035 0.00088 -0.00538 -0.00457 2.07423 A35 2.19949 -0.00242 -0.00364 0.00481 0.00110 2.20060 A36 2.00325 0.00206 0.00340 -0.00185 0.00148 2.00472 A37 1.89107 0.00069 0.00106 -0.00073 0.00033 1.89140 A38 1.93117 0.00127 -0.00086 0.00423 0.00336 1.93453 A39 1.92707 -0.00107 -0.00063 0.00060 -0.00002 1.92705 A40 1.91137 -0.00095 0.00018 -0.00262 -0.00245 1.90892 A41 1.91523 0.00018 -0.00044 0.00005 -0.00038 1.91484 A42 1.88800 -0.00013 0.00068 -0.00157 -0.00089 1.88711 A43 1.94882 -0.00043 -0.00211 0.00388 0.00177 1.95059 A44 1.93427 0.00031 -0.00130 0.00073 -0.00056 1.93370 A45 1.92802 -0.00081 -0.00056 -0.00109 -0.00164 1.92637 A46 1.88838 0.00013 0.00061 -0.00045 0.00016 1.88853 A47 1.88466 0.00052 0.00182 -0.00160 0.00023 1.88489 A48 1.87733 0.00034 0.00176 -0.00172 0.00004 1.87737 A49 2.13814 -0.00061 0.00686 -0.01257 -0.00567 2.13247 A50 2.09037 0.00151 -0.00467 0.00686 0.00224 2.09261 A51 2.05454 -0.00090 -0.00212 0.00555 0.00347 2.05802 A52 2.11354 0.00042 0.00062 -0.00158 -0.00098 2.11256 A53 2.08871 0.00023 0.00184 -0.00019 0.00166 2.09037 A54 2.08089 -0.00065 -0.00244 0.00179 -0.00065 2.08024 A55 2.10039 0.00013 0.00087 -0.00144 -0.00058 2.09981 A56 2.08693 0.00008 -0.00021 -0.00024 -0.00044 2.08649 A57 2.09586 -0.00021 -0.00067 0.00169 0.00102 2.09688 A58 2.08397 -0.00041 -0.00093 0.00015 -0.00077 2.08319 A59 2.09909 0.00022 0.00062 -0.00015 0.00047 2.09956 A60 2.10006 0.00019 0.00033 0.00003 0.00035 2.10041 A61 2.09314 0.00054 0.00057 0.00041 0.00100 2.09414 A62 2.09719 -0.00023 -0.00039 0.00154 0.00115 2.09834 A63 2.09277 -0.00031 -0.00016 -0.00199 -0.00215 2.09062 A64 2.12068 0.00022 0.00103 -0.00306 -0.00207 2.11861 A65 2.07230 0.00075 0.00096 0.00374 0.00465 2.07695 A66 2.09020 -0.00097 -0.00200 -0.00070 -0.00275 2.08745 D1 -3.03994 0.00059 -0.02075 0.05807 0.03735 -3.00259 D2 -0.94720 0.00033 -0.02272 0.05574 0.03305 -0.91415 D3 1.14448 0.00050 -0.02394 0.06050 0.03660 1.18108 D4 0.98310 -0.00023 -0.01790 0.07012 0.05219 1.03529 D5 3.07584 -0.00049 -0.01987 0.06779 0.04789 3.12374 D6 -1.11567 -0.00032 -0.02108 0.07255 0.05145 -1.06422 D7 -1.04268 0.00009 -0.01840 0.05844 0.04003 -1.00265 D8 1.05007 -0.00017 -0.02038 0.05611 0.03573 1.08579 D9 -3.14144 0.00000 -0.02159 0.06087 0.03928 -3.10216 D10 -1.06083 -0.00075 -0.05258 0.03911 -0.01348 -1.07432 D11 3.01984 -0.00021 -0.04549 0.03173 -0.01378 3.00606 D12 1.00221 -0.00053 -0.04960 0.03619 -0.01335 0.98886 D13 1.19166 -0.00106 -0.04858 0.01651 -0.03210 1.15956 D14 -1.01085 -0.00053 -0.04149 0.00914 -0.03240 -1.04325 D15 -3.02848 -0.00085 -0.04560 0.01359 -0.03197 -3.06045 D16 -3.07848 0.00009 -0.04902 0.03694 -0.01209 -3.09057 D17 1.00219 0.00062 -0.04192 0.02956 -0.01239 0.98980 D18 -1.01544 0.00030 -0.04604 0.03402 -0.01196 -1.02740 D19 0.80208 0.00046 -0.05575 0.09605 0.04030 0.84239 D20 -2.32190 0.00021 -0.06945 0.10709 0.03768 -2.28422 D21 -1.44645 0.00153 -0.05383 0.11287 0.05902 -1.38743 D22 1.71275 0.00127 -0.06752 0.12391 0.05640 1.76915 D23 2.83574 0.00006 -0.05724 0.10088 0.04360 2.87935 D24 -0.28824 -0.00019 -0.07093 0.11192 0.04098 -0.24726 D25 3.00587 -0.00049 0.02701 -0.00102 0.02598 3.03185 D26 -1.17935 -0.00070 0.02797 -0.00410 0.02388 -1.15547 D27 0.93656 -0.00091 0.02452 -0.00470 0.01982 0.95639 D28 -1.08333 0.00138 0.02472 -0.00242 0.02224 -1.06110 D29 1.01463 0.00117 0.02568 -0.00550 0.02013 1.03476 D30 3.13055 0.00096 0.02223 -0.00610 0.01608 -3.13656 D31 0.95073 0.00025 0.02098 0.01712 0.03815 0.98888 D32 3.04870 0.00004 0.02194 0.01404 0.03604 3.08474 D33 -1.11857 -0.00017 0.01849 0.01344 0.03199 -1.08659 D34 -2.80833 -0.00128 -0.01020 -0.02229 -0.03249 -2.84082 D35 -0.71640 -0.00056 -0.00475 -0.03398 -0.03873 -0.75513 D36 1.29436 0.00027 0.00084 -0.03441 -0.03358 1.26078 D37 1.23265 -0.00041 -0.00223 -0.02006 -0.02230 1.21035 D38 -2.95861 0.00030 0.00322 -0.03175 -0.02853 -2.98714 D39 -0.94785 0.00113 0.00880 -0.03218 -0.02339 -0.97124 D40 -0.80052 -0.00061 -0.00054 -0.04172 -0.04225 -0.84277 D41 1.29141 0.00011 0.00491 -0.05341 -0.04848 1.24293 D42 -2.98102 0.00094 0.01049 -0.05384 -0.04334 -3.02435 D43 -2.94974 -0.00071 -0.02631 -0.03246 -0.05877 -3.00851 D44 0.16473 0.00032 0.01257 0.00402 0.01666 0.18139 D45 1.21354 0.00018 -0.02834 -0.02274 -0.05111 1.16242 D46 -1.95518 0.00121 0.01054 0.01374 0.02432 -1.93086 D47 -0.78559 -0.00066 -0.03326 -0.02289 -0.05621 -0.84180 D48 2.32888 0.00036 0.00562 0.01360 0.01922 2.34810 D49 3.01838 0.00246 0.10512 0.09445 0.19946 -3.06535 D50 -0.18829 0.00235 0.12126 0.04677 0.16800 -0.02029 D51 -0.09593 0.00138 0.06611 0.05769 0.12382 0.02789 D52 2.98059 0.00127 0.08225 0.01001 0.09236 3.07295 D53 -0.06782 -0.00017 0.02182 -0.05169 -0.02988 -0.09770 D54 2.02781 -0.00014 0.02218 -0.05282 -0.03065 1.99716 D55 -2.16572 -0.00018 0.02207 -0.05167 -0.02960 -2.19532 D56 3.13173 0.00009 0.00760 -0.00949 -0.00188 3.12985 D57 -1.05582 0.00012 0.00795 -0.01061 -0.00266 -1.05847 D58 1.03383 0.00008 0.00785 -0.00946 -0.00161 1.03223 D59 0.00720 0.00006 0.00061 0.01663 0.01727 0.02446 D60 2.11380 0.00013 -0.00093 0.01919 0.01828 2.13208 D61 -2.09043 0.00024 0.00008 0.01681 0.01692 -2.07351 D62 3.08617 -0.00010 0.01610 -0.02938 -0.01330 3.07287 D63 -1.09041 -0.00002 0.01456 -0.02682 -0.01229 -1.10270 D64 0.98854 0.00008 0.01557 -0.02920 -0.01365 0.97490 D65 -3.13981 -0.00022 -0.00941 0.01306 0.00373 -3.13609 D66 -0.00820 -0.00003 -0.00756 0.01592 0.00842 0.00022 D67 -0.01548 0.00005 0.00402 0.00225 0.00629 -0.00920 D68 3.11613 0.00024 0.00587 0.00511 0.01098 3.12711 D69 3.13860 0.00019 0.01031 -0.01487 -0.00448 3.13412 D70 -0.00245 0.00047 0.00786 0.00721 0.01518 0.01273 D71 0.01378 -0.00005 -0.00271 -0.00417 -0.00690 0.00688 D72 -3.12727 0.00023 -0.00515 0.01791 0.01276 -3.11451 D73 0.00715 0.00000 -0.00217 -0.00030 -0.00245 0.00469 D74 -3.13641 -0.00005 -0.00384 0.00356 -0.00029 -3.13669 D75 -3.12451 -0.00020 -0.00403 -0.00314 -0.00713 -3.13164 D76 0.01512 -0.00024 -0.00570 0.00071 -0.00497 0.01016 D77 0.00344 -0.00003 -0.00110 0.00007 -0.00105 0.00240 D78 3.13230 0.00006 0.00127 0.00279 0.00406 3.13635 D79 -3.13618 0.00001 0.00058 -0.00381 -0.00322 -3.13940 D80 -0.00732 0.00010 0.00295 -0.00108 0.00188 -0.00545 D81 -0.00516 0.00003 0.00240 -0.00194 0.00047 -0.00470 D82 3.12280 0.00008 0.00515 -0.00504 0.00013 3.12293 D83 -3.13401 -0.00006 0.00002 -0.00466 -0.00464 -3.13865 D84 -0.00605 -0.00001 0.00277 -0.00777 -0.00498 -0.01103 D85 -0.00365 0.00001 -0.00047 0.00410 0.00363 -0.00002 D86 3.13740 -0.00028 0.00199 -0.01820 -0.01614 3.12125 D87 -3.13165 -0.00004 -0.00322 0.00717 0.00394 -3.12770 D88 0.00940 -0.00033 -0.00075 -0.01513 -0.01583 -0.00643 Item Value Threshold Converged? Maximum Force 0.003291 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.380275 0.001800 NO RMS Displacement 0.083083 0.001200 NO Predicted change in Energy=-8.796489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042313 -0.082219 -0.104690 2 6 0 0.111330 0.164246 1.401563 3 1 0 1.157621 0.364175 1.657764 4 1 0 -0.485695 1.030628 1.710031 5 1 0 -0.216285 -0.691385 2.003444 6 6 0 -1.541870 -0.171351 -0.525475 7 6 0 -2.317102 -1.320697 0.132759 8 1 0 -3.374866 -1.238262 -0.130383 9 1 0 -1.949570 -2.299660 -0.199635 10 1 0 -2.245470 -1.288248 1.226916 11 6 0 -1.656083 -0.223831 -2.061224 12 6 0 -3.057364 0.105411 -2.582688 13 7 0 -3.282440 -0.075170 -3.919230 14 6 0 -4.566641 0.315407 -4.472248 15 1 0 -5.213980 0.622871 -3.652590 16 1 0 -4.450873 1.150059 -5.178315 17 1 0 -5.024132 -0.526204 -5.010068 18 6 0 -2.311207 -0.527296 -4.894749 19 1 0 -1.348503 -0.741171 -4.436046 20 1 0 -2.660996 -1.438957 -5.400211 21 1 0 -2.156817 0.241487 -5.666084 22 8 0 -3.924258 0.560849 -1.842647 23 1 0 -0.967591 0.509551 -2.508049 24 1 0 -1.319312 -1.203571 -2.421778 25 1 0 -1.998078 0.769914 -0.195218 26 6 0 0.789799 -1.261648 -0.581037 27 6 0 0.779904 -2.497619 0.079876 28 6 0 1.557814 -3.561918 -0.374117 29 6 0 2.369943 -3.411265 -1.499905 30 6 0 2.397591 -2.183847 -2.164663 31 6 0 1.614963 -1.125615 -1.706233 32 1 0 1.655763 -0.164555 -2.218420 33 1 0 3.037915 -2.045651 -3.032232 34 1 0 2.979939 -4.239563 -1.850724 35 1 0 1.528077 -4.511401 0.154419 36 1 0 0.161154 -2.632212 0.964008 37 1 0 0.348513 0.810457 -0.613878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533998 0.000000 3 H 2.178383 1.095599 0.000000 4 H 2.174448 1.096453 1.774086 0.000000 5 H 2.201267 1.096219 1.766726 1.767485 0.000000 6 C 1.560025 2.561088 3.512915 2.749135 2.902248 7 C 2.600937 3.116441 4.151883 3.372027 2.882521 8 H 3.527464 4.058010 5.129202 4.108806 3.850834 9 H 2.926378 3.589147 4.494506 4.108597 3.231776 10 H 2.842812 2.773940 3.807514 2.950829 2.253182 11 C 2.540145 3.907077 4.700378 4.143168 4.337413 12 C 3.907200 5.091006 5.984521 5.088903 5.453367 13 N 5.004916 6.315523 7.142130 6.382252 6.697692 14 C 6.301049 7.510520 8.387288 7.442192 7.865991 15 H 6.311172 7.356204 8.298439 7.161051 7.661263 16 H 6.833417 8.067237 8.877206 7.948975 8.538168 17 H 7.005597 8.243707 9.136018 8.257170 8.504824 18 C 5.318895 6.781627 7.467457 7.027285 7.211150 19 H 4.571760 6.085110 6.681090 6.454298 6.538457 20 H 6.061418 7.517991 8.224849 7.834943 7.832597 21 H 5.958609 7.423079 8.039857 7.604108 7.966026 22 O 4.301573 5.193088 6.173901 4.966480 5.487218 23 H 2.642435 4.070426 4.678852 4.277375 4.728665 24 H 2.873509 4.305299 5.023513 4.770577 4.589290 25 H 2.135262 2.714064 3.681929 2.446476 3.185011 26 C 1.519990 2.534600 2.791204 3.482873 2.831421 27 C 2.558176 3.046207 3.289721 4.087502 2.820458 28 C 3.839441 4.373747 4.438795 5.441607 4.127975 29 C 4.341446 5.128755 5.068978 6.179706 5.134177 30 C 3.822756 4.843398 4.758244 5.801676 5.141294 31 C 2.529858 3.685519 3.707440 4.553351 4.159775 32 H 2.712581 3.949388 3.943666 4.631094 4.648252 33 H 4.681172 5.753876 5.598109 6.660959 6.146697 34 H 5.428273 6.180601 6.068338 7.243239 6.136776 35 H 4.706476 5.042243 5.115518 6.098302 4.588487 36 H 2.772360 2.830922 3.233045 3.793595 2.233763 37 H 1.099494 2.129753 2.452383 2.478897 3.070000 6 7 8 9 10 6 C 0.000000 7 C 1.534683 0.000000 8 H 2.157375 1.093116 0.000000 9 H 2.191367 1.097240 1.778435 0.000000 10 H 2.193943 1.096980 1.766436 1.773573 0.000000 11 C 1.540884 2.540398 2.776945 2.803697 3.506027 12 C 2.570105 3.155221 2.814260 3.562375 4.136972 13 N 3.815285 4.347623 3.964427 4.534345 5.387920 14 C 4.996317 5.379902 4.762982 5.651802 6.359247 15 H 4.888152 5.147643 4.387721 5.578572 6.022791 16 H 5.644231 6.234189 5.687133 6.553193 7.199731 17 H 5.688905 5.865825 5.199849 5.978156 6.870346 18 C 4.450745 5.089731 4.933156 5.031517 6.169130 19 H 3.956595 4.706167 4.784556 4.553828 5.759599 20 H 5.159682 5.544908 5.321745 5.319110 6.641852 21 H 5.193694 6.007719 5.858095 6.031787 7.061261 22 O 2.819012 3.166290 2.543713 3.844658 3.957235 23 H 2.173482 3.484946 3.808295 3.766261 4.337628 24 H 2.170478 2.744988 3.078472 2.556669 3.765356 25 H 1.096894 2.140093 2.435676 3.069961 2.513901 26 C 2.574591 3.188390 4.189042 2.954163 3.533024 27 C 3.341947 3.313517 4.346528 2.750880 3.454152 28 C 4.596400 4.504994 5.458032 3.731686 4.711460 29 C 5.171928 5.385579 6.292882 4.645918 5.765829 30 C 4.717673 5.315215 6.193035 4.772060 5.819186 31 C 3.502914 4.345237 5.233964 4.044022 4.851057 32 H 3.618144 4.759030 5.551573 4.651085 5.324720 33 H 5.547185 6.262502 7.084939 5.741353 6.828481 34 H 6.225222 6.364953 7.235394 5.548817 6.744407 35 H 5.359371 4.996645 5.901982 4.136565 5.077265 36 H 3.342856 2.924517 3.955278 2.433066 2.768971 37 H 2.131973 3.493535 4.277214 3.889166 3.810752 11 12 13 14 15 11 C 0.000000 12 C 1.530984 0.000000 13 N 2.473726 1.367338 0.000000 14 C 3.817743 2.427437 1.451741 0.000000 15 H 3.988481 2.462407 2.071040 1.088770 0.000000 16 H 4.406209 3.125770 2.109909 1.099353 1.785524 17 H 4.486743 3.187364 2.104009 1.098571 1.788620 18 C 2.924063 2.510517 1.448913 2.444512 3.360347 19 H 2.449903 2.659294 2.109685 3.387341 4.173288 20 H 3.692589 3.237379 2.106992 2.751435 3.717935 21 H 3.669097 3.215095 2.102094 2.690346 3.680470 22 O 2.410003 1.227432 2.264652 2.718032 2.223314 23 H 1.100692 2.129801 2.773420 4.104745 4.399391 24 H 1.096952 2.181777 2.714686 4.129996 4.474285 25 H 2.141604 2.695118 4.028897 5.009698 4.724095 26 C 3.041440 4.547100 5.397628 6.805886 7.002230 27 C 3.960866 5.346928 6.193848 7.564423 7.719807 28 C 4.931358 6.294994 6.939257 8.326901 8.609184 29 C 5.165627 6.557064 6.995148 8.416597 8.855744 30 C 4.503847 5.930597 6.307755 7.750597 8.247886 31 C 3.411594 4.910625 5.475887 6.923844 7.313001 32 H 3.316105 4.734885 5.223657 6.635391 7.061887 33 H 5.127914 6.479319 6.679554 8.091817 8.694804 34 H 6.137028 7.474195 7.799889 9.196250 9.696922 35 H 5.781972 7.059247 7.708166 9.047083 9.290285 36 H 4.272549 5.516565 6.499447 7.784175 7.797475 37 H 2.680106 3.996661 4.989339 6.268239 6.341158 16 17 18 19 20 16 H 0.000000 17 H 1.779548 0.000000 18 C 2.733514 2.715375 0.000000 19 H 3.708425 3.726387 1.087636 0.000000 20 H 3.155298 2.563151 1.099532 1.771767 0.000000 21 H 2.515177 3.039934 1.099918 1.769741 1.774480 22 O 3.427998 3.524765 3.619575 3.880140 4.272157 23 H 4.435519 4.877337 2.928600 2.329500 3.876714 24 H 4.790067 4.569876 2.748962 2.066867 3.275147 25 H 5.567043 5.832642 4.885325 4.548620 5.693025 26 C 7.376716 7.345679 5.363174 4.438955 5.929913 27 C 8.265299 7.967487 6.179324 5.292332 6.556822 28 C 9.021495 8.604047 6.679399 5.736075 6.896879 29 C 8.992214 8.678547 6.461843 5.438489 6.664288 30 C 8.191367 8.119488 5.689492 4.612344 6.050863 31 C 7.350402 7.439906 5.093077 4.047444 5.659283 32 H 6.912322 7.248799 4.799080 3.778354 5.512014 33 H 8.420224 8.439025 5.864084 4.786754 6.201047 34 H 9.764111 9.372067 7.144456 6.136615 7.229274 35 H 9.810098 9.245818 7.490480 6.600129 7.605403 36 H 8.561805 8.186089 6.698379 5.917404 7.063404 37 H 6.632007 7.069545 5.214360 4.460536 6.084899 21 22 23 24 25 21 H 0.000000 22 O 4.224277 0.000000 23 H 3.385160 3.031051 0.000000 24 H 3.648991 3.199111 1.750982 0.000000 25 H 5.498619 2.543206 2.545364 3.051710 0.000000 26 C 6.066273 5.209174 3.152608 2.800009 3.471075 27 C 7.010214 5.931228 4.335224 3.512769 4.297632 28 C 7.501286 7.014763 5.244825 4.246477 5.607240 29 C 7.154803 7.450646 5.246740 4.397086 6.185796 30 C 6.235771 6.899480 4.323974 3.852586 5.650250 31 C 5.636995 5.791868 3.160104 3.021267 4.350892 32 H 5.156261 5.639508 2.724020 3.157844 4.279852 33 H 6.257269 7.528665 4.779947 4.479641 6.429407 34 H 7.811725 8.409040 6.210406 5.294045 7.253703 35 H 8.369387 7.709990 6.207016 5.068151 6.359898 36 H 7.588759 5.896062 4.816629 3.961861 4.192917 37 H 5.667909 4.452948 2.326060 3.179065 2.383990 26 27 28 29 30 26 C 0.000000 27 C 1.401616 0.000000 28 C 2.433907 1.394269 0.000000 29 C 2.821706 2.420471 1.396298 0.000000 30 C 2.437892 2.784478 2.410469 1.396145 0.000000 31 C 1.401951 2.402063 2.777296 2.415939 1.393743 32 H 2.152796 3.390056 3.866927 3.401094 2.151915 33 H 3.417169 3.871447 3.399315 2.158498 1.087101 34 H 3.908554 3.406132 2.159168 1.086852 2.159550 35 H 3.412747 2.149566 1.087084 2.157736 3.398780 36 H 2.158890 1.087500 2.146064 3.399490 3.871855 37 H 2.118828 3.407457 4.542858 4.763839 3.945823 31 32 33 34 35 31 C 0.000000 32 H 1.089787 0.000000 33 H 2.151634 2.472075 0.000000 34 H 3.403044 4.300504 2.492504 0.000000 35 H 3.864340 4.953962 4.302822 2.490461 0.000000 36 H 3.393167 4.295467 4.958804 4.295560 2.460744 37 H 2.558420 2.287817 4.608543 5.827255 5.504891 36 37 36 H 0.000000 37 H 3.791675 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136116 -1.283307 -0.890967 2 6 0 -1.891434 -2.617908 -0.929487 3 1 0 -2.777477 -2.544499 -1.569702 4 1 0 -1.247630 -3.410128 -1.329627 5 1 0 -2.229099 -2.939010 0.062769 6 6 0 0.231181 -1.414477 -0.151391 7 6 0 0.117384 -1.833949 1.320460 8 1 0 1.118498 -2.008617 1.723158 9 1 0 -0.372515 -1.060524 1.925231 10 1 0 -0.452604 -2.763869 1.437623 11 6 0 1.039612 -0.111515 -0.303220 12 6 0 2.528654 -0.274324 0.013261 13 7 0 3.283611 0.864816 0.058121 14 6 0 4.716531 0.747894 0.259667 15 1 0 4.952413 -0.298351 0.447155 16 1 0 5.265760 1.092099 -0.628277 17 1 0 5.034099 1.358537 1.115894 18 6 0 2.811150 2.212017 -0.189222 19 1 0 1.744471 2.232775 -0.400687 20 1 0 3.001717 2.858186 0.679755 21 1 0 3.336886 2.650124 -1.050317 22 8 0 3.031856 -1.383111 0.168076 23 1 0 0.970237 0.247311 -1.341466 24 1 0 0.587506 0.675669 0.312609 25 1 0 0.779248 -2.203414 -0.680897 26 6 0 -2.000965 -0.149399 -0.364983 27 6 0 -2.758919 -0.270811 0.807747 28 6 0 -3.549359 0.782712 1.265217 29 6 0 -3.603697 1.983251 0.554300 30 6 0 -2.861190 2.117337 -0.620403 31 6 0 -2.071311 1.060550 -1.069640 32 1 0 -1.509218 1.165095 -1.997410 33 1 0 -2.906596 3.039514 -1.194264 34 1 0 -4.223724 2.802612 0.908503 35 1 0 -4.123921 0.663726 2.180352 36 1 0 -2.737377 -1.201008 1.370707 37 1 0 -0.879928 -1.033458 -1.930597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8191704 0.2956211 0.2446477 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1107.3378680632 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.63D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001600 -0.000357 -0.002395 Ang= -0.33 deg. 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) = -676.130035073 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001823317 -0.000900848 -0.000557594 2 6 0.000158012 0.000939279 0.003159301 3 1 0.000014164 -0.000127112 -0.000001227 4 1 0.000069680 0.000136415 0.000183350 5 1 0.000513444 0.001338178 -0.000576827 6 6 0.000620568 0.001085080 -0.000720287 7 6 -0.001465270 -0.000288622 -0.000049709 8 1 -0.000007278 -0.000536363 -0.000023854 9 1 -0.000628825 0.000657963 -0.000113772 10 1 -0.000111222 0.000284708 -0.001232566 11 6 0.000018733 -0.000701380 0.001789553 12 6 0.005084797 0.001930607 0.004627433 13 7 -0.001745704 -0.000539128 -0.006566585 14 6 -0.003244903 -0.000403101 -0.001211203 15 1 -0.000251413 -0.000028083 -0.000235425 16 1 0.000280773 -0.000168488 0.000119993 17 1 0.000062533 0.000273532 0.000162298 18 6 0.001769837 -0.000596072 -0.002254155 19 1 0.000125786 -0.000166307 0.000108697 20 1 -0.000195115 0.000263319 0.000306233 21 1 -0.000041347 -0.000121974 0.000175839 22 8 -0.002760891 0.000511259 0.003305381 23 1 0.000212380 -0.000309871 0.000442860 24 1 -0.001112889 0.000241994 0.000661540 25 1 -0.001386269 -0.000365433 -0.000601371 26 6 0.002515456 0.001689277 0.000074281 27 6 -0.000784445 -0.001160436 0.001371032 28 6 0.000378631 -0.000974825 -0.001032424 29 6 0.000039693 -0.000015883 -0.000172409 30 6 0.000861181 -0.001556540 -0.000143889 31 6 0.000576491 0.001466576 -0.000093280 32 1 0.000012595 -0.001170091 0.000254860 33 1 -0.000064516 -0.000276954 -0.000217280 34 1 0.000017121 0.000054079 0.000028259 35 1 0.000377852 -0.000071414 -0.000017907 36 1 0.001235657 -0.000152463 -0.001101445 37 1 0.000678017 -0.000240879 0.000152299 ------------------------------------------------------------------- Cartesian Forces: Max 0.006566585 RMS 0.001330827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009940414 RMS 0.001244815 Search for a local minimum. Step number 12 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 11 10 12 DE= -1.66D-05 DEPred=-8.80D-04 R= 1.88D-02 Trust test= 1.88D-02 RLast= 4.98D-01 DXMaxT set to 1.50D-01 ITU= -1 -1 1 0 -1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.00230 0.00232 0.00236 0.00237 Eigenvalues --- 0.00244 0.00248 0.00483 0.00562 0.01245 Eigenvalues --- 0.01551 0.01756 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01770 0.01776 0.01831 0.03252 Eigenvalues --- 0.03370 0.03932 0.04267 0.04490 0.05016 Eigenvalues --- 0.05111 0.05249 0.05313 0.05369 0.05531 Eigenvalues --- 0.05617 0.06135 0.06844 0.07032 0.07052 Eigenvalues --- 0.07272 0.09489 0.13222 0.13434 0.15634 Eigenvalues --- 0.15801 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16010 Eigenvalues --- 0.16013 0.16036 0.16053 0.16175 0.16316 Eigenvalues --- 0.16501 0.18031 0.18574 0.21398 0.21959 Eigenvalues --- 0.22038 0.22179 0.23227 0.24370 0.24945 Eigenvalues --- 0.25299 0.26409 0.28025 0.28051 0.28297 Eigenvalues --- 0.28513 0.29103 0.29752 0.30342 0.30913 Eigenvalues --- 0.33238 0.34598 0.34681 0.34746 0.34785 Eigenvalues --- 0.34804 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34851 0.35123 Eigenvalues --- 0.35164 0.36226 0.38290 0.40217 0.40981 Eigenvalues --- 0.41797 0.42083 0.42761 0.51651 0.79948 RFO step: Lambda=-3.64484331D-04 EMin= 2.01336144D-03 Quartic linear search produced a step of -0.48949. Iteration 1 RMS(Cart)= 0.04558473 RMS(Int)= 0.00045570 Iteration 2 RMS(Cart)= 0.00097460 RMS(Int)= 0.00001763 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89884 0.00317 0.00364 0.00179 0.00542 2.90426 R2 2.94802 0.00487 0.00856 -0.00037 0.00819 2.95621 R3 2.87237 0.00481 0.00785 0.00329 0.01114 2.88350 R4 2.07774 -0.00003 -0.00062 -0.00004 -0.00066 2.07709 R5 2.07038 -0.00002 -0.00024 -0.00026 -0.00050 2.06988 R6 2.07200 0.00012 -0.00015 0.00000 -0.00015 2.07185 R7 2.07155 -0.00151 -0.00182 -0.00083 -0.00265 2.06890 R8 2.90013 0.00043 0.00400 -0.00152 0.00248 2.90261 R9 2.91185 -0.00126 0.00135 -0.00191 -0.00056 2.91129 R10 2.07283 0.00008 -0.00036 0.00001 -0.00035 2.07248 R11 2.06569 -0.00002 -0.00063 0.00005 -0.00058 2.06511 R12 2.07348 -0.00076 -0.00172 0.00025 -0.00147 2.07202 R13 2.07299 -0.00123 -0.00141 -0.00078 -0.00219 2.07080 R14 2.89314 0.00151 0.00378 -0.00035 0.00343 2.89657 R15 2.08001 -0.00025 -0.00100 0.00006 -0.00093 2.07907 R16 2.07294 -0.00077 -0.00015 -0.00138 -0.00153 2.07141 R17 2.58389 0.00994 0.01374 0.00548 0.01922 2.60312 R18 2.31951 0.00413 0.00191 0.00155 0.00346 2.32297 R19 2.74339 0.00314 0.00376 0.00350 0.00726 2.75065 R20 2.73805 0.00245 0.00379 0.00308 0.00688 2.74493 R21 2.05748 -0.00004 -0.00018 0.00039 0.00021 2.05768 R22 2.07748 -0.00017 -0.00082 -0.00005 -0.00087 2.07661 R23 2.07600 -0.00031 -0.00026 -0.00061 -0.00086 2.07514 R24 2.05533 0.00019 0.00063 0.00016 0.00080 2.05613 R25 2.07781 -0.00030 -0.00033 -0.00054 -0.00087 2.07695 R26 2.07854 -0.00021 -0.00065 -0.00026 -0.00091 2.07764 R27 2.64867 0.00246 0.00139 0.00272 0.00410 2.65278 R28 2.64930 0.00160 0.00290 0.00047 0.00336 2.65266 R29 2.63479 0.00168 0.00197 0.00123 0.00321 2.63799 R30 2.05508 -0.00158 -0.00195 -0.00060 -0.00255 2.05252 R31 2.63862 -0.00064 -0.00162 0.00124 -0.00037 2.63825 R32 2.05429 0.00004 0.00005 0.00011 0.00016 2.05445 R33 2.63833 -0.00086 -0.00075 0.00040 -0.00034 2.63799 R34 2.05385 -0.00004 -0.00007 0.00014 0.00007 2.05392 R35 2.63379 0.00188 0.00110 0.00201 0.00310 2.63690 R36 2.05432 0.00010 0.00015 0.00007 0.00022 2.05454 R37 2.05940 -0.00115 -0.00139 -0.00052 -0.00191 2.05749 A1 1.95014 -0.00092 0.00147 0.00006 0.00150 1.95163 A2 1.95795 -0.00031 0.00996 -0.00421 0.00570 1.96366 A3 1.86365 -0.00013 -0.00270 -0.00198 -0.00472 1.85894 A4 1.97944 0.00263 -0.00316 0.00875 0.00563 1.98507 A5 1.83709 -0.00035 0.00102 -0.00345 -0.00239 1.83470 A6 1.86529 -0.00111 -0.00788 0.00021 -0.00767 1.85763 A7 1.93327 -0.00015 0.00084 -0.00200 -0.00116 1.93211 A8 1.92694 0.00020 -0.00185 0.00171 -0.00015 1.92679 A9 1.96468 0.00041 0.00049 -0.00046 0.00004 1.96472 A10 1.88601 -0.00007 0.00112 -0.00050 0.00062 1.88663 A11 1.87491 -0.00018 0.00081 -0.00022 0.00059 1.87550 A12 1.87502 -0.00024 -0.00137 0.00151 0.00015 1.87517 A13 1.99617 0.00164 0.00134 0.00184 0.00316 1.99934 A14 1.91987 0.00149 0.00367 0.00053 0.00421 1.92408 A15 1.84372 -0.00049 0.01042 -0.00243 0.00798 1.85170 A16 1.94392 -0.00241 -0.00715 -0.00141 -0.00854 1.93538 A17 1.87908 -0.00006 -0.00450 0.00198 -0.00249 1.87660 A18 1.87389 -0.00021 -0.00358 -0.00067 -0.00419 1.86971 A19 1.90612 0.00058 0.00337 -0.00116 0.00221 1.90834 A20 1.94878 0.00004 0.00035 -0.00091 -0.00056 1.94822 A21 1.95267 -0.00037 -0.00116 -0.00063 -0.00179 1.95088 A22 1.89493 -0.00050 -0.00054 -0.00111 -0.00165 1.89328 A23 1.87661 -0.00007 -0.00220 0.00219 -0.00001 1.87660 A24 1.88249 0.00030 0.00004 0.00174 0.00178 1.88427 A25 1.98230 -0.00117 -0.00209 -0.00128 -0.00336 1.97894 A26 1.91297 0.00002 0.00226 -0.00158 0.00069 1.91366 A27 1.91267 0.00023 -0.00068 -0.00070 -0.00137 1.91131 A28 1.86603 0.00081 0.00559 0.00004 0.00564 1.87166 A29 1.94026 0.00007 -0.00524 0.00064 -0.00460 1.93566 A30 1.84381 0.00014 0.00056 0.00319 0.00374 1.84754 A31 2.04339 0.00236 0.00299 0.00224 0.00515 2.04854 A32 2.11867 -0.00202 -0.00174 0.00129 -0.00053 2.11814 A33 2.12009 -0.00028 -0.00105 -0.00271 -0.00385 2.11624 A34 2.07423 0.00089 0.00304 -0.00062 0.00241 2.07664 A35 2.20060 -0.00029 -0.00351 -0.00144 -0.00496 2.19563 A36 2.00472 -0.00058 0.00194 0.00301 0.00495 2.00967 A37 1.89140 0.00059 0.00065 0.00105 0.00170 1.89310 A38 1.93453 -0.00056 -0.00230 0.00026 -0.00204 1.93249 A39 1.92705 0.00008 -0.00055 -0.00067 -0.00121 1.92583 A40 1.90892 0.00003 0.00134 -0.00082 0.00051 1.90943 A41 1.91484 -0.00023 -0.00010 -0.00004 -0.00014 1.91470 A42 1.88711 0.00009 0.00098 0.00020 0.00119 1.88829 A43 1.95059 0.00009 -0.00258 0.00006 -0.00251 1.94808 A44 1.93370 -0.00051 -0.00064 -0.00134 -0.00198 1.93172 A45 1.92637 0.00006 0.00036 -0.00068 -0.00032 1.92606 A46 1.88853 0.00014 0.00040 0.00084 0.00124 1.88978 A47 1.88489 0.00006 0.00128 0.00051 0.00179 1.88668 A48 1.87737 0.00018 0.00135 0.00071 0.00206 1.87943 A49 2.13247 0.00212 0.00795 -0.00295 0.00501 2.13748 A50 2.09261 0.00014 -0.00456 0.00349 -0.00107 2.09153 A51 2.05802 -0.00225 -0.00335 -0.00048 -0.00384 2.05418 A52 2.11256 0.00064 0.00095 0.00027 0.00123 2.11379 A53 2.09037 0.00014 0.00053 0.00026 0.00079 2.09116 A54 2.08024 -0.00078 -0.00149 -0.00054 -0.00202 2.07822 A55 2.09981 0.00050 0.00094 -0.00013 0.00081 2.10062 A56 2.08649 0.00004 0.00009 0.00072 0.00080 2.08730 A57 2.09688 -0.00055 -0.00103 -0.00059 -0.00162 2.09526 A58 2.08319 -0.00018 -0.00029 -0.00014 -0.00043 2.08276 A59 2.09956 0.00011 0.00022 0.00005 0.00028 2.09983 A60 2.10041 0.00007 0.00006 0.00010 0.00017 2.10058 A61 2.09414 0.00042 -0.00008 0.00060 0.00051 2.09466 A62 2.09834 -0.00044 -0.00089 -0.00042 -0.00130 2.09704 A63 2.09062 0.00001 0.00099 -0.00016 0.00083 2.09145 A64 2.11861 0.00087 0.00182 -0.00010 0.00173 2.12034 A65 2.07695 -0.00015 -0.00164 0.00121 -0.00041 2.07654 A66 2.08745 -0.00071 -0.00009 -0.00112 -0.00119 2.08627 D1 -3.00259 0.00112 -0.03446 0.02659 -0.00790 -3.01049 D2 -0.91415 0.00107 -0.03373 0.02579 -0.00797 -0.92212 D3 1.18108 0.00118 -0.03643 0.02859 -0.00786 1.17322 D4 1.03529 -0.00144 -0.03988 0.01812 -0.02175 1.01355 D5 3.12374 -0.00149 -0.03915 0.01731 -0.02182 3.10192 D6 -1.06422 -0.00138 -0.04185 0.02012 -0.02171 -1.08593 D7 -1.00265 0.00015 -0.03405 0.02136 -0.01269 -1.01534 D8 1.08579 0.00010 -0.03332 0.02056 -0.01276 1.07303 D9 -3.10216 0.00021 -0.03602 0.02336 -0.01265 -3.11482 D10 -1.07432 -0.00116 -0.03251 -0.01102 -0.04354 -1.11786 D11 3.00606 -0.00043 -0.02695 -0.01100 -0.03798 2.96808 D12 0.98886 -0.00064 -0.03030 -0.00917 -0.03947 0.94939 D13 1.15956 -0.00016 -0.02014 -0.00939 -0.02951 1.13005 D14 -1.04325 0.00057 -0.01458 -0.00937 -0.02395 -1.06720 D15 -3.06045 0.00036 -0.01793 -0.00754 -0.02544 -3.08589 D16 -3.09057 -0.00034 -0.03062 -0.00673 -0.03733 -3.12790 D17 0.98980 0.00039 -0.02506 -0.00671 -0.03178 0.95803 D18 -1.02740 0.00017 -0.02841 -0.00487 -0.03327 -1.06066 D19 0.84239 0.00061 -0.06241 0.03812 -0.02429 0.81810 D20 -2.28422 0.00053 -0.07144 0.03308 -0.03836 -2.32258 D21 -1.38743 -0.00008 -0.07044 0.03423 -0.03625 -1.42368 D22 1.76915 -0.00017 -0.07947 0.02920 -0.05031 1.71884 D23 2.87935 -0.00039 -0.06517 0.03355 -0.03158 2.84777 D24 -0.24726 -0.00048 -0.07421 0.02852 -0.04565 -0.29291 D25 3.03185 -0.00024 0.00704 0.00535 0.01239 3.04425 D26 -1.15547 -0.00045 0.00882 0.00262 0.01144 -1.14403 D27 0.95639 -0.00030 0.00830 0.00377 0.01207 0.96846 D28 -1.06110 0.00109 0.00713 0.00637 0.01352 -1.04758 D29 1.03476 0.00088 0.00892 0.00365 0.01257 1.04733 D30 -3.13656 0.00103 0.00839 0.00480 0.01320 -3.12337 D31 0.98888 -0.00055 -0.00371 0.00597 0.00224 0.99112 D32 3.08474 -0.00077 -0.00193 0.00324 0.00129 3.08603 D33 -1.08659 -0.00061 -0.00245 0.00439 0.00192 -1.08467 D34 -2.84082 0.00031 0.00946 0.01697 0.02642 -2.81440 D35 -0.75513 0.00059 0.01681 0.01507 0.03188 -0.72325 D36 1.26078 0.00091 0.01838 0.01761 0.03599 1.29677 D37 1.21035 -0.00116 0.01033 0.01521 0.02553 1.23588 D38 -2.98714 -0.00088 0.01768 0.01331 0.03098 -2.95616 D39 -0.97124 -0.00057 0.01925 0.01585 0.03509 -0.93614 D40 -0.84277 0.00038 0.02170 0.01401 0.03571 -0.80705 D41 1.24293 0.00066 0.02905 0.01211 0.04117 1.28409 D42 -3.02435 0.00098 0.03062 0.01465 0.04528 -2.97908 D43 -3.00851 0.00063 0.00990 0.00753 0.01744 -2.99107 D44 0.18139 -0.00054 0.00482 -0.01128 -0.00648 0.17491 D45 1.16242 0.00077 0.00447 0.01028 0.01476 1.17719 D46 -1.93086 -0.00041 -0.00061 -0.00854 -0.00916 -1.94002 D47 -0.84180 0.00010 0.00336 0.00613 0.00950 -0.83231 D48 2.34810 -0.00107 -0.00172 -0.01269 -0.01442 2.33368 D49 -3.06535 -0.00121 -0.01223 -0.05100 -0.06319 -3.12853 D50 -0.02029 -0.00091 0.01526 -0.03828 -0.02303 -0.04332 D51 0.02789 -0.00008 -0.00716 -0.03205 -0.03919 -0.01130 D52 3.07295 0.00022 0.02033 -0.01933 0.00096 3.07391 D53 -0.09770 0.00016 0.03103 -0.00804 0.02299 -0.07471 D54 1.99716 0.00022 0.03168 -0.00823 0.02345 2.02062 D55 -2.19532 0.00002 0.03107 -0.00824 0.02283 -2.17249 D56 3.12985 -0.00012 0.00668 -0.01914 -0.01246 3.11739 D57 -1.05847 -0.00005 0.00734 -0.01934 -0.01199 -1.07047 D58 1.03223 -0.00025 0.00673 -0.01935 -0.01262 1.01961 D59 0.02446 -0.00002 -0.00768 -0.00167 -0.00937 0.01509 D60 2.13208 -0.00014 -0.00935 -0.00149 -0.01086 2.12122 D61 -2.07351 -0.00020 -0.00785 -0.00189 -0.00976 -2.08327 D62 3.07287 0.00034 0.01888 0.01044 0.02933 3.10220 D63 -1.10270 0.00022 0.01721 0.01062 0.02785 -1.07485 D64 0.97490 0.00016 0.01871 0.01022 0.02895 1.00384 D65 -3.13609 -0.00025 -0.00900 -0.00247 -0.01144 3.13566 D66 0.00022 -0.00027 -0.01001 -0.00282 -0.01280 -0.01258 D67 -0.00920 -0.00014 -0.00013 0.00250 0.00236 -0.00683 D68 3.12711 -0.00017 -0.00114 0.00215 0.00100 3.12811 D69 3.13412 0.00030 0.01006 0.00249 0.01259 -3.13648 D70 0.01273 0.00002 -0.00187 0.00358 0.00174 0.01446 D71 0.00688 0.00018 0.00143 -0.00231 -0.00089 0.00599 D72 -3.11451 -0.00010 -0.01050 -0.00122 -0.01174 -3.12625 D73 0.00469 0.00005 -0.00040 -0.00108 -0.00147 0.00322 D74 -3.13669 -0.00009 -0.00274 -0.00128 -0.00402 -3.14071 D75 -3.13164 0.00007 0.00060 -0.00074 -0.00013 -3.13177 D76 0.01016 -0.00007 -0.00175 -0.00094 -0.00268 0.00748 D77 0.00240 0.00003 -0.00032 -0.00061 -0.00093 0.00147 D78 3.13635 -0.00001 -0.00110 0.00150 0.00040 3.13675 D79 -3.13940 0.00017 0.00204 -0.00041 0.00163 -3.13777 D80 -0.00545 0.00013 0.00126 0.00170 0.00296 -0.00249 D81 -0.00470 0.00001 0.00159 0.00080 0.00238 -0.00232 D82 3.12293 0.00012 0.00386 0.00242 0.00628 3.12921 D83 -3.13865 0.00005 0.00237 -0.00131 0.00105 -3.13759 D84 -0.01103 0.00016 0.00464 0.00031 0.00495 -0.00607 D85 -0.00002 -0.00012 -0.00219 0.00069 -0.00149 -0.00150 D86 3.12125 0.00017 0.00982 -0.00038 0.00944 3.13069 D87 -3.12770 -0.00023 -0.00444 -0.00092 -0.00535 -3.13306 D88 -0.00643 0.00006 0.00756 -0.00199 0.00557 -0.00086 Item Value Threshold Converged? Maximum Force 0.009940 0.000450 NO RMS Force 0.001245 0.000300 NO Maximum Displacement 0.161617 0.001800 NO RMS Displacement 0.045726 0.001200 NO Predicted change in Energy=-4.794704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042072 -0.093407 -0.098774 2 6 0 0.099560 0.182971 1.406388 3 1 0 1.145484 0.376552 1.667782 4 1 0 -0.490810 1.061986 1.690699 5 1 0 -0.243012 -0.655341 2.021612 6 6 0 -1.541697 -0.186809 -0.534228 7 6 0 -2.316134 -1.356808 0.090779 8 1 0 -3.369849 -1.284266 -0.189673 9 1 0 -1.931308 -2.324815 -0.251422 10 1 0 -2.264147 -1.340291 1.185241 11 6 0 -1.649798 -0.214918 -2.070761 12 6 0 -3.045455 0.149517 -2.589223 13 7 0 -3.287017 -0.025039 -3.934107 14 6 0 -4.595391 0.325530 -4.467005 15 1 0 -5.236550 0.623510 -3.638887 16 1 0 -4.514126 1.155425 -5.182710 17 1 0 -5.038352 -0.533942 -4.987533 18 6 0 -2.320274 -0.477391 -4.919345 19 1 0 -1.353419 -0.685834 -4.465898 20 1 0 -2.672072 -1.392141 -5.416770 21 1 0 -2.176079 0.289549 -5.693797 22 8 0 -3.907497 0.604448 -1.840220 23 1 0 -0.942025 0.507070 -2.504612 24 1 0 -1.339302 -1.198562 -2.441653 25 1 0 -2.015474 0.741951 -0.194073 26 6 0 0.805611 -1.276216 -0.557814 27 6 0 0.831699 -2.497877 0.133189 28 6 0 1.612530 -3.564215 -0.316196 29 6 0 2.390676 -3.432750 -1.467850 30 6 0 2.381617 -2.223328 -2.164938 31 6 0 1.598046 -1.161777 -1.710813 32 1 0 1.604746 -0.218645 -2.254768 33 1 0 2.991434 -2.102541 -3.056889 34 1 0 3.001823 -4.261978 -1.814559 35 1 0 1.613600 -4.499706 0.237688 36 1 0 0.241444 -2.619941 1.036748 37 1 0 0.352468 0.791767 -0.617358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536866 0.000000 3 H 2.179879 1.095334 0.000000 4 H 2.176812 1.096375 1.774205 0.000000 5 H 2.202767 1.094816 1.765764 1.766386 0.000000 6 C 1.564359 2.568356 3.519540 2.759375 2.904896 7 C 2.608346 3.152352 4.180224 3.426677 2.918562 8 H 3.535606 4.091088 5.157198 4.162879 3.881036 9 H 2.927746 3.627913 4.521878 4.161405 3.286970 10 H 2.853249 2.820699 3.847853 3.028390 2.292086 11 C 2.547210 3.912689 4.705331 4.137912 4.349774 12 C 3.909175 5.084992 5.978093 5.067202 5.455389 13 N 5.024353 6.327169 7.154684 6.374860 6.718172 14 C 6.323737 7.520614 8.402134 7.436885 7.874481 15 H 6.326845 7.356831 8.303739 7.149741 7.655856 16 H 6.885147 8.102345 8.920037 7.964895 8.568754 17 H 7.004060 8.233732 9.130282 8.235649 8.493418 18 C 5.345611 6.804894 7.492058 7.029175 7.247314 19 H 4.598084 6.111442 6.707847 6.457760 6.581923 20 H 6.073277 7.531163 8.239713 7.829225 7.859563 21 H 6.000410 7.456710 8.076707 7.613644 8.009813 22 O 4.296643 5.174420 6.155537 4.934621 5.470764 23 H 2.637905 4.060279 4.667290 4.255839 4.725095 24 H 2.897112 4.334326 5.053969 4.786058 4.627923 25 H 2.145045 2.710592 3.686689 2.445279 3.162801 26 C 1.525885 2.546729 2.792926 3.493381 2.852812 27 C 2.568805 3.056797 3.273496 4.104570 2.848874 28 C 3.851168 4.392923 4.436659 5.463827 4.167725 29 C 4.352454 5.155958 5.088563 6.203390 5.179446 30 C 3.831432 4.873647 4.793448 5.823235 5.184058 31 C 2.535759 3.710897 3.739809 4.569325 4.192490 32 H 2.715880 3.978812 3.993942 4.647373 4.678924 33 H 4.689267 5.788553 5.645879 6.684299 6.192512 34 H 5.439320 6.209284 6.090046 7.268419 6.184900 35 H 4.719103 5.058225 5.103156 6.121455 4.626936 36 H 2.784451 2.830739 3.192877 3.810569 2.250402 37 H 1.099147 2.128414 2.454209 2.472097 3.068042 6 7 8 9 10 6 C 0.000000 7 C 1.535995 0.000000 8 H 2.159924 1.092809 0.000000 9 H 2.191539 1.096463 1.776502 0.000000 10 H 2.192949 1.095821 1.765250 1.773153 0.000000 11 C 1.540588 2.533806 2.764159 2.800162 3.499348 12 C 2.568542 3.159641 2.814037 3.581753 4.132378 13 N 3.825113 4.349244 3.951367 4.548526 5.383668 14 C 5.005424 5.366438 4.731697 5.647371 6.336998 15 H 4.893615 5.134286 4.361337 5.576035 5.996992 16 H 5.678496 6.241167 5.673789 6.565106 7.200125 17 H 5.672657 5.820381 5.134818 5.940682 6.815392 18 C 4.463169 5.086721 4.911462 5.035253 6.165527 19 H 3.967683 4.705351 4.765524 4.558730 5.761347 20 H 5.154589 5.519151 5.274569 5.300889 6.614805 21 H 5.220202 6.015931 5.847851 6.042703 7.070028 22 O 2.815797 3.179263 2.565270 3.874298 3.954241 23 H 2.173359 3.478256 3.802914 3.751682 4.333101 24 H 2.168612 2.718907 3.033460 2.532988 3.745636 25 H 1.096707 2.139234 2.437192 3.068457 2.509995 26 C 2.587899 3.189430 4.191666 2.946890 3.530688 27 C 3.379273 3.348536 4.385214 2.795011 3.468585 28 C 4.626398 4.524674 5.480719 3.754876 4.714740 29 C 5.183758 5.375214 6.279600 4.624583 5.751926 30 C 4.711583 5.282801 6.153282 4.719445 5.795393 31 C 3.491834 4.313302 5.197005 3.992345 4.830686 32 H 3.586276 4.708535 5.490607 4.577447 5.297177 33 H 5.530201 6.215643 7.025413 5.670400 6.796898 34 H 6.236171 6.352244 7.218396 5.525557 6.727964 35 H 5.399337 5.034104 5.946131 4.187572 5.090843 36 H 3.401130 3.005257 4.040987 2.543095 2.817364 37 H 2.133632 3.498467 4.283512 3.881060 3.826448 11 12 13 14 15 11 C 0.000000 12 C 1.532799 0.000000 13 N 2.487689 1.377511 0.000000 14 C 3.835438 2.441178 1.455582 0.000000 15 H 4.003345 2.475352 2.075681 1.088879 0.000000 16 H 4.445947 3.145636 2.111469 1.098892 1.785558 17 H 4.482370 3.192280 2.106149 1.098115 1.788247 18 C 2.938173 2.519598 1.452553 2.454679 3.369900 19 H 2.458919 2.661336 2.111458 3.396063 4.180555 20 H 3.691432 3.242090 2.108416 2.748018 3.714872 21 H 3.695653 3.227043 2.104675 2.712818 3.701442 22 O 2.412823 1.229261 2.272798 2.729650 2.236504 23 H 1.100198 2.135280 2.797424 4.151026 4.443319 24 H 1.096140 2.179460 2.719957 4.126380 4.465631 25 H 2.138054 2.673682 4.024046 5.008724 4.717637 26 C 3.073174 4.581489 5.451092 6.856981 7.043415 27 C 4.028291 5.427020 6.294573 7.654196 7.797132 28 C 4.993904 6.376149 7.044190 8.420072 8.688338 29 C 5.200325 6.606182 7.066196 8.480845 8.907370 30 C 4.504985 5.938309 6.332128 7.776556 8.265198 31 C 3.402146 4.904406 5.486261 6.940269 7.322324 32 H 3.259744 4.676727 5.175617 6.605439 7.030530 33 H 5.106526 6.460225 6.671168 8.089739 8.687336 34 H 6.171055 7.525355 7.873605 9.262741 9.750230 35 H 5.859874 7.163344 7.838532 9.163439 9.391472 36 H 4.360911 5.623278 6.625176 7.896965 7.898731 37 H 2.671117 3.980781 4.991377 6.286371 6.355712 16 17 18 19 20 16 H 0.000000 17 H 1.779570 0.000000 18 C 2.747442 2.719522 0.000000 19 H 3.727483 3.724770 1.088059 0.000000 20 H 3.152467 2.553436 1.099073 1.772533 0.000000 21 H 2.545077 3.060973 1.099438 1.770841 1.775059 22 O 3.441484 3.532753 3.629141 3.883597 4.278359 23 H 4.511372 4.901887 2.949520 2.332147 3.883391 24 H 4.809798 4.539405 2.760679 2.088218 3.265741 25 H 5.594704 5.808869 4.889570 4.552513 5.679967 26 C 7.456685 7.370570 5.425148 4.503674 5.976384 27 C 8.377545 8.033452 6.288514 5.404613 6.655908 28 C 9.137498 8.673995 6.795911 5.856787 7.006538 29 C 9.084483 8.716750 6.545229 5.527394 6.737171 30 C 8.250709 8.116466 5.722135 4.648526 6.066716 31 C 7.401496 7.427844 5.110410 4.065484 5.658718 32 H 6.921092 7.190145 4.751074 3.722648 5.446698 33 H 8.453810 8.406269 5.858677 4.782271 6.176488 34 H 9.858103 9.413312 7.231011 6.227884 7.307871 35 H 9.945364 9.342307 7.632128 6.743334 7.745763 36 H 8.691979 8.277657 6.828467 6.046774 7.186373 37 H 6.682696 7.065188 5.221245 4.461459 6.078787 21 22 23 24 25 21 H 0.000000 22 O 4.236393 0.000000 23 H 3.426530 3.040546 0.000000 24 H 3.673025 3.195026 1.752419 0.000000 25 H 5.520636 2.511664 2.558525 3.045392 0.000000 26 C 6.141695 5.234009 3.166128 2.855790 3.487668 27 C 7.125324 5.998229 4.374220 3.609887 4.325504 28 C 7.623887 7.083156 5.281125 4.339032 5.632086 29 C 7.250476 7.490301 5.263455 4.455629 6.202000 30 C 6.288083 6.903239 4.314748 3.869361 5.657880 31 C 5.675785 5.783364 3.141199 3.027127 4.356858 32 H 5.136130 5.588753 2.659912 3.108470 4.274950 33 H 6.275235 7.510215 4.752598 4.466651 6.430862 34 H 7.910472 8.451122 6.226872 5.350060 7.269013 35 H 8.513587 7.800808 6.254538 5.176491 6.389959 36 H 7.720738 5.990604 4.870321 4.076561 4.232129 37 H 5.693506 4.435965 2.306186 3.186150 2.405993 26 27 28 29 30 26 C 0.000000 27 C 1.403788 0.000000 28 C 2.438121 1.395966 0.000000 29 C 2.826877 2.422339 1.396102 0.000000 30 C 2.442061 2.785500 2.409838 1.395964 0.000000 31 C 1.403729 2.402664 2.777926 2.417563 1.395386 32 H 2.153306 3.390404 3.866647 3.401088 2.151826 33 H 3.421405 3.872641 3.398421 2.157640 1.087218 34 H 3.913761 3.408110 2.159190 1.086888 2.159517 35 H 3.417098 2.151653 1.087167 2.156642 3.397699 36 H 2.160211 1.086149 2.145225 3.398952 3.871490 37 H 2.117886 3.408041 4.544561 4.766989 3.950095 31 32 33 34 35 31 C 0.000000 32 H 1.088775 0.000000 33 H 2.153715 2.472927 0.000000 34 H 3.404790 4.300483 2.491317 0.000000 35 H 3.865058 4.953777 4.301054 2.489055 0.000000 36 H 3.393480 4.296382 4.958630 4.294873 2.460656 37 H 2.561922 2.295701 4.614377 5.830327 5.506474 36 37 36 H 0.000000 37 H 3.793172 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134402 -1.282201 -0.882710 2 6 0 -1.869446 -2.630474 -0.944588 3 1 0 -2.755335 -2.559490 -1.584836 4 1 0 -1.212449 -3.405290 -1.356963 5 1 0 -2.202669 -2.972999 0.040431 6 6 0 0.232950 -1.399306 -0.131809 7 6 0 0.115922 -1.780132 1.351618 8 1 0 1.115417 -1.935116 1.765407 9 1 0 -0.382650 -0.994948 1.932258 10 1 0 -0.446100 -2.710718 1.489337 11 6 0 1.048082 -0.103364 -0.303585 12 6 0 2.541738 -0.280513 -0.008486 13 7 0 3.316670 0.857239 0.041883 14 6 0 4.742764 0.728259 0.303304 15 1 0 4.963909 -0.319558 0.500363 16 1 0 5.328990 1.068688 -0.561572 17 1 0 5.028202 1.336597 1.171812 18 6 0 2.855318 2.211368 -0.209909 19 1 0 1.791446 2.236720 -0.436634 20 1 0 3.036753 2.852100 0.664451 21 1 0 3.396550 2.647603 -1.061690 22 8 0 3.034507 -1.395335 0.150992 23 1 0 0.960724 0.253838 -1.340508 24 1 0 0.616643 0.686178 0.322520 25 1 0 0.788737 -2.199551 -0.635272 26 6 0 -2.024012 -0.155028 -0.366573 27 6 0 -2.828314 -0.292693 0.775691 28 6 0 -3.626427 0.759942 1.227017 29 6 0 -3.642229 1.976920 0.543046 30 6 0 -2.853054 2.130298 -0.598178 31 6 0 -2.056811 1.074375 -1.043293 32 1 0 -1.452170 1.199116 -1.940110 33 1 0 -2.863972 3.068388 -1.147641 34 1 0 -4.267331 2.794506 0.892513 35 1 0 -4.239204 0.626571 2.115077 36 1 0 -2.839007 -1.233446 1.318451 37 1 0 -0.871710 -1.021877 -1.917771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8242688 0.2914243 0.2417889 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1104.2605125041 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.66D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000167 0.002114 0.000243 Ang= 0.24 deg. 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) = -676.130542118 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001234553 -0.001261227 -0.000812622 2 6 -0.000076391 0.000320208 0.001092759 3 1 0.000132795 -0.000083361 0.000060181 4 1 0.000050492 0.000031715 -0.000021976 5 1 0.000044385 0.000387612 -0.000017853 6 6 0.000850209 -0.000155379 -0.000573086 7 6 -0.000189451 0.000516997 0.000060692 8 1 -0.000286494 -0.000165329 -0.000017790 9 1 -0.000048036 0.000144059 -0.000038511 10 1 0.000006911 0.000074716 -0.000260256 11 6 -0.000239979 0.000506482 0.000565689 12 6 -0.000140242 0.000541515 0.000100894 13 7 0.000039201 -0.000466707 -0.000084075 14 6 -0.000029091 0.000004348 -0.000177375 15 1 0.000086762 0.000034905 -0.000033775 16 1 0.000004428 -0.000019467 0.000011020 17 1 0.000079308 -0.000037412 0.000014403 18 6 -0.000249958 0.000226884 -0.000274865 19 1 0.000002460 0.000012792 0.000068138 20 1 -0.000077941 -0.000003278 0.000066269 21 1 -0.000006088 -0.000041915 0.000006696 22 8 0.000129226 -0.000511655 0.000536098 23 1 0.000113517 -0.000207330 0.000013906 24 1 -0.000645594 -0.000067524 -0.000048681 25 1 -0.000337871 -0.000076973 -0.000192334 26 6 0.000708858 0.000795191 -0.000243278 27 6 0.000154338 -0.000024048 -0.000034151 28 6 0.000003443 0.000110584 -0.000416637 29 6 -0.000119028 0.000182267 -0.000068606 30 6 0.000069110 -0.000540059 0.000302988 31 6 0.000035721 0.000142378 0.000431126 32 1 0.000425076 -0.000449883 0.000187705 33 1 -0.000071399 -0.000020209 -0.000057209 34 1 -0.000026509 0.000066405 0.000027133 35 1 0.000097178 0.000044438 0.000025594 36 1 0.000250141 -0.000124807 -0.000279429 37 1 0.000495067 0.000113065 0.000081218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261227 RMS 0.000334433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001632565 RMS 0.000365041 Search for a local minimum. Step number 13 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 9 11 10 12 13 DE= -5.07D-04 DEPred=-4.79D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 2.5227D-01 6.5404D-01 Trust test= 1.06D+00 RLast= 2.18D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 -1 1 0 -1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00230 0.00232 0.00233 0.00237 Eigenvalues --- 0.00238 0.00291 0.00509 0.00645 0.01247 Eigenvalues --- 0.01544 0.01759 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01768 0.01776 0.01834 0.03316 Eigenvalues --- 0.03645 0.03972 0.04380 0.04663 0.04969 Eigenvalues --- 0.05104 0.05269 0.05326 0.05429 0.05523 Eigenvalues --- 0.05586 0.05854 0.06881 0.07043 0.07069 Eigenvalues --- 0.07274 0.09468 0.13158 0.13346 0.15422 Eigenvalues --- 0.15864 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16015 0.16057 0.16072 0.16145 0.16240 Eigenvalues --- 0.16476 0.18247 0.18636 0.21216 0.21979 Eigenvalues --- 0.22022 0.22854 0.23809 0.24172 0.24983 Eigenvalues --- 0.26229 0.26475 0.27068 0.28106 0.28338 Eigenvalues --- 0.28516 0.29096 0.29926 0.30207 0.30777 Eigenvalues --- 0.31490 0.34591 0.34683 0.34764 0.34797 Eigenvalues --- 0.34808 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34817 0.34842 0.34852 0.35018 Eigenvalues --- 0.35187 0.35300 0.38279 0.39164 0.40506 Eigenvalues --- 0.41785 0.41853 0.42202 0.48067 0.79381 RFO step: Lambda=-2.14311917D-04 EMin= 1.95096215D-03 Quartic linear search produced a step of 0.08430. Iteration 1 RMS(Cart)= 0.03482646 RMS(Int)= 0.00032095 Iteration 2 RMS(Cart)= 0.00057547 RMS(Int)= 0.00001166 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90426 0.00124 0.00046 0.00440 0.00486 2.90911 R2 2.95621 0.00093 0.00069 -0.00040 0.00029 2.95650 R3 2.88350 0.00071 0.00094 -0.00032 0.00062 2.88413 R4 2.07709 0.00022 -0.00006 0.00096 0.00090 2.07799 R5 2.06988 0.00012 -0.00004 0.00044 0.00040 2.07028 R6 2.07185 0.00000 -0.00001 0.00017 0.00016 2.07201 R7 2.06890 -0.00031 -0.00022 -0.00061 -0.00083 2.06807 R8 2.90261 -0.00026 0.00021 -0.00238 -0.00217 2.90044 R9 2.91129 -0.00064 -0.00005 -0.00275 -0.00280 2.90849 R10 2.07248 0.00002 -0.00003 0.00032 0.00029 2.07276 R11 2.06511 0.00027 -0.00005 0.00084 0.00079 2.06590 R12 2.07202 -0.00013 -0.00012 0.00008 -0.00004 2.07197 R13 2.07080 -0.00026 -0.00018 -0.00048 -0.00066 2.07014 R14 2.89657 -0.00003 0.00029 -0.00087 -0.00058 2.89599 R15 2.07907 -0.00007 -0.00008 0.00040 0.00032 2.07939 R16 2.07141 -0.00011 -0.00013 0.00015 0.00002 2.07143 R17 2.60312 0.00049 0.00162 -0.00154 0.00008 2.60319 R18 2.32297 0.00004 0.00029 -0.00029 0.00000 2.32297 R19 2.75065 -0.00007 0.00061 -0.00089 -0.00028 2.75037 R20 2.74493 -0.00016 0.00058 -0.00172 -0.00114 2.74379 R21 2.05768 -0.00008 0.00002 -0.00017 -0.00015 2.05753 R22 2.07661 -0.00002 -0.00007 0.00033 0.00026 2.07686 R23 2.07514 -0.00001 -0.00007 -0.00008 -0.00015 2.07498 R24 2.05613 0.00003 0.00007 0.00008 0.00015 2.05628 R25 2.07695 -0.00001 -0.00007 0.00001 -0.00006 2.07689 R26 2.07764 -0.00003 -0.00008 0.00016 0.00008 2.07772 R27 2.65278 0.00011 0.00035 0.00067 0.00101 2.65379 R28 2.65266 -0.00004 0.00028 -0.00152 -0.00123 2.65143 R29 2.63799 -0.00001 0.00027 -0.00069 -0.00042 2.63757 R30 2.05252 -0.00035 -0.00022 -0.00082 -0.00104 2.05148 R31 2.63825 -0.00053 -0.00003 -0.00054 -0.00057 2.63768 R32 2.05445 -0.00003 0.00001 -0.00009 -0.00008 2.05437 R33 2.63799 -0.00070 -0.00003 -0.00188 -0.00191 2.63608 R34 2.05392 -0.00008 0.00001 -0.00021 -0.00021 2.05371 R35 2.63690 0.00015 0.00026 0.00042 0.00068 2.63758 R36 2.05454 0.00000 0.00002 -0.00004 -0.00002 2.05452 R37 2.05749 -0.00048 -0.00016 -0.00072 -0.00088 2.05661 A1 1.95163 -0.00114 0.00013 0.00039 0.00048 1.95211 A2 1.96366 -0.00015 0.00048 -0.00160 -0.00118 1.96247 A3 1.85894 0.00007 -0.00040 -0.00466 -0.00507 1.85386 A4 1.98507 0.00153 0.00047 0.01185 0.01232 1.99739 A5 1.83470 0.00023 -0.00020 -0.00138 -0.00155 1.83314 A6 1.85763 -0.00058 -0.00065 -0.00625 -0.00690 1.85073 A7 1.93211 0.00000 -0.00010 -0.00097 -0.00106 1.93105 A8 1.92679 -0.00007 -0.00001 0.00090 0.00089 1.92768 A9 1.96472 0.00027 0.00000 0.00184 0.00184 1.96656 A10 1.88663 0.00002 0.00005 -0.00056 -0.00051 1.88612 A11 1.87550 -0.00011 0.00005 -0.00130 -0.00125 1.87425 A12 1.87517 -0.00011 0.00001 -0.00002 -0.00001 1.87515 A13 1.99934 -0.00021 0.00027 0.00447 0.00473 2.00406 A14 1.92408 0.00163 0.00036 0.00614 0.00649 1.93057 A15 1.85170 -0.00032 0.00067 -0.00390 -0.00321 1.84849 A16 1.93538 -0.00096 -0.00072 -0.00060 -0.00137 1.93401 A17 1.87660 0.00021 -0.00021 -0.00409 -0.00431 1.87229 A18 1.86971 -0.00038 -0.00035 -0.00306 -0.00342 1.86629 A19 1.90834 0.00030 0.00019 0.00099 0.00118 1.90951 A20 1.94822 -0.00012 -0.00005 -0.00093 -0.00098 1.94725 A21 1.95088 -0.00011 -0.00015 -0.00046 -0.00061 1.95027 A22 1.89328 -0.00011 -0.00014 -0.00134 -0.00148 1.89180 A23 1.87660 -0.00006 0.00000 0.00105 0.00105 1.87765 A24 1.88427 0.00010 0.00015 0.00072 0.00087 1.88514 A25 1.97894 -0.00126 -0.00028 -0.00447 -0.00476 1.97418 A26 1.91366 0.00025 0.00006 0.00105 0.00111 1.91478 A27 1.91131 0.00062 -0.00012 0.00103 0.00089 1.91220 A28 1.87166 0.00065 0.00048 0.00504 0.00553 1.87719 A29 1.93566 -0.00009 -0.00039 -0.00384 -0.00424 1.93142 A30 1.84754 -0.00010 0.00032 0.00174 0.00206 1.84961 A31 2.04854 0.00032 0.00043 0.00008 0.00048 2.04902 A32 2.11814 -0.00076 -0.00004 -0.00217 -0.00225 2.11589 A33 2.11624 0.00045 -0.00032 0.00234 0.00198 2.11822 A34 2.07664 0.00024 0.00020 0.00057 0.00073 2.07737 A35 2.19563 0.00030 -0.00042 0.00153 0.00106 2.19670 A36 2.00967 -0.00054 0.00042 -0.00288 -0.00250 2.00716 A37 1.89310 -0.00002 0.00014 0.00035 0.00049 1.89359 A38 1.93249 0.00000 -0.00017 0.00137 0.00120 1.93369 A39 1.92583 -0.00012 -0.00010 -0.00142 -0.00152 1.92431 A40 1.90943 0.00001 0.00004 -0.00086 -0.00082 1.90862 A41 1.91470 0.00009 -0.00001 0.00099 0.00098 1.91568 A42 1.88829 0.00004 0.00010 -0.00042 -0.00032 1.88798 A43 1.94808 -0.00007 -0.00021 0.00013 -0.00008 1.94800 A44 1.93172 -0.00012 -0.00017 -0.00087 -0.00104 1.93068 A45 1.92606 0.00007 -0.00003 0.00056 0.00054 1.92659 A46 1.88978 0.00008 0.00010 0.00027 0.00037 1.89015 A47 1.88668 0.00002 0.00015 -0.00001 0.00014 1.88682 A48 1.87943 0.00004 0.00017 -0.00007 0.00010 1.87953 A49 2.13748 0.00017 0.00042 0.00027 0.00069 2.13817 A50 2.09153 0.00055 -0.00009 0.00127 0.00118 2.09271 A51 2.05418 -0.00073 -0.00032 -0.00155 -0.00187 2.05230 A52 2.11379 0.00029 0.00010 0.00057 0.00067 2.11446 A53 2.09116 0.00004 0.00007 0.00074 0.00081 2.09197 A54 2.07822 -0.00033 -0.00017 -0.00130 -0.00147 2.07674 A55 2.10062 0.00017 0.00007 0.00048 0.00055 2.10118 A56 2.08730 -0.00005 0.00007 -0.00002 0.00005 2.08734 A57 2.09526 -0.00012 -0.00014 -0.00047 -0.00060 2.09466 A58 2.08276 -0.00019 -0.00004 -0.00088 -0.00091 2.08185 A59 2.09983 0.00011 0.00002 0.00048 0.00051 2.10034 A60 2.10058 0.00008 0.00001 0.00039 0.00040 2.10098 A61 2.09466 0.00016 0.00004 0.00055 0.00059 2.09525 A62 2.09704 -0.00006 -0.00011 0.00012 0.00001 2.09705 A63 2.09145 -0.00010 0.00007 -0.00065 -0.00058 2.09087 A64 2.12034 0.00030 0.00015 0.00081 0.00096 2.12130 A65 2.07654 0.00018 -0.00003 0.00128 0.00124 2.07778 A66 2.08627 -0.00047 -0.00010 -0.00209 -0.00220 2.08407 D1 -3.01049 0.00038 -0.00067 -0.00291 -0.00358 -3.01407 D2 -0.92212 0.00036 -0.00067 -0.00364 -0.00432 -0.92644 D3 1.17322 0.00035 -0.00066 -0.00182 -0.00249 1.17073 D4 1.01355 -0.00062 -0.00183 -0.01825 -0.02007 0.99348 D5 3.10192 -0.00064 -0.00184 -0.01899 -0.02081 3.08111 D6 -1.08593 -0.00065 -0.00183 -0.01716 -0.01898 -1.10491 D7 -1.01534 0.00012 -0.00107 -0.00702 -0.00809 -1.02343 D8 1.07303 0.00009 -0.00108 -0.00775 -0.00883 1.06420 D9 -3.11482 0.00008 -0.00107 -0.00592 -0.00699 -3.12181 D10 -1.11786 -0.00016 -0.00367 0.02698 0.02330 -1.09455 D11 2.96808 -0.00005 -0.00320 0.01916 0.01593 2.98401 D12 0.94939 -0.00024 -0.00333 0.02184 0.01850 0.96789 D13 1.13005 -0.00005 -0.00249 0.03537 0.03290 1.16295 D14 -1.06720 0.00006 -0.00202 0.02756 0.02554 -1.04167 D15 -3.08589 -0.00014 -0.00214 0.03023 0.02810 -3.05779 D16 -3.12790 0.00018 -0.00315 0.03307 0.02994 -3.09796 D17 0.95803 0.00029 -0.00268 0.02526 0.02257 0.98060 D18 -1.06066 0.00010 -0.00280 0.02794 0.02514 -1.03552 D19 0.81810 0.00019 -0.00205 0.04118 0.03913 0.85723 D20 -2.32258 0.00030 -0.00323 0.04287 0.03964 -2.28294 D21 -1.42368 0.00058 -0.00306 0.03165 0.02857 -1.39511 D22 1.71884 0.00069 -0.00424 0.03334 0.02907 1.74791 D23 2.84777 -0.00016 -0.00266 0.03090 0.02826 2.87602 D24 -0.29291 -0.00005 -0.00385 0.03259 0.02876 -0.26415 D25 3.04425 -0.00052 0.00104 -0.00918 -0.00814 3.03611 D26 -1.14403 -0.00053 0.00096 -0.01079 -0.00983 -1.15386 D27 0.96846 -0.00057 0.00102 -0.01085 -0.00983 0.95863 D28 -1.04758 0.00073 0.00114 0.00222 0.00335 -1.04423 D29 1.04733 0.00071 0.00106 0.00061 0.00166 1.04899 D30 -3.12337 0.00068 0.00111 0.00055 0.00166 -3.12171 D31 0.99112 -0.00013 0.00019 -0.00419 -0.00400 0.98713 D32 3.08603 -0.00015 0.00011 -0.00580 -0.00569 3.08034 D33 -1.08467 -0.00018 0.00016 -0.00586 -0.00569 -1.09035 D34 -2.81440 -0.00024 0.00223 0.01259 0.01482 -2.79958 D35 -0.72325 -0.00006 0.00269 0.01680 0.01949 -0.70376 D36 1.29677 0.00031 0.00303 0.02008 0.02311 1.31988 D37 1.23588 -0.00049 0.00215 0.00242 0.00458 1.24045 D38 -2.95616 -0.00031 0.00261 0.00663 0.00925 -2.94691 D39 -0.93614 0.00006 0.00296 0.00991 0.01287 -0.92327 D40 -0.80705 0.00001 0.00301 0.00944 0.01245 -0.79460 D41 1.28409 0.00018 0.00347 0.01366 0.01712 1.30121 D42 -2.97908 0.00056 0.00382 0.01693 0.02074 -2.95833 D43 -2.99107 0.00009 0.00147 -0.01837 -0.01691 -3.00798 D44 0.17491 -0.00022 -0.00055 -0.02993 -0.03048 0.14444 D45 1.17719 0.00012 0.00124 -0.02039 -0.01915 1.15804 D46 -1.94002 -0.00019 -0.00077 -0.03195 -0.03271 -1.97273 D47 -0.83231 -0.00009 0.00080 -0.02332 -0.02252 -0.85482 D48 2.33368 -0.00040 -0.00122 -0.03488 -0.03608 2.29760 D49 -3.12853 -0.00014 -0.00533 0.00971 0.00438 -3.12415 D50 -0.04332 -0.00019 -0.00194 -0.00805 -0.01002 -0.05334 D51 -0.01130 0.00015 -0.00330 0.02118 0.01790 0.00660 D52 3.07391 0.00011 0.00008 0.00343 0.00350 3.07742 D53 -0.07471 0.00002 0.00194 -0.01282 -0.01087 -0.08558 D54 2.02062 0.00002 0.00198 -0.01282 -0.01084 2.00978 D55 -2.17249 -0.00001 0.00192 -0.01338 -0.01145 -2.18394 D56 3.11739 0.00003 -0.00105 0.00297 0.00190 3.11929 D57 -1.07047 0.00003 -0.00101 0.00296 0.00194 -1.06853 D58 1.01961 0.00000 -0.00106 0.00240 0.00132 1.02093 D59 0.01509 0.00002 -0.00079 0.00821 0.00742 0.02251 D60 2.12122 -0.00002 -0.00092 0.00804 0.00713 2.12834 D61 -2.08327 0.00000 -0.00082 0.00776 0.00693 -2.07634 D62 3.10220 0.00000 0.00247 -0.00886 -0.00639 3.09582 D63 -1.07485 -0.00004 0.00235 -0.00903 -0.00668 -1.08153 D64 1.00384 -0.00002 0.00244 -0.00931 -0.00687 0.99697 D65 3.13566 -0.00002 -0.00096 -0.00074 -0.00171 3.13395 D66 -0.01258 0.00003 -0.00108 -0.00004 -0.00112 -0.01370 D67 -0.00683 -0.00014 0.00020 -0.00240 -0.00220 -0.00903 D68 3.12811 -0.00008 0.00008 -0.00170 -0.00161 3.12650 D69 -3.13648 0.00003 0.00106 0.00163 0.00269 -3.13379 D70 0.01446 0.00009 0.00015 0.00191 0.00205 0.01651 D71 0.00599 0.00014 -0.00007 0.00324 0.00317 0.00916 D72 -3.12625 0.00020 -0.00099 0.00352 0.00253 -3.12372 D73 0.00322 0.00005 -0.00012 0.00009 -0.00004 0.00318 D74 -3.14071 0.00000 -0.00034 -0.00194 -0.00228 3.14019 D75 -3.13177 0.00000 -0.00001 -0.00062 -0.00063 -3.13240 D76 0.00748 -0.00006 -0.00023 -0.00265 -0.00287 0.00461 D77 0.00147 0.00004 -0.00008 0.00148 0.00141 0.00288 D78 3.13675 -0.00003 0.00003 0.00046 0.00050 3.13725 D79 -3.13777 0.00010 0.00014 0.00352 0.00366 -3.13411 D80 -0.00249 0.00003 0.00025 0.00250 0.00275 0.00026 D81 -0.00232 -0.00004 0.00020 -0.00066 -0.00046 -0.00278 D82 3.12921 -0.00004 0.00053 0.00101 0.00154 3.13074 D83 -3.13759 0.00003 0.00009 0.00036 0.00045 -3.13715 D84 -0.00607 0.00002 0.00042 0.00203 0.00245 -0.00363 D85 -0.00150 -0.00005 -0.00013 -0.00176 -0.00188 -0.00339 D86 3.13069 -0.00012 0.00080 -0.00202 -0.00122 3.12947 D87 -3.13306 -0.00005 -0.00045 -0.00343 -0.00388 -3.13694 D88 -0.00086 -0.00011 0.00047 -0.00369 -0.00322 -0.00408 Item Value Threshold Converged? Maximum Force 0.001633 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.147667 0.001800 NO RMS Displacement 0.034752 0.001200 NO Predicted change in Energy=-1.131805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043965 -0.103178 -0.104721 2 6 0 0.097820 0.178823 1.402009 3 1 0 1.145460 0.364331 1.663275 4 1 0 -0.484529 1.064524 1.682410 5 1 0 -0.251389 -0.652939 2.021596 6 6 0 -1.543546 -0.190697 -0.542089 7 6 0 -2.338522 -1.331984 0.106934 8 1 0 -3.391574 -1.246795 -0.174080 9 1 0 -1.972316 -2.313374 -0.217028 10 1 0 -2.283728 -1.294073 1.200375 11 6 0 -1.658206 -0.247664 -2.075861 12 6 0 -3.048549 0.141098 -2.590004 13 7 0 -3.299536 -0.033815 -3.933157 14 6 0 -4.601079 0.344446 -4.463438 15 1 0 -5.236303 0.650650 -3.633852 16 1 0 -4.505541 1.176244 -5.175371 17 1 0 -5.059130 -0.504456 -4.988064 18 6 0 -2.344245 -0.496724 -4.923761 19 1 0 -1.378474 -0.720639 -4.475218 20 1 0 -2.712290 -1.404755 -5.421668 21 1 0 -2.192361 0.270051 -5.696964 22 8 0 -3.901667 0.601870 -1.834386 23 1 0 -0.931701 0.443970 -2.528235 24 1 0 -1.381573 -1.248297 -2.427653 25 1 0 -2.005588 0.751195 -0.222001 26 6 0 0.816552 -1.278172 -0.561046 27 6 0 0.822936 -2.513311 0.107173 28 6 0 1.614545 -3.572186 -0.340308 29 6 0 2.424233 -3.421350 -1.467213 30 6 0 2.436556 -2.199347 -2.139853 31 6 0 1.642694 -1.144362 -1.687193 32 1 0 1.668951 -0.191935 -2.213131 33 1 0 3.069576 -2.063070 -3.013199 34 1 0 3.043353 -4.245057 -1.812589 35 1 0 1.601030 -4.517110 0.197073 36 1 0 0.208356 -2.652821 0.991114 37 1 0 0.352632 0.782651 -0.621629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539436 0.000000 3 H 2.181538 1.095546 0.000000 4 H 2.179785 1.096459 1.774120 0.000000 5 H 2.206011 1.094378 1.764772 1.766092 0.000000 6 C 1.564510 2.571020 3.521709 2.765048 2.907889 7 C 2.611466 3.145715 4.175861 3.415065 2.912586 8 H 3.538242 4.085624 5.153279 4.152067 3.877425 9 H 2.935322 3.621849 4.519532 4.151092 3.275679 10 H 2.852726 2.807464 3.837175 3.005404 2.283826 11 C 2.551870 3.919324 4.713409 4.150176 4.351153 12 C 3.906895 5.083034 5.977452 5.067587 5.451739 13 N 5.025980 6.328605 7.157972 6.376928 6.718154 14 C 6.321872 7.517350 8.399983 7.432089 7.872118 15 H 6.323243 7.350877 8.298701 7.142359 7.650674 16 H 6.874160 8.089977 8.908429 7.950483 8.558041 17 H 7.011415 8.239784 9.137398 8.239168 8.501280 18 C 5.354373 6.814353 7.503899 7.038290 7.255510 19 H 4.611227 6.126196 6.725214 6.473201 6.594201 20 H 6.089662 7.547649 8.258833 7.843990 7.875496 21 H 6.002340 7.459804 8.082268 7.615973 8.012206 22 O 4.286105 5.162279 6.145205 4.925315 5.455976 23 H 2.638345 4.071491 4.678643 4.279554 4.729376 24 H 2.914876 4.346445 5.071702 4.800672 4.628994 25 H 2.142819 2.718336 3.692294 2.457352 3.175301 26 C 1.526215 2.548135 2.784529 3.494872 2.863818 27 C 2.570050 3.074082 3.287294 4.122104 2.877529 28 C 3.852294 4.405245 4.441909 5.476913 4.193125 29 C 4.354153 5.158088 5.076081 6.205166 5.195656 30 C 3.832581 4.865200 4.764784 5.813372 5.189806 31 C 2.536356 3.698732 3.707969 4.556148 4.193347 32 H 2.717969 3.959186 3.950950 4.625085 4.672595 33 H 4.689836 5.775074 5.609270 6.668002 6.194065 34 H 5.440910 6.211321 6.077013 7.269981 6.201581 35 H 4.720157 5.075755 5.117202 6.140881 4.657484 36 H 2.786611 2.863435 3.230042 3.844039 2.296255 37 H 1.099626 2.127122 2.454456 2.467567 3.067963 6 7 8 9 10 6 C 0.000000 7 C 1.534847 0.000000 8 H 2.160089 1.093227 0.000000 9 H 2.189810 1.096442 1.775875 0.000000 10 H 2.191230 1.095469 1.765980 1.773410 0.000000 11 C 1.539107 2.530449 2.760362 2.796620 3.495707 12 C 2.563022 3.153979 2.807241 3.579627 4.124517 13 N 3.821971 4.350991 3.951006 4.557139 5.382682 14 C 5.001187 5.368229 4.732181 5.657420 6.335111 15 H 4.889103 5.130444 4.355840 5.577969 5.989107 16 H 5.666503 6.236179 5.667888 6.571136 7.189510 17 H 5.676661 5.834853 5.148422 5.963505 6.828113 18 C 4.464731 5.099566 4.921277 5.058841 6.176120 19 H 3.972102 4.721393 4.777991 4.584935 5.775869 20 H 5.162383 5.541700 5.293728 5.334925 6.636819 21 H 5.215936 6.022716 5.851596 6.062359 7.073055 22 O 2.803378 3.154669 2.536606 3.851868 3.927098 23 H 2.173001 3.475238 3.801541 3.745331 4.330278 24 H 2.167973 2.710514 3.019718 2.523931 3.738792 25 H 1.096858 2.135106 2.432122 3.064753 2.506718 26 C 2.598658 3.225459 4.225997 2.994624 3.565752 27 C 3.378804 3.374959 4.409678 2.821084 3.511836 28 C 4.631276 4.565662 5.522346 3.803337 4.770748 29 C 5.199639 5.433896 6.342278 4.703213 5.814312 30 C 4.735899 5.348060 6.224044 4.811279 5.853010 31 C 3.517508 4.370832 5.257743 4.073852 4.876192 32 H 3.621122 4.768885 5.556922 4.663020 5.337641 33 H 5.558153 6.286274 7.104461 5.770779 6.855904 34 H 6.252331 6.413668 7.285779 5.606616 6.794413 35 H 5.399312 5.066875 5.979867 4.218617 5.146448 36 H 3.388499 3.002161 4.036593 2.515981 2.846132 37 H 2.132890 3.499257 4.282293 3.892872 3.818753 11 12 13 14 15 11 C 0.000000 12 C 1.532492 0.000000 13 N 2.487819 1.377551 0.000000 14 C 3.835573 2.441609 1.455436 0.000000 15 H 4.004633 2.477001 2.075847 1.088799 0.000000 16 H 4.443174 3.143004 2.112294 1.099029 1.785089 17 H 4.484769 3.195288 2.104876 1.098034 1.788728 18 C 2.939934 2.519777 1.451951 2.452093 3.368134 19 H 2.461477 2.661911 2.110932 3.394072 4.179853 20 H 3.693830 3.243617 2.107131 2.746895 3.713707 21 H 3.696720 3.225350 2.104563 2.707220 3.696873 22 O 2.411045 1.229261 2.274093 2.732647 2.240918 23 H 1.100368 2.139297 2.794410 4.149609 4.449125 24 H 1.096152 2.176140 2.723985 4.128737 4.463168 25 H 2.134289 2.658463 4.007894 4.989168 4.699825 26 C 3.079129 4.590207 5.464589 6.871119 7.056879 27 C 4.006852 5.413783 6.282272 7.647039 7.792323 28 C 4.977498 6.371346 7.041081 8.424618 8.695625 29 C 5.206634 6.625937 7.093505 8.515491 8.941998 30 C 4.536545 5.980526 6.388131 7.835703 8.320294 31 C 3.442539 4.947245 5.541057 6.993482 7.371035 32 H 3.330454 4.744234 5.260167 6.683178 7.100066 33 H 5.150362 6.516817 6.747577 8.169350 8.759973 34 H 6.176821 7.546787 7.903392 9.302037 9.789671 35 H 5.832411 7.147397 7.821399 9.155394 9.387804 36 H 4.321478 5.589081 6.588850 7.865521 7.870677 37 H 2.686970 3.981724 4.997116 6.284168 6.350363 16 17 18 19 20 16 H 0.000000 17 H 1.779409 0.000000 18 C 2.744691 2.715657 0.000000 19 H 3.723832 3.722496 1.088137 0.000000 20 H 3.152454 2.550728 1.099040 1.772808 0.000000 21 H 2.538512 3.052993 1.099480 1.771029 1.775131 22 O 3.443364 3.536858 3.629973 3.884524 4.278990 23 H 4.507315 4.897545 2.935767 2.312285 3.867847 24 H 4.815344 4.542404 2.778876 2.114463 3.280155 25 H 5.564738 5.797942 4.876323 4.544163 5.673102 26 C 7.459278 7.397348 5.443765 4.522137 6.007861 27 C 8.361266 8.037141 6.277575 5.390565 6.655434 28 C 9.131313 8.691982 6.792534 5.846962 7.017085 29 C 9.105497 8.769572 6.575678 5.550002 6.788832 30 C 8.294679 8.195747 5.788361 4.711153 6.157297 31 C 7.439987 7.497979 5.175953 4.132806 5.742822 32 H 6.983634 7.284573 4.852438 3.831888 5.564254 33 H 8.517661 8.509127 5.950895 4.870808 6.297943 34 H 9.883553 9.472380 7.263306 6.250094 7.363437 35 H 9.928124 9.345842 7.612597 6.717212 7.737037 36 H 8.654947 8.253027 6.793399 6.011002 7.156230 37 H 6.670332 7.071745 5.236247 4.484056 6.100727 21 22 23 24 25 21 H 0.000000 22 O 4.236902 0.000000 23 H 3.414726 3.054023 0.000000 24 H 3.694747 3.182131 1.753930 0.000000 25 H 5.499236 2.493430 2.562486 3.041753 0.000000 26 C 6.150464 5.236176 3.145154 2.883898 3.492528 27 C 7.108244 5.982966 4.332394 3.589633 4.331963 28 C 7.612430 7.076977 5.234492 4.328301 5.640122 29 C 7.268437 7.505873 5.227692 4.486509 6.211602 30 C 6.338599 6.936368 4.299200 3.945305 5.667142 31 C 5.725948 5.814717 3.139691 3.115329 4.364618 32 H 5.221136 5.639624 2.695748 3.235370 4.284429 33 H 6.350908 7.555775 4.746647 4.562833 6.439578 34 H 7.930150 8.469149 6.188714 5.379483 7.279032 35 H 8.488015 7.785272 6.201157 5.144924 6.398308 36 H 7.683555 5.955565 4.824486 4.023498 4.237986 37 H 5.700770 4.427473 2.323653 3.223963 2.392048 26 27 28 29 30 26 C 0.000000 27 C 1.404324 0.000000 28 C 2.438856 1.395743 0.000000 29 C 2.828249 2.422267 1.395801 0.000000 30 C 2.442460 2.784146 2.408060 1.394951 0.000000 31 C 1.403076 2.401202 2.776548 2.417409 1.395748 32 H 2.153110 3.389446 3.864780 3.399407 2.150416 33 H 3.421292 3.871282 3.396894 2.156726 1.087206 34 H 3.915024 3.408032 2.159134 1.086778 2.158757 35 H 3.417729 2.151446 1.087126 2.155968 3.395785 36 H 2.160732 1.085599 2.143662 3.397664 3.869558 37 H 2.113264 3.408182 4.542705 4.762370 3.942088 31 32 33 34 35 31 C 0.000000 32 H 1.088310 0.000000 33 H 2.153673 2.470426 0.000000 34 H 3.404684 4.298513 2.490626 0.000000 35 H 3.863628 4.951852 4.299393 2.488584 0.000000 36 H 3.392065 4.296102 4.956704 4.293387 2.458783 37 H 2.552071 2.283724 4.604294 5.825480 5.506018 36 37 36 H 0.000000 37 H 3.797924 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128695 -1.277347 -0.874604 2 6 0 -1.856021 -2.632359 -0.943905 3 1 0 -2.749291 -2.559407 -1.573961 4 1 0 -1.199020 -3.398272 -1.372798 5 1 0 -2.177629 -2.989335 0.039354 6 6 0 0.245499 -1.391306 -0.135485 7 6 0 0.152313 -1.817534 1.336046 8 1 0 1.158736 -1.973143 1.733592 9 1 0 -0.346408 -1.054861 1.945794 10 1 0 -0.398324 -2.757406 1.452203 11 6 0 1.046687 -0.084777 -0.276661 12 6 0 2.545108 -0.266356 -0.011531 13 7 0 3.321100 0.870397 0.045720 14 6 0 4.752408 0.737577 0.273777 15 1 0 4.977243 -0.312134 0.455544 16 1 0 5.320673 1.085785 -0.600117 17 1 0 5.056427 1.337983 1.141396 18 6 0 2.859696 2.227728 -0.184319 19 1 0 1.792259 2.258164 -0.393351 20 1 0 3.057366 2.857841 0.694188 21 1 0 3.388245 2.672085 -1.039912 22 8 0 3.036020 -1.384083 0.132597 23 1 0 0.935762 0.310051 -1.297747 24 1 0 0.625714 0.677628 0.388973 25 1 0 0.808122 -2.169822 -0.665075 26 6 0 -2.030391 -0.157639 -0.362228 27 6 0 -2.807404 -0.286678 0.800409 28 6 0 -3.615612 0.759350 1.248431 29 6 0 -3.670354 1.961839 0.541831 30 6 0 -2.911005 2.105983 -0.619419 31 6 0 -2.104893 1.056096 -1.062172 32 1 0 -1.525560 1.175712 -1.975673 33 1 0 -2.950719 3.032828 -1.186339 34 1 0 -4.303016 2.774359 0.889161 35 1 0 -4.207819 0.631579 2.151098 36 1 0 -2.788656 -1.215075 1.362772 37 1 0 -0.873991 -1.012132 -1.910926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8233772 0.2897772 0.2407486 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1103.1680116803 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001261 -0.001481 -0.002430 Ang= -0.36 deg. 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) = -676.130637672 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119387 0.000103350 -0.000355263 2 6 0.000138143 0.000116667 0.000301727 3 1 0.000000414 -0.000008410 -0.000097324 4 1 -0.000048430 -0.000038607 -0.000161433 5 1 -0.000033682 -0.000134052 -0.000062131 6 6 0.000764127 0.000396215 0.000245348 7 6 -0.000089378 -0.000325253 0.000180244 8 1 0.000155498 -0.000066651 0.000092821 9 1 0.000087421 -0.000131294 0.000074186 10 1 -0.000086230 -0.000039120 -0.000082454 11 6 0.000532498 0.000752000 0.000082571 12 6 -0.000386020 -0.000618831 0.000320279 13 7 -0.000204221 0.000542446 0.000024459 14 6 -0.000264673 -0.000131235 -0.000034610 15 1 -0.000000460 -0.000062993 0.000049966 16 1 0.000151828 -0.000062453 0.000038111 17 1 -0.000093129 0.000013516 0.000053444 18 6 0.000208571 0.000091521 -0.000188505 19 1 0.000027971 -0.000096077 0.000116923 20 1 0.000001728 -0.000004550 0.000043125 21 1 0.000025105 -0.000045861 0.000011335 22 8 -0.000224871 0.000296960 -0.000370386 23 1 -0.000020609 -0.000415819 -0.000014882 24 1 -0.000192611 -0.000122239 -0.000353418 25 1 -0.000087567 -0.000047928 -0.000010552 26 6 -0.000443051 -0.000172594 0.000150406 27 6 0.000004490 0.000051966 -0.000159863 28 6 0.000033897 -0.000019800 0.000027141 29 6 -0.000032461 -0.000087406 0.000031786 30 6 0.000020188 0.000063421 -0.000050967 31 6 0.000127836 0.000102987 -0.000108978 32 1 0.000155962 -0.000115684 0.000030632 33 1 0.000011821 0.000050769 -0.000010038 34 1 -0.000009101 -0.000016086 0.000006581 35 1 -0.000035151 -0.000009769 0.000030470 36 1 -0.000105747 0.000083894 0.000121988 37 1 0.000029282 0.000107002 0.000027259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764127 RMS 0.000201514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744357 RMS 0.000168591 Search for a local minimum. Step number 14 out of a maximum of 201 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 8 11 10 12 13 14 DE= -9.56D-05 DEPred=-1.13D-04 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 4.2426D-01 4.4870D-01 Trust test= 8.44D-01 RLast= 1.50D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 -1 1 0 -1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00194 0.00223 0.00233 0.00233 0.00237 Eigenvalues --- 0.00244 0.00303 0.00448 0.00669 0.01255 Eigenvalues --- 0.01561 0.01758 0.01765 0.01765 0.01765 Eigenvalues --- 0.01767 0.01770 0.01781 0.01829 0.03261 Eigenvalues --- 0.03643 0.04195 0.04389 0.04758 0.05087 Eigenvalues --- 0.05198 0.05274 0.05328 0.05479 0.05525 Eigenvalues --- 0.05574 0.05689 0.06886 0.07049 0.07070 Eigenvalues --- 0.07271 0.09469 0.12949 0.13725 0.15415 Eigenvalues --- 0.15863 0.15987 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16014 Eigenvalues --- 0.16018 0.16062 0.16134 0.16188 0.16376 Eigenvalues --- 0.16527 0.18354 0.18626 0.20454 0.21985 Eigenvalues --- 0.22019 0.22843 0.23669 0.24161 0.24983 Eigenvalues --- 0.25604 0.26543 0.27022 0.28081 0.28339 Eigenvalues --- 0.28575 0.29287 0.30021 0.30984 0.31277 Eigenvalues --- 0.31995 0.34577 0.34691 0.34744 0.34796 Eigenvalues --- 0.34803 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34826 0.34849 0.34884 0.34992 Eigenvalues --- 0.35271 0.35770 0.38271 0.39479 0.40754 Eigenvalues --- 0.41796 0.41899 0.42342 0.47940 0.79137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.42845959D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92000 0.08000 Iteration 1 RMS(Cart)= 0.02342596 RMS(Int)= 0.00015238 Iteration 2 RMS(Cart)= 0.00025812 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90911 -0.00001 -0.00039 0.00253 0.00214 2.91126 R2 2.95650 -0.00039 -0.00002 -0.00197 -0.00199 2.95451 R3 2.88413 -0.00016 -0.00005 0.00048 0.00043 2.88456 R4 2.07799 0.00008 -0.00007 0.00029 0.00022 2.07821 R5 2.07028 -0.00003 -0.00003 -0.00016 -0.00019 2.07009 R6 2.07201 -0.00004 -0.00001 -0.00012 -0.00013 2.07188 R7 2.06807 0.00009 0.00007 -0.00054 -0.00047 2.06760 R8 2.90044 0.00051 0.00017 0.00174 0.00191 2.90235 R9 2.90849 0.00031 0.00022 0.00045 0.00068 2.90917 R10 2.07276 -0.00001 -0.00002 -0.00013 -0.00015 2.07261 R11 2.06590 -0.00017 -0.00006 -0.00033 -0.00040 2.06550 R12 2.07197 0.00013 0.00000 0.00010 0.00011 2.07208 R13 2.07014 -0.00009 0.00005 -0.00084 -0.00079 2.06935 R14 2.89599 0.00060 0.00005 0.00194 0.00199 2.89798 R15 2.07939 -0.00027 -0.00003 -0.00085 -0.00087 2.07852 R16 2.07143 0.00018 0.00000 0.00066 0.00066 2.07209 R17 2.60319 -0.00008 -0.00001 0.00237 0.00236 2.60556 R18 2.32297 0.00004 0.00000 0.00078 0.00079 2.32375 R19 2.75037 0.00007 0.00002 0.00113 0.00115 2.75152 R20 2.74379 0.00023 0.00009 0.00180 0.00189 2.74568 R21 2.05753 0.00001 0.00001 -0.00003 -0.00002 2.05752 R22 2.07686 -0.00005 -0.00002 -0.00024 -0.00026 2.07660 R23 2.07498 0.00000 0.00001 -0.00031 -0.00030 2.07468 R24 2.05628 0.00010 -0.00001 0.00039 0.00038 2.05666 R25 2.07689 -0.00002 0.00000 -0.00033 -0.00033 2.07656 R26 2.07772 -0.00003 -0.00001 -0.00029 -0.00030 2.07742 R27 2.65379 -0.00013 -0.00008 0.00103 0.00095 2.65474 R28 2.65143 0.00020 0.00010 -0.00001 0.00009 2.65152 R29 2.63757 -0.00003 0.00003 0.00010 0.00014 2.63771 R30 2.05148 0.00015 0.00008 -0.00030 -0.00021 2.05127 R31 2.63768 0.00002 0.00005 0.00038 0.00042 2.63811 R32 2.05437 0.00002 0.00001 0.00008 0.00008 2.05445 R33 2.63608 0.00016 0.00015 -0.00012 0.00003 2.63611 R34 2.05371 0.00000 0.00002 -0.00002 0.00000 2.05371 R35 2.63758 0.00001 -0.00005 0.00085 0.00080 2.63838 R36 2.05452 0.00002 0.00000 0.00007 0.00008 2.05460 R37 2.05661 -0.00011 0.00007 -0.00039 -0.00032 2.05629 A1 1.95211 -0.00011 -0.00004 -0.00033 -0.00037 1.95174 A2 1.96247 -0.00006 0.00009 -0.00182 -0.00172 1.96075 A3 1.85386 -0.00005 0.00041 -0.00144 -0.00103 1.85283 A4 1.99739 -0.00009 -0.00099 -0.00020 -0.00119 1.99620 A5 1.83314 0.00018 0.00012 0.00257 0.00269 1.83583 A6 1.85073 0.00017 0.00055 0.00159 0.00215 1.85287 A7 1.93105 -0.00004 0.00009 -0.00089 -0.00080 1.93024 A8 1.92768 -0.00018 -0.00007 -0.00067 -0.00074 1.92694 A9 1.96656 -0.00014 -0.00015 -0.00097 -0.00112 1.96544 A10 1.88612 0.00013 0.00004 0.00093 0.00097 1.88709 A11 1.87425 0.00011 0.00010 0.00049 0.00059 1.87484 A12 1.87515 0.00015 0.00000 0.00127 0.00127 1.87642 A13 2.00406 -0.00053 -0.00038 -0.00005 -0.00043 2.00364 A14 1.93057 0.00047 -0.00052 0.00096 0.00044 1.93101 A15 1.84849 0.00007 0.00026 0.00142 0.00168 1.85017 A16 1.93401 0.00002 0.00011 -0.00141 -0.00130 1.93272 A17 1.87229 0.00020 0.00034 -0.00019 0.00016 1.87245 A18 1.86629 -0.00021 0.00027 -0.00069 -0.00042 1.86587 A19 1.90951 0.00009 -0.00009 0.00105 0.00095 1.91047 A20 1.94725 0.00002 0.00008 -0.00051 -0.00043 1.94682 A21 1.95027 0.00009 0.00005 0.00027 0.00032 1.95060 A22 1.89180 -0.00003 0.00012 -0.00071 -0.00059 1.89121 A23 1.87765 -0.00010 -0.00008 -0.00031 -0.00039 1.87726 A24 1.88514 -0.00008 -0.00007 0.00017 0.00010 1.88524 A25 1.97418 0.00025 0.00038 -0.00001 0.00037 1.97455 A26 1.91478 -0.00002 -0.00009 0.00176 0.00167 1.91644 A27 1.91220 0.00018 -0.00007 0.00095 0.00087 1.91307 A28 1.87719 0.00003 -0.00044 0.00365 0.00320 1.88039 A29 1.93142 -0.00039 0.00034 -0.00574 -0.00540 1.92602 A30 1.84961 -0.00008 -0.00017 -0.00054 -0.00070 1.84891 A31 2.04902 -0.00043 -0.00004 -0.00127 -0.00131 2.04771 A32 2.11589 0.00074 0.00018 0.00245 0.00264 2.11852 A33 2.11822 -0.00031 -0.00016 -0.00115 -0.00131 2.11691 A34 2.07737 0.00013 -0.00006 0.00130 0.00120 2.07857 A35 2.19670 -0.00044 -0.00008 -0.00282 -0.00295 2.19375 A36 2.00716 0.00030 0.00020 0.00241 0.00258 2.00974 A37 1.89359 -0.00004 -0.00004 -0.00033 -0.00037 1.89321 A38 1.93369 -0.00024 -0.00010 -0.00117 -0.00126 1.93243 A39 1.92431 0.00014 0.00012 -0.00026 -0.00014 1.92417 A40 1.90862 0.00013 0.00007 0.00039 0.00046 1.90908 A41 1.91568 -0.00005 -0.00008 0.00043 0.00035 1.91603 A42 1.88798 0.00006 0.00003 0.00095 0.00098 1.88895 A43 1.94800 -0.00012 0.00001 -0.00210 -0.00210 1.94590 A44 1.93068 -0.00002 0.00008 -0.00065 -0.00057 1.93012 A45 1.92659 0.00011 -0.00004 0.00081 0.00077 1.92736 A46 1.89015 0.00000 -0.00003 0.00010 0.00007 1.89022 A47 1.88682 0.00004 -0.00001 0.00096 0.00095 1.88777 A48 1.87953 0.00000 -0.00001 0.00101 0.00100 1.88053 A49 2.13817 -0.00057 -0.00006 -0.00038 -0.00044 2.13773 A50 2.09271 0.00055 -0.00009 0.00063 0.00053 2.09324 A51 2.05230 0.00002 0.00015 -0.00025 -0.00010 2.05220 A52 2.11446 0.00009 -0.00005 0.00018 0.00013 2.11459 A53 2.09197 -0.00015 -0.00006 0.00000 -0.00007 2.09190 A54 2.07674 0.00006 0.00012 -0.00018 -0.00006 2.07668 A55 2.10118 -0.00004 -0.00004 -0.00005 -0.00009 2.10108 A56 2.08734 -0.00002 0.00000 0.00008 0.00008 2.08742 A57 2.09466 0.00006 0.00005 -0.00004 0.00001 2.09467 A58 2.08185 0.00001 0.00007 -0.00007 0.00001 2.08185 A59 2.10034 -0.00002 -0.00004 -0.00005 -0.00009 2.10025 A60 2.10098 0.00001 -0.00003 0.00010 0.00007 2.10105 A61 2.09525 0.00001 -0.00005 0.00026 0.00021 2.09546 A62 2.09705 0.00005 0.00000 0.00023 0.00023 2.09727 A63 2.09087 -0.00005 0.00005 -0.00048 -0.00044 2.09043 A64 2.12130 -0.00008 -0.00008 -0.00011 -0.00018 2.12112 A65 2.07778 0.00016 -0.00010 0.00113 0.00103 2.07881 A66 2.08407 -0.00008 0.00018 -0.00103 -0.00086 2.08321 D1 -3.01407 -0.00012 0.00029 0.00493 0.00522 -3.00885 D2 -0.92644 -0.00010 0.00035 0.00509 0.00544 -0.92100 D3 1.17073 -0.00014 0.00020 0.00559 0.00579 1.17652 D4 0.99348 0.00015 0.00161 0.00710 0.00870 1.00218 D5 3.08111 0.00017 0.00167 0.00726 0.00893 3.09003 D6 -1.10491 0.00014 0.00152 0.00776 0.00927 -1.09563 D7 -1.02343 0.00000 0.00065 0.00699 0.00764 -1.01579 D8 1.06420 0.00003 0.00071 0.00715 0.00786 1.07206 D9 -3.12181 -0.00001 0.00056 0.00765 0.00821 -3.11360 D10 -1.09455 0.00001 -0.00186 -0.01066 -0.01253 -1.10708 D11 2.98401 0.00002 -0.00127 -0.00952 -0.01079 2.97322 D12 0.96789 -0.00001 -0.00148 -0.00996 -0.01144 0.95645 D13 1.16295 -0.00026 -0.00263 -0.01372 -0.01635 1.14660 D14 -1.04167 -0.00025 -0.00204 -0.01257 -0.01461 -1.05628 D15 -3.05779 -0.00027 -0.00225 -0.01301 -0.01526 -3.07305 D16 -3.09796 0.00002 -0.00240 -0.01026 -0.01265 -3.11062 D17 0.98060 0.00003 -0.00181 -0.00911 -0.01091 0.96969 D18 -1.03552 0.00000 -0.00201 -0.00955 -0.01157 -1.04709 D19 0.85723 0.00001 -0.00313 0.03190 0.02877 0.88600 D20 -2.28294 0.00007 -0.00317 0.03700 0.03383 -2.24910 D21 -1.39511 0.00030 -0.00229 0.03423 0.03194 -1.36316 D22 1.74791 0.00036 -0.00233 0.03933 0.03701 1.78492 D23 2.87602 0.00002 -0.00226 0.03019 0.02792 2.90395 D24 -0.26415 0.00008 -0.00230 0.03529 0.03299 -0.23116 D25 3.03611 -0.00009 0.00065 0.01053 0.01118 3.04729 D26 -1.15386 -0.00005 0.00079 0.01000 0.01079 -1.14307 D27 0.95863 -0.00008 0.00079 0.01006 0.01084 0.96947 D28 -1.04423 0.00014 -0.00027 0.01060 0.01033 -1.03390 D29 1.04899 0.00017 -0.00013 0.01008 0.00994 1.05893 D30 -3.12171 0.00014 -0.00013 0.01013 0.01000 -3.11171 D31 0.98713 0.00000 0.00032 0.00891 0.00923 0.99635 D32 3.08034 0.00004 0.00046 0.00838 0.00884 3.08918 D33 -1.09035 0.00001 0.00046 0.00844 0.00889 -1.08146 D34 -2.79958 -0.00026 -0.00119 0.00774 0.00655 -2.79303 D35 -0.70376 -0.00007 -0.00156 0.01361 0.01205 -0.69171 D36 1.31988 -0.00008 -0.00185 0.01451 0.01266 1.33254 D37 1.24045 0.00007 -0.00037 0.00816 0.00779 1.24824 D38 -2.94691 0.00026 -0.00074 0.01403 0.01329 -2.93362 D39 -0.92327 0.00025 -0.00103 0.01492 0.01390 -0.90938 D40 -0.79460 -0.00005 -0.00100 0.00953 0.00853 -0.78607 D41 1.30121 0.00014 -0.00137 0.01540 0.01403 1.31524 D42 -2.95833 0.00013 -0.00166 0.01629 0.01464 -2.94370 D43 -3.00798 -0.00007 0.00135 -0.00354 -0.00219 -3.01017 D44 0.14444 0.00009 0.00244 -0.00658 -0.00414 0.14030 D45 1.15804 -0.00022 0.00153 -0.00828 -0.00675 1.15129 D46 -1.97273 -0.00007 0.00262 -0.01131 -0.00870 -1.98143 D47 -0.85482 0.00006 0.00180 -0.00667 -0.00486 -0.85968 D48 2.29760 0.00022 0.00289 -0.00970 -0.00682 2.29078 D49 -3.12415 -0.00003 -0.00035 -0.01595 -0.01629 -3.14044 D50 -0.05334 0.00003 0.00080 0.00016 0.00095 -0.05238 D51 0.00660 -0.00018 -0.00143 -0.01289 -0.01432 -0.00772 D52 3.07742 -0.00011 -0.00028 0.00322 0.00293 3.08035 D53 -0.08558 0.00003 0.00087 0.00789 0.00877 -0.07681 D54 2.00978 0.00002 0.00087 0.00745 0.00834 2.01812 D55 -2.18394 0.00003 0.00092 0.00772 0.00866 -2.17528 D56 3.11929 0.00000 -0.00015 -0.00632 -0.00648 3.11281 D57 -1.06853 -0.00001 -0.00015 -0.00675 -0.00692 -1.07545 D58 1.02093 0.00001 -0.00011 -0.00648 -0.00660 1.01433 D59 0.02251 0.00004 -0.00059 0.00574 0.00516 0.02766 D60 2.12834 -0.00006 -0.00057 0.00402 0.00345 2.13180 D61 -2.07634 0.00000 -0.00055 0.00537 0.00482 -2.07151 D62 3.09582 0.00010 0.00051 0.02126 0.02177 3.11758 D63 -1.08153 0.00000 0.00053 0.01954 0.02006 -1.06147 D64 0.99697 0.00006 0.00055 0.02089 0.02143 1.01841 D65 3.13395 0.00003 0.00014 0.00237 0.00251 3.13646 D66 -0.01370 0.00003 0.00009 0.00215 0.00223 -0.01147 D67 -0.00903 -0.00003 0.00018 -0.00262 -0.00244 -0.01148 D68 3.12650 -0.00003 0.00013 -0.00285 -0.00272 3.12378 D69 -3.13379 -0.00004 -0.00022 -0.00261 -0.00283 -3.13661 D70 0.01651 0.00002 -0.00016 -0.00169 -0.00185 0.01466 D71 0.00916 0.00001 -0.00025 0.00225 0.00199 0.01115 D72 -3.12372 0.00008 -0.00020 0.00317 0.00296 -3.12076 D73 0.00318 0.00002 0.00000 0.00090 0.00090 0.00409 D74 3.14019 0.00001 0.00018 -0.00001 0.00017 3.14036 D75 -3.13240 0.00001 0.00005 0.00112 0.00117 -3.13123 D76 0.00461 0.00001 0.00023 0.00021 0.00044 0.00504 D77 0.00288 0.00001 -0.00011 0.00128 0.00116 0.00404 D78 3.13725 -0.00001 -0.00004 -0.00044 -0.00048 3.13677 D79 -3.13411 0.00001 -0.00029 0.00219 0.00190 -3.13221 D80 0.00026 -0.00001 -0.00022 0.00048 0.00026 0.00052 D81 -0.00278 -0.00003 0.00004 -0.00165 -0.00161 -0.00439 D82 3.13074 -0.00004 -0.00012 -0.00124 -0.00137 3.12938 D83 -3.13715 0.00000 -0.00004 0.00007 0.00003 -3.13712 D84 -0.00363 -0.00002 -0.00020 0.00047 0.00028 -0.00335 D85 -0.00339 0.00001 0.00015 -0.00014 0.00001 -0.00338 D86 3.12947 -0.00005 0.00010 -0.00106 -0.00096 3.12851 D87 -3.13694 0.00003 0.00031 -0.00055 -0.00024 -3.13718 D88 -0.00408 -0.00004 0.00026 -0.00146 -0.00121 -0.00529 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.104606 0.001800 NO RMS Displacement 0.023451 0.001200 NO Predicted change in Energy=-3.804545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040194 -0.099641 -0.116519 2 6 0 0.106294 0.192886 1.388913 3 1 0 1.153804 0.387641 1.643464 4 1 0 -0.481780 1.075831 1.665763 5 1 0 -0.233618 -0.638293 2.013984 6 6 0 -1.540236 -0.193384 -0.547198 7 6 0 -2.325631 -1.343647 0.100035 8 1 0 -3.378560 -1.270820 -0.184079 9 1 0 -1.947638 -2.321010 -0.222749 10 1 0 -2.275012 -1.305147 1.193239 11 6 0 -1.662200 -0.245318 -2.080945 12 6 0 -3.055227 0.147036 -2.588186 13 7 0 -3.309955 -0.021718 -3.932705 14 6 0 -4.619733 0.339860 -4.455968 15 1 0 -5.253710 0.638502 -3.622691 16 1 0 -4.537478 1.172535 -5.168319 17 1 0 -5.069773 -0.515040 -4.977447 18 6 0 -2.354010 -0.482003 -4.925364 19 1 0 -1.390721 -0.712621 -4.474396 20 1 0 -2.724583 -1.385772 -5.428738 21 1 0 -2.197084 0.288797 -5.693318 22 8 0 -3.908272 0.602905 -1.828844 23 1 0 -0.933971 0.441887 -2.536165 24 1 0 -1.394600 -1.247033 -2.437696 25 1 0 -2.007513 0.743944 -0.221635 26 6 0 0.818780 -1.279177 -0.564723 27 6 0 0.799728 -2.519761 0.094163 28 6 0 1.592542 -3.582034 -0.343246 29 6 0 2.429881 -3.429251 -1.449776 30 6 0 2.469514 -2.201624 -2.111063 31 6 0 1.673756 -1.143057 -1.668916 32 1 0 1.722782 -0.186711 -2.185684 33 1 0 3.124931 -2.063293 -2.967450 34 1 0 3.050173 -4.255468 -1.786955 35 1 0 1.558825 -4.530891 0.186348 36 1 0 0.164260 -2.660568 0.962860 37 1 0 0.355108 0.783194 -0.639749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540571 0.000000 3 H 2.181884 1.095446 0.000000 4 H 2.180198 1.096389 1.774609 0.000000 5 H 2.206038 1.094127 1.764870 1.766654 0.000000 6 C 1.563457 2.570758 3.520574 2.761962 2.909441 7 C 2.611066 3.152205 4.181626 3.421281 2.921856 8 H 3.538490 4.094014 5.160691 4.161733 3.888731 9 H 2.929865 3.624330 4.520894 4.153763 3.282130 10 H 2.857117 2.820108 3.850326 3.017949 2.299044 11 C 2.551684 3.919121 4.711872 4.144471 4.354735 12 C 3.906457 5.080811 5.973331 5.057803 5.455106 13 N 5.026000 6.327435 7.154465 6.367576 6.723624 14 C 6.324251 7.517950 8.398754 7.425624 7.877504 15 H 6.326045 7.351490 8.297684 7.136548 7.655301 16 H 6.882200 8.094543 8.911068 7.947497 8.566667 17 H 7.006985 8.235495 9.131495 8.228778 8.501982 18 C 5.350228 6.810189 7.497369 7.026738 7.257758 19 H 4.603342 6.118774 6.716651 6.459589 6.591168 20 H 6.089314 7.548934 8.258506 7.837193 7.884019 21 H 5.991973 7.448003 8.066386 7.597220 8.007322 22 O 4.288083 5.161281 6.142302 4.916989 5.459944 23 H 2.635673 4.068217 4.672370 4.273471 4.728757 24 H 2.922120 4.355341 5.081574 4.802845 4.640679 25 H 2.143135 2.713985 3.687746 2.449547 3.171006 26 C 1.526443 2.547803 2.786864 3.494651 2.857972 27 C 2.570377 3.084750 3.313411 4.128011 2.879834 28 C 3.852829 4.411273 4.460698 5.480386 4.190108 29 C 4.354899 5.155297 5.075941 6.203235 5.184719 30 C 3.833428 4.854722 4.746774 5.806571 5.173678 31 C 2.536982 3.686733 3.685817 4.548613 4.178112 32 H 2.719763 3.941431 3.913566 4.613865 4.654960 33 H 4.690602 5.760244 5.581482 6.658012 6.174558 34 H 5.441656 6.208092 6.076385 7.267647 6.189861 35 H 4.720653 5.086263 5.145793 6.147200 4.658908 36 H 2.786612 2.885668 3.276278 3.856439 2.313604 37 H 1.099742 2.127403 2.451007 2.470102 3.067495 6 7 8 9 10 6 C 0.000000 7 C 1.535858 0.000000 8 H 2.161518 1.093017 0.000000 9 H 2.190442 1.096498 1.775369 0.000000 10 H 2.192039 1.095052 1.765221 1.773182 0.000000 11 C 1.539464 2.530443 2.756020 2.800512 3.495577 12 C 2.564510 3.159269 2.809731 3.593508 4.125136 13 N 3.824007 4.356533 3.951855 4.572355 5.384570 14 C 5.004611 5.371617 4.731156 5.669256 6.333822 15 H 4.892911 5.134321 4.357264 5.590030 5.986952 16 H 5.674853 6.243316 5.670601 6.585651 7.192154 17 H 5.673464 5.830757 5.138850 5.967949 6.819995 18 C 4.462496 5.098811 4.914440 5.065736 6.174230 19 H 3.964196 4.711441 4.761294 4.579692 5.766728 20 H 5.162741 5.543309 5.286525 5.346087 6.637710 21 H 5.210230 6.020327 5.846367 6.066337 7.069045 22 O 2.807898 3.164553 2.548861 3.869485 3.929528 23 H 2.174193 3.474824 3.800222 3.743397 4.331163 24 H 2.169186 2.704854 3.002575 2.522949 3.736602 25 H 1.096779 2.136049 2.437304 3.065539 2.504436 26 C 2.596961 3.214557 4.214573 2.975808 3.558462 27 C 3.361370 3.339334 4.369825 2.772716 3.483860 28 C 4.619398 4.534198 5.484424 3.759996 4.743729 29 C 5.200703 5.419092 6.324461 4.679366 5.799428 30 C 4.749400 5.349626 6.227330 4.805332 5.850864 31 C 3.534102 4.377730 5.267539 4.073508 4.879649 32 H 3.651297 4.790894 5.586181 4.677642 5.352605 33 H 5.578347 6.295711 7.118326 5.773280 6.858972 34 H 6.253748 6.398336 7.266770 5.582739 6.778166 35 H 5.381099 5.025433 5.928158 4.164879 5.110534 36 H 3.357466 2.945896 3.974726 2.445624 2.800051 37 H 2.134151 3.501013 4.285661 3.887495 3.826035 11 12 13 14 15 11 C 0.000000 12 C 1.533545 0.000000 13 N 2.488796 1.378802 0.000000 14 C 3.837990 2.444068 1.456043 0.000000 15 H 4.007127 2.478925 2.076098 1.088791 0.000000 16 H 4.450776 3.147349 2.111823 1.098889 1.785258 17 H 4.480405 3.194575 2.105187 1.097876 1.788814 18 C 2.936894 2.519881 1.452951 2.455461 3.370571 19 H 2.453708 2.658455 2.110506 3.396259 4.180146 20 H 3.692833 3.244621 2.107468 2.741474 3.708904 21 H 3.690612 3.224647 2.105863 2.720821 3.708470 22 O 2.414100 1.229676 2.274724 2.734438 2.242623 23 H 1.099906 2.142282 2.794736 4.157029 4.458626 24 H 1.096501 2.173421 2.721218 4.122272 4.455579 25 H 2.134224 2.656043 4.006823 4.991648 4.702775 26 C 3.085945 4.597436 5.474573 6.880442 7.064262 27 C 3.995657 5.400693 6.272589 7.632279 7.773914 28 C 4.974597 6.367689 7.042338 8.419506 8.685554 29 C 5.223116 6.646219 7.121934 8.540518 8.961348 30 C 4.571554 6.022177 6.439925 7.887658 8.366572 31 C 3.479125 4.987252 5.587443 7.040931 7.414916 32 H 3.387109 4.806534 5.329891 6.757141 7.170593 33 H 5.196879 6.574477 6.819641 8.244431 8.827835 34 H 6.194690 7.569671 7.936000 9.331030 9.812000 35 H 5.820804 7.132357 7.810522 9.135091 9.361732 36 H 4.293499 5.554967 6.557457 7.826420 7.827230 37 H 2.684104 3.978880 4.992407 6.285628 6.354347 16 17 18 19 20 16 H 0.000000 17 H 1.779798 0.000000 18 C 2.750283 2.716463 0.000000 19 H 3.733286 3.718537 1.088339 0.000000 20 H 3.146321 2.541997 1.098867 1.772876 0.000000 21 H 2.556181 3.067729 1.099323 1.771674 1.775511 22 O 3.445645 3.537314 3.630592 3.881704 4.279626 23 H 4.521874 4.896981 2.928884 2.301793 3.861814 24 H 4.815422 4.526924 2.773848 2.105649 3.276345 25 H 5.572620 5.794845 4.873200 4.537399 5.671314 26 C 7.476195 7.398047 5.451355 4.526414 6.018757 27 C 8.355389 8.011939 6.268507 5.379178 6.648995 28 C 9.135885 8.675753 6.795680 5.848058 7.023059 29 C 9.140465 8.785323 6.606936 5.579015 6.824695 30 C 8.356417 8.240241 5.843268 4.764860 6.217012 31 C 7.495813 7.537637 5.221528 4.176963 5.791422 32 H 7.066436 7.351227 4.920699 3.899831 5.633312 33 H 8.603890 8.578481 6.029320 4.948365 6.382303 34 H 9.923169 9.492289 7.300263 6.284556 7.405778 35 H 9.917985 9.312902 7.604826 6.708319 7.731012 36 H 8.624985 8.202782 6.764541 5.981322 7.129028 37 H 6.678094 7.066143 5.225567 4.471007 6.092892 21 22 23 24 25 21 H 0.000000 22 O 4.238041 0.000000 23 H 3.403896 3.061486 0.000000 24 H 3.688065 3.179862 1.753376 0.000000 25 H 5.493852 2.493170 2.569198 3.041476 0.000000 26 C 6.152761 5.242638 3.149727 2.899675 3.492658 27 C 7.096747 5.967769 4.323852 3.584023 4.316492 28 C 7.613663 7.069630 5.232982 4.331508 5.629322 29 C 7.296598 7.521580 5.242276 4.512729 6.214045 30 C 6.388419 6.972890 4.330425 3.993659 5.682437 31 C 5.764497 5.850898 3.172446 3.164908 4.382595 32 H 5.281567 5.697333 2.752509 3.302403 4.317257 33 H 6.425460 7.607298 4.789219 4.623103 6.462357 34 H 7.965157 8.486784 6.204826 5.406491 7.281794 35 H 8.479783 7.765694 6.193111 5.137319 6.380368 36 H 7.653718 5.918563 4.803594 3.998988 4.208364 37 H 5.683016 4.429770 2.318320 3.227370 2.399654 26 27 28 29 30 26 C 0.000000 27 C 1.404828 0.000000 28 C 2.439448 1.395816 0.000000 29 C 2.828743 2.422461 1.396026 0.000000 30 C 2.442745 2.784316 2.408274 1.394969 0.000000 31 C 1.403123 2.401601 2.777157 2.417939 1.396169 32 H 2.153653 3.390112 3.865198 3.399356 2.150129 33 H 3.421442 3.871486 3.397239 2.156912 1.087246 34 H 3.915517 3.408193 2.159281 1.086777 2.158815 35 H 3.418394 2.151596 1.087169 2.156212 3.396017 36 H 2.161052 1.085487 2.143595 3.397753 3.869603 37 H 2.115182 3.412598 4.546908 4.765031 3.942666 31 32 33 34 35 31 C 0.000000 32 H 1.088142 0.000000 33 H 2.153818 2.469563 0.000000 34 H 3.405225 4.298341 2.490941 0.000000 35 H 3.864276 4.952305 4.299787 2.488755 0.000000 36 H 3.392294 4.296777 4.956778 4.293446 2.458839 37 H 2.551169 2.280606 4.603542 5.828170 5.510977 36 37 36 H 0.000000 37 H 3.803193 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122281 -1.270369 -0.878351 2 6 0 -1.845353 -2.628456 -0.956601 3 1 0 -2.732753 -2.556321 -1.594817 4 1 0 -1.181490 -3.391123 -1.380507 5 1 0 -2.174863 -2.986669 0.023308 6 6 0 0.247854 -1.383357 -0.133797 7 6 0 0.147139 -1.799692 1.341120 8 1 0 1.151194 -1.944883 1.747911 9 1 0 -0.361516 -1.035901 1.941289 10 1 0 -0.397213 -2.742316 1.460616 11 6 0 1.053108 -0.079273 -0.278299 12 6 0 2.552466 -0.264708 -0.015052 13 7 0 3.331394 0.871840 0.036198 14 6 0 4.760411 0.740243 0.282479 15 1 0 4.982689 -0.308644 0.471934 16 1 0 5.338034 1.084199 -0.586775 17 1 0 5.053585 1.344869 1.150700 18 6 0 2.867571 2.228680 -0.198149 19 1 0 1.798225 2.255457 -0.398811 20 1 0 3.070613 2.862838 0.675994 21 1 0 3.389046 2.669009 -1.059940 22 8 0 3.042866 -1.382352 0.134893 23 1 0 0.938466 0.318516 -1.297325 24 1 0 0.639951 0.684481 0.391250 25 1 0 0.811939 -2.166006 -0.655517 26 6 0 -2.030725 -0.158277 -0.360656 27 6 0 -2.783463 -0.286545 0.818528 28 6 0 -3.600990 0.750877 1.269870 29 6 0 -3.690697 1.943482 0.549778 30 6 0 -2.958053 2.085644 -0.628764 31 6 0 -2.141776 1.044442 -1.074722 32 1 0 -1.584793 1.162873 -2.001974 33 1 0 -3.025996 3.003936 -1.206889 34 1 0 -4.330916 2.749013 0.899527 35 1 0 -4.173550 0.623939 2.185293 36 1 0 -2.738228 -1.207686 1.391008 37 1 0 -0.866377 -0.999798 -1.913115 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8256469 0.2880514 0.2403854 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1102.5606423482 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.66D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000573 -0.000668 -0.001302 Ang= 0.18 deg. 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) = -676.130645658 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009055 -0.000194627 0.000202699 2 6 0.000079610 -0.000020347 -0.000287130 3 1 0.000022567 -0.000014138 -0.000018446 4 1 -0.000006361 0.000009953 -0.000071103 5 1 -0.000094104 -0.000258644 0.000070343 6 6 0.000227598 0.000132207 -0.000009020 7 6 0.000050823 -0.000096473 -0.000248317 8 1 -0.000034139 0.000127304 0.000053963 9 1 -0.000174427 0.000073738 0.000020575 10 1 0.000011203 -0.000002667 0.000245555 11 6 -0.000019880 0.000329379 0.000065326 12 6 -0.001105558 -0.000250407 -0.000335729 13 7 0.000280762 -0.000105836 0.000705413 14 6 0.000558413 0.000141885 0.000116821 15 1 0.000008397 -0.000008019 0.000054395 16 1 -0.000030342 -0.000046792 -0.000027027 17 1 -0.000113448 -0.000056969 -0.000016847 18 6 -0.000246621 0.000337706 0.000337986 19 1 -0.000104406 -0.000007927 -0.000210098 20 1 -0.000021356 -0.000058347 -0.000018961 21 1 0.000009636 -0.000020507 -0.000084858 22 8 0.000661764 -0.000197215 -0.000520958 23 1 -0.000003135 -0.000131419 -0.000024441 24 1 0.000019837 -0.000041460 -0.000053172 25 1 -0.000086177 0.000007530 0.000007985 26 6 0.000094321 0.000129863 0.000179102 27 6 0.000228216 0.000089700 -0.000248282 28 6 0.000021931 0.000146428 -0.000035865 29 6 -0.000049288 0.000045799 0.000124926 30 6 -0.000127368 0.000132077 0.000030236 31 6 0.000098771 -0.000246446 -0.000100188 32 1 -0.000013826 -0.000008367 -0.000011446 33 1 -0.000003264 0.000015832 0.000014425 34 1 -0.000025413 -0.000021089 -0.000015831 35 1 -0.000052485 0.000018948 0.000005573 36 1 0.000013490 0.000123500 0.000159992 37 1 -0.000066687 -0.000074153 -0.000057598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105558 RMS 0.000201681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000885978 RMS 0.000161636 Search for a local minimum. Step number 15 out of a maximum of 201 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 8 11 10 12 13 14 15 DE= -7.99D-06 DEPred=-3.80D-05 R= 2.10D-01 Trust test= 2.10D-01 RLast= 1.14D-01 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 -1 1 0 -1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00190 0.00211 0.00232 0.00233 0.00239 Eigenvalues --- 0.00248 0.00319 0.00620 0.00672 0.01252 Eigenvalues --- 0.01598 0.01752 0.01765 0.01765 0.01765 Eigenvalues --- 0.01767 0.01774 0.01783 0.01846 0.03179 Eigenvalues --- 0.03658 0.04220 0.04399 0.04791 0.05058 Eigenvalues --- 0.05176 0.05282 0.05353 0.05457 0.05496 Eigenvalues --- 0.05588 0.05666 0.06893 0.07057 0.07078 Eigenvalues --- 0.07279 0.09421 0.12240 0.14394 0.15085 Eigenvalues --- 0.15892 0.15981 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16010 0.16014 Eigenvalues --- 0.16054 0.16068 0.16123 0.16259 0.16436 Eigenvalues --- 0.16499 0.18486 0.18801 0.19884 0.21986 Eigenvalues --- 0.22016 0.22886 0.23766 0.24224 0.24973 Eigenvalues --- 0.25332 0.26639 0.27859 0.28119 0.28451 Eigenvalues --- 0.28577 0.29176 0.30019 0.30757 0.31370 Eigenvalues --- 0.32228 0.34588 0.34702 0.34745 0.34796 Eigenvalues --- 0.34800 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34815 0.34828 0.34861 0.34930 0.35056 Eigenvalues --- 0.35504 0.35716 0.38242 0.39552 0.40732 Eigenvalues --- 0.41799 0.41881 0.42295 0.48327 0.80547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.13885307D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61773 0.43806 -0.05578 Iteration 1 RMS(Cart)= 0.02384489 RMS(Int)= 0.00011981 Iteration 2 RMS(Cart)= 0.00023293 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91126 -0.00034 -0.00055 0.00012 -0.00043 2.91083 R2 2.95451 0.00005 0.00078 -0.00055 0.00022 2.95473 R3 2.88456 -0.00029 -0.00013 -0.00067 -0.00080 2.88376 R4 2.07821 -0.00006 -0.00003 0.00018 0.00015 2.07836 R5 2.07009 0.00000 0.00010 0.00001 0.00010 2.07019 R6 2.07188 0.00000 0.00006 -0.00004 0.00002 2.07190 R7 2.06760 0.00028 0.00013 0.00044 0.00058 2.06818 R8 2.90235 0.00005 -0.00085 0.00074 -0.00011 2.90224 R9 2.90917 0.00008 -0.00041 0.00015 -0.00027 2.90890 R10 2.07261 0.00004 0.00007 0.00012 0.00019 2.07280 R11 2.06550 0.00003 0.00020 -0.00010 0.00010 2.06560 R12 2.07208 -0.00013 -0.00004 0.00003 -0.00001 2.07207 R13 2.06935 0.00024 0.00026 0.00008 0.00035 2.06970 R14 2.89798 -0.00002 -0.00079 0.00116 0.00037 2.89835 R15 2.07852 -0.00007 0.00035 -0.00057 -0.00021 2.07831 R16 2.07209 0.00006 -0.00025 0.00035 0.00010 2.07219 R17 2.60556 -0.00089 -0.00090 -0.00124 -0.00214 2.60342 R18 2.32375 -0.00086 -0.00030 -0.00056 -0.00086 2.32289 R19 2.75152 -0.00043 -0.00045 -0.00047 -0.00093 2.75059 R20 2.74568 -0.00031 -0.00079 -0.00012 -0.00091 2.74477 R21 2.05752 0.00002 0.00000 0.00004 0.00004 2.05756 R22 2.07660 -0.00001 0.00012 -0.00005 0.00006 2.07666 R23 2.07468 0.00010 0.00011 0.00013 0.00024 2.07492 R24 2.05666 -0.00017 -0.00014 -0.00009 -0.00023 2.05643 R25 2.07656 0.00006 0.00012 0.00004 0.00016 2.07672 R26 2.07742 0.00005 0.00012 0.00005 0.00017 2.07759 R27 2.65474 -0.00035 -0.00031 -0.00041 -0.00072 2.65402 R28 2.65152 -0.00002 -0.00010 0.00011 0.00001 2.65153 R29 2.63771 -0.00021 -0.00008 -0.00038 -0.00046 2.63725 R30 2.05127 0.00011 0.00002 0.00028 0.00030 2.05157 R31 2.63811 -0.00012 -0.00019 -0.00017 -0.00037 2.63774 R32 2.05445 -0.00001 -0.00004 0.00002 -0.00002 2.05443 R33 2.63611 -0.00001 -0.00012 -0.00005 -0.00017 2.63594 R34 2.05371 0.00000 -0.00001 -0.00002 -0.00003 2.05368 R35 2.63838 -0.00023 -0.00027 -0.00008 -0.00034 2.63803 R36 2.05460 -0.00001 -0.00003 0.00001 -0.00002 2.05458 R37 2.05629 0.00000 0.00007 -0.00038 -0.00031 2.05598 A1 1.95174 -0.00018 0.00017 -0.00167 -0.00150 1.95025 A2 1.96075 -0.00039 0.00059 -0.00301 -0.00242 1.95834 A3 1.85283 0.00027 0.00011 0.00071 0.00082 1.85365 A4 1.99620 0.00061 0.00114 0.00308 0.00422 2.00042 A5 1.83583 -0.00021 -0.00111 0.00022 -0.00089 1.83494 A6 1.85287 -0.00009 -0.00121 0.00092 -0.00029 1.85259 A7 1.93024 0.00002 0.00025 -0.00021 0.00004 1.93028 A8 1.92694 -0.00007 0.00033 -0.00069 -0.00035 1.92659 A9 1.96544 -0.00014 0.00053 -0.00091 -0.00037 1.96506 A10 1.88709 0.00004 -0.00040 0.00075 0.00035 1.88744 A11 1.87484 0.00005 -0.00029 0.00040 0.00011 1.87495 A12 1.87642 0.00009 -0.00049 0.00077 0.00028 1.87670 A13 2.00364 0.00023 0.00043 0.00025 0.00067 2.00431 A14 1.93101 -0.00001 0.00019 0.00273 0.00292 1.93393 A15 1.85017 -0.00009 -0.00082 -0.00024 -0.00106 1.84911 A16 1.93272 -0.00009 0.00042 -0.00074 -0.00033 1.93239 A17 1.87245 -0.00010 -0.00030 -0.00080 -0.00110 1.87134 A18 1.86587 0.00005 -0.00003 -0.00145 -0.00148 1.86439 A19 1.91047 -0.00014 -0.00030 -0.00036 -0.00065 1.90981 A20 1.94682 0.00017 0.00011 0.00079 0.00089 1.94772 A21 1.95060 0.00002 -0.00016 0.00032 0.00017 1.95076 A22 1.89121 -0.00001 0.00014 -0.00037 -0.00023 1.89098 A23 1.87726 0.00000 0.00021 -0.00049 -0.00028 1.87698 A24 1.88524 -0.00004 0.00001 0.00004 0.00005 1.88529 A25 1.97455 -0.00014 -0.00041 -0.00033 -0.00073 1.97381 A26 1.91644 0.00002 -0.00058 0.00097 0.00040 1.91684 A27 1.91307 0.00010 -0.00028 0.00120 0.00091 1.91398 A28 1.88039 0.00007 -0.00092 0.00191 0.00100 1.88139 A29 1.92602 0.00002 0.00183 -0.00266 -0.00084 1.92519 A30 1.84891 -0.00006 0.00038 -0.00112 -0.00074 1.84817 A31 2.04771 0.00032 0.00053 -0.00017 0.00035 2.04807 A32 2.11852 -0.00020 -0.00113 0.00079 -0.00035 2.11817 A33 2.11691 -0.00012 0.00061 -0.00065 -0.00005 2.11687 A34 2.07857 -0.00034 -0.00042 -0.00029 -0.00070 2.07787 A35 2.19375 0.00063 0.00119 0.00059 0.00178 2.19553 A36 2.00974 -0.00030 -0.00113 -0.00036 -0.00148 2.00826 A37 1.89321 -0.00008 0.00017 -0.00026 -0.00009 1.89313 A38 1.93243 0.00004 0.00055 -0.00056 -0.00001 1.93242 A39 1.92417 0.00009 -0.00003 0.00069 0.00066 1.92484 A40 1.90908 0.00003 -0.00022 0.00031 0.00009 1.90916 A41 1.91603 -0.00003 -0.00008 -0.00022 -0.00030 1.91573 A42 1.88895 -0.00005 -0.00039 0.00004 -0.00035 1.88860 A43 1.94590 0.00022 0.00080 0.00048 0.00128 1.94718 A44 1.93012 -0.00005 0.00016 -0.00046 -0.00030 1.92982 A45 1.92736 0.00005 -0.00026 0.00066 0.00039 1.92776 A46 1.89022 -0.00009 -0.00001 -0.00062 -0.00063 1.88959 A47 1.88777 -0.00010 -0.00036 0.00012 -0.00024 1.88753 A48 1.88053 -0.00005 -0.00038 -0.00021 -0.00059 1.87995 A49 2.13773 -0.00023 0.00021 -0.00208 -0.00187 2.13586 A50 2.09324 0.00020 -0.00014 0.00229 0.00215 2.09539 A51 2.05220 0.00003 -0.00007 -0.00023 -0.00030 2.05191 A52 2.11459 0.00005 -0.00001 0.00043 0.00041 2.11500 A53 2.09190 -0.00012 0.00007 -0.00080 -0.00073 2.09117 A54 2.07668 0.00007 -0.00006 0.00036 0.00030 2.07699 A55 2.10108 -0.00002 0.00007 -0.00012 -0.00006 2.10103 A56 2.08742 -0.00004 -0.00003 -0.00019 -0.00022 2.08720 A57 2.09467 0.00006 -0.00004 0.00031 0.00028 2.09494 A58 2.08185 -0.00001 -0.00005 -0.00011 -0.00016 2.08169 A59 2.10025 0.00000 0.00006 -0.00004 0.00002 2.10027 A60 2.10105 0.00001 0.00000 0.00014 0.00014 2.10119 A61 2.09546 -0.00004 -0.00005 0.00013 0.00009 2.09554 A62 2.09727 0.00004 -0.00009 0.00026 0.00017 2.09744 A63 2.09043 0.00000 0.00013 -0.00039 -0.00026 2.09017 A64 2.12112 -0.00002 0.00012 -0.00011 0.00001 2.12113 A65 2.07881 0.00000 -0.00032 0.00078 0.00046 2.07927 A66 2.08321 0.00002 0.00020 -0.00068 -0.00047 2.08274 D1 -3.00885 0.00016 -0.00219 0.00507 0.00287 -3.00598 D2 -0.92100 0.00019 -0.00232 0.00542 0.00310 -0.91790 D3 1.17652 0.00017 -0.00235 0.00531 0.00296 1.17948 D4 1.00218 -0.00018 -0.00445 0.00487 0.00042 1.00260 D5 3.09003 -0.00015 -0.00457 0.00523 0.00065 3.09069 D6 -1.09563 -0.00017 -0.00460 0.00512 0.00051 -1.09512 D7 -1.01579 -0.00003 -0.00337 0.00491 0.00154 -1.01425 D8 1.07206 0.00000 -0.00350 0.00526 0.00177 1.07383 D9 -3.11360 -0.00002 -0.00353 0.00515 0.00162 -3.11198 D10 -1.10708 0.00016 0.00609 -0.01046 -0.00437 -1.11145 D11 2.97322 0.00010 0.00501 -0.01197 -0.00696 2.96627 D12 0.95645 0.00010 0.00540 -0.01148 -0.00607 0.95038 D13 1.14660 -0.00002 0.00809 -0.01349 -0.00540 1.14120 D14 -1.05628 -0.00007 0.00701 -0.01500 -0.00799 -1.06427 D15 -3.07305 -0.00008 0.00740 -0.01451 -0.00711 -3.08016 D16 -3.11062 0.00005 0.00651 -0.01062 -0.00411 -3.11472 D17 0.96969 0.00000 0.00543 -0.01212 -0.00669 0.96300 D18 -1.04709 -0.00001 0.00582 -0.01164 -0.00581 -1.05290 D19 0.88600 -0.00020 -0.00882 -0.00831 -0.01713 0.86887 D20 -2.24910 -0.00015 -0.01072 -0.00483 -0.01555 -2.26465 D21 -1.36316 -0.00013 -0.01062 -0.00596 -0.01657 -1.37974 D22 1.78492 -0.00008 -0.01252 -0.00247 -0.01499 1.76992 D23 2.90395 -0.00013 -0.00910 -0.00847 -0.01757 2.88638 D24 -0.23116 -0.00008 -0.01101 -0.00499 -0.01599 -0.24715 D25 3.04729 -0.00012 -0.00473 -0.00341 -0.00813 3.03915 D26 -1.14307 -0.00012 -0.00467 -0.00361 -0.00828 -1.15135 D27 0.96947 -0.00004 -0.00469 -0.00277 -0.00746 0.96201 D28 -1.03390 -0.00002 -0.00376 -0.00011 -0.00388 -1.03777 D29 1.05893 -0.00002 -0.00371 -0.00031 -0.00402 1.05491 D30 -3.11171 0.00006 -0.00373 0.00052 -0.00321 -3.11492 D31 0.99635 -0.00008 -0.00375 -0.00270 -0.00645 0.98990 D32 3.08918 -0.00008 -0.00370 -0.00290 -0.00660 3.08259 D33 -1.08146 0.00000 -0.00372 -0.00207 -0.00578 -1.08725 D34 -2.79303 0.00010 -0.00168 0.00567 0.00399 -2.78903 D35 -0.69171 0.00011 -0.00352 0.00858 0.00506 -0.68665 D36 1.33254 0.00010 -0.00355 0.00847 0.00492 1.33746 D37 1.24824 -0.00012 -0.00272 0.00378 0.00106 1.24930 D38 -2.93362 -0.00012 -0.00456 0.00669 0.00213 -2.93150 D39 -0.90938 -0.00012 -0.00459 0.00658 0.00199 -0.90739 D40 -0.78607 0.00002 -0.00257 0.00596 0.00340 -0.78268 D41 1.31524 0.00003 -0.00441 0.00887 0.00446 1.31971 D42 -2.94370 0.00003 -0.00444 0.00876 0.00432 -2.93937 D43 -3.01017 -0.00017 -0.00011 -0.01560 -0.01571 -3.02588 D44 0.14030 0.00002 -0.00012 -0.01096 -0.01108 0.12922 D45 1.15129 -0.00015 0.00151 -0.01795 -0.01644 1.13485 D46 -1.98143 0.00004 0.00150 -0.01331 -0.01181 -1.99324 D47 -0.85968 -0.00012 0.00060 -0.01628 -0.01568 -0.87536 D48 2.29078 0.00007 0.00059 -0.01164 -0.01105 2.27974 D49 -3.14044 0.00017 0.00647 0.00603 0.01250 -3.12795 D50 -0.05238 0.00008 -0.00092 0.00456 0.00364 -0.04874 D51 -0.00772 -0.00002 0.00647 0.00140 0.00787 0.00015 D52 3.08035 -0.00011 -0.00093 -0.00007 -0.00099 3.07936 D53 -0.07681 -0.00001 -0.00396 0.00653 0.00256 -0.07424 D54 2.01812 -0.00001 -0.00379 0.00640 0.00261 2.02073 D55 -2.17528 0.00002 -0.00395 0.00654 0.00259 -2.17269 D56 3.11281 0.00004 0.00258 0.00781 0.01040 3.12321 D57 -1.07545 0.00005 0.00275 0.00769 0.01044 -1.06501 D58 1.01433 0.00007 0.00260 0.00783 0.01043 1.02476 D59 0.02766 0.00005 -0.00156 0.00673 0.00517 0.03284 D60 2.13180 0.00005 -0.00092 0.00595 0.00503 2.13683 D61 -2.07151 -0.00001 -0.00146 0.00582 0.00436 -2.06715 D62 3.11758 -0.00004 -0.00868 0.00532 -0.00336 3.11422 D63 -1.06147 -0.00004 -0.00804 0.00454 -0.00350 -1.06497 D64 1.01841 -0.00010 -0.00858 0.00441 -0.00417 1.01424 D65 3.13646 0.00003 -0.00105 0.00195 0.00090 3.13736 D66 -0.01147 -0.00003 -0.00092 -0.00016 -0.00108 -0.01255 D67 -0.01148 -0.00002 0.00081 -0.00145 -0.00063 -0.01211 D68 3.12378 -0.00008 0.00095 -0.00356 -0.00262 3.12117 D69 -3.13661 -0.00003 0.00123 -0.00212 -0.00089 -3.13750 D70 0.01466 -0.00003 0.00082 -0.00129 -0.00047 0.01419 D71 0.01115 0.00002 -0.00058 0.00121 0.00062 0.01177 D72 -3.12076 0.00002 -0.00099 0.00204 0.00104 -3.11972 D73 0.00409 0.00001 -0.00035 0.00056 0.00022 0.00430 D74 3.14036 0.00001 -0.00019 0.00011 -0.00009 3.14027 D75 -3.13123 0.00007 -0.00048 0.00267 0.00219 -3.12904 D76 0.00504 0.00007 -0.00033 0.00221 0.00188 0.00693 D77 0.00404 0.00001 -0.00037 0.00060 0.00024 0.00428 D78 3.13677 0.00001 0.00021 0.00016 0.00037 3.13714 D79 -3.13221 0.00001 -0.00052 0.00107 0.00054 -3.13167 D80 0.00052 0.00001 0.00005 0.00062 0.00068 0.00120 D81 -0.00439 0.00000 0.00059 -0.00084 -0.00025 -0.00464 D82 3.12938 -0.00002 0.00061 -0.00108 -0.00047 3.12890 D83 -3.13712 -0.00001 0.00001 -0.00040 -0.00038 -3.13750 D84 -0.00335 -0.00002 0.00003 -0.00064 -0.00061 -0.00396 D85 -0.00338 -0.00001 -0.00011 -0.00008 -0.00019 -0.00357 D86 3.12851 0.00000 0.00030 -0.00091 -0.00061 3.12790 D87 -3.13718 0.00000 -0.00012 0.00015 0.00003 -3.13715 D88 -0.00529 0.00001 0.00028 -0.00067 -0.00039 -0.00568 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.102994 0.001800 NO RMS Displacement 0.023858 0.001200 NO Predicted change in Energy=-2.135626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042290 -0.106819 -0.125376 2 6 0 0.101383 0.194450 1.378369 3 1 0 1.147651 0.396297 1.632731 4 1 0 -0.492036 1.075527 1.649753 5 1 0 -0.234581 -0.635729 2.007429 6 6 0 -1.542274 -0.206536 -0.555343 7 6 0 -2.324111 -1.358361 0.093284 8 1 0 -3.378635 -1.283739 -0.184588 9 1 0 -1.949227 -2.335353 -0.234201 10 1 0 -2.267465 -1.322827 1.186477 11 6 0 -1.669347 -0.257586 -2.088562 12 6 0 -3.064667 0.134964 -2.589907 13 7 0 -3.318823 -0.014560 -3.935647 14 6 0 -4.625336 0.362923 -4.454455 15 1 0 -5.256717 0.657544 -3.617755 16 1 0 -4.536572 1.202573 -5.157831 17 1 0 -5.082890 -0.482381 -4.985222 18 6 0 -2.364160 -0.458340 -4.936318 19 1 0 -1.400971 -0.699559 -4.491013 20 1 0 -2.736863 -1.352051 -5.456003 21 1 0 -2.205943 0.325640 -5.690673 22 8 0 -3.917917 0.579077 -1.824586 23 1 0 -0.942273 0.429058 -2.546194 24 1 0 -1.403790 -1.259060 -2.447675 25 1 0 -2.012197 0.729268 -0.228860 26 6 0 0.824011 -1.284437 -0.562953 27 6 0 0.823430 -2.512558 0.118363 28 6 0 1.622246 -3.575026 -0.306700 29 6 0 2.447848 -3.434767 -1.423415 30 6 0 2.469704 -2.219114 -2.107086 31 6 0 1.667912 -1.160353 -1.677045 32 1 0 1.703903 -0.213324 -2.211405 33 1 0 3.116138 -2.089917 -2.971673 34 1 0 3.072708 -4.261241 -1.751351 35 1 0 1.602498 -4.514024 0.240850 36 1 0 0.198608 -2.642306 0.996650 37 1 0 0.349923 0.774383 -0.653823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540343 0.000000 3 H 2.181749 1.095500 0.000000 4 H 2.179747 1.096400 1.774885 0.000000 5 H 2.205806 1.094434 1.765231 1.767092 0.000000 6 C 1.563575 2.569366 3.519485 2.758466 2.908963 7 C 2.611681 3.153679 4.183522 3.420951 2.924429 8 H 3.538338 4.091259 5.158724 4.154924 3.887149 9 H 2.935066 3.633908 4.531887 4.160143 3.294486 10 H 2.855002 2.819644 3.849357 3.019748 2.297539 11 C 2.554239 3.919111 4.712861 4.139836 4.356453 12 C 3.907317 5.076871 5.970142 5.047554 5.453333 13 N 5.026165 6.322995 7.150177 6.354188 6.724474 14 C 6.321858 7.509467 8.389418 7.406303 7.876038 15 H 6.322278 7.340637 8.285638 7.115022 7.650954 16 H 6.873040 8.077676 8.892256 7.919445 8.557303 17 H 7.011903 8.235902 9.131759 8.217415 8.510392 18 C 5.353486 6.810310 7.497709 7.016689 7.265136 19 H 4.610438 6.124212 6.722843 6.456477 6.602597 20 H 6.101385 7.560155 8.270207 7.837356 7.904261 21 H 5.986730 7.437225 8.055050 7.575068 8.004453 22 O 4.286986 5.153798 6.135669 4.904503 5.452252 23 H 2.637706 4.067734 4.672502 4.269263 4.729702 24 H 2.928210 4.360832 5.089183 4.803177 4.647961 25 H 2.142494 2.708585 3.682531 2.441305 3.166089 26 C 1.526019 2.545197 2.783997 3.492489 2.854523 27 C 2.568358 3.071947 3.295432 4.117033 2.865388 28 C 3.851236 4.400163 4.445002 5.470424 4.176418 29 C 4.354415 5.150447 5.070265 6.199196 5.176942 30 C 3.833937 4.856195 4.751256 5.808648 5.171991 31 C 2.538189 3.691214 3.694381 4.553254 4.179720 32 H 2.722508 3.952319 3.931722 4.625130 4.662049 33 H 4.691455 5.764542 5.590772 6.663072 6.175227 34 H 5.441161 6.202992 6.070463 7.263333 6.181499 35 H 4.718358 5.071195 5.124009 6.133120 4.640779 36 H 2.783104 2.863974 3.246288 3.837423 2.288160 37 H 1.099820 2.127886 2.451051 2.471041 3.067951 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 H 2.161028 1.093069 0.000000 9 H 2.191027 1.096494 1.775263 0.000000 10 H 2.192246 1.095236 1.765232 1.773361 0.000000 11 C 1.539322 2.529995 2.756768 2.798947 3.495478 12 C 2.563933 3.158790 2.810133 3.591103 4.125743 13 N 3.823537 4.362056 3.960408 4.578490 5.390090 14 C 5.003262 5.379626 4.743155 5.679154 6.342036 15 H 4.891021 5.141581 4.368342 5.598693 5.994843 16 H 5.668713 6.247205 5.679411 6.591920 7.195605 17 H 5.677665 5.845461 5.156815 5.985445 6.835410 18 C 4.464510 5.109652 4.928426 5.079887 6.184279 19 H 3.968947 4.722498 4.774696 4.593132 5.776952 20 H 5.172593 5.564619 5.310777 5.371636 6.659109 21 H 5.205313 6.025278 5.855107 6.076172 7.072229 22 O 2.805681 3.157864 2.539784 3.859918 3.925268 23 H 2.174275 3.474362 3.800883 3.741822 4.331059 24 H 2.169771 2.704316 3.003695 2.520987 3.735915 25 H 1.096881 2.135242 2.433374 3.065272 2.505880 26 C 2.600237 3.216643 4.219644 2.983849 3.552352 27 C 3.371672 3.352584 4.388521 2.800594 3.479937 28 C 4.628470 4.543933 5.502155 3.781199 4.736225 29 C 5.205391 5.420649 6.333207 4.685852 5.788437 30 C 4.749141 5.344454 6.226876 4.800850 5.838806 31 C 3.531753 4.371444 5.264056 4.067692 4.869636 32 H 3.644209 4.779917 5.575479 4.664515 5.343067 33 H 5.575534 6.286927 7.113356 5.762978 6.845570 34 H 6.258524 6.399614 7.275994 5.588437 6.766282 35 H 5.392398 5.039667 5.952094 4.193689 5.104367 36 H 3.372288 2.971313 4.004709 2.494476 2.803316 37 H 2.133614 3.501032 4.284645 3.890068 3.825665 11 12 13 14 15 11 C 0.000000 12 C 1.533740 0.000000 13 N 2.488284 1.377668 0.000000 14 C 3.836711 2.442170 1.455551 0.000000 15 H 4.005636 2.476822 2.075623 1.088811 0.000000 16 H 4.446736 3.146511 2.111412 1.098922 1.785356 17 H 4.482572 3.192472 2.105326 1.098002 1.788745 18 C 2.938160 2.519597 1.452469 2.453483 3.369078 19 H 2.457466 2.660549 2.110880 3.395104 4.179843 20 H 3.698257 3.245485 2.106903 2.740540 3.710429 21 H 3.688264 3.223122 2.105791 2.717184 3.703292 22 O 2.413660 1.229223 2.273301 2.731918 2.239196 23 H 1.099792 2.143119 2.788434 4.148588 4.451390 24 H 1.096556 2.173027 2.725838 4.127512 4.459541 25 H 2.133054 2.652439 4.000103 4.981803 4.692192 26 C 3.098183 4.609236 5.490968 6.895866 7.076606 27 C 4.021113 5.427835 6.311359 7.672555 7.808733 28 C 5.001502 6.398766 7.089453 8.470159 8.729139 29 C 5.242918 6.670195 7.159862 8.581350 8.995691 30 C 4.580358 6.033577 6.458385 7.906747 8.381817 31 C 3.481614 4.990838 5.593001 7.045520 7.417654 32 H 3.375776 4.796231 5.314160 6.739629 7.154472 33 H 5.199826 6.580136 6.829720 8.255028 8.835760 34 H 6.215308 7.595865 7.978541 9.378142 9.851763 35 H 5.852212 7.169985 7.868145 9.198718 9.417153 36 H 4.323734 5.587985 6.603403 7.875048 7.870344 37 H 2.683446 3.977021 4.985227 6.274336 6.342945 16 17 18 19 20 16 H 0.000000 17 H 1.779698 0.000000 18 C 2.743552 2.719276 0.000000 19 H 3.727566 3.721282 1.088217 0.000000 20 H 3.139102 2.545939 1.098953 1.772445 0.000000 21 H 2.546520 3.070405 1.099413 1.771495 1.775273 22 O 3.447028 3.531780 3.629501 3.883267 4.279174 23 H 4.509763 4.891246 2.919235 2.294885 3.854852 24 H 4.818600 4.536315 2.785105 2.118556 3.291773 25 H 5.557990 5.789666 4.867696 4.536639 5.672747 26 C 7.485585 7.422347 5.474778 4.552173 6.051969 27 C 8.388685 8.065532 6.319046 5.429666 6.715357 28 C 9.180957 8.741388 6.858464 5.909030 7.103434 29 C 9.177849 8.838273 6.659957 5.630713 6.890624 30 C 8.372747 8.266897 5.871211 4.793149 6.251030 31 C 7.496327 7.548312 5.231949 4.189128 5.806834 32 H 7.044837 7.336690 4.902482 3.882432 5.616451 33 H 8.612999 8.594336 6.046118 4.964450 6.401091 34 H 9.967874 9.552565 7.359729 6.340752 7.479235 35 H 9.975641 9.394700 7.680235 6.779491 7.828299 36 H 8.665025 8.266940 6.821847 6.037166 7.205448 37 H 6.659374 7.060873 5.217817 4.467903 6.091871 21 22 23 24 25 21 H 0.000000 22 O 4.235766 0.000000 23 H 3.390472 3.065564 0.000000 24 H 3.697534 3.176134 1.752840 0.000000 25 H 5.480133 2.490114 2.570001 3.040847 0.000000 26 C 6.169804 5.248837 3.160549 2.918205 3.494381 27 C 7.139843 5.984449 4.344039 3.621645 4.320970 28 C 7.671857 7.089003 5.255928 4.370854 5.634020 29 C 7.349008 7.536235 5.261434 4.540696 6.217568 30 C 6.417128 6.979354 4.341338 4.005204 5.684023 31 C 5.772706 5.852254 3.177218 3.168433 4.383048 32 H 5.261434 5.690553 2.743536 3.287423 4.316059 33 H 6.446117 7.610340 4.795515 4.625435 6.463022 34 H 8.026325 8.503110 6.225010 5.434795 7.285562 35 H 8.550411 7.789781 6.219126 5.182733 6.385824 36 H 7.701354 5.939904 4.825622 4.042824 4.213911 37 H 5.666010 4.429818 2.317345 3.229288 2.400466 26 27 28 29 30 26 C 0.000000 27 C 1.404448 0.000000 28 C 2.439189 1.395573 0.000000 29 C 2.828632 2.422041 1.395831 0.000000 30 C 2.442595 2.783693 2.407919 1.394882 0.000000 31 C 1.403127 2.401062 2.776793 2.417765 1.395987 32 H 2.153807 3.389621 3.864662 3.398834 2.149541 33 H 3.421195 3.870847 3.396961 2.156927 1.087235 34 H 3.915392 3.407781 2.159108 1.086762 2.158807 35 H 3.417949 2.151235 1.087160 2.156198 3.395800 36 H 2.160393 1.085645 2.143696 3.397615 3.869127 37 H 2.114652 3.409466 4.544960 4.765554 3.945436 31 32 33 34 35 31 C 0.000000 32 H 1.087980 0.000000 33 H 2.153487 2.468606 0.000000 34 H 3.405067 4.297780 2.491128 0.000000 35 H 3.863898 4.951753 4.299733 2.488831 0.000000 36 H 3.391708 4.296217 4.956278 4.293357 2.458753 37 H 2.554854 2.287988 4.607449 5.828862 5.507869 36 37 36 H 0.000000 37 H 3.797462 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116430 -1.254120 -0.885387 2 6 0 -1.833718 -2.613941 -0.980459 3 1 0 -2.716490 -2.539782 -1.624923 4 1 0 -1.163416 -3.370422 -1.405341 5 1 0 -2.169448 -2.981216 -0.005688 6 6 0 0.250017 -1.371352 -0.134492 7 6 0 0.142957 -1.797257 1.337184 8 1 0 1.145347 -1.952320 1.744579 9 1 0 -0.361355 -1.034561 1.942381 10 1 0 -0.407884 -2.737266 1.448982 11 6 0 1.060209 -0.069222 -0.267004 12 6 0 2.558220 -0.263133 -0.001069 13 7 0 3.344783 0.867096 0.042167 14 6 0 4.774529 0.724777 0.274982 15 1 0 4.990897 -0.326124 0.460194 16 1 0 5.346638 1.066507 -0.598826 17 1 0 5.080694 1.325241 1.141765 18 6 0 2.892796 2.226356 -0.198220 19 1 0 1.822607 2.263648 -0.391925 20 1 0 3.108031 2.864158 0.670447 21 1 0 3.413053 2.656390 -1.066040 22 8 0 3.040911 -1.383078 0.152944 23 1 0 0.949042 0.337556 -1.282738 24 1 0 0.649286 0.691306 0.407662 25 1 0 0.815610 -2.151803 -0.658084 26 6 0 -2.035307 -0.152557 -0.364849 27 6 0 -2.810581 -0.306054 0.796126 28 6 0 -3.639015 0.720056 1.252653 29 6 0 -3.717578 1.926835 0.555617 30 6 0 -2.962789 2.094260 -0.605399 31 6 0 -2.135704 1.064112 -1.056515 32 1 0 -1.562028 1.202708 -1.970511 33 1 0 -3.021805 3.023776 -1.166287 34 1 0 -4.366067 2.723895 0.909466 35 1 0 -4.228976 0.572863 2.153873 36 1 0 -2.775547 -1.239677 1.349069 37 1 0 -0.854604 -0.972481 -1.915790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8317776 0.2860550 0.2391710 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1102.0279170766 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003233 0.001030 -0.000018 Ang= -0.39 deg. 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) = -676.130668126 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155835 0.000221743 0.000124832 2 6 -0.000015822 0.000103583 -0.000125305 3 1 -0.000027285 -0.000025693 -0.000001160 4 1 0.000034623 -0.000019886 -0.000000550 5 1 -0.000055656 0.000020020 0.000005915 6 6 0.000068631 0.000015688 0.000088208 7 6 0.000023704 -0.000152354 -0.000057480 8 1 0.000039875 0.000086647 0.000042314 9 1 0.000084147 0.000031265 0.000072507 10 1 0.000004284 -0.000027501 0.000129748 11 6 0.000133206 0.000022456 0.000012267 12 6 -0.000087900 0.000136524 -0.000040013 13 7 0.000123034 -0.000004626 -0.000068745 14 6 0.000018997 0.000010685 0.000011036 15 1 -0.000005810 -0.000047536 0.000008562 16 1 0.000039240 -0.000051211 -0.000003084 17 1 -0.000090557 -0.000004812 0.000010919 18 6 -0.000050942 0.000092580 0.000090601 19 1 -0.000029748 -0.000059508 -0.000007006 20 1 -0.000007776 -0.000016061 0.000017304 21 1 -0.000000684 0.000000280 -0.000020897 22 8 0.000055512 -0.000010690 0.000019718 23 1 -0.000050533 -0.000016927 -0.000052166 24 1 0.000067148 -0.000142282 -0.000089418 25 1 0.000012505 -0.000011972 0.000037606 26 6 -0.000127647 -0.000135199 -0.000049340 27 6 0.000027904 0.000013313 -0.000053515 28 6 0.000024166 -0.000035052 0.000059427 29 6 0.000007317 -0.000048612 0.000046806 30 6 -0.000071974 0.000124877 -0.000049927 31 6 -0.000049530 -0.000103941 -0.000083022 32 1 -0.000064585 0.000124610 -0.000043928 33 1 0.000010186 -0.000001694 0.000008801 34 1 0.000000973 -0.000015782 -0.000014565 35 1 -0.000031187 -0.000004608 -0.000010589 36 1 -0.000104999 -0.000032516 -0.000028261 37 1 -0.000058654 -0.000035810 0.000012400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221743 RMS 0.000066404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000522418 RMS 0.000089599 Search for a local minimum. Step number 16 out of a maximum of 201 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 8 11 10 12 13 14 15 16 DE= -2.25D-05 DEPred=-2.14D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 7.1352D-01 1.9877D-01 Trust test= 1.05D+00 RLast= 6.63D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 -1 1 0 -1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00175 0.00207 0.00232 0.00233 0.00239 Eigenvalues --- 0.00257 0.00389 0.00630 0.00673 0.01272 Eigenvalues --- 0.01579 0.01759 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01774 0.01809 0.01840 0.03338 Eigenvalues --- 0.03695 0.04309 0.04413 0.04824 0.05073 Eigenvalues --- 0.05168 0.05301 0.05386 0.05487 0.05584 Eigenvalues --- 0.05618 0.05687 0.06860 0.07054 0.07075 Eigenvalues --- 0.07274 0.09348 0.12704 0.14980 0.15640 Eigenvalues --- 0.15919 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16013 0.16022 Eigenvalues --- 0.16058 0.16098 0.16121 0.16261 0.16369 Eigenvalues --- 0.18221 0.18671 0.19231 0.19630 0.21989 Eigenvalues --- 0.22018 0.22834 0.23833 0.24206 0.24969 Eigenvalues --- 0.25826 0.26707 0.27738 0.28084 0.28559 Eigenvalues --- 0.28812 0.29191 0.30284 0.30860 0.31757 Eigenvalues --- 0.32387 0.34590 0.34683 0.34778 0.34793 Eigenvalues --- 0.34801 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34819 0.34851 0.34868 0.35027 0.35158 Eigenvalues --- 0.35442 0.35787 0.38282 0.39649 0.40685 Eigenvalues --- 0.41815 0.41968 0.42183 0.48215 0.80045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-3.41780079D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61125 0.24694 0.12387 0.01794 Iteration 1 RMS(Cart)= 0.01062141 RMS(Int)= 0.00001752 Iteration 2 RMS(Cart)= 0.00003023 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91083 -0.00009 -0.00022 -0.00017 -0.00040 2.91043 R2 2.95473 -0.00040 0.00019 -0.00079 -0.00060 2.95413 R3 2.88376 -0.00010 0.00024 -0.00024 0.00000 2.88376 R4 2.07836 -0.00006 -0.00010 -0.00009 -0.00019 2.07817 R5 2.07019 -0.00004 -0.00002 -0.00008 -0.00010 2.07009 R6 2.07190 -0.00003 0.00001 -0.00007 -0.00006 2.07183 R7 2.06818 0.00002 -0.00014 0.00018 0.00004 2.06822 R8 2.90224 0.00007 -0.00019 0.00040 0.00021 2.90245 R9 2.90890 0.00016 0.00006 0.00026 0.00032 2.90922 R10 2.07280 -0.00001 -0.00006 0.00004 -0.00002 2.07279 R11 2.06560 -0.00004 0.00000 -0.00007 -0.00006 2.06554 R12 2.07207 -0.00002 -0.00001 -0.00007 -0.00009 2.07199 R13 2.06970 0.00012 -0.00001 0.00024 0.00022 2.06992 R14 2.89835 0.00000 -0.00042 0.00038 -0.00003 2.89831 R15 2.07831 -0.00002 0.00020 -0.00026 -0.00006 2.07824 R16 2.07219 0.00018 -0.00013 0.00044 0.00031 2.07250 R17 2.60342 0.00000 0.00050 -0.00027 0.00022 2.60364 R18 2.32289 -0.00003 0.00022 -0.00023 -0.00001 2.32288 R19 2.75059 -0.00001 0.00020 -0.00016 0.00005 2.75064 R20 2.74477 -0.00009 0.00011 -0.00017 -0.00006 2.74470 R21 2.05756 -0.00001 -0.00001 0.00002 0.00001 2.05756 R22 2.07666 -0.00003 0.00001 -0.00008 -0.00007 2.07659 R23 2.07492 0.00004 -0.00005 0.00013 0.00008 2.07500 R24 2.05643 -0.00001 0.00003 -0.00011 -0.00008 2.05635 R25 2.07672 0.00000 -0.00002 0.00002 0.00001 2.07673 R26 2.07759 0.00002 -0.00003 0.00006 0.00003 2.07762 R27 2.65402 -0.00002 0.00013 -0.00015 -0.00002 2.65400 R28 2.65153 -0.00005 0.00001 0.00002 0.00003 2.65155 R29 2.63725 0.00000 0.00017 -0.00007 0.00010 2.63735 R30 2.05157 0.00004 -0.00007 0.00012 0.00005 2.05162 R31 2.63774 0.00005 0.00009 -0.00001 0.00008 2.63782 R32 2.05443 0.00000 0.00000 0.00001 0.00000 2.05444 R33 2.63594 0.00012 0.00009 0.00020 0.00029 2.63624 R34 2.05368 0.00001 0.00001 0.00002 0.00004 2.05372 R35 2.63803 -0.00008 0.00001 -0.00014 -0.00013 2.63790 R36 2.05458 0.00000 0.00000 0.00000 -0.00001 2.05457 R37 2.05598 0.00013 0.00018 0.00011 0.00029 2.05627 A1 1.95025 0.00006 0.00063 -0.00044 0.00019 1.95044 A2 1.95834 0.00041 0.00120 0.00038 0.00159 1.95992 A3 1.85365 -0.00010 -0.00008 0.00014 0.00006 1.85371 A4 2.00042 -0.00052 -0.00169 -0.00053 -0.00222 1.99821 A5 1.83494 0.00014 -0.00001 0.00017 0.00017 1.83511 A6 1.85259 0.00002 -0.00007 0.00036 0.00029 1.85288 A7 1.93028 0.00003 0.00012 0.00014 0.00025 1.93053 A8 1.92659 0.00001 0.00023 -0.00027 -0.00004 1.92655 A9 1.96506 -0.00001 0.00027 -0.00041 -0.00014 1.96492 A10 1.88744 -0.00001 -0.00026 0.00027 0.00001 1.88745 A11 1.87495 0.00000 -0.00010 0.00025 0.00015 1.87510 A12 1.87670 -0.00002 -0.00029 0.00006 -0.00023 1.87647 A13 2.00431 -0.00011 -0.00029 -0.00009 -0.00038 2.00393 A14 1.93393 -0.00021 -0.00131 0.00016 -0.00115 1.93278 A15 1.84911 0.00010 0.00023 0.00024 0.00047 1.84958 A16 1.93239 0.00021 0.00034 0.00003 0.00037 1.93276 A17 1.87134 -0.00004 0.00048 -0.00042 0.00006 1.87141 A18 1.86439 0.00005 0.00070 0.00007 0.00077 1.86516 A19 1.90981 -0.00007 0.00010 -0.00045 -0.00035 1.90946 A20 1.94772 -0.00004 -0.00027 0.00030 0.00003 1.94774 A21 1.95076 0.00006 -0.00010 0.00026 0.00016 1.95092 A22 1.89098 0.00009 0.00020 0.00038 0.00058 1.89155 A23 1.87698 -0.00001 0.00014 -0.00032 -0.00018 1.87680 A24 1.88529 -0.00004 -0.00005 -0.00017 -0.00022 1.88507 A25 1.97381 0.00014 0.00032 0.00001 0.00033 1.97414 A26 1.91684 0.00003 -0.00041 0.00050 0.00009 1.91693 A27 1.91398 -0.00004 -0.00049 0.00052 0.00002 1.91401 A28 1.88139 -0.00011 -0.00094 0.00016 -0.00078 1.88061 A29 1.92519 -0.00002 0.00117 -0.00073 0.00043 1.92562 A30 1.84817 0.00000 0.00035 -0.00048 -0.00013 1.84803 A31 2.04807 -0.00014 0.00004 0.00002 0.00006 2.04813 A32 2.11817 0.00001 -0.00020 0.00005 -0.00014 2.11803 A33 2.11687 0.00012 0.00017 -0.00009 0.00008 2.11695 A34 2.07787 0.00003 0.00009 -0.00025 -0.00015 2.07771 A35 2.19553 -0.00002 -0.00029 0.00049 0.00020 2.19574 A36 2.00826 0.00000 0.00026 -0.00023 0.00003 2.00829 A37 1.89313 -0.00001 0.00008 -0.00016 -0.00008 1.89304 A38 1.93242 -0.00007 0.00016 -0.00041 -0.00025 1.93216 A39 1.92484 0.00010 -0.00021 0.00065 0.00044 1.92528 A40 1.90916 0.00006 -0.00008 0.00037 0.00029 1.90945 A41 1.91573 -0.00006 0.00005 -0.00040 -0.00035 1.91538 A42 1.88860 -0.00001 0.00000 -0.00005 -0.00004 1.88856 A43 1.94718 0.00001 -0.00020 0.00045 0.00025 1.94743 A44 1.92982 -0.00002 0.00021 -0.00039 -0.00017 1.92964 A45 1.92776 0.00003 -0.00027 0.00038 0.00011 1.92787 A46 1.88959 -0.00003 0.00023 -0.00049 -0.00026 1.88933 A47 1.88753 0.00001 -0.00004 0.00014 0.00010 1.88763 A48 1.87995 0.00000 0.00008 -0.00012 -0.00003 1.87991 A49 2.13586 0.00016 0.00078 -0.00004 0.00073 2.13659 A50 2.09539 -0.00026 -0.00093 0.00000 -0.00094 2.09446 A51 2.05191 0.00010 0.00016 0.00005 0.00022 2.05212 A52 2.11500 -0.00003 -0.00019 0.00012 -0.00008 2.11493 A53 2.09117 0.00001 0.00028 -0.00025 0.00003 2.09120 A54 2.07699 0.00002 -0.00008 0.00013 0.00005 2.07704 A55 2.10103 -0.00004 0.00003 -0.00012 -0.00009 2.10093 A56 2.08720 0.00001 0.00007 -0.00008 0.00000 2.08720 A57 2.09494 0.00003 -0.00010 0.00019 0.00010 2.09504 A58 2.08169 0.00002 0.00008 0.00001 0.00009 2.08178 A59 2.10027 0.00000 -0.00001 -0.00002 -0.00003 2.10025 A60 2.10119 -0.00001 -0.00007 0.00001 -0.00006 2.10113 A61 2.09554 -0.00001 -0.00007 0.00002 -0.00005 2.09549 A62 2.09744 0.00001 -0.00010 0.00008 -0.00002 2.09742 A63 2.09017 0.00001 0.00017 -0.00011 0.00007 2.09024 A64 2.12113 -0.00003 0.00001 -0.00008 -0.00007 2.12105 A65 2.07927 -0.00006 -0.00035 0.00002 -0.00033 2.07895 A66 2.08274 0.00009 0.00034 0.00005 0.00039 2.08314 D1 -3.00598 -0.00017 -0.00179 -0.00360 -0.00539 -3.01137 D2 -0.91790 -0.00015 -0.00190 -0.00334 -0.00524 -0.92314 D3 1.17948 -0.00018 -0.00193 -0.00373 -0.00566 1.17382 D4 1.00260 0.00015 -0.00104 -0.00282 -0.00386 0.99875 D5 3.09069 0.00016 -0.00115 -0.00256 -0.00371 3.08698 D6 -1.09512 0.00013 -0.00117 -0.00296 -0.00413 -1.09925 D7 -1.01425 -0.00004 -0.00153 -0.00353 -0.00506 -1.01932 D8 1.07383 -0.00002 -0.00164 -0.00327 -0.00492 1.06891 D9 -3.11198 -0.00005 -0.00167 -0.00367 -0.00534 -3.11731 D10 -1.11145 -0.00001 0.00306 0.00323 0.00628 -1.10517 D11 2.96627 -0.00003 0.00395 0.00312 0.00706 2.97333 D12 0.95038 -0.00005 0.00365 0.00281 0.00646 0.95684 D13 1.14120 0.00017 0.00383 0.00290 0.00673 1.14793 D14 -1.06427 0.00014 0.00472 0.00279 0.00751 -1.05676 D15 -3.08016 0.00013 0.00442 0.00249 0.00691 -3.07325 D16 -3.11472 0.00001 0.00285 0.00317 0.00603 -3.10870 D17 0.96300 -0.00002 0.00374 0.00306 0.00681 0.96980 D18 -1.05290 -0.00003 0.00345 0.00276 0.00621 -1.04669 D19 0.86887 0.00002 0.00188 0.00191 0.00379 0.87266 D20 -2.26465 -0.00004 0.00054 0.00101 0.00155 -2.26311 D21 -1.37974 0.00003 0.00140 0.00265 0.00405 -1.37569 D22 1.76992 -0.00004 0.00006 0.00175 0.00181 1.77173 D23 2.88638 0.00013 0.00236 0.00249 0.00485 2.89123 D24 -0.24715 0.00006 0.00102 0.00159 0.00261 -0.24454 D25 3.03915 0.00006 0.00172 -0.00184 -0.00011 3.03904 D26 -1.15135 0.00011 0.00186 -0.00148 0.00039 -1.15096 D27 0.96201 0.00007 0.00154 -0.00130 0.00024 0.96225 D28 -1.03777 -0.00013 -0.00002 -0.00166 -0.00168 -1.03945 D29 1.05491 -0.00008 0.00012 -0.00130 -0.00117 1.05374 D30 -3.11492 -0.00011 -0.00020 -0.00112 -0.00132 -3.11624 D31 0.98990 0.00002 0.00127 -0.00179 -0.00052 0.98938 D32 3.08259 0.00007 0.00141 -0.00144 -0.00002 3.08256 D33 -1.08725 0.00004 0.00109 -0.00126 -0.00017 -1.08742 D34 -2.78903 -0.00002 -0.00275 0.00374 0.00099 -2.78805 D35 -0.68665 -0.00005 -0.00402 0.00430 0.00027 -0.68638 D36 1.33746 -0.00007 -0.00412 0.00430 0.00017 1.33763 D37 1.24930 0.00011 -0.00160 0.00370 0.00210 1.25141 D38 -2.93150 0.00008 -0.00288 0.00426 0.00139 -2.93011 D39 -0.90739 0.00007 -0.00297 0.00426 0.00129 -0.90610 D40 -0.78268 0.00002 -0.00275 0.00415 0.00139 -0.78128 D41 1.31971 -0.00001 -0.00403 0.00471 0.00068 1.32038 D42 -2.93937 -0.00002 -0.00413 0.00471 0.00058 -2.93879 D43 -3.02588 0.00003 0.00672 -0.00576 0.00096 -3.02492 D44 0.12922 0.00001 0.00544 -0.00442 0.00102 0.13024 D45 1.13485 -0.00002 0.00769 -0.00650 0.00119 1.13604 D46 -1.99324 -0.00003 0.00641 -0.00516 0.00125 -1.99199 D47 -0.87536 0.00006 0.00719 -0.00563 0.00156 -0.87381 D48 2.27974 0.00005 0.00591 -0.00429 0.00162 2.28135 D49 -3.12795 -0.00001 -0.00263 0.00216 -0.00047 -3.12841 D50 -0.04874 0.00000 -0.00137 0.00244 0.00107 -0.04767 D51 0.00015 0.00000 -0.00135 0.00082 -0.00053 -0.00038 D52 3.07936 0.00002 -0.00009 0.00110 0.00101 3.08036 D53 -0.07424 0.00001 -0.00205 0.00637 0.00432 -0.06992 D54 2.02073 0.00002 -0.00200 0.00647 0.00447 2.02519 D55 -2.17269 0.00002 -0.00203 0.00657 0.00454 -2.16815 D56 3.12321 -0.00001 -0.00316 0.00610 0.00294 3.12615 D57 -1.06501 0.00001 -0.00311 0.00620 0.00308 -1.06192 D58 1.02476 0.00001 -0.00314 0.00630 0.00316 1.02792 D59 0.03284 0.00003 -0.00288 0.00446 0.00158 0.03441 D60 2.13683 -0.00001 -0.00257 0.00387 0.00129 2.13812 D61 -2.06715 -0.00001 -0.00250 0.00372 0.00121 -2.06594 D62 3.11422 0.00005 -0.00167 0.00472 0.00306 3.11728 D63 -1.06497 0.00000 -0.00136 0.00414 0.00277 -1.06220 D64 1.01424 0.00001 -0.00130 0.00399 0.00269 1.01693 D65 3.13736 -0.00001 -0.00067 -0.00013 -0.00080 3.13655 D66 -0.01255 0.00003 0.00012 0.00029 0.00041 -0.01214 D67 -0.01211 0.00005 0.00063 0.00075 0.00138 -0.01073 D68 3.12117 0.00009 0.00143 0.00117 0.00260 3.12376 D69 -3.13750 0.00001 0.00070 -0.00024 0.00046 -3.13704 D70 0.01419 0.00002 0.00041 0.00075 0.00116 0.01535 D71 0.01177 -0.00005 -0.00058 -0.00110 -0.00168 0.01010 D72 -3.11972 -0.00004 -0.00087 -0.00011 -0.00098 -3.12070 D73 0.00430 -0.00001 -0.00021 0.00005 -0.00016 0.00414 D74 3.14027 0.00001 0.00005 0.00060 0.00065 3.14092 D75 -3.12904 -0.00005 -0.00100 -0.00036 -0.00136 -3.13040 D76 0.00693 -0.00003 -0.00074 0.00018 -0.00056 0.00637 D77 0.00428 -0.00002 -0.00028 -0.00054 -0.00082 0.00345 D78 3.13714 0.00000 -0.00009 0.00019 0.00011 3.13725 D79 -3.13167 -0.00005 -0.00055 -0.00108 -0.00163 -3.13330 D80 0.00120 -0.00002 -0.00035 -0.00035 -0.00070 0.00050 D81 -0.00464 0.00002 0.00033 0.00020 0.00054 -0.00410 D82 3.12890 0.00001 0.00035 -0.00011 0.00024 3.12914 D83 -3.13750 -0.00001 0.00014 -0.00053 -0.00039 -3.13789 D84 -0.00396 -0.00002 0.00015 -0.00085 -0.00070 -0.00465 D85 -0.00357 0.00002 0.00011 0.00063 0.00074 -0.00283 D86 3.12790 0.00001 0.00039 -0.00035 0.00004 3.12794 D87 -3.13715 0.00003 0.00009 0.00095 0.00104 -3.13610 D88 -0.00568 0.00001 0.00038 -0.00004 0.00034 -0.00534 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.043296 0.001800 NO RMS Displacement 0.010626 0.001200 NO Predicted change in Energy=-5.278706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042740 -0.103804 -0.120373 2 6 0 0.101168 0.192673 1.384088 3 1 0 1.148088 0.388697 1.640089 4 1 0 -0.488234 1.075826 1.657338 5 1 0 -0.239700 -0.637515 2.010529 6 6 0 -1.542403 -0.202676 -0.550495 7 6 0 -2.325618 -1.351832 0.101454 8 1 0 -3.379936 -1.276507 -0.176876 9 1 0 -1.951527 -2.330159 -0.222787 10 1 0 -2.269360 -1.313156 1.194679 11 6 0 -1.667199 -0.258931 -2.083891 12 6 0 -3.060561 0.135253 -2.589325 13 7 0 -3.313029 -0.019685 -3.934892 14 6 0 -4.617927 0.358649 -4.457201 15 1 0 -5.248287 0.662673 -3.623095 16 1 0 -4.525376 1.191958 -5.167534 17 1 0 -5.079184 -0.489036 -4.981004 18 6 0 -2.358625 -0.471876 -4.931991 19 1 0 -1.397486 -0.716331 -4.484129 20 1 0 -2.734789 -1.365775 -5.448856 21 1 0 -2.195179 0.308339 -5.689154 22 8 0 -3.913669 0.585308 -1.827334 23 1 0 -0.938221 0.424723 -2.542889 24 1 0 -1.402773 -1.262263 -2.439129 25 1 0 -2.011570 0.734601 -0.227194 26 6 0 0.821407 -1.280833 -0.563750 27 6 0 0.817003 -2.513631 0.109026 28 6 0 1.613652 -3.575127 -0.322657 29 6 0 2.440600 -3.429057 -1.437685 30 6 0 2.465293 -2.208950 -2.113599 31 6 0 1.665447 -1.151433 -1.677150 32 1 0 1.703298 -0.200763 -2.205191 33 1 0 3.112657 -2.075452 -2.976831 34 1 0 3.063711 -4.254777 -1.770874 35 1 0 1.590554 -4.518071 0.217939 36 1 0 0.190069 -2.648280 0.985099 37 1 0 0.349325 0.778958 -0.646110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540133 0.000000 3 H 2.181709 1.095447 0.000000 4 H 2.179507 1.096367 1.774822 0.000000 5 H 2.205535 1.094455 1.765302 1.766933 0.000000 6 C 1.563256 2.569092 3.519534 2.760502 2.906022 7 C 2.611190 3.149593 4.178932 3.419105 2.916483 8 H 3.537697 4.088176 5.155315 4.154486 3.879966 9 H 2.934384 3.627710 4.524389 4.156541 3.283763 10 H 2.854773 2.814746 3.843650 3.015576 2.289459 11 C 2.553102 3.918921 4.713097 4.143468 4.352626 12 C 3.906420 5.078173 5.972010 5.053286 5.450971 13 N 5.025179 6.324032 7.151836 6.360240 6.721243 14 C 6.320939 7.511195 8.391947 7.413251 7.873547 15 H 6.320939 7.342306 8.287930 7.121221 7.649455 16 H 6.873635 8.082526 8.898154 7.930377 8.557954 17 H 7.009987 8.234997 9.131715 8.221509 8.504363 18 C 5.352613 6.810657 7.498657 7.022322 7.260569 19 H 4.610086 6.124395 6.723621 6.461903 6.597520 20 H 6.101838 7.560459 8.270916 7.842603 7.899257 21 H 5.984495 7.437563 8.056159 7.581138 8.000229 22 O 4.286337 5.156191 6.138653 4.910922 5.451838 23 H 2.636249 4.068823 4.674536 4.274147 4.727567 24 H 2.927173 4.358401 5.086509 4.804590 4.641390 25 H 2.142574 2.711747 3.686438 2.447130 3.166959 26 C 1.526018 2.546377 2.784054 3.493170 2.857747 27 C 2.568862 3.076083 3.298072 4.121301 2.872655 28 C 3.851576 4.404192 4.447587 5.474457 4.184285 29 C 4.354261 5.152889 5.071344 6.200904 5.183328 30 C 3.833382 4.857025 4.751102 5.808015 5.176372 31 C 2.537515 3.691174 3.693743 4.551685 4.182424 32 H 2.721124 3.950257 3.929618 4.620782 4.662433 33 H 4.690765 5.764640 5.589947 6.661269 6.178974 34 H 5.441027 6.205663 6.071749 7.265280 6.188386 35 H 4.718883 5.076346 5.127833 6.138805 4.649939 36 H 2.783994 2.870210 3.251160 3.844602 2.297691 37 H 1.099719 2.127678 2.452964 2.468909 3.067748 6 7 8 9 10 6 C 0.000000 7 C 1.535911 0.000000 8 H 2.160841 1.093036 0.000000 9 H 2.191109 1.096448 1.775568 0.000000 10 H 2.192548 1.095355 1.765187 1.773280 0.000000 11 C 1.539493 2.530549 2.757832 2.799024 3.496141 12 C 2.564338 3.160990 2.813358 3.592870 4.128266 13 N 3.823970 4.363678 3.963177 4.579487 5.392107 14 C 5.003627 5.381613 4.746319 5.680637 6.344639 15 H 4.891143 5.145143 4.373510 5.602478 5.999071 16 H 5.670995 6.250763 5.684367 6.593977 7.200205 17 H 5.676287 5.844479 5.156279 5.984364 6.834717 18 C 4.464996 5.109890 4.929668 5.078931 6.184804 19 H 3.969675 4.721531 4.774551 4.590254 5.776264 20 H 5.173831 5.565389 5.312059 5.371716 6.660027 21 H 5.205100 6.025307 5.856672 6.074719 7.072617 22 O 2.806090 3.161431 2.544650 3.863227 3.929438 23 H 2.174464 3.474703 3.801864 3.741528 4.331462 24 H 2.170059 2.704482 3.004524 2.520655 3.736057 25 H 1.096873 2.135378 2.433006 3.065351 2.506289 26 C 2.598113 3.217343 4.219120 2.984376 3.556115 27 C 3.367830 3.350508 4.384805 2.794373 3.485028 28 C 4.624502 4.543210 5.499166 3.777621 4.743058 29 C 5.202013 5.422235 6.332594 4.687679 5.795696 30 C 4.746583 5.347329 6.227925 4.806054 5.845005 31 C 3.529843 4.374036 5.265203 4.072722 4.874039 32 H 3.643157 4.783067 5.577684 4.671402 5.345890 33 H 5.573507 6.290810 7.115605 5.770234 6.851912 34 H 6.255008 6.401372 7.275405 5.590469 6.774163 35 H 5.387815 5.037364 5.947217 4.186591 5.111207 36 H 3.367563 2.964841 3.997109 2.479238 2.806291 37 H 2.133396 3.500633 4.283982 3.890980 3.823997 11 12 13 14 15 11 C 0.000000 12 C 1.533722 0.000000 13 N 2.488414 1.377787 0.000000 14 C 3.836770 2.442182 1.455576 0.000000 15 H 4.005334 2.476489 2.075585 1.088815 0.000000 16 H 4.447821 3.147931 2.111225 1.098883 1.785507 17 H 4.481948 3.191349 2.105693 1.098043 1.788559 18 C 2.938552 2.519802 1.452435 2.453496 3.369059 19 H 2.458273 2.661070 2.110990 3.395224 4.179916 20 H 3.699709 3.245941 2.106752 2.739202 3.710213 21 H 3.687612 3.223008 2.105854 2.718445 3.703460 22 O 2.413543 1.229216 2.273453 2.731950 2.238738 23 H 1.099759 2.142493 2.788348 4.148396 4.449734 24 H 1.096718 2.173447 2.725874 4.127613 4.460396 25 H 2.133781 2.653161 4.001222 4.982710 4.691872 26 C 3.090028 4.601949 5.481665 6.887177 7.069512 27 C 4.007969 5.416013 6.295253 7.657603 7.797781 28 C 4.986290 6.383806 7.068352 8.449948 8.714244 29 C 5.228890 6.655325 7.138914 8.560782 8.979824 30 C 4.569567 6.021351 6.441971 7.890313 8.368041 31 C 3.473979 4.982246 5.582426 7.034900 7.407929 32 H 3.373180 4.791119 5.309255 6.733674 7.147063 33 H 5.190772 6.568562 6.814213 8.238827 8.821586 34 H 6.200506 7.579508 7.954986 9.354551 9.833685 35 H 5.835379 7.153114 7.843890 9.175215 9.400181 36 H 4.310119 5.575945 6.586920 7.859839 7.859617 37 H 2.685292 3.977155 4.986658 6.274923 6.341074 16 17 18 19 20 16 H 0.000000 17 H 1.779673 0.000000 18 C 2.742012 2.721055 0.000000 19 H 3.727238 3.722022 1.088176 0.000000 20 H 3.134859 2.546321 1.098956 1.772245 0.000000 21 H 2.546112 3.074861 1.099430 1.771539 1.775269 22 O 3.449514 3.529628 3.629696 3.883813 4.279241 23 H 4.510553 4.891517 2.920487 2.298117 3.857225 24 H 4.818511 4.535969 2.784372 2.116624 3.292938 25 H 5.561956 5.788459 4.869409 4.539141 5.674538 26 C 7.476470 7.413235 5.463382 4.539991 6.043013 27 C 8.373440 8.048132 6.298034 5.406600 6.694988 28 C 9.158908 8.718843 6.830455 5.878564 7.075881 29 C 9.153707 8.817368 6.632318 5.600946 6.865222 30 C 8.352373 8.252227 5.850722 4.771623 6.235041 31 C 7.483352 7.539515 5.220052 4.177320 5.799464 32 H 7.036442 7.334188 4.899812 3.882555 5.619184 33 H 8.591548 8.581358 6.027357 4.945761 6.388050 34 H 9.939742 9.528510 7.328351 6.307506 7.449597 35 H 9.950495 9.367366 7.647842 6.744706 7.794750 36 H 8.650881 8.247530 6.800333 6.013752 7.182993 37 H 6.661572 7.061715 5.221719 4.474106 6.097377 21 22 23 24 25 21 H 0.000000 22 O 4.235985 0.000000 23 H 3.390056 3.064489 0.000000 24 H 3.695587 3.176856 1.752853 0.000000 25 H 5.481644 2.490124 2.571098 3.041505 0.000000 26 C 6.155894 5.244051 3.149953 2.909358 3.492993 27 C 7.117279 5.977640 4.329826 3.603668 4.320287 28 C 7.641191 7.079870 5.238348 4.350588 5.632504 29 C 7.316663 7.526200 5.243045 4.524311 6.214752 30 C 6.390723 6.970006 4.324862 3.995512 5.680256 31 C 5.756001 5.845114 3.164310 3.163363 4.379492 32 H 5.253124 5.684276 2.735488 3.290772 4.311336 33 H 6.419680 7.600674 4.780042 4.619471 6.458684 34 H 7.989423 8.491964 6.205577 5.417673 7.282535 35 H 8.515854 7.779724 6.200652 5.159487 6.384669 36 H 7.679626 5.933510 4.812804 4.022875 4.214350 37 H 5.668181 4.427856 2.319704 3.232853 2.398183 26 27 28 29 30 26 C 0.000000 27 C 1.404435 0.000000 28 C 2.439173 1.395626 0.000000 29 C 2.828500 2.422062 1.395875 0.000000 30 C 2.442497 2.783837 2.408154 1.395037 0.000000 31 C 1.403142 2.401222 2.776982 2.417804 1.395916 32 H 2.153744 3.389761 3.865011 3.399200 2.149847 33 H 3.421141 3.870987 3.397158 2.157053 1.087232 34 H 3.915280 3.407831 2.159150 1.086783 2.158929 35 H 3.417943 2.151284 1.087162 2.156298 3.396068 36 H 2.160423 1.085671 2.143796 3.397703 3.869313 37 H 2.114801 3.410293 4.545460 4.765229 3.944418 31 32 33 34 35 31 C 0.000000 32 H 1.088133 0.000000 33 H 2.153462 2.469045 0.000000 34 H 3.405095 4.298184 2.491222 0.000000 35 H 3.864094 4.952113 4.299970 2.488954 0.000000 36 H 3.391882 4.296295 4.956465 4.293488 2.458865 37 H 2.553748 2.285569 4.606074 5.828505 5.508698 36 37 36 H 0.000000 37 H 3.798969 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119135 -1.261084 -0.883296 2 6 0 -1.839262 -2.619627 -0.971552 3 1 0 -2.725850 -2.545328 -1.610649 4 1 0 -1.172833 -3.378009 -1.399046 5 1 0 -2.169355 -2.984606 0.006026 6 6 0 0.247867 -1.377620 -0.133967 7 6 0 0.142079 -1.805356 1.337384 8 1 0 1.144979 -1.959890 1.743634 9 1 0 -0.362976 -1.044085 1.943672 10 1 0 -0.407581 -2.746266 1.448582 11 6 0 1.054794 -0.073195 -0.265815 12 6 0 2.553878 -0.263565 -0.003497 13 7 0 3.337452 0.868826 0.041225 14 6 0 4.767974 0.729667 0.271313 15 1 0 4.987952 -0.321760 0.449156 16 1 0 5.337602 1.079356 -0.600917 17 1 0 5.073678 1.324983 1.141854 18 6 0 2.881223 2.227669 -0.193227 19 1 0 1.810162 2.263253 -0.382143 20 1 0 3.098591 2.863249 0.676540 21 1 0 3.396860 2.661680 -1.061846 22 8 0 3.039913 -1.382618 0.146379 23 1 0 0.941165 0.334853 -1.280731 24 1 0 0.642949 0.685512 0.410600 25 1 0 0.814298 -2.156650 -0.658750 26 6 0 -2.032597 -0.154268 -0.364377 27 6 0 -2.801811 -0.297828 0.801872 28 6 0 -3.624357 0.733967 1.256395 29 6 0 -3.702658 1.936548 0.552026 30 6 0 -2.952847 2.094455 -0.613726 31 6 0 -2.131471 1.058838 -1.062523 32 1 0 -1.561463 1.189585 -1.980145 33 1 0 -3.011684 3.020676 -1.180053 34 1 0 -4.346470 2.738096 0.904337 35 1 0 -4.209279 0.594744 2.162156 36 1 0 -2.765829 -1.227614 1.361232 37 1 0 -0.858445 -0.984207 -1.915169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8286670 0.2872490 0.2397811 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1102.4004299719 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000908 -0.000299 0.000271 Ang= 0.11 deg. 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) = -676.130672007 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083279 0.000057539 0.000099227 2 6 0.000040113 -0.000008825 -0.000069457 3 1 0.000004360 0.000002508 0.000000689 4 1 0.000008155 0.000000317 -0.000007310 5 1 0.000013700 -0.000000989 0.000007701 6 6 0.000041687 0.000003908 0.000023170 7 6 -0.000007995 -0.000040743 -0.000033809 8 1 -0.000001517 0.000026331 0.000000551 9 1 0.000004370 0.000021425 0.000021531 10 1 -0.000012619 0.000001682 0.000023884 11 6 0.000001290 0.000032897 -0.000021468 12 6 -0.000090863 0.000037747 -0.000037275 13 7 0.000072697 -0.000011128 0.000030918 14 6 0.000023961 0.000013317 0.000012019 15 1 0.000000910 -0.000029686 0.000005379 16 1 0.000026248 -0.000033927 -0.000004223 17 1 -0.000053723 -0.000011595 0.000007627 18 6 -0.000072968 0.000080504 0.000058771 19 1 -0.000001413 -0.000038028 0.000027630 20 1 -0.000012445 -0.000012040 0.000013397 21 1 0.000002366 -0.000005223 -0.000020637 22 8 0.000038847 -0.000017955 0.000023012 23 1 -0.000000629 -0.000028347 -0.000032425 24 1 0.000006959 -0.000015543 -0.000027382 25 1 -0.000011072 -0.000014058 0.000001353 26 6 -0.000083155 -0.000047615 -0.000040425 27 6 0.000015963 0.000032076 -0.000015447 28 6 0.000015410 0.000003959 -0.000009426 29 6 -0.000036538 -0.000001888 -0.000002155 30 6 -0.000030257 0.000023469 0.000001426 31 6 0.000061859 -0.000023720 -0.000005849 32 1 -0.000029153 0.000014011 -0.000012439 33 1 -0.000004630 -0.000015428 -0.000006806 34 1 0.000003220 0.000000416 -0.000002632 35 1 -0.000001730 0.000007484 0.000001725 36 1 -0.000009716 0.000021001 0.000020741 37 1 -0.000004971 -0.000023857 -0.000031586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099227 RMS 0.000031235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000163961 RMS 0.000028789 Search for a local minimum. Step number 17 out of a maximum of 201 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 8 11 10 12 13 14 15 16 17 DE= -3.88D-06 DEPred=-5.28D-06 R= 7.35D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 7.1352D-01 8.8421D-02 Trust test= 7.35D-01 RLast= 2.95D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 1 -1 -1 1 0 -1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00167 0.00205 0.00231 0.00233 0.00239 Eigenvalues --- 0.00258 0.00413 0.00632 0.00670 0.01304 Eigenvalues --- 0.01607 0.01759 0.01765 0.01765 0.01766 Eigenvalues --- 0.01767 0.01781 0.01823 0.01878 0.03344 Eigenvalues --- 0.03702 0.04346 0.04442 0.04870 0.05069 Eigenvalues --- 0.05129 0.05303 0.05391 0.05469 0.05576 Eigenvalues --- 0.05618 0.05674 0.06789 0.07057 0.07078 Eigenvalues --- 0.07264 0.09282 0.12802 0.14967 0.15645 Eigenvalues --- 0.15729 0.15927 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16019 Eigenvalues --- 0.16065 0.16074 0.16116 0.16224 0.16375 Eigenvalues --- 0.18399 0.18559 0.19339 0.20667 0.21988 Eigenvalues --- 0.22020 0.22730 0.23775 0.24141 0.24971 Eigenvalues --- 0.25653 0.26897 0.28004 0.28260 0.28548 Eigenvalues --- 0.29021 0.29351 0.30126 0.30892 0.31470 Eigenvalues --- 0.32248 0.34564 0.34587 0.34719 0.34780 Eigenvalues --- 0.34799 0.34805 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34820 0.34846 0.34912 0.35062 0.35079 Eigenvalues --- 0.35323 0.35710 0.38264 0.39284 0.40734 Eigenvalues --- 0.41828 0.41911 0.42175 0.47921 0.79719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.69733849D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02882 -0.04115 -0.00221 -0.00917 0.02370 Iteration 1 RMS(Cart)= 0.00281173 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91043 -0.00005 -0.00015 -0.00014 -0.00029 2.91014 R2 2.95413 0.00000 0.00000 0.00003 0.00003 2.95416 R3 2.88376 -0.00008 -0.00001 -0.00024 -0.00025 2.88350 R4 2.07817 -0.00001 -0.00003 -0.00002 -0.00006 2.07811 R5 2.07009 0.00000 -0.00001 -0.00001 -0.00002 2.07007 R6 2.07183 0.00000 0.00000 -0.00002 -0.00002 2.07181 R7 2.06822 0.00001 0.00002 0.00006 0.00008 2.06830 R8 2.90245 0.00003 0.00003 0.00004 0.00007 2.90252 R9 2.90922 0.00002 0.00007 0.00001 0.00008 2.90930 R10 2.07279 -0.00001 -0.00001 0.00000 -0.00001 2.07278 R11 2.06554 0.00001 -0.00002 0.00005 0.00003 2.06557 R12 2.07199 -0.00002 0.00000 -0.00007 -0.00007 2.07191 R13 2.06992 0.00002 0.00003 0.00009 0.00012 2.07004 R14 2.89831 -0.00003 -0.00002 -0.00004 -0.00006 2.89825 R15 2.07824 0.00000 0.00001 -0.00004 -0.00003 2.07821 R16 2.07250 0.00003 0.00000 0.00011 0.00010 2.07260 R17 2.60364 -0.00009 0.00000 -0.00033 -0.00034 2.60330 R18 2.32288 -0.00002 0.00000 -0.00008 -0.00008 2.32280 R19 2.75064 -0.00003 0.00000 -0.00012 -0.00012 2.75052 R20 2.74470 -0.00009 0.00001 -0.00040 -0.00039 2.74431 R21 2.05756 -0.00001 0.00000 -0.00004 -0.00003 2.05753 R22 2.07659 -0.00001 -0.00001 -0.00005 -0.00005 2.07654 R23 2.07500 0.00003 0.00001 0.00011 0.00012 2.07512 R24 2.05635 0.00002 -0.00001 0.00006 0.00006 2.05641 R25 2.07673 0.00000 0.00000 0.00002 0.00002 2.07675 R26 2.07762 0.00002 0.00000 0.00007 0.00008 2.07770 R27 2.65400 -0.00006 -0.00003 -0.00018 -0.00021 2.65379 R28 2.65155 -0.00001 0.00003 0.00000 0.00003 2.65158 R29 2.63735 -0.00001 0.00002 -0.00002 -0.00001 2.63734 R30 2.05162 0.00002 0.00003 0.00007 0.00009 2.05172 R31 2.63782 -0.00001 0.00001 -0.00007 -0.00006 2.63777 R32 2.05444 -0.00001 0.00000 -0.00002 -0.00002 2.05442 R33 2.63624 0.00000 0.00006 -0.00001 0.00005 2.63628 R34 2.05372 0.00000 0.00001 0.00000 0.00000 2.05372 R35 2.63790 -0.00004 -0.00003 -0.00012 -0.00015 2.63775 R36 2.05457 0.00000 0.00000 -0.00001 -0.00001 2.05456 R37 2.05627 0.00002 0.00004 0.00001 0.00005 2.05633 A1 1.95044 0.00008 0.00002 0.00019 0.00021 1.95064 A2 1.95992 0.00001 0.00013 0.00007 0.00020 1.96012 A3 1.85371 0.00000 0.00013 0.00030 0.00042 1.85413 A4 1.99821 -0.00009 -0.00039 -0.00020 -0.00059 1.99762 A5 1.83511 -0.00001 0.00001 -0.00013 -0.00012 1.83499 A6 1.85288 0.00001 0.00014 -0.00023 -0.00008 1.85280 A7 1.93053 0.00002 0.00004 0.00013 0.00018 1.93071 A8 1.92655 -0.00001 -0.00001 -0.00006 -0.00007 1.92647 A9 1.96492 0.00000 -0.00003 0.00003 0.00001 1.96493 A10 1.88745 0.00000 -0.00001 0.00006 0.00005 1.88750 A11 1.87510 -0.00001 0.00002 -0.00007 -0.00005 1.87505 A12 1.87647 0.00000 -0.00003 -0.00009 -0.00012 1.87635 A13 2.00393 0.00007 -0.00013 0.00039 0.00027 2.00420 A14 1.93278 -0.00005 -0.00023 0.00017 -0.00005 1.93273 A15 1.84958 0.00001 0.00008 0.00029 0.00036 1.84995 A16 1.93276 -0.00003 0.00007 -0.00037 -0.00030 1.93246 A17 1.87141 -0.00002 0.00012 -0.00038 -0.00026 1.87114 A18 1.86516 0.00003 0.00013 -0.00014 -0.00001 1.86515 A19 1.90946 -0.00003 -0.00004 -0.00030 -0.00034 1.90912 A20 1.94774 0.00000 0.00002 0.00010 0.00012 1.94786 A21 1.95092 0.00003 0.00001 0.00017 0.00019 1.95111 A22 1.89155 0.00002 0.00006 0.00015 0.00021 1.89177 A23 1.87680 0.00000 -0.00002 -0.00011 -0.00013 1.87667 A24 1.88507 -0.00001 -0.00003 -0.00002 -0.00005 1.88502 A25 1.97414 0.00002 0.00013 -0.00009 0.00004 1.97418 A26 1.91693 0.00002 -0.00005 0.00049 0.00043 1.91736 A27 1.91401 0.00000 -0.00004 0.00010 0.00006 1.91406 A28 1.88061 -0.00001 -0.00021 0.00022 0.00001 1.88062 A29 1.92562 -0.00002 0.00020 -0.00043 -0.00023 1.92539 A30 1.84803 -0.00002 -0.00003 -0.00029 -0.00032 1.84771 A31 2.04813 -0.00016 0.00001 -0.00061 -0.00060 2.04753 A32 2.11803 0.00004 0.00002 0.00005 0.00006 2.11809 A33 2.11695 0.00013 -0.00002 0.00056 0.00054 2.11748 A34 2.07771 0.00008 -0.00003 0.00035 0.00032 2.07804 A35 2.19574 -0.00008 0.00000 -0.00012 -0.00012 2.19562 A36 2.00829 0.00000 0.00004 -0.00015 -0.00011 2.00818 A37 1.89304 -0.00001 -0.00001 -0.00001 -0.00001 1.89303 A38 1.93216 -0.00005 -0.00002 -0.00034 -0.00036 1.93181 A39 1.92528 0.00005 0.00004 0.00039 0.00043 1.92571 A40 1.90945 0.00004 0.00002 0.00037 0.00039 1.90983 A41 1.91538 -0.00003 -0.00003 -0.00031 -0.00034 1.91504 A42 1.88856 0.00000 0.00000 -0.00010 -0.00011 1.88845 A43 1.94743 -0.00003 0.00002 -0.00005 -0.00003 1.94740 A44 1.92964 -0.00001 0.00003 -0.00025 -0.00022 1.92943 A45 1.92787 0.00004 -0.00003 0.00042 0.00040 1.92827 A46 1.88933 0.00000 -0.00001 -0.00029 -0.00030 1.88903 A47 1.88763 0.00001 -0.00001 0.00018 0.00017 1.88780 A48 1.87991 0.00000 -0.00001 -0.00001 -0.00002 1.87989 A49 2.13659 -0.00002 0.00003 -0.00016 -0.00013 2.13647 A50 2.09446 -0.00002 -0.00009 0.00009 0.00000 2.09446 A51 2.05212 0.00004 0.00006 0.00006 0.00012 2.05224 A52 2.11493 -0.00002 -0.00003 -0.00001 -0.00004 2.11489 A53 2.09120 -0.00001 -0.00001 -0.00014 -0.00015 2.09105 A54 2.07704 0.00003 0.00003 0.00016 0.00019 2.07723 A55 2.10093 -0.00001 -0.00001 -0.00003 -0.00004 2.10089 A56 2.08720 0.00000 0.00000 -0.00003 -0.00003 2.08717 A57 2.09504 0.00001 0.00001 0.00006 0.00007 2.09511 A58 2.08178 0.00001 0.00003 0.00003 0.00005 2.08184 A59 2.10025 0.00000 -0.00001 0.00002 0.00001 2.10025 A60 2.10113 -0.00001 -0.00001 -0.00005 -0.00006 2.10106 A61 2.09549 -0.00001 -0.00002 -0.00001 -0.00003 2.09546 A62 2.09742 0.00000 -0.00001 -0.00004 -0.00004 2.09738 A63 2.09024 0.00001 0.00003 0.00005 0.00007 2.09031 A64 2.12105 -0.00002 -0.00002 -0.00004 -0.00006 2.12099 A65 2.07895 -0.00002 -0.00006 -0.00009 -0.00015 2.07880 A66 2.08314 0.00003 0.00008 0.00014 0.00022 2.08336 D1 -3.01137 -0.00002 -0.00018 -0.00067 -0.00086 -3.01223 D2 -0.92314 -0.00002 -0.00017 -0.00056 -0.00073 -0.92387 D3 1.17382 -0.00002 -0.00022 -0.00070 -0.00092 1.17290 D4 0.99875 0.00002 0.00023 -0.00063 -0.00040 0.99835 D5 3.08698 0.00003 0.00025 -0.00052 -0.00027 3.08671 D6 -1.09925 0.00002 0.00019 -0.00065 -0.00046 -1.09971 D7 -1.01932 0.00000 -0.00008 -0.00057 -0.00065 -1.01997 D8 1.06891 0.00001 -0.00007 -0.00045 -0.00052 1.06839 D9 -3.11731 0.00000 -0.00013 -0.00059 -0.00072 -3.11803 D10 -1.10517 0.00000 -0.00014 0.00121 0.00108 -1.10409 D11 2.97333 0.00002 0.00007 0.00125 0.00132 2.97465 D12 0.95684 0.00001 -0.00001 0.00116 0.00115 0.95799 D13 1.14793 0.00000 -0.00028 0.00131 0.00103 1.14895 D14 -1.05676 0.00003 -0.00008 0.00134 0.00127 -1.05549 D15 -3.07325 0.00002 -0.00016 0.00126 0.00110 -3.07215 D16 -3.10870 -0.00003 -0.00030 0.00085 0.00054 -3.10815 D17 0.96980 -0.00001 -0.00010 0.00088 0.00078 0.97059 D18 -1.04669 -0.00002 -0.00018 0.00079 0.00062 -1.04607 D19 0.87266 0.00000 -0.00103 -0.00095 -0.00198 0.87068 D20 -2.26311 0.00000 -0.00119 -0.00037 -0.00157 -2.26468 D21 -1.37569 -0.00005 -0.00082 -0.00111 -0.00193 -1.37762 D22 1.77173 -0.00004 -0.00099 -0.00053 -0.00152 1.77021 D23 2.89123 0.00001 -0.00072 -0.00070 -0.00142 2.88981 D24 -0.24454 0.00002 -0.00089 -0.00012 -0.00101 -0.24555 D25 3.03904 0.00003 0.00013 0.00166 0.00178 3.04083 D26 -1.15096 0.00002 0.00019 0.00171 0.00190 -1.14906 D27 0.96225 0.00003 0.00017 0.00188 0.00205 0.96430 D28 -1.03945 -0.00001 -0.00023 0.00190 0.00167 -1.03778 D29 1.05374 -0.00001 -0.00017 0.00196 0.00179 1.05553 D30 -3.11624 0.00000 -0.00018 0.00212 0.00194 -3.11431 D31 0.98938 -0.00001 0.00003 0.00133 0.00135 0.99073 D32 3.08256 -0.00001 0.00009 0.00138 0.00147 3.08403 D33 -1.08742 0.00000 0.00007 0.00154 0.00162 -1.08580 D34 -2.78805 0.00001 -0.00047 0.00038 -0.00009 -2.78813 D35 -0.68638 0.00002 -0.00069 0.00094 0.00025 -0.68613 D36 1.33763 0.00001 -0.00079 0.00093 0.00014 1.33777 D37 1.25141 -0.00003 -0.00017 0.00001 -0.00017 1.25124 D38 -2.93011 -0.00002 -0.00040 0.00057 0.00017 -2.92994 D39 -0.90610 -0.00002 -0.00049 0.00056 0.00006 -0.90604 D40 -0.78128 0.00000 -0.00042 0.00073 0.00031 -0.78097 D41 1.32038 0.00001 -0.00065 0.00130 0.00065 1.32103 D42 -2.93879 0.00001 -0.00074 0.00128 0.00054 -2.93825 D43 -3.02492 0.00002 0.00065 -0.00041 0.00024 -3.02467 D44 0.13024 0.00001 0.00095 -0.00041 0.00054 0.13078 D45 1.13604 -0.00001 0.00079 -0.00112 -0.00033 1.13571 D46 -1.99199 -0.00002 0.00108 -0.00112 -0.00004 -1.99203 D47 -0.87381 0.00002 0.00084 -0.00067 0.00017 -0.87364 D48 2.28135 0.00001 0.00114 -0.00067 0.00046 2.28182 D49 -3.12841 0.00000 -0.00003 -0.00064 -0.00068 -3.12909 D50 -0.04767 0.00000 0.00021 0.00114 0.00135 -0.04632 D51 -0.00038 0.00001 -0.00033 -0.00064 -0.00097 -0.00135 D52 3.08036 0.00001 -0.00008 0.00113 0.00105 3.08141 D53 -0.06992 0.00000 0.00022 0.00520 0.00542 -0.06450 D54 2.02519 0.00001 0.00023 0.00544 0.00567 2.03086 D55 -2.16815 0.00001 0.00024 0.00534 0.00559 -2.16256 D56 3.12615 0.00000 0.00001 0.00361 0.00361 3.12976 D57 -1.06192 0.00001 0.00001 0.00385 0.00386 -1.05806 D58 1.02792 0.00001 0.00003 0.00375 0.00378 1.03169 D59 0.03441 0.00002 -0.00027 0.00319 0.00292 0.03733 D60 2.13812 -0.00001 -0.00024 0.00261 0.00237 2.14049 D61 -2.06594 0.00000 -0.00025 0.00271 0.00246 -2.06348 D62 3.11728 0.00003 -0.00004 0.00492 0.00488 3.12216 D63 -1.06220 0.00000 -0.00001 0.00434 0.00433 -1.05786 D64 1.01693 0.00001 -0.00002 0.00444 0.00442 1.02135 D65 3.13655 0.00000 -0.00003 0.00012 0.00009 3.13665 D66 -0.01214 0.00000 0.00002 0.00012 0.00014 -0.01200 D67 -0.01073 0.00000 0.00014 -0.00045 -0.00031 -0.01104 D68 3.12376 -0.00001 0.00018 -0.00045 -0.00026 3.12350 D69 -3.13704 0.00000 0.00000 0.00011 0.00012 -3.13693 D70 0.01535 -0.00001 0.00002 -0.00040 -0.00038 0.01497 D71 0.01010 0.00001 -0.00016 0.00067 0.00051 0.01061 D72 -3.12070 0.00000 -0.00014 0.00016 0.00001 -3.12068 D73 0.00414 0.00000 -0.00002 -0.00003 -0.00005 0.00409 D74 3.14092 0.00000 0.00007 0.00000 0.00008 3.14099 D75 -3.13040 0.00000 -0.00007 -0.00003 -0.00010 -3.13051 D76 0.00637 0.00000 0.00002 0.00001 0.00003 0.00640 D77 0.00345 0.00001 -0.00008 0.00031 0.00024 0.00369 D78 3.13725 0.00000 -0.00001 -0.00010 -0.00011 3.13714 D79 -3.13330 0.00000 -0.00017 0.00027 0.00011 -3.13319 D80 0.00050 0.00000 -0.00010 -0.00014 -0.00024 0.00026 D81 -0.00410 0.00000 0.00005 -0.00010 -0.00004 -0.00415 D82 3.12914 0.00000 0.00000 -0.00023 -0.00023 3.12891 D83 -3.13789 0.00001 -0.00002 0.00032 0.00030 -3.13759 D84 -0.00465 0.00001 -0.00007 0.00018 0.00011 -0.00454 D85 -0.00283 -0.00001 0.00007 -0.00041 -0.00034 -0.00317 D86 3.12794 0.00001 0.00005 0.00010 0.00016 3.12810 D87 -3.13610 0.00000 0.00013 -0.00027 -0.00015 -3.13625 D88 -0.00534 0.00001 0.00011 0.00024 0.00035 -0.00499 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.011192 0.001800 NO RMS Displacement 0.002812 0.001200 NO Predicted change in Energy=-7.070724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042871 -0.103413 -0.119123 2 6 0 0.101133 0.191289 1.385521 3 1 0 1.148120 0.386273 1.641995 4 1 0 -0.487747 1.074510 1.659637 5 1 0 -0.240480 -0.639325 2.011065 6 6 0 -1.542488 -0.201967 -0.549536 7 6 0 -2.326376 -1.350992 0.101924 8 1 0 -3.380195 -1.275962 -0.178431 9 1 0 -1.951396 -2.329430 -0.220820 10 1 0 -2.272302 -1.311535 1.195294 11 6 0 -1.666916 -0.258333 -2.082997 12 6 0 -3.060047 0.135999 -2.588852 13 7 0 -3.311450 -0.019574 -3.934363 14 6 0 -4.615989 0.357716 -4.458143 15 1 0 -5.245575 0.667049 -3.625428 16 1 0 -4.522182 1.186898 -5.173084 17 1 0 -5.079089 -0.491965 -4.977198 18 6 0 -2.356786 -0.473843 -4.929962 19 1 0 -1.397354 -0.722090 -4.480457 20 1 0 -2.734948 -1.366199 -5.448058 21 1 0 -2.189257 0.306251 -5.686416 22 8 0 -3.913139 0.586762 -1.827333 23 1 0 -0.937652 0.424781 -2.542308 24 1 0 -1.402774 -1.261833 -2.438142 25 1 0 -2.011883 0.735251 -0.226408 26 6 0 0.820669 -1.280122 -0.564069 27 6 0 0.817471 -2.512864 0.108584 28 6 0 1.613623 -3.574188 -0.324422 29 6 0 2.438739 -3.427849 -1.440734 30 6 0 2.462365 -2.207593 -2.116466 31 6 0 1.663228 -1.150250 -1.678555 32 1 0 1.699952 -0.199397 -2.206403 33 1 0 3.108519 -2.073915 -2.980571 34 1 0 3.061567 -4.253375 -1.774939 35 1 0 1.591441 -4.517188 0.216098 36 1 0 0.191781 -2.647521 0.985608 37 1 0 0.349167 0.779681 -0.644259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539980 0.000000 3 H 2.181694 1.095436 0.000000 4 H 2.179313 1.096357 1.774836 0.000000 5 H 2.205437 1.094497 1.765297 1.766882 0.000000 6 C 1.563272 2.569160 3.519688 2.760854 2.905715 7 C 2.611458 3.149453 4.178760 3.419077 2.915862 8 H 3.537814 4.088816 5.155833 4.155655 3.880337 9 H 2.933933 3.625911 4.522402 4.155140 3.281006 10 H 2.856154 2.815645 3.844656 3.015536 2.290338 11 C 2.553101 3.919027 4.713333 4.144179 4.352151 12 C 3.906435 5.078558 5.972552 5.054423 5.450718 13 N 5.024609 6.323871 7.151800 6.361065 6.720347 14 C 6.320850 7.511814 8.392703 7.415080 7.873362 15 H 6.321069 7.343244 8.288782 7.122841 7.650336 16 H 6.875439 8.085887 8.901608 7.935703 8.560377 17 H 7.008235 8.233209 9.130342 8.220818 8.501157 18 C 5.351224 6.809485 7.497652 7.022359 7.258374 19 H 4.608538 6.122861 6.722524 6.461882 6.594321 20 H 6.102414 7.560881 8.271531 7.843871 7.898686 21 H 5.980764 7.434473 8.052955 7.579568 7.996440 22 O 4.286408 5.156859 6.139443 4.912246 5.452064 23 H 2.636560 4.069574 4.675502 4.275618 4.727745 24 H 2.927307 4.358176 5.086338 4.804952 4.640462 25 H 2.142866 2.712756 3.687592 2.448521 3.167588 26 C 1.525884 2.546308 2.784028 3.493009 2.857966 27 C 2.568559 3.075086 3.296312 4.120511 2.872080 28 C 3.851286 4.403448 4.446205 5.473814 4.183972 29 C 4.353954 5.152697 5.071138 6.200634 5.183531 30 C 3.833166 4.857362 4.751990 5.808125 5.177001 31 C 2.537414 3.691670 3.694900 4.551898 4.183114 32 H 2.720916 3.951048 3.931628 4.621162 4.663245 33 H 4.690631 5.765265 5.591405 6.661625 6.179828 34 H 5.440721 6.205459 6.071494 7.265005 6.188594 35 H 4.718555 5.075266 5.125782 6.137908 4.649265 36 H 2.783519 2.868273 3.247974 3.843122 2.295923 37 H 1.099689 2.127847 2.453580 2.468864 3.067900 6 7 8 9 10 6 C 0.000000 7 C 1.535948 0.000000 8 H 2.160637 1.093052 0.000000 9 H 2.191200 1.096409 1.775685 0.000000 10 H 2.192761 1.095417 1.765167 1.773265 0.000000 11 C 1.539534 2.530351 2.756496 2.799657 3.496130 12 C 2.564375 3.160648 2.811807 3.593748 4.127428 13 N 3.823552 4.362872 3.961093 4.579910 5.390953 14 C 5.003686 5.381099 4.744684 5.681172 6.343550 15 H 4.891744 5.146588 4.374553 5.605520 5.999542 16 H 5.673158 6.252052 5.684749 6.595333 7.201414 17 H 5.674138 5.840620 5.150636 5.981795 6.830037 18 C 4.463758 5.107856 4.926236 5.077752 6.182850 19 H 3.967838 4.717713 4.769262 4.586394 5.772966 20 H 5.174255 5.565021 5.309751 5.372689 6.659667 21 H 5.202320 6.022469 5.853172 6.072572 7.069799 22 O 2.806215 3.161446 2.544139 3.864388 3.928378 23 H 2.174806 3.474750 3.800849 3.742013 4.331946 24 H 2.170177 2.704242 3.002780 2.521362 3.736363 25 H 1.096869 2.135209 2.433014 3.065283 2.505671 26 C 2.597526 3.217524 4.218530 2.983825 3.558484 27 C 3.367903 3.351681 4.385511 2.794420 3.488671 28 C 4.624239 4.544003 5.499216 3.777502 4.746530 29 C 5.201030 5.422126 6.331195 4.687004 5.798391 30 C 4.745171 5.346687 6.225707 4.805165 5.847028 31 C 3.528532 4.373482 5.263297 4.071974 4.875799 32 H 3.641241 4.781826 5.574904 4.670324 5.346699 33 H 5.571893 6.289871 7.112815 5.769251 6.853634 34 H 6.254026 6.401279 7.273935 5.589870 6.776936 35 H 5.387841 5.038563 5.947972 4.186750 5.115031 36 H 3.368247 2.966985 3.999397 2.479891 2.810788 37 H 2.133299 3.500727 4.283784 3.890818 3.824819 11 12 13 14 15 11 C 0.000000 12 C 1.533689 0.000000 13 N 2.487781 1.377608 0.000000 14 C 3.836387 2.442205 1.455513 0.000000 15 H 4.005274 2.476497 2.075507 1.088797 0.000000 16 H 4.448581 3.149679 2.110895 1.098856 1.785715 17 H 4.480392 3.189838 2.105993 1.098106 1.788382 18 C 2.937273 2.519380 1.452226 2.453182 3.368760 19 H 2.456735 2.660645 2.110808 3.395010 4.179663 20 H 3.700229 3.246128 2.106425 2.736810 3.709356 21 H 3.684592 3.222136 2.105984 2.720355 3.703906 22 O 2.413517 1.229173 2.273598 2.732696 2.239415 23 H 1.099743 2.142457 2.787505 4.147902 4.448600 24 H 1.096773 2.173292 2.724872 4.126511 4.460644 25 H 2.133807 2.653091 4.000945 4.983120 4.691988 26 C 3.088572 4.600555 5.479258 6.885026 7.068430 27 C 4.007259 5.415514 6.293640 7.656221 7.798411 28 C 4.984919 6.382502 7.065642 8.447224 8.713973 29 C 5.226351 6.652506 7.134367 8.555960 8.977180 30 C 4.566366 6.017691 6.436545 7.884628 8.363783 31 C 3.471160 4.979197 5.578039 7.030551 7.404353 32 H 3.369644 4.787102 5.303992 6.728434 7.141758 33 H 5.187172 6.564173 6.807792 8.231894 8.815872 34 H 6.197888 7.576491 7.950064 9.349150 9.830742 35 H 5.834430 7.152359 7.841760 9.173081 9.400980 36 H 4.310373 5.576660 6.586717 7.860059 7.862116 37 H 2.685522 3.977249 4.986352 6.275073 6.340441 16 17 18 19 20 16 H 0.000000 17 H 1.779634 0.000000 18 C 2.739728 2.722773 0.000000 19 H 3.726730 3.722215 1.088205 0.000000 20 H 3.128597 2.545779 1.098967 1.772085 0.000000 21 H 2.545896 3.080790 1.099470 1.771703 1.775298 22 O 3.453281 3.527711 3.629522 3.883470 4.279234 23 H 4.511171 4.890871 2.919308 2.298491 3.857624 24 H 4.817354 4.533740 2.782127 2.112440 3.293201 25 H 5.565536 5.786521 4.868705 4.538549 5.674905 26 C 7.474976 7.409727 5.459609 4.535320 6.041786 27 C 8.372345 8.044790 6.294479 5.401076 6.694087 28 C 9.155631 8.714403 6.825488 5.871378 7.073679 29 C 9.147719 8.811569 6.625551 5.592554 6.861202 30 C 8.345621 8.246254 5.843447 4.763676 6.230531 31 C 7.478857 7.534801 5.214373 4.171468 5.796529 32 H 7.031214 7.329277 4.893896 3.877865 5.615879 33 H 8.582984 8.574731 6.019129 4.937609 6.382434 34 H 9.932634 9.522235 7.321037 6.298553 7.444943 35 H 9.947677 9.363158 7.643237 6.737454 7.792884 36 H 8.651803 8.245214 6.798091 6.009201 7.183285 37 H 6.663792 7.060978 5.221183 4.474603 6.098611 21 22 23 24 25 21 H 0.000000 22 O 4.235915 0.000000 23 H 3.386145 3.064465 0.000000 24 H 3.691710 3.176841 1.752670 0.000000 25 H 5.479707 2.489936 2.571723 3.041566 0.000000 26 C 6.149363 5.243093 3.148304 2.907952 3.492720 27 C 7.111248 5.977803 4.328677 3.602830 4.320615 28 C 7.633524 7.079360 5.236390 4.348960 5.632510 29 C 7.306686 7.524155 5.239870 4.521468 6.214018 30 C 6.379776 6.966998 4.320978 3.992147 5.679044 31 C 5.746824 5.842535 3.160913 3.160664 4.378388 32 H 5.243292 5.680539 2.731187 3.287762 4.309486 33 H 6.407279 7.596897 4.775673 4.615785 6.457193 34 H 7.978784 8.489770 6.202237 5.414749 7.281774 35 H 8.508755 7.779866 6.199046 5.158261 6.384972 36 H 7.675285 5.934946 4.812572 4.023034 4.215242 37 H 5.664898 4.427655 2.320441 3.233433 2.398151 26 27 28 29 30 26 C 0.000000 27 C 1.404324 0.000000 28 C 2.439046 1.395622 0.000000 29 C 2.828325 2.422002 1.395845 0.000000 30 C 2.442397 2.783831 2.408187 1.395061 0.000000 31 C 1.403158 2.401227 2.776980 2.417733 1.395837 32 H 2.153687 3.389701 3.865038 3.399258 2.149934 33 H 3.421089 3.870977 3.397155 2.157044 1.087227 34 H 3.915107 3.407786 2.159128 1.086784 2.158913 35 H 3.417798 2.151256 1.087153 2.156308 3.396114 36 H 2.160272 1.085721 2.143950 3.397774 3.869360 37 H 2.114600 3.409829 4.545033 4.764871 3.944212 31 32 33 34 35 31 C 0.000000 32 H 1.088160 0.000000 33 H 2.153432 2.469254 0.000000 34 H 3.405000 4.298243 2.491144 0.000000 35 H 3.864083 4.952131 4.299977 2.488995 0.000000 36 H 3.391864 4.296141 4.956507 4.293606 2.459034 37 H 2.553656 2.285499 4.606016 5.828139 5.508201 36 37 36 H 0.000000 37 H 3.798283 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119799 -1.262328 -0.882957 2 6 0 -1.840867 -2.620306 -0.969539 3 1 0 -2.728110 -2.546017 -1.607709 4 1 0 -1.175314 -3.379393 -1.397117 5 1 0 -2.170129 -2.984465 0.008673 6 6 0 0.247411 -1.378744 -0.133956 7 6 0 0.142404 -1.806147 1.337587 8 1 0 1.145745 -1.958689 1.743545 9 1 0 -0.364042 -1.045701 1.943678 10 1 0 -0.405378 -2.748161 1.449320 11 6 0 1.054155 -0.074184 -0.266062 12 6 0 2.553291 -0.264268 -0.004027 13 7 0 3.335857 0.868606 0.040588 14 6 0 4.766396 0.731117 0.271182 15 1 0 4.988269 -0.320732 0.443999 16 1 0 5.335720 1.086551 -0.598887 17 1 0 5.070640 1.322470 1.145008 18 6 0 2.878070 2.226999 -0.192138 19 1 0 1.806203 2.261995 -0.376710 20 1 0 3.098247 2.862481 0.677008 21 1 0 3.390100 2.661712 -1.062589 22 8 0 3.039694 -1.383187 0.145296 23 1 0 0.940283 0.334314 -1.280753 24 1 0 0.642502 0.684524 0.410558 25 1 0 0.814013 -2.157799 -0.658510 26 6 0 -2.031810 -0.154331 -0.364400 27 6 0 -2.801921 -0.297169 0.801213 28 6 0 -3.623282 0.735669 1.255496 29 6 0 -3.699301 1.938545 0.551441 30 6 0 -2.948655 2.095656 -0.613910 31 6 0 -2.128699 1.058951 -1.062548 32 1 0 -1.557804 1.188907 -1.979762 33 1 0 -3.005958 3.022081 -1.180052 34 1 0 -4.342258 2.740908 0.903466 35 1 0 -4.208933 0.597017 2.160864 36 1 0 -2.767474 -1.227274 1.360236 37 1 0 -0.859226 -0.986250 -1.915042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8283007 0.2875249 0.2399132 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1102.5307967157 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 -0.000008 0.000085 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -676.130672581 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006370 0.000027779 0.000012045 2 6 0.000008783 -0.000003543 -0.000011547 3 1 0.000011824 0.000011523 -0.000007591 4 1 0.000009477 0.000010280 0.000000777 5 1 0.000019437 0.000021634 -0.000011870 6 6 0.000001114 0.000006502 -0.000002236 7 6 -0.000001954 -0.000007971 0.000022464 8 1 0.000004904 -0.000000656 0.000014912 9 1 0.000003166 0.000001956 -0.000000208 10 1 0.000006842 0.000014466 -0.000015305 11 6 0.000016287 -0.000020790 0.000019089 12 6 0.000068143 0.000038100 0.000035895 13 7 -0.000076838 -0.000035169 -0.000024616 14 6 -0.000007644 0.000036618 0.000000296 15 1 -0.000004703 -0.000002892 0.000017729 16 1 0.000001578 -0.000018541 0.000010177 17 1 -0.000019591 -0.000008398 0.000014887 18 6 0.000032303 0.000004659 -0.000026584 19 1 -0.000020812 -0.000007508 -0.000021890 20 1 -0.000014826 -0.000002353 0.000009097 21 1 -0.000005852 -0.000011471 -0.000008700 22 8 -0.000049212 -0.000005916 -0.000001862 23 1 0.000002249 -0.000002664 -0.000002151 24 1 -0.000000676 0.000008702 0.000038378 25 1 0.000014598 0.000004463 0.000001901 26 6 0.000005870 -0.000013600 -0.000012024 27 6 -0.000016273 -0.000012595 0.000015663 28 6 -0.000002584 -0.000011782 -0.000006302 29 6 -0.000001196 -0.000003602 -0.000003436 30 6 0.000004515 -0.000007853 -0.000004840 31 6 -0.000007155 0.000004921 -0.000015095 32 1 -0.000004693 -0.000005633 -0.000007236 33 1 -0.000005092 -0.000013766 -0.000011371 34 1 -0.000004730 -0.000003853 -0.000005762 35 1 0.000005571 -0.000000085 0.000000756 36 1 0.000017096 -0.000000185 -0.000006068 37 1 0.000003704 0.000009224 -0.000007373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076838 RMS 0.000017338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000099024 RMS 0.000017168 Search for a local minimum. Step number 18 out of a maximum of 201 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 8 11 10 12 13 14 15 16 17 18 DE= -5.74D-07 DEPred=-7.07D-07 R= 8.12D-01 Trust test= 8.12D-01 RLast= 1.69D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 0 1 1 -1 -1 1 0 -1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00117 0.00208 0.00226 0.00232 0.00240 Eigenvalues --- 0.00312 0.00426 0.00626 0.00699 0.01308 Eigenvalues --- 0.01596 0.01762 0.01765 0.01765 0.01767 Eigenvalues --- 0.01769 0.01785 0.01828 0.01883 0.03337 Eigenvalues --- 0.03694 0.04364 0.04408 0.04864 0.05052 Eigenvalues --- 0.05094 0.05303 0.05390 0.05449 0.05542 Eigenvalues --- 0.05598 0.05673 0.06737 0.07058 0.07086 Eigenvalues --- 0.07254 0.09429 0.12769 0.14893 0.15176 Eigenvalues --- 0.15780 0.15931 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16010 0.16017 0.16027 Eigenvalues --- 0.16062 0.16081 0.16168 0.16207 0.16378 Eigenvalues --- 0.18004 0.18447 0.19134 0.20583 0.21986 Eigenvalues --- 0.22028 0.22861 0.23762 0.24121 0.24983 Eigenvalues --- 0.25579 0.27438 0.28089 0.28516 0.28776 Eigenvalues --- 0.29136 0.30041 0.30635 0.31306 0.32073 Eigenvalues --- 0.33656 0.34584 0.34628 0.34726 0.34784 Eigenvalues --- 0.34799 0.34808 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.34822 Eigenvalues --- 0.34832 0.34891 0.35019 0.35080 0.35395 Eigenvalues --- 0.35619 0.36594 0.38257 0.39981 0.40729 Eigenvalues --- 0.41841 0.41923 0.42365 0.49499 0.80346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.05355890D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85473 0.28727 -0.08607 -0.03856 -0.01737 Iteration 1 RMS(Cart)= 0.00204548 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91014 0.00000 0.00000 -0.00007 -0.00007 2.91007 R2 2.95416 0.00000 -0.00011 0.00009 -0.00002 2.95413 R3 2.88350 0.00003 0.00000 0.00007 0.00007 2.88358 R4 2.07811 0.00001 -0.00001 -0.00001 -0.00002 2.07810 R5 2.07007 0.00000 -0.00001 -0.00001 -0.00002 2.07006 R6 2.07181 0.00001 -0.00001 0.00000 0.00000 2.07181 R7 2.06830 -0.00002 0.00002 -0.00005 -0.00003 2.06827 R8 2.90252 0.00001 0.00005 0.00009 0.00014 2.90266 R9 2.90930 0.00000 0.00003 0.00005 0.00008 2.90938 R10 2.07278 0.00000 0.00001 -0.00002 -0.00002 2.07276 R11 2.06557 0.00000 -0.00001 -0.00001 -0.00002 2.06555 R12 2.07191 0.00000 0.00000 -0.00003 -0.00003 2.07189 R13 2.07004 -0.00002 0.00002 -0.00004 -0.00002 2.07002 R14 2.89825 0.00004 0.00006 0.00009 0.00015 2.89840 R15 2.07821 0.00000 -0.00003 0.00000 -0.00003 2.07818 R16 2.07260 -0.00002 0.00005 -0.00005 0.00000 2.07260 R17 2.60330 0.00009 0.00000 0.00021 0.00021 2.60352 R18 2.32280 0.00003 -0.00002 0.00005 0.00002 2.32282 R19 2.75052 0.00000 -0.00001 0.00002 0.00002 2.75054 R20 2.74431 0.00006 0.00003 0.00007 0.00010 2.74441 R21 2.05753 0.00001 0.00001 0.00000 0.00001 2.05753 R22 2.07654 -0.00001 0.00000 -0.00006 -0.00007 2.07647 R23 2.07512 0.00001 0.00000 0.00005 0.00005 2.07517 R24 2.05641 -0.00002 -0.00003 0.00000 -0.00002 2.05639 R25 2.07675 0.00000 0.00000 -0.00002 -0.00002 2.07673 R26 2.07770 0.00000 0.00000 0.00002 0.00002 2.07772 R27 2.65379 0.00003 0.00000 0.00002 0.00002 2.65381 R28 2.65158 0.00000 0.00000 0.00004 0.00004 2.65162 R29 2.63734 0.00001 -0.00001 0.00005 0.00004 2.63739 R30 2.05172 -0.00001 0.00001 -0.00001 -0.00001 2.05171 R31 2.63777 0.00000 0.00001 -0.00001 0.00000 2.63776 R32 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R33 2.63628 0.00000 0.00003 0.00000 0.00003 2.63631 R34 2.05372 0.00000 0.00000 0.00000 0.00000 2.05373 R35 2.63775 0.00001 0.00000 -0.00001 -0.00001 2.63774 R36 2.05456 0.00000 0.00000 0.00000 0.00000 2.05456 R37 2.05633 0.00000 0.00001 0.00000 0.00001 2.05633 A1 1.95064 0.00002 -0.00009 0.00018 0.00008 1.95073 A2 1.96012 0.00001 0.00003 0.00013 0.00017 1.96029 A3 1.85413 -0.00001 -0.00002 0.00011 0.00009 1.85422 A4 1.99762 -0.00003 -0.00001 -0.00039 -0.00040 1.99721 A5 1.83499 0.00000 0.00004 -0.00002 0.00001 1.83500 A6 1.85280 0.00001 0.00007 0.00000 0.00008 1.85288 A7 1.93071 0.00000 0.00000 0.00006 0.00005 1.93076 A8 1.92647 0.00001 -0.00003 0.00000 -0.00003 1.92645 A9 1.96493 0.00000 -0.00006 0.00002 -0.00004 1.96489 A10 1.88750 -0.00001 0.00003 -0.00001 0.00002 1.88752 A11 1.87505 0.00000 0.00004 -0.00002 0.00002 1.87507 A12 1.87635 0.00000 0.00002 -0.00005 -0.00002 1.87633 A13 2.00420 0.00001 -0.00006 0.00007 0.00001 2.00421 A14 1.93273 -0.00002 0.00002 -0.00020 -0.00019 1.93254 A15 1.84995 0.00000 -0.00002 0.00018 0.00016 1.85011 A16 1.93246 0.00001 0.00006 -0.00013 -0.00008 1.93238 A17 1.87114 0.00000 -0.00001 0.00004 0.00003 1.87117 A18 1.86515 0.00001 0.00002 0.00008 0.00010 1.86525 A19 1.90912 0.00001 -0.00002 0.00000 -0.00002 1.90910 A20 1.94786 0.00000 0.00003 -0.00003 0.00000 1.94786 A21 1.95111 -0.00001 0.00001 -0.00002 -0.00001 1.95110 A22 1.89177 0.00000 0.00003 0.00005 0.00008 1.89185 A23 1.87667 0.00000 -0.00003 -0.00004 -0.00007 1.87660 A24 1.88502 0.00001 -0.00002 0.00004 0.00002 1.88504 A25 1.97418 0.00003 0.00001 0.00017 0.00018 1.97435 A26 1.91736 -0.00001 0.00000 0.00009 0.00009 1.91745 A27 1.91406 -0.00003 0.00006 -0.00021 -0.00015 1.91391 A28 1.88062 -0.00001 0.00000 0.00000 0.00000 1.88062 A29 1.92539 0.00001 -0.00005 -0.00002 -0.00007 1.92532 A30 1.84771 0.00001 -0.00003 -0.00003 -0.00006 1.84765 A31 2.04753 0.00010 0.00009 0.00002 0.00011 2.04764 A32 2.11809 -0.00001 0.00000 0.00011 0.00010 2.11819 A33 2.11748 -0.00009 -0.00009 -0.00012 -0.00021 2.11727 A34 2.07804 -0.00006 -0.00009 -0.00004 -0.00013 2.07791 A35 2.19562 0.00007 0.00009 -0.00006 0.00003 2.19565 A36 2.00818 -0.00002 -0.00002 -0.00001 -0.00003 2.00815 A37 1.89303 -0.00001 -0.00002 -0.00005 -0.00007 1.89296 A38 1.93181 -0.00001 -0.00001 -0.00021 -0.00022 1.93159 A39 1.92571 0.00001 0.00003 0.00015 0.00018 1.92589 A40 1.90983 0.00001 0.00000 0.00023 0.00023 1.91006 A41 1.91504 0.00000 -0.00001 -0.00014 -0.00015 1.91488 A42 1.88845 0.00000 0.00001 0.00002 0.00003 1.88848 A43 1.94740 0.00002 0.00007 -0.00002 0.00006 1.94745 A44 1.92943 -0.00001 -0.00002 -0.00018 -0.00020 1.92923 A45 1.92827 0.00001 -0.00001 0.00022 0.00021 1.92848 A46 1.88903 -0.00001 -0.00003 -0.00010 -0.00013 1.88890 A47 1.88780 -0.00001 -0.00001 0.00009 0.00008 1.88787 A48 1.87989 -0.00001 -0.00002 0.00000 -0.00002 1.87988 A49 2.13647 0.00002 0.00001 0.00004 0.00005 2.13652 A50 2.09446 -0.00002 0.00000 -0.00008 -0.00008 2.09437 A51 2.05224 0.00000 0.00000 0.00004 0.00003 2.05227 A52 2.11489 0.00000 0.00002 -0.00004 -0.00002 2.11487 A53 2.09105 0.00001 -0.00002 0.00001 0.00000 2.09105 A54 2.07723 -0.00001 0.00000 0.00003 0.00002 2.07725 A55 2.10089 0.00000 -0.00001 -0.00001 -0.00002 2.10087 A56 2.08717 0.00000 -0.00001 0.00002 0.00001 2.08719 A57 2.09511 0.00000 0.00002 -0.00002 0.00000 2.09511 A58 2.08184 0.00000 0.00000 0.00004 0.00003 2.08187 A59 2.10025 0.00000 0.00000 0.00001 0.00001 2.10026 A60 2.10106 0.00000 0.00001 -0.00005 -0.00004 2.10102 A61 2.09546 0.00000 0.00001 -0.00001 0.00000 2.09546 A62 2.09738 -0.00001 0.00002 -0.00006 -0.00004 2.09734 A63 2.09031 0.00000 -0.00002 0.00007 0.00005 2.09036 A64 2.12099 0.00000 0.00000 -0.00002 -0.00002 2.12097 A65 2.07880 0.00000 0.00002 -0.00008 -0.00006 2.07874 A66 2.08336 0.00000 -0.00002 0.00010 0.00008 2.08344 D1 -3.01223 0.00000 -0.00039 0.00049 0.00010 -3.01213 D2 -0.92387 0.00000 -0.00037 0.00051 0.00014 -0.92373 D3 1.17290 0.00000 -0.00040 0.00047 0.00006 1.17296 D4 0.99835 0.00001 -0.00032 0.00076 0.00045 0.99880 D5 3.08671 0.00001 -0.00030 0.00078 0.00048 3.08720 D6 -1.09971 0.00001 -0.00033 0.00074 0.00041 -1.09930 D7 -1.01997 0.00000 -0.00041 0.00062 0.00021 -1.01976 D8 1.06839 0.00000 -0.00039 0.00064 0.00025 1.06864 D9 -3.11803 0.00000 -0.00042 0.00059 0.00017 -3.11786 D10 -1.10409 -0.00001 0.00027 -0.00055 -0.00027 -1.10436 D11 2.97465 -0.00001 0.00024 -0.00025 -0.00001 2.97464 D12 0.95799 -0.00001 0.00021 -0.00034 -0.00012 0.95786 D13 1.14895 0.00000 0.00022 -0.00054 -0.00032 1.14863 D14 -1.05549 0.00000 0.00018 -0.00024 -0.00006 -1.05555 D15 -3.07215 0.00001 0.00016 -0.00033 -0.00017 -3.07233 D16 -3.10815 0.00000 0.00033 -0.00075 -0.00043 -3.10858 D17 0.97059 0.00000 0.00029 -0.00045 -0.00017 0.97042 D18 -1.04607 0.00000 0.00027 -0.00054 -0.00028 -1.04635 D19 0.87068 0.00001 0.00037 -0.00063 -0.00026 0.87042 D20 -2.26468 0.00000 0.00016 -0.00041 -0.00025 -2.26492 D21 -1.37762 -0.00001 0.00048 -0.00065 -0.00017 -1.37779 D22 1.77021 -0.00001 0.00028 -0.00044 -0.00015 1.77006 D23 2.88981 0.00000 0.00040 -0.00042 -0.00002 2.88979 D24 -0.24555 0.00000 0.00020 -0.00020 0.00000 -0.24555 D25 3.04083 0.00001 -0.00054 0.00094 0.00041 3.04123 D26 -1.14906 0.00001 -0.00050 0.00099 0.00050 -1.14856 D27 0.96430 0.00001 -0.00049 0.00101 0.00051 0.96481 D28 -1.03778 -0.00001 -0.00052 0.00061 0.00009 -1.03769 D29 1.05553 -0.00001 -0.00048 0.00066 0.00018 1.05571 D30 -3.11431 -0.00001 -0.00047 0.00067 0.00020 -3.11411 D31 0.99073 0.00000 -0.00047 0.00066 0.00018 0.99091 D32 3.08403 0.00000 -0.00043 0.00070 0.00027 3.08431 D33 -1.08580 0.00000 -0.00043 0.00072 0.00029 -1.08551 D34 -2.78813 0.00001 0.00049 0.00077 0.00126 -2.78687 D35 -0.68613 0.00001 0.00049 0.00095 0.00144 -0.68468 D36 1.33777 0.00000 0.00050 0.00084 0.00134 1.33911 D37 1.25124 0.00001 0.00052 0.00095 0.00146 1.25270 D38 -2.92994 0.00001 0.00052 0.00112 0.00164 -2.92829 D39 -0.90604 0.00000 0.00053 0.00101 0.00154 -0.90450 D40 -0.78097 0.00000 0.00049 0.00092 0.00141 -0.77956 D41 1.32103 0.00000 0.00049 0.00110 0.00159 1.32263 D42 -2.93825 -0.00001 0.00050 0.00099 0.00149 -2.93677 D43 -3.02467 0.00000 -0.00082 -0.00130 -0.00212 -3.02679 D44 0.13078 -0.00001 -0.00062 -0.00198 -0.00260 0.12818 D45 1.13571 0.00000 -0.00082 -0.00152 -0.00234 1.13337 D46 -1.99203 -0.00001 -0.00063 -0.00220 -0.00283 -1.99485 D47 -0.87364 -0.00001 -0.00077 -0.00147 -0.00224 -0.87587 D48 2.28182 -0.00002 -0.00057 -0.00215 -0.00272 2.27909 D49 -3.12909 0.00000 0.00045 0.00127 0.00172 -3.12737 D50 -0.04632 -0.00001 0.00018 -0.00103 -0.00085 -0.04718 D51 -0.00135 0.00001 0.00026 0.00195 0.00221 0.00086 D52 3.08141 0.00000 -0.00001 -0.00035 -0.00037 3.08105 D53 -0.06450 0.00000 0.00012 0.00184 0.00196 -0.06254 D54 2.03086 0.00000 0.00010 0.00197 0.00207 2.03293 D55 -2.16256 0.00000 0.00013 0.00195 0.00208 -2.16048 D56 3.12976 0.00000 0.00036 0.00390 0.00427 3.13403 D57 -1.05806 0.00001 0.00034 0.00403 0.00437 -1.05369 D58 1.03169 0.00001 0.00037 0.00402 0.00439 1.03608 D59 0.03733 0.00001 0.00018 0.00273 0.00291 0.04025 D60 2.14049 0.00001 0.00018 0.00247 0.00265 2.14314 D61 -2.06348 0.00000 0.00014 0.00249 0.00263 -2.06084 D62 3.12216 0.00000 -0.00009 0.00051 0.00042 3.12259 D63 -1.05786 0.00000 -0.00008 0.00024 0.00016 -1.05771 D64 1.02135 -0.00001 -0.00012 0.00026 0.00014 1.02150 D65 3.13665 0.00000 -0.00003 0.00001 -0.00002 3.13662 D66 -0.01200 0.00000 0.00002 -0.00010 -0.00008 -0.01208 D67 -0.01104 0.00000 0.00016 -0.00020 -0.00004 -0.01108 D68 3.12350 0.00000 0.00021 -0.00031 -0.00010 3.12340 D69 -3.13693 0.00000 -0.00005 0.00007 0.00002 -3.13691 D70 0.01497 0.00000 0.00016 -0.00024 -0.00008 0.01489 D71 0.01061 0.00000 -0.00024 0.00028 0.00004 0.01064 D72 -3.12068 0.00000 -0.00003 -0.00003 -0.00006 -3.12075 D73 0.00409 0.00000 0.00001 0.00000 0.00002 0.00411 D74 3.14099 0.00000 0.00008 -0.00014 -0.00006 3.14094 D75 -3.13051 0.00000 -0.00004 0.00011 0.00007 -3.13043 D76 0.00640 0.00000 0.00003 -0.00003 0.00000 0.00640 D77 0.00369 0.00000 -0.00012 0.00013 0.00001 0.00370 D78 3.13714 0.00000 0.00004 -0.00012 -0.00007 3.13707 D79 -3.13319 0.00000 -0.00018 0.00027 0.00009 -3.13311 D80 0.00026 0.00000 -0.00002 0.00002 0.00000 0.00026 D81 -0.00415 0.00000 0.00004 -0.00006 -0.00002 -0.00416 D82 3.12891 0.00000 0.00002 -0.00002 0.00000 3.12890 D83 -3.13759 0.00000 -0.00012 0.00019 0.00007 -3.13752 D84 -0.00454 0.00000 -0.00014 0.00023 0.00009 -0.00446 D85 -0.00317 0.00000 0.00014 -0.00015 -0.00001 -0.00317 D86 3.12810 0.00000 -0.00007 0.00016 0.00009 3.12819 D87 -3.13625 0.00000 0.00017 -0.00019 -0.00002 -3.13627 D88 -0.00499 0.00000 -0.00004 0.00012 0.00007 -0.00491 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007645 0.001800 NO RMS Displacement 0.002045 0.001200 NO Predicted change in Energy=-2.527575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043296 -0.103285 -0.119435 2 6 0 0.101270 0.192629 1.384881 3 1 0 1.148218 0.388612 1.640714 4 1 0 -0.488183 1.075577 1.658636 5 1 0 -0.239416 -0.637782 2.011172 6 6 0 -1.543015 -0.203187 -0.549134 7 6 0 -2.325787 -1.352542 0.103252 8 1 0 -3.379698 -1.278669 -0.177023 9 1 0 -1.949886 -2.330839 -0.218797 10 1 0 -2.271688 -1.312213 1.196580 11 6 0 -1.667774 -0.260749 -2.082568 12 6 0 -3.060771 0.133932 -2.588760 13 7 0 -3.311618 -0.020228 -3.934652 14 6 0 -4.615309 0.359549 -4.458769 15 1 0 -5.244115 0.671094 -3.626286 16 1 0 -4.519375 1.187741 -5.174521 17 1 0 -5.080583 -0.489505 -4.976957 18 6 0 -2.356202 -0.472358 -4.930580 19 1 0 -1.397555 -0.723041 -4.480780 20 1 0 -2.734736 -1.362820 -5.451635 21 1 0 -2.187021 0.309713 -5.684638 22 8 0 -3.914579 0.583316 -1.827209 23 1 0 -0.938130 0.421399 -2.542666 24 1 0 -1.404312 -1.264758 -2.436774 25 1 0 -2.013094 0.733833 -0.226457 26 6 0 0.820377 -1.280056 -0.564094 27 6 0 0.818195 -2.512297 0.109505 28 6 0 1.614452 -3.573636 -0.323348 29 6 0 2.438631 -3.427763 -1.440411 30 6 0 2.461264 -2.207987 -2.117071 31 6 0 1.662046 -1.150639 -1.679332 32 1 0 1.697871 -0.200152 -2.207907 33 1 0 3.106713 -2.074744 -2.981771 34 1 0 3.061593 -4.253247 -1.774473 35 1 0 1.593133 -4.516229 0.217914 36 1 0 0.193288 -2.646516 0.987149 37 1 0 0.347967 0.779582 -0.645512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539945 0.000000 3 H 2.181695 1.095427 0.000000 4 H 2.179261 1.096355 1.774838 0.000000 5 H 2.205365 1.094481 1.765290 1.766851 0.000000 6 C 1.563259 2.569194 3.519715 2.760825 2.905755 7 C 2.611513 3.149719 4.179010 3.419323 2.916160 8 H 3.537856 4.089180 5.156163 4.156077 3.880761 9 H 2.933761 3.625867 4.522327 4.155117 3.280992 10 H 2.856420 2.816191 3.845233 3.015945 2.290971 11 C 2.552961 3.918962 4.713205 4.144129 4.352133 12 C 3.906276 5.078559 5.972344 5.054233 5.451143 13 N 5.024411 6.323808 7.151363 6.360617 6.721058 14 C 6.320391 7.511473 8.391828 7.414075 7.874214 15 H 6.320300 7.342606 8.287521 7.121299 7.651216 16 H 6.874294 8.084946 8.899867 7.934426 8.560652 17 H 7.008491 8.233461 9.130313 8.220141 8.502519 18 C 5.350968 6.809289 7.496941 7.021635 7.259206 19 H 4.608627 6.122982 6.722308 6.461766 6.594998 20 H 6.104313 7.563088 8.273226 7.845300 7.902265 21 H 5.978094 7.431560 8.049275 7.576033 7.994774 22 O 4.286578 5.157248 6.139733 4.912599 5.452621 23 H 2.635919 4.069191 4.674890 4.275669 4.727315 24 H 2.927703 4.358417 5.086743 4.805085 4.640507 25 H 2.142971 2.712904 3.687736 2.448615 3.167688 26 C 1.525923 2.546452 2.784440 3.493116 2.857914 27 C 2.568641 3.075254 3.296785 4.120591 2.872052 28 C 3.851369 4.403693 4.446833 5.473985 4.184023 29 C 4.353974 5.152938 5.071806 6.200839 5.183566 30 C 3.833163 4.857591 4.752616 5.808355 5.177026 31 C 2.537404 3.691855 3.695405 4.552093 4.183109 32 H 2.720801 3.951144 3.932003 4.621306 4.663178 33 H 4.690647 5.765528 5.592065 6.661920 6.179880 34 H 5.440741 6.205710 6.072179 7.265226 6.188647 35 H 4.718663 5.075511 5.126380 6.138066 4.649340 36 H 2.783617 2.868344 3.248236 3.843081 2.295837 37 H 1.099681 2.127879 2.453587 2.468979 3.067883 6 7 8 9 10 6 C 0.000000 7 C 1.536020 0.000000 8 H 2.160679 1.093041 0.000000 9 H 2.191249 1.096395 1.775716 0.000000 10 H 2.192811 1.095409 1.765105 1.773259 0.000000 11 C 1.539577 2.530376 2.756438 2.799733 3.496155 12 C 2.564626 3.161761 2.813118 3.595259 4.128291 13 N 3.824025 4.364813 3.963343 4.582665 5.392608 14 C 5.004089 5.383790 4.748036 5.685071 6.345890 15 H 4.891970 5.149873 4.378932 5.610217 6.002405 16 H 5.673411 6.254578 5.688324 6.598627 7.203665 17 H 5.674679 5.843137 5.153170 5.985972 6.832225 18 C 4.464392 5.110295 4.928893 5.081333 6.185029 19 H 3.968532 4.719241 4.770738 4.588527 5.774396 20 H 5.176820 5.569929 5.314564 5.379186 6.664513 21 H 5.201078 6.023456 5.854849 6.074880 7.070288 22 O 2.806489 3.162039 2.544839 3.865141 3.928794 23 H 2.174894 3.474672 3.801021 3.741502 4.331945 24 H 2.170105 2.703434 3.001469 2.520635 3.735754 25 H 1.096860 2.135286 2.433149 3.065334 2.505635 26 C 2.597209 3.216979 4.217873 2.982907 3.558353 27 C 3.367656 3.351073 4.384773 2.793381 3.488454 28 C 4.623906 4.543207 5.498165 3.776239 4.746188 29 C 5.200555 5.421173 6.329906 4.685580 5.797964 30 C 4.744671 5.345790 6.224488 4.803829 5.846668 31 C 3.528092 4.372778 5.262367 4.070882 4.875576 32 H 3.640725 4.781138 5.573993 4.669316 5.346458 33 H 5.571393 6.288959 7.111531 5.767912 6.853267 34 H 6.253548 6.400297 7.272564 5.588443 6.776483 35 H 5.387590 5.037856 5.947001 4.185645 5.114719 36 H 3.368200 2.966712 3.999065 2.479344 2.810753 37 H 2.133293 3.500795 4.283850 3.890621 3.825115 11 12 13 14 15 11 C 0.000000 12 C 1.533768 0.000000 13 N 2.488030 1.377722 0.000000 14 C 3.836544 2.442218 1.455521 0.000000 15 H 4.005199 2.476287 2.075467 1.088800 0.000000 16 H 4.448587 3.150269 2.110720 1.098820 1.785834 17 H 4.480746 3.189326 2.106147 1.098131 1.788309 18 C 2.937667 2.519549 1.452279 2.453211 3.368785 19 H 2.457266 2.660908 2.110886 3.395060 4.179690 20 H 3.701836 3.246941 2.106320 2.736585 3.710215 21 H 3.683742 3.221614 2.106188 2.720629 3.703139 22 O 2.413667 1.229184 2.273576 2.732435 2.238760 23 H 1.099726 2.142514 2.786773 4.146917 4.447257 24 H 1.096772 2.173313 2.725860 4.127631 4.461676 25 H 2.133913 2.652920 4.000686 4.982377 4.690658 26 C 3.087984 4.600211 5.479162 6.885019 7.068386 27 C 4.006831 5.415675 6.294519 7.657649 7.800110 28 C 4.984284 6.382465 7.066427 8.448762 8.715910 29 C 5.225410 6.651902 7.134276 8.556418 8.977933 30 C 4.565291 6.016639 6.435531 7.883760 8.362996 31 C 3.470188 4.978171 5.576884 7.029305 7.403000 32 H 3.368523 4.785534 5.301792 6.725763 7.138771 33 H 5.186027 6.562817 6.806173 8.230245 8.814271 34 H 6.196924 7.575866 7.950009 9.349768 9.831741 35 H 5.833939 7.152639 7.843112 9.175474 9.403944 36 H 4.310289 5.577357 6.588313 7.862382 7.864837 37 H 2.685261 3.976502 4.985048 6.273075 6.337837 16 17 18 19 20 16 H 0.000000 17 H 1.779646 0.000000 18 C 2.737654 2.724830 0.000000 19 H 3.725335 3.723631 1.088194 0.000000 20 H 3.125234 2.547743 1.098959 1.771985 0.000000 21 H 2.543821 3.084195 1.099482 1.771754 1.775288 22 O 3.454794 3.525822 3.629587 3.883738 4.279713 23 H 4.509906 4.890341 2.917509 2.297194 3.856596 24 H 4.818052 4.535252 2.784432 2.114584 3.296822 25 H 5.565143 5.785611 4.868408 4.538793 5.676197 26 C 7.473888 7.410780 5.459783 4.535407 6.044315 27 C 8.372625 8.047320 6.296078 5.402009 6.698574 28 C 9.155786 8.717307 6.827196 5.872165 7.078310 29 C 9.146600 8.813574 6.626169 5.592467 6.864229 30 C 8.343158 8.246913 5.842621 4.762632 6.231536 31 C 7.476251 7.534884 5.213156 4.170385 5.797153 32 H 7.027175 7.327947 4.891068 3.875697 5.614408 33 H 8.579579 8.574705 6.017386 4.935844 6.381974 34 H 9.931553 9.524530 7.321792 6.298448 7.448055 35 H 9.948687 9.366946 7.645726 6.738710 7.798604 36 H 8.653143 8.248452 6.800468 6.010722 7.188820 37 H 6.661046 7.059827 5.219357 4.473702 6.098505 21 22 23 24 25 21 H 0.000000 22 O 4.235454 0.000000 23 H 3.382926 3.065510 0.000000 24 H 3.693266 3.176223 1.752617 0.000000 25 H 5.477396 2.490122 2.572545 3.041461 0.000000 26 C 6.147502 5.242845 3.146751 2.907990 3.492607 27 C 7.111059 5.977695 4.327270 3.602697 4.320466 28 C 7.633809 7.078986 5.234631 4.348612 5.632297 29 C 7.306083 7.523407 5.237703 4.521011 6.213729 30 C 6.377531 6.966116 4.318643 3.991812 5.678785 31 C 5.743729 5.841851 3.158729 3.160584 4.378212 32 H 5.238321 5.679644 2.728899 3.287751 4.309261 33 H 6.404276 7.595844 4.773290 4.615458 6.456956 34 H 7.978593 8.488940 6.200018 5.414242 7.281467 35 H 8.509959 7.779639 6.197440 5.157917 6.384786 36 H 7.675799 5.935233 4.811632 4.023037 4.215177 37 H 5.660365 4.427667 2.319814 3.233949 2.398397 26 27 28 29 30 26 C 0.000000 27 C 1.404336 0.000000 28 C 2.439062 1.395646 0.000000 29 C 2.828308 2.422010 1.395844 0.000000 30 C 2.442397 2.783868 2.408221 1.395075 0.000000 31 C 1.403179 2.401278 2.777026 2.417739 1.395832 32 H 2.153673 3.389727 3.865090 3.399301 2.149982 33 H 3.421115 3.871015 3.397166 2.157032 1.087228 34 H 3.915090 3.407802 2.159132 1.086785 2.158902 35 H 3.417822 2.151284 1.087152 2.156309 3.396143 36 H 2.160280 1.085717 2.143983 3.397788 3.869393 37 H 2.114688 3.409931 4.545138 4.764923 3.944246 31 32 33 34 35 31 C 0.000000 32 H 1.088164 0.000000 33 H 2.153458 2.469372 0.000000 34 H 3.404990 4.298277 2.491081 0.000000 35 H 3.864128 4.952181 4.299972 2.489003 0.000000 36 H 3.391904 4.296143 4.956541 4.293636 2.459089 37 H 2.553691 2.285432 4.606079 5.828180 5.508317 36 37 36 H 0.000000 37 H 3.798375 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119488 -1.261602 -0.883945 2 6 0 -1.840669 -2.619345 -0.972614 3 1 0 -2.727179 -2.544367 -1.611708 4 1 0 -1.174725 -3.378132 -1.400112 5 1 0 -2.171048 -2.984341 0.004891 6 6 0 0.246928 -1.378847 -0.133652 7 6 0 0.140347 -1.807285 1.337551 8 1 0 1.143256 -1.959923 1.744507 9 1 0 -0.366981 -1.047382 1.943562 10 1 0 -0.407302 -2.749515 1.448016 11 6 0 1.053743 -0.074091 -0.263869 12 6 0 2.553016 -0.264391 -0.002314 13 7 0 3.336061 0.868327 0.041363 14 6 0 4.766962 0.730136 0.269319 15 1 0 4.988925 -0.322162 0.439281 16 1 0 5.334698 1.087710 -0.600867 17 1 0 5.072858 1.319243 1.144118 18 6 0 2.878887 2.226714 -0.192926 19 1 0 1.806623 2.262355 -0.374987 20 1 0 3.101567 2.863459 0.674645 21 1 0 3.389293 2.659574 -1.065267 22 8 0 3.039247 -1.383268 0.147981 23 1 0 0.939692 0.336115 -1.277832 24 1 0 0.642133 0.683480 0.414050 25 1 0 0.814078 -2.157521 -0.658161 26 6 0 -2.031559 -0.153875 -0.364804 27 6 0 -2.802805 -0.297806 0.799938 28 6 0 -3.624137 0.734867 1.254720 29 6 0 -3.698967 1.938612 0.552026 30 6 0 -2.947202 2.096805 -0.612474 31 6 0 -2.127292 1.060290 -1.061619 32 1 0 -1.555418 1.191054 -1.978114 33 1 0 -3.003623 3.023958 -1.177514 34 1 0 -4.341934 2.740826 0.904371 35 1 0 -4.210730 0.595376 2.159348 36 1 0 -2.769314 -1.228627 1.357820 37 1 0 -0.857852 -0.984417 -1.915455 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8282869 0.2875285 0.2399124 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1102.5240995756 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000204 0.000069 0.000085 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -676.130673585 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006726 -0.000020020 -0.000000473 2 6 -0.000000358 -0.000006583 -0.000013719 3 1 0.000017282 0.000010865 -0.000008420 4 1 0.000012078 0.000013474 0.000000960 5 1 0.000017959 0.000013526 -0.000002554 6 6 -0.000028307 -0.000018147 -0.000024318 7 6 0.000010626 0.000039068 0.000018667 8 1 -0.000003269 -0.000000568 0.000000482 9 1 -0.000000584 0.000001414 -0.000003910 10 1 0.000010117 0.000013523 -0.000005218 11 6 -0.000023495 0.000012310 -0.000008550 12 6 0.000011251 -0.000022854 0.000016851 13 7 0.000001437 0.000031745 0.000007818 14 6 -0.000018096 -0.000022327 0.000009685 15 1 -0.000004994 -0.000003760 0.000009335 16 1 -0.000004809 -0.000000678 0.000004046 17 1 -0.000010175 0.000001797 0.000010303 18 6 -0.000004539 -0.000021579 0.000000238 19 1 -0.000011219 -0.000013893 0.000000639 20 1 -0.000013834 0.000001024 0.000006461 21 1 -0.000007811 -0.000003794 -0.000001345 22 8 0.000008838 0.000002812 0.000013528 23 1 0.000004550 0.000002024 0.000002832 24 1 -0.000008252 0.000004197 0.000003232 25 1 0.000016567 0.000011147 0.000004159 26 6 0.000040140 0.000011803 0.000003241 27 6 -0.000000333 -0.000004718 0.000002963 28 6 -0.000007497 0.000006434 -0.000002958 29 6 0.000004910 0.000002160 -0.000004772 30 6 0.000002079 -0.000016331 -0.000003336 31 6 -0.000021915 -0.000004690 -0.000002800 32 1 0.000005166 -0.000009970 -0.000006976 33 1 -0.000006349 -0.000009934 -0.000010690 34 1 -0.000007899 -0.000005678 -0.000005674 35 1 0.000002949 -0.000000312 -0.000000086 36 1 0.000015853 -0.000002677 -0.000005280 37 1 0.000008662 0.000009187 -0.000004364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040140 RMS 0.000011945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000030974 RMS 0.000007897 Search for a local minimum. Step number 19 out of a maximum of 201 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 8 11 10 12 13 14 15 16 17 18 19 DE= -1.00D-06 DEPred=-2.53D-07 R= 3.97D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 7.1352D-01 3.7990D-02 Trust test= 3.97D+00 RLast= 1.27D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 0 1 1 -1 -1 1 0 -1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00095 0.00209 0.00229 0.00234 0.00250 Eigenvalues --- 0.00410 0.00441 0.00625 0.00706 0.01326 Eigenvalues --- 0.01619 0.01762 0.01765 0.01765 0.01768 Eigenvalues --- 0.01769 0.01787 0.01826 0.01891 0.03362 Eigenvalues --- 0.03704 0.04356 0.04512 0.04919 0.05064 Eigenvalues --- 0.05135 0.05306 0.05390 0.05482 0.05590 Eigenvalues --- 0.05624 0.05666 0.06685 0.07058 0.07087 Eigenvalues --- 0.07252 0.09412 0.12970 0.14885 0.15249 Eigenvalues --- 0.15774 0.15932 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16012 0.16018 0.16033 Eigenvalues --- 0.16065 0.16093 0.16172 0.16191 0.16394 Eigenvalues --- 0.18373 0.18546 0.19478 0.20507 0.21992 Eigenvalues --- 0.22040 0.22851 0.23855 0.24122 0.24995 Eigenvalues --- 0.25545 0.27398 0.28075 0.28622 0.28783 Eigenvalues --- 0.29257 0.30191 0.30940 0.31455 0.32798 Eigenvalues --- 0.33970 0.34597 0.34606 0.34731 0.34785 Eigenvalues --- 0.34800 0.34810 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34818 0.34829 Eigenvalues --- 0.34852 0.34900 0.35037 0.35057 0.35406 Eigenvalues --- 0.35929 0.37087 0.38255 0.39845 0.40717 Eigenvalues --- 0.41861 0.41926 0.42384 0.49149 0.80061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.75242538D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72828 0.27831 -0.00954 0.00874 -0.00580 Iteration 1 RMS(Cart)= 0.00055937 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91007 0.00000 0.00001 -0.00002 -0.00001 2.91007 R2 2.95413 0.00003 0.00001 0.00001 0.00002 2.95416 R3 2.88358 0.00002 -0.00003 0.00005 0.00002 2.88360 R4 2.07810 0.00001 0.00001 0.00002 0.00002 2.07812 R5 2.07006 0.00001 0.00001 0.00001 0.00002 2.07007 R6 2.07181 0.00001 0.00000 0.00001 0.00001 2.07182 R7 2.06827 -0.00001 0.00001 -0.00002 -0.00001 2.06826 R8 2.90266 -0.00003 -0.00004 -0.00001 -0.00005 2.90261 R9 2.90938 -0.00001 -0.00002 0.00000 -0.00002 2.90936 R10 2.07276 0.00000 0.00001 0.00000 0.00001 2.07277 R11 2.06555 0.00001 0.00001 0.00000 0.00001 2.06556 R12 2.07189 0.00000 0.00001 0.00001 0.00001 2.07190 R13 2.07002 -0.00001 0.00001 -0.00002 -0.00001 2.07001 R14 2.89840 -0.00003 -0.00004 0.00000 -0.00003 2.89837 R15 2.07818 0.00000 0.00001 0.00000 0.00001 2.07819 R16 2.07260 -0.00001 0.00000 0.00000 0.00000 2.07260 R17 2.60352 0.00000 -0.00007 0.00004 -0.00003 2.60349 R18 2.32282 0.00000 -0.00001 0.00000 -0.00002 2.32281 R19 2.75054 0.00000 -0.00001 -0.00001 -0.00003 2.75051 R20 2.74441 0.00001 -0.00003 0.00004 0.00001 2.74442 R21 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R22 2.07647 0.00000 0.00002 -0.00002 0.00000 2.07647 R23 2.07517 0.00000 -0.00001 0.00002 0.00001 2.07518 R24 2.05639 0.00000 0.00001 -0.00002 -0.00001 2.05638 R25 2.07673 -0.00001 0.00001 -0.00001 -0.00001 2.07672 R26 2.07772 0.00000 0.00000 0.00002 0.00002 2.07774 R27 2.65381 0.00001 -0.00001 0.00002 0.00000 2.65382 R28 2.65162 -0.00001 -0.00001 -0.00001 -0.00002 2.65160 R29 2.63739 0.00000 -0.00002 0.00000 -0.00002 2.63737 R30 2.05171 -0.00001 0.00000 -0.00002 -0.00001 2.05170 R31 2.63776 0.00000 0.00000 -0.00001 -0.00001 2.63775 R32 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R33 2.63631 -0.00001 -0.00001 -0.00002 -0.00003 2.63628 R34 2.05373 0.00000 0.00000 0.00000 0.00000 2.05372 R35 2.63774 0.00001 0.00000 0.00000 0.00000 2.63774 R36 2.05456 0.00000 0.00000 0.00000 0.00000 2.05456 R37 2.05633 -0.00001 0.00000 -0.00001 -0.00001 2.05632 A1 1.95073 -0.00001 -0.00003 0.00001 -0.00002 1.95071 A2 1.96029 -0.00002 -0.00006 0.00006 -0.00001 1.96028 A3 1.85422 0.00000 -0.00002 -0.00006 -0.00008 1.85414 A4 1.99721 0.00003 0.00014 -0.00001 0.00013 1.99734 A5 1.83500 -0.00001 -0.00001 -0.00002 -0.00003 1.83497 A6 1.85288 0.00000 -0.00002 0.00002 -0.00001 1.85287 A7 1.93076 0.00000 -0.00001 0.00000 -0.00001 1.93075 A8 1.92645 0.00001 0.00001 0.00002 0.00002 1.92647 A9 1.96489 0.00001 0.00001 0.00003 0.00004 1.96493 A10 1.88752 0.00000 0.00000 -0.00004 -0.00004 1.88748 A11 1.87507 0.00000 -0.00001 0.00000 -0.00001 1.87506 A12 1.87633 0.00000 0.00001 -0.00001 -0.00001 1.87632 A13 2.00421 0.00000 0.00000 -0.00002 -0.00002 2.00419 A14 1.93254 0.00002 0.00007 0.00004 0.00011 1.93265 A15 1.85011 -0.00001 -0.00005 -0.00009 -0.00014 1.84997 A16 1.93238 -0.00001 0.00002 0.00002 0.00004 1.93242 A17 1.87117 0.00000 -0.00002 0.00001 -0.00001 1.87116 A18 1.86525 0.00000 -0.00004 0.00004 0.00000 1.86525 A19 1.90910 0.00001 0.00000 0.00003 0.00003 1.90913 A20 1.94786 0.00000 0.00001 -0.00005 -0.00004 1.94782 A21 1.95110 -0.00001 0.00000 -0.00003 -0.00002 1.95107 A22 1.89185 -0.00001 -0.00002 0.00000 -0.00003 1.89182 A23 1.87660 0.00000 0.00002 0.00001 0.00003 1.87663 A24 1.88504 0.00001 0.00000 0.00004 0.00003 1.88507 A25 1.97435 -0.00003 -0.00005 0.00001 -0.00004 1.97431 A26 1.91745 0.00000 -0.00002 0.00003 0.00001 1.91746 A27 1.91391 0.00001 0.00005 -0.00006 -0.00001 1.91390 A28 1.88062 0.00002 0.00001 0.00010 0.00010 1.88072 A29 1.92532 0.00000 0.00001 -0.00008 -0.00007 1.92526 A30 1.84765 0.00000 0.00001 0.00001 0.00002 1.84767 A31 2.04764 0.00001 -0.00003 0.00007 0.00004 2.04768 A32 2.11819 -0.00002 -0.00003 0.00000 -0.00003 2.11817 A33 2.11727 0.00001 0.00006 -0.00007 -0.00001 2.11726 A34 2.07791 0.00000 0.00003 -0.00003 0.00000 2.07791 A35 2.19565 0.00000 0.00000 0.00010 0.00010 2.19575 A36 2.00815 0.00000 0.00000 -0.00003 -0.00003 2.00812 A37 1.89296 0.00000 0.00002 -0.00004 -0.00002 1.89294 A38 1.93159 0.00000 0.00006 -0.00011 -0.00005 1.93154 A39 1.92589 0.00000 -0.00004 0.00010 0.00006 1.92595 A40 1.91006 0.00000 -0.00006 0.00012 0.00005 1.91012 A41 1.91488 0.00000 0.00004 -0.00008 -0.00004 1.91485 A42 1.88848 0.00000 -0.00001 0.00000 -0.00001 1.88848 A43 1.94745 0.00000 -0.00001 0.00006 0.00005 1.94751 A44 1.92923 0.00000 0.00005 -0.00011 -0.00006 1.92916 A45 1.92848 0.00000 -0.00005 0.00011 0.00006 1.92853 A46 1.88890 0.00000 0.00003 -0.00008 -0.00004 1.88885 A47 1.88787 0.00000 -0.00002 0.00005 0.00003 1.88790 A48 1.87988 0.00000 0.00000 -0.00003 -0.00003 1.87985 A49 2.13652 0.00001 -0.00003 0.00005 0.00002 2.13654 A50 2.09437 0.00000 0.00004 -0.00004 0.00000 2.09437 A51 2.05227 -0.00001 -0.00001 -0.00001 -0.00002 2.05225 A52 2.11487 0.00000 0.00001 -0.00001 0.00000 2.11487 A53 2.09105 0.00001 -0.00001 0.00005 0.00004 2.09109 A54 2.07725 -0.00001 0.00000 -0.00004 -0.00004 2.07720 A55 2.10087 0.00000 0.00000 0.00001 0.00001 2.10088 A56 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A57 2.09511 0.00000 0.00000 -0.00001 -0.00001 2.09510 A58 2.08187 0.00000 -0.00001 0.00000 -0.00001 2.08186 A59 2.10026 0.00000 0.00000 0.00001 0.00001 2.10027 A60 2.10102 0.00000 0.00001 -0.00001 0.00000 2.10103 A61 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A62 2.09734 0.00000 0.00001 -0.00002 0.00000 2.09733 A63 2.09036 0.00000 -0.00001 0.00002 0.00000 2.09036 A64 2.12097 0.00001 0.00001 0.00001 0.00001 2.12098 A65 2.07874 0.00000 0.00002 -0.00001 0.00001 2.07875 A66 2.08344 -0.00001 -0.00002 0.00000 -0.00003 2.08341 D1 -3.01213 0.00001 0.00000 0.00042 0.00042 -3.01171 D2 -0.92373 0.00001 -0.00001 0.00038 0.00037 -0.92336 D3 1.17296 0.00002 0.00001 0.00039 0.00041 1.17336 D4 0.99880 -0.00001 -0.00011 0.00037 0.00026 0.99906 D5 3.08720 -0.00001 -0.00012 0.00033 0.00022 3.08741 D6 -1.09930 -0.00001 -0.00010 0.00035 0.00025 -1.09905 D7 -1.01976 0.00000 -0.00004 0.00036 0.00032 -1.01943 D8 1.06864 0.00000 -0.00005 0.00032 0.00028 1.06892 D9 -3.11786 0.00000 -0.00003 0.00034 0.00031 -3.11754 D10 -1.10436 0.00000 0.00004 -0.00008 -0.00005 -1.10441 D11 2.97464 0.00000 -0.00005 -0.00013 -0.00018 2.97446 D12 0.95786 0.00000 -0.00001 -0.00014 -0.00016 0.95771 D13 1.14863 0.00000 0.00004 0.00000 0.00004 1.14867 D14 -1.05555 0.00000 -0.00004 -0.00005 -0.00009 -1.05565 D15 -3.07233 0.00000 -0.00001 -0.00006 -0.00007 -3.07240 D16 -3.10858 0.00000 0.00008 0.00000 0.00008 -3.10851 D17 0.97042 0.00000 -0.00001 -0.00005 -0.00006 0.97036 D18 -1.04635 0.00000 0.00003 -0.00006 -0.00004 -1.04639 D19 0.87042 0.00000 -0.00005 -0.00002 -0.00007 0.87035 D20 -2.26492 0.00000 -0.00004 -0.00023 -0.00027 -2.26519 D21 -1.37779 0.00000 -0.00007 -0.00007 -0.00015 -1.37794 D22 1.77006 0.00000 -0.00006 -0.00029 -0.00035 1.76971 D23 2.88979 -0.00001 -0.00012 -0.00005 -0.00018 2.88961 D24 -0.24555 -0.00001 -0.00011 -0.00027 -0.00037 -0.24592 D25 3.04123 -0.00001 -0.00015 0.00004 -0.00011 3.04113 D26 -1.14856 -0.00001 -0.00017 0.00003 -0.00014 -1.14870 D27 0.96481 -0.00001 -0.00017 0.00002 -0.00015 0.96466 D28 -1.03769 0.00001 -0.00003 0.00009 0.00006 -1.03762 D29 1.05571 0.00001 -0.00006 0.00008 0.00003 1.05573 D30 -3.11411 0.00001 -0.00006 0.00008 0.00002 -3.11409 D31 0.99091 0.00000 -0.00008 0.00016 0.00008 0.99099 D32 3.08431 0.00000 -0.00010 0.00015 0.00005 3.08435 D33 -1.08551 0.00000 -0.00010 0.00014 0.00004 -1.08547 D34 -2.78687 0.00000 -0.00032 -0.00007 -0.00039 -2.78727 D35 -0.68468 0.00000 -0.00036 0.00008 -0.00028 -0.68497 D36 1.33911 0.00001 -0.00033 0.00007 -0.00027 1.33884 D37 1.25270 -0.00001 -0.00040 -0.00009 -0.00049 1.25222 D38 -2.92829 -0.00001 -0.00044 0.00006 -0.00038 -2.92867 D39 -0.90450 0.00000 -0.00041 0.00005 -0.00036 -0.90486 D40 -0.77956 -0.00001 -0.00037 -0.00014 -0.00050 -0.78006 D41 1.32263 0.00000 -0.00040 0.00001 -0.00039 1.32223 D42 -2.93677 0.00000 -0.00038 0.00000 -0.00037 -2.93714 D43 -3.02679 0.00000 0.00048 -0.00097 -0.00048 -3.02727 D44 0.12818 0.00000 0.00064 -0.00088 -0.00024 0.12794 D45 1.13337 0.00000 0.00053 -0.00108 -0.00054 1.13283 D46 -1.99485 0.00000 0.00070 -0.00099 -0.00029 -1.99514 D47 -0.87587 0.00000 0.00051 -0.00109 -0.00058 -0.87645 D48 2.27909 -0.00001 0.00067 -0.00101 -0.00033 2.27876 D49 -3.12737 0.00000 -0.00040 -0.00003 -0.00043 -3.12779 D50 -0.04718 0.00000 0.00026 0.00077 0.00103 -0.04615 D51 0.00086 0.00000 -0.00056 -0.00012 -0.00068 0.00018 D52 3.08105 0.00000 0.00010 0.00068 0.00078 3.08182 D53 -0.06254 0.00000 -0.00049 0.00108 0.00059 -0.06195 D54 2.03293 0.00000 -0.00052 0.00114 0.00062 2.03355 D55 -2.16048 0.00000 -0.00053 0.00114 0.00061 -2.15987 D56 3.13403 -0.00001 -0.00108 0.00037 -0.00072 3.13331 D57 -1.05369 -0.00001 -0.00111 0.00042 -0.00069 -1.05438 D58 1.03608 -0.00001 -0.00112 0.00042 -0.00069 1.03539 D59 0.04025 0.00000 -0.00075 0.00185 0.00111 0.04135 D60 2.14314 0.00000 -0.00068 0.00172 0.00104 2.14418 D61 -2.06084 0.00000 -0.00068 0.00168 0.00100 -2.05984 D62 3.12259 0.00001 -0.00011 0.00262 0.00251 3.12509 D63 -1.05771 0.00001 -0.00004 0.00249 0.00244 -1.05526 D64 1.02150 0.00001 -0.00004 0.00245 0.00240 1.02390 D65 3.13662 0.00000 0.00001 -0.00010 -0.00009 3.13654 D66 -0.01208 0.00000 0.00002 -0.00012 -0.00010 -0.01218 D67 -0.01108 0.00000 0.00000 0.00011 0.00011 -0.01097 D68 3.12340 0.00000 0.00000 0.00009 0.00009 3.12350 D69 -3.13691 0.00000 -0.00001 0.00005 0.00004 -3.13687 D70 0.01489 0.00000 0.00001 0.00018 0.00019 0.01508 D71 0.01064 0.00000 0.00000 -0.00015 -0.00015 0.01049 D72 -3.12075 0.00000 0.00003 -0.00003 0.00000 -3.12075 D73 0.00411 0.00000 0.00000 0.00001 0.00000 0.00411 D74 3.14094 0.00000 0.00001 -0.00005 -0.00004 3.14090 D75 -3.13043 0.00000 0.00000 0.00002 0.00002 -3.13042 D76 0.00640 0.00000 0.00001 -0.00003 -0.00002 0.00638 D77 0.00370 0.00000 0.00000 -0.00007 -0.00007 0.00363 D78 3.13707 0.00000 0.00002 0.00001 0.00003 3.13710 D79 -3.13311 0.00000 -0.00001 -0.00002 -0.00003 -3.13314 D80 0.00026 0.00000 0.00000 0.00007 0.00007 0.00033 D81 -0.00416 0.00000 0.00000 0.00003 0.00003 -0.00413 D82 3.12890 0.00000 0.00000 0.00008 0.00008 3.12898 D83 -3.13752 0.00000 -0.00002 -0.00006 -0.00008 -3.13760 D84 -0.00446 0.00000 -0.00002 -0.00001 -0.00003 -0.00449 D85 -0.00317 0.00000 0.00000 0.00009 0.00009 -0.00309 D86 3.12819 0.00000 -0.00003 -0.00004 -0.00007 3.12812 D87 -3.13627 0.00000 0.00000 0.00004 0.00004 -3.13624 D88 -0.00491 0.00000 -0.00002 -0.00009 -0.00012 -0.00503 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002871 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-7.656989D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043200 -0.103374 -0.119455 2 6 0 0.101204 0.192630 1.384855 3 1 0 1.148097 0.388911 1.640725 4 1 0 -0.488467 1.075456 1.658564 5 1 0 -0.239282 -0.637821 2.011192 6 6 0 -1.542896 -0.203109 -0.549319 7 6 0 -2.325843 -1.352338 0.103016 8 1 0 -3.379749 -1.278327 -0.177260 9 1 0 -1.950075 -2.330673 -0.219099 10 1 0 -2.271712 -1.312041 1.196336 11 6 0 -1.667667 -0.260516 -2.082747 12 6 0 -3.060799 0.133807 -2.588791 13 7 0 -3.311538 -0.019672 -3.934765 14 6 0 -4.615560 0.359311 -4.458596 15 1 0 -5.244413 0.670319 -3.625949 16 1 0 -4.520242 1.187648 -5.174261 17 1 0 -5.080421 -0.489955 -4.976818 18 6 0 -2.356325 -0.471910 -4.930844 19 1 0 -1.398172 -0.724390 -4.481013 20 1 0 -2.735854 -1.361301 -5.452993 21 1 0 -2.185856 0.310741 -5.684024 22 8 0 -3.914751 0.582593 -1.827060 23 1 0 -0.938167 0.421827 -2.542790 24 1 0 -1.404030 -1.264440 -2.437060 25 1 0 -2.012794 0.733979 -0.226560 26 6 0 0.820553 -1.280161 -0.563949 27 6 0 0.818410 -2.512347 0.109758 28 6 0 1.614665 -3.573707 -0.323022 29 6 0 2.438813 -3.427934 -1.440113 30 6 0 2.461345 -2.208256 -2.116925 31 6 0 1.662089 -1.150897 -1.679290 32 1 0 1.697906 -0.200474 -2.207970 33 1 0 3.106717 -2.075106 -2.981698 34 1 0 3.061751 -4.253448 -1.774137 35 1 0 1.593400 -4.516241 0.218344 36 1 0 0.193561 -2.646536 0.987438 37 1 0 0.348181 0.779491 -0.645472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539941 0.000000 3 H 2.181689 1.095436 0.000000 4 H 2.179279 1.096362 1.774825 0.000000 5 H 2.205388 1.094476 1.765288 1.766849 0.000000 6 C 1.563272 2.569183 3.519691 2.760669 2.905959 7 C 2.611486 3.149697 4.179085 3.419044 2.916403 8 H 3.537855 4.089126 5.156175 4.155726 3.880993 9 H 2.933762 3.625944 4.522582 4.154952 3.281274 10 H 2.856299 2.816079 3.845232 3.015586 2.291143 11 C 2.553057 3.918993 4.713229 4.144001 4.352353 12 C 3.906377 5.078541 5.972327 5.054069 5.451258 13 N 5.024502 6.323783 7.151319 6.360374 6.721255 14 C 6.320498 7.511429 8.391802 7.413866 7.874277 15 H 6.320341 7.342476 8.287414 7.121042 7.651139 16 H 6.874715 8.085161 8.900117 7.934438 8.560940 17 H 7.008353 8.233228 9.130100 8.219784 8.502398 18 C 5.351245 6.809487 7.497166 7.021647 7.259563 19 H 4.609207 6.123516 6.722990 6.462307 6.595395 20 H 6.105685 7.564375 8.274609 7.846195 7.903819 21 H 5.977198 7.430588 8.048186 7.574927 7.994077 22 O 4.286651 5.157166 6.139664 4.912424 5.452583 23 H 2.636163 4.069302 4.674974 4.275610 4.727583 24 H 2.927665 4.358419 5.086772 4.804946 4.640715 25 H 2.142879 2.712693 3.687418 2.448239 3.167762 26 C 1.525933 2.546451 2.784542 3.493141 2.857831 27 C 2.568669 3.075249 3.296946 4.120565 2.871935 28 C 3.851384 4.403714 4.447058 5.473989 4.183909 29 C 4.353989 5.152993 5.072062 6.200910 5.183476 30 C 3.833166 4.857672 4.752876 5.808483 5.176968 31 C 2.537400 3.691938 3.695632 4.552231 4.183074 32 H 2.720803 3.951250 3.932190 4.621505 4.663185 33 H 4.690643 5.765632 5.592349 6.662088 6.179842 34 H 5.440754 6.205778 6.072467 7.265308 6.188561 35 H 4.718682 5.075516 5.126595 6.138035 4.649211 36 H 2.783692 2.868333 3.248363 3.843019 2.295726 37 H 1.099692 2.127823 2.453389 2.469040 3.067857 6 7 8 9 10 6 C 0.000000 7 C 1.535993 0.000000 8 H 2.160683 1.093046 0.000000 9 H 2.191202 1.096403 1.775711 0.000000 10 H 2.192764 1.095401 1.765120 1.773279 0.000000 11 C 1.539566 2.530381 2.756455 2.799729 3.496134 12 C 2.564564 3.161425 2.812709 3.594831 4.127992 13 N 3.824001 4.364775 3.963295 4.582627 5.392554 14 C 5.004001 5.383386 4.747518 5.684554 6.345494 15 H 4.891805 5.149210 4.378087 5.609388 6.001760 16 H 5.673525 6.254324 5.687862 6.598331 7.203391 17 H 5.674426 5.842612 5.152628 5.985248 6.831727 18 C 4.464492 5.110365 4.928922 5.081395 6.185088 19 H 3.968740 4.718920 4.770302 4.587881 5.774140 20 H 5.177894 5.571124 5.315529 5.380593 6.665690 21 H 5.200254 6.022894 5.854483 6.074378 7.069663 22 O 2.806358 3.161294 2.543834 3.864273 3.928121 23 H 2.174895 3.474708 3.800997 3.741624 4.331940 24 H 2.170086 2.703599 3.001725 2.520787 3.735867 25 H 1.096863 2.135260 2.433182 3.065302 2.505567 26 C 2.597335 3.217120 4.218065 2.983098 3.558331 27 C 3.367897 3.351417 4.385171 2.793861 3.488587 28 C 4.624103 4.543522 5.498562 3.776679 4.746315 29 C 5.200675 5.421374 6.330188 4.685851 5.798009 30 C 4.744676 5.345830 6.224584 4.803890 5.846600 31 C 3.528040 4.372733 5.262363 4.070842 4.875447 32 H 3.640594 4.781004 5.573879 4.669167 5.346283 33 H 5.571332 6.288924 7.111538 5.767877 6.853155 34 H 6.253656 6.400493 7.272846 5.588704 6.776534 35 H 5.387835 5.038259 5.947504 4.186201 5.114925 36 H 3.368567 2.967246 3.999633 2.480056 2.811065 37 H 2.133288 3.500761 4.283841 3.890615 3.824996 11 12 13 14 15 11 C 0.000000 12 C 1.533750 0.000000 13 N 2.488028 1.377705 0.000000 14 C 3.836524 2.442193 1.455507 0.000000 15 H 4.005126 2.476229 2.075442 1.088800 0.000000 16 H 4.448800 3.150431 2.110673 1.098820 1.785868 17 H 4.480533 3.189142 2.106179 1.098136 1.788289 18 C 2.937787 2.519602 1.452283 2.453179 3.368752 19 H 2.457537 2.661078 2.110920 3.395069 4.179703 20 H 3.702879 3.247245 2.106276 2.735439 3.709237 21 H 3.682941 3.221382 2.106239 2.721671 3.704017 22 O 2.413626 1.229176 2.273545 2.732393 2.238682 23 H 1.099729 2.142578 2.786647 4.146980 4.447329 24 H 1.096770 2.173247 2.726014 4.127602 4.461534 25 H 2.133907 2.653046 4.000688 4.982459 4.690763 26 C 3.088311 4.600455 5.479545 6.885309 7.068524 27 C 4.007293 5.415954 6.295082 7.657957 7.800172 28 C 4.984734 6.382737 7.067059 8.449101 8.715964 29 C 5.225773 6.652158 7.134850 8.556790 8.978058 30 C 4.565480 6.016810 6.435886 7.884061 8.363137 31 C 3.470279 4.978286 5.577078 7.029520 7.403113 32 H 3.368437 4.785608 5.301795 6.725959 7.138959 33 H 5.186096 6.562921 6.806404 8.230503 8.814408 34 H 6.197269 7.576101 7.950597 9.350132 9.831839 35 H 5.834447 7.152938 7.843842 9.175836 9.403972 36 H 4.310835 5.577686 6.588946 7.862700 7.864886 37 H 2.685333 3.976749 4.985142 6.273371 6.338159 16 17 18 19 20 16 H 0.000000 17 H 1.779645 0.000000 18 C 2.737868 2.724544 0.000000 19 H 3.726098 3.722867 1.088187 0.000000 20 H 3.123920 2.546170 1.098954 1.771947 0.000000 21 H 2.545227 3.085411 1.099492 1.771773 1.775274 22 O 3.454919 3.525638 3.629620 3.883920 4.279709 23 H 4.510254 4.890205 2.917660 2.298287 3.857526 24 H 4.818276 4.534980 2.784588 2.114103 3.298332 25 H 5.565327 5.785612 4.868518 4.539269 5.677025 26 C 7.474568 7.410758 5.460366 4.535969 6.046269 27 C 8.373292 8.047330 6.296824 5.402333 6.700888 28 C 9.156534 8.717311 6.828025 5.872366 7.080845 29 C 9.147454 8.813563 6.626963 5.592735 6.866685 30 C 8.343982 8.246805 5.843200 4.763050 6.233584 31 C 7.476954 7.534718 5.213567 4.170942 5.798880 32 H 7.027882 7.327758 4.891268 3.876455 5.615685 33 H 8.580408 8.574522 6.017826 4.936234 6.383765 34 H 9.932422 9.524495 7.322594 6.298599 7.450552 35 H 9.949430 9.366994 7.646639 6.738813 7.801292 36 H 8.653754 8.248520 6.801249 6.011008 7.191138 37 H 6.661686 7.059870 5.219652 4.474681 6.099714 21 22 23 24 25 21 H 0.000000 22 O 4.235463 0.000000 23 H 3.381778 3.065643 0.000000 24 H 3.692590 3.176058 1.752628 0.000000 25 H 5.476586 2.490373 2.572388 3.041476 0.000000 26 C 6.146921 5.242939 3.147328 2.908189 3.492627 27 C 7.110791 5.977686 4.327927 3.603164 4.320585 28 C 7.633691 7.078940 5.235324 4.349068 5.632398 29 C 7.305891 7.523419 5.238373 4.521289 6.213778 30 C 6.376992 6.966165 4.319188 3.991792 5.678745 31 C 5.742906 5.841915 3.159181 3.160411 4.378121 32 H 5.237165 5.679806 2.729147 3.287326 4.309115 33 H 6.403605 7.595891 4.773720 4.615263 6.456867 34 H 7.978498 8.488915 6.200675 5.414503 7.281513 35 H 8.510023 7.779557 6.198162 5.158485 6.384934 36 H 7.675645 5.935225 4.812294 4.023640 4.215409 37 H 5.659335 4.428036 2.320006 3.233834 2.398282 26 27 28 29 30 26 C 0.000000 27 C 1.404339 0.000000 28 C 2.439059 1.395637 0.000000 29 C 2.828313 2.422004 1.395838 0.000000 30 C 2.442395 2.783850 2.408197 1.395062 0.000000 31 C 1.403167 2.401256 2.776998 2.417727 1.395830 32 H 2.153666 3.389710 3.865056 3.399272 2.149958 33 H 3.421110 3.870998 3.397143 2.157017 1.087229 34 H 3.915094 3.407796 2.159130 1.086783 2.158889 35 H 3.417819 2.151277 1.087152 2.156296 3.396116 36 H 2.160301 1.085710 2.143942 3.397756 3.869368 37 H 2.114698 3.409939 4.545138 4.764937 3.944270 31 32 33 34 35 31 C 0.000000 32 H 1.088159 0.000000 33 H 2.153457 2.469342 0.000000 34 H 3.404978 4.298242 2.491064 0.000000 35 H 3.864100 4.952148 4.299946 2.488995 0.000000 36 H 3.391895 4.296151 4.956516 4.293598 2.459035 37 H 2.553729 2.285495 4.606104 5.828192 5.508314 36 37 36 H 0.000000 37 H 3.798416 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119555 -1.261475 -0.883993 2 6 0 -1.840578 -2.619294 -0.972721 3 1 0 -2.726951 -2.544441 -1.612034 4 1 0 -1.174487 -3.378059 -1.400048 5 1 0 -2.171155 -2.984286 0.004712 6 6 0 0.246982 -1.378670 -0.133886 7 6 0 0.140610 -1.807234 1.337267 8 1 0 1.143566 -1.959942 1.744095 9 1 0 -0.366589 -1.047331 1.943399 10 1 0 -0.407078 -2.749436 1.447701 11 6 0 1.053869 -0.073976 -0.264171 12 6 0 2.553047 -0.264345 -0.002229 13 7 0 3.336300 0.868232 0.040846 14 6 0 4.767038 0.729945 0.269684 15 1 0 4.988757 -0.322329 0.440109 16 1 0 5.335281 1.087211 -0.600296 17 1 0 5.072545 1.319260 1.144484 18 6 0 2.879329 2.226731 -0.193214 19 1 0 1.806785 2.262828 -0.373484 20 1 0 3.103721 2.863653 0.673779 21 1 0 3.388503 2.659110 -1.066525 22 8 0 3.039080 -1.383222 0.148628 23 1 0 0.939980 0.336107 -1.278205 24 1 0 0.642205 0.683689 0.413605 25 1 0 0.813969 -2.157354 -0.658564 26 6 0 -2.031768 -0.153874 -0.364802 27 6 0 -2.803076 -0.297952 0.799884 28 6 0 -3.624442 0.734648 1.254743 29 6 0 -3.699266 1.938473 0.552199 30 6 0 -2.947384 2.096846 -0.612185 31 6 0 -2.127395 1.060419 -1.061383 32 1 0 -1.555488 1.191330 -1.977830 33 1 0 -3.003737 3.024093 -1.177077 34 1 0 -4.342238 2.740646 0.904622 35 1 0 -4.211108 0.595028 2.159304 36 1 0 -2.769643 -1.228821 1.357677 37 1 0 -0.858041 -0.984256 -1.915537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8283335 0.2875023 0.2398965 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1102.5151514371 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -676.130673723 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005991 -0.000003625 -0.000007835 2 6 0.000004748 0.000000802 -0.000005294 3 1 0.000013274 0.000006698 -0.000009895 4 1 0.000013284 0.000009505 -0.000002401 5 1 0.000015012 0.000010178 -0.000002405 6 6 -0.000023537 -0.000006433 -0.000010396 7 6 0.000006206 0.000020194 0.000013235 8 1 0.000005287 0.000001437 0.000004490 9 1 0.000001624 0.000001206 0.000002431 10 1 0.000010875 0.000010169 -0.000000269 11 6 -0.000012558 0.000001084 -0.000006141 12 6 0.000030692 0.000003778 0.000009533 13 7 -0.000011658 -0.000032224 -0.000001803 14 6 -0.000017747 0.000000261 0.000004217 15 1 -0.000004784 0.000004739 0.000006821 16 1 -0.000013008 -0.000000384 0.000005576 17 1 -0.000003659 -0.000000995 0.000011617 18 6 -0.000002454 0.000004004 -0.000003312 19 1 -0.000005352 -0.000009151 0.000007716 20 1 -0.000017018 -0.000000937 0.000014599 21 1 -0.000006473 -0.000007429 -0.000003642 22 8 -0.000009350 0.000007993 0.000020591 23 1 -0.000001615 -0.000000341 -0.000001538 24 1 -0.000001369 -0.000000291 0.000005528 25 1 0.000010606 0.000009481 -0.000000117 26 6 0.000009889 0.000003611 -0.000004560 27 6 -0.000000426 -0.000000549 0.000005341 28 6 -0.000002185 0.000000286 0.000002361 29 6 0.000000981 -0.000005479 -0.000009402 30 6 0.000002291 -0.000012762 -0.000011070 31 6 -0.000005019 0.000004501 -0.000001288 32 1 0.000000599 -0.000007186 -0.000009698 33 1 -0.000005760 -0.000008512 -0.000010084 34 1 -0.000005146 -0.000006416 -0.000003956 35 1 0.000001565 -0.000000505 0.000000102 36 1 0.000009191 0.000001374 -0.000001817 37 1 0.000007003 0.000001921 -0.000007235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032224 RMS 0.000008897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018833 RMS 0.000004598 Search for a local minimum. Step number 20 out of a maximum of 201 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 8 11 10 12 13 14 15 16 17 18 19 20 DE= -1.38D-07 DEPred=-7.66D-08 R= 1.80D+00 Trust test= 1.80D+00 RLast= 5.52D-03 DXMaxT set to 4.24D-01 ITU= 0 1 0 1 1 0 1 1 -1 -1 1 0 -1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00091 0.00204 0.00227 0.00232 0.00254 Eigenvalues --- 0.00402 0.00486 0.00628 0.00736 0.01333 Eigenvalues --- 0.01618 0.01763 0.01765 0.01766 0.01767 Eigenvalues --- 0.01770 0.01792 0.01829 0.01897 0.03370 Eigenvalues --- 0.03667 0.04359 0.04510 0.04888 0.05087 Eigenvalues --- 0.05127 0.05306 0.05386 0.05485 0.05569 Eigenvalues --- 0.05640 0.05645 0.06628 0.07063 0.07092 Eigenvalues --- 0.07263 0.09393 0.13016 0.15020 0.15393 Eigenvalues --- 0.15734 0.15921 0.15955 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16013 0.16018 0.16022 Eigenvalues --- 0.16058 0.16075 0.16179 0.16334 0.16612 Eigenvalues --- 0.18504 0.18615 0.19563 0.20598 0.21990 Eigenvalues --- 0.22016 0.22813 0.23852 0.24221 0.24988 Eigenvalues --- 0.25560 0.27457 0.28073 0.28606 0.28852 Eigenvalues --- 0.29214 0.30164 0.30903 0.31327 0.32550 Eigenvalues --- 0.34157 0.34598 0.34609 0.34725 0.34783 Eigenvalues --- 0.34786 0.34801 0.34810 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.34818 Eigenvalues --- 0.34839 0.34923 0.35039 0.35056 0.35324 Eigenvalues --- 0.35971 0.38115 0.38303 0.40051 0.41065 Eigenvalues --- 0.41869 0.41930 0.42434 0.49104 0.80467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.16776422D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03061 -0.01995 -0.01746 -0.01388 0.02067 Iteration 1 RMS(Cart)= 0.00045758 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91007 0.00000 0.00001 0.00000 0.00001 2.91007 R2 2.95416 0.00002 0.00001 0.00002 0.00004 2.95419 R3 2.88360 0.00001 0.00000 0.00003 0.00004 2.88363 R4 2.07812 0.00000 0.00000 0.00000 0.00001 2.07813 R5 2.07007 0.00000 0.00000 0.00001 0.00001 2.07008 R6 2.07182 0.00000 0.00000 0.00001 0.00001 2.07183 R7 2.06826 0.00000 0.00000 -0.00001 -0.00001 2.06825 R8 2.90261 -0.00001 0.00000 -0.00004 -0.00004 2.90256 R9 2.90936 -0.00001 -0.00001 -0.00002 -0.00003 2.90933 R10 2.07277 0.00000 0.00000 0.00001 0.00001 2.07278 R11 2.06556 0.00000 0.00000 -0.00001 0.00000 2.06555 R12 2.07190 0.00000 0.00000 0.00001 0.00001 2.07191 R13 2.07001 0.00000 -0.00001 -0.00001 -0.00001 2.06999 R14 2.89837 -0.00002 0.00000 -0.00006 -0.00006 2.89831 R15 2.07819 0.00000 0.00000 0.00000 0.00000 2.07818 R16 2.07260 0.00000 -0.00001 0.00000 0.00000 2.07259 R17 2.60349 0.00001 0.00000 0.00003 0.00003 2.60351 R18 2.32281 0.00002 0.00000 0.00002 0.00002 2.32283 R19 2.75051 0.00001 0.00000 0.00004 0.00004 2.75055 R20 2.74442 0.00000 0.00001 0.00000 0.00000 2.74442 R21 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R22 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 R23 2.07518 0.00000 0.00000 0.00000 -0.00001 2.07517 R24 2.05638 0.00001 0.00000 0.00001 0.00001 2.05639 R25 2.07672 -0.00001 0.00000 -0.00002 -0.00002 2.07670 R26 2.07774 0.00000 0.00000 0.00002 0.00002 2.07776 R27 2.65382 0.00001 0.00000 0.00002 0.00002 2.65384 R28 2.65160 0.00000 0.00000 0.00000 0.00000 2.65160 R29 2.63737 0.00000 0.00000 0.00001 0.00000 2.63738 R30 2.05170 0.00000 0.00000 -0.00001 -0.00001 2.05168 R31 2.63775 0.00000 0.00000 0.00001 0.00001 2.63776 R32 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R33 2.63628 0.00000 -0.00001 0.00000 0.00000 2.63628 R34 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R35 2.63774 0.00001 0.00000 0.00002 0.00002 2.63776 R36 2.05456 0.00000 0.00000 0.00000 0.00000 2.05457 R37 2.05632 0.00000 -0.00001 0.00000 -0.00001 2.05632 A1 1.95071 0.00000 -0.00001 0.00001 0.00000 1.95071 A2 1.96028 -0.00001 -0.00003 0.00001 -0.00002 1.96026 A3 1.85414 0.00000 -0.00001 -0.00004 -0.00005 1.85410 A4 1.99734 0.00001 0.00005 0.00004 0.00009 1.99744 A5 1.83497 0.00000 0.00000 -0.00002 -0.00002 1.83495 A6 1.85287 0.00000 0.00000 -0.00001 -0.00001 1.85285 A7 1.93075 0.00000 -0.00001 -0.00003 -0.00004 1.93072 A8 1.92647 0.00000 0.00000 0.00004 0.00004 1.92651 A9 1.96493 0.00000 0.00000 0.00003 0.00003 1.96496 A10 1.88748 0.00000 0.00000 -0.00003 -0.00004 1.88744 A11 1.87506 0.00000 0.00000 -0.00001 -0.00001 1.87505 A12 1.87632 0.00000 0.00001 0.00000 0.00001 1.87633 A13 2.00419 0.00000 0.00001 -0.00005 -0.00005 2.00415 A14 1.93265 0.00000 0.00003 -0.00002 0.00001 1.93265 A15 1.84997 0.00000 -0.00001 -0.00006 -0.00008 1.84989 A16 1.93242 0.00000 -0.00001 0.00006 0.00005 1.93248 A17 1.87116 0.00000 0.00000 0.00005 0.00005 1.87122 A18 1.86525 0.00000 -0.00001 0.00003 0.00001 1.86527 A19 1.90913 0.00000 0.00001 0.00002 0.00003 1.90917 A20 1.94782 0.00000 0.00000 -0.00003 -0.00003 1.94779 A21 1.95107 0.00000 -0.00001 -0.00002 -0.00003 1.95105 A22 1.89182 0.00000 -0.00001 -0.00002 -0.00004 1.89179 A23 1.87663 0.00000 0.00000 0.00004 0.00005 1.87668 A24 1.88507 0.00000 0.00001 0.00002 0.00002 1.88509 A25 1.97431 0.00000 -0.00001 -0.00001 -0.00001 1.97429 A26 1.91746 0.00000 0.00000 0.00000 -0.00001 1.91745 A27 1.91390 0.00000 0.00000 -0.00002 -0.00002 1.91388 A28 1.88072 0.00000 0.00002 0.00000 0.00002 1.88074 A29 1.92526 0.00000 -0.00001 0.00001 0.00000 1.92526 A30 1.84767 0.00000 0.00000 0.00001 0.00002 1.84768 A31 2.04768 -0.00001 0.00001 -0.00004 -0.00004 2.04764 A32 2.11817 0.00000 0.00000 0.00001 0.00001 2.11818 A33 2.11726 0.00001 -0.00001 0.00003 0.00003 2.11729 A34 2.07791 0.00001 0.00000 0.00003 0.00003 2.07794 A35 2.19575 -0.00002 0.00000 -0.00007 -0.00007 2.19568 A36 2.00812 0.00001 0.00000 0.00001 0.00001 2.00813 A37 1.89294 0.00000 0.00000 0.00002 0.00002 1.89296 A38 1.93154 0.00001 0.00000 0.00001 0.00002 1.93156 A39 1.92595 -0.00001 -0.00001 -0.00001 -0.00002 1.92593 A40 1.91012 -0.00001 0.00000 0.00000 -0.00001 1.91011 A41 1.91485 0.00000 0.00001 0.00000 0.00000 1.91485 A42 1.88848 0.00000 0.00000 -0.00001 -0.00001 1.88847 A43 1.94751 -0.00001 0.00000 -0.00002 -0.00003 1.94748 A44 1.92916 -0.00001 0.00000 -0.00014 -0.00014 1.92903 A45 1.92853 0.00001 0.00000 0.00012 0.00012 1.92865 A46 1.88885 0.00001 0.00000 -0.00002 -0.00002 1.88884 A47 1.88790 0.00000 0.00000 0.00005 0.00005 1.88795 A48 1.87985 0.00000 0.00000 0.00002 0.00002 1.87987 A49 2.13654 0.00000 -0.00001 0.00003 0.00002 2.13656 A50 2.09437 0.00000 0.00002 -0.00003 -0.00001 2.09436 A51 2.05225 0.00000 -0.00001 -0.00001 -0.00001 2.05224 A52 2.11487 0.00000 0.00000 0.00000 0.00000 2.11487 A53 2.09109 0.00000 0.00000 0.00004 0.00004 2.09113 A54 2.07720 0.00000 0.00000 -0.00003 -0.00003 2.07717 A55 2.10088 0.00000 0.00000 0.00001 0.00001 2.10090 A56 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A57 2.09510 0.00000 0.00000 -0.00001 -0.00002 2.09509 A58 2.08186 0.00000 0.00000 -0.00001 -0.00001 2.08185 A59 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A60 2.10103 0.00000 0.00000 0.00000 0.00001 2.10103 A61 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A62 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A63 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A64 2.12098 0.00000 0.00000 0.00001 0.00001 2.12099 A65 2.07875 0.00000 0.00001 0.00000 0.00001 2.07876 A66 2.08341 0.00000 -0.00001 -0.00001 -0.00002 2.08339 D1 -3.01171 0.00000 0.00013 0.00023 0.00036 -3.01135 D2 -0.92336 0.00000 0.00013 0.00019 0.00032 -0.92304 D3 1.17336 0.00001 0.00014 0.00024 0.00038 1.17374 D4 0.99906 0.00000 0.00010 0.00015 0.00025 0.99931 D5 3.08741 -0.00001 0.00009 0.00011 0.00020 3.08762 D6 -1.09905 0.00000 0.00010 0.00016 0.00026 -1.09879 D7 -1.01943 0.00000 0.00012 0.00018 0.00031 -1.01913 D8 1.06892 0.00000 0.00012 0.00015 0.00026 1.06918 D9 -3.11754 0.00000 0.00013 0.00019 0.00032 -3.11722 D10 -1.10441 0.00000 -0.00014 -0.00002 -0.00016 -1.10457 D11 2.97446 0.00000 -0.00016 -0.00004 -0.00020 2.97426 D12 0.95771 0.00000 -0.00015 -0.00003 -0.00018 0.95753 D13 1.14867 0.00000 -0.00015 0.00004 -0.00011 1.14856 D14 -1.05565 0.00000 -0.00017 0.00002 -0.00015 -1.05579 D15 -3.07240 0.00000 -0.00015 0.00003 -0.00012 -3.07252 D16 -3.10851 0.00000 -0.00013 0.00004 -0.00009 -3.10860 D17 0.97036 0.00000 -0.00015 0.00002 -0.00013 0.97023 D18 -1.04639 0.00000 -0.00014 0.00003 -0.00011 -1.04649 D19 0.87035 0.00000 -0.00007 0.00010 0.00003 0.87038 D20 -2.26519 0.00000 -0.00003 0.00000 -0.00003 -2.26522 D21 -1.37794 0.00000 -0.00008 0.00004 -0.00004 -1.37798 D22 1.76971 0.00000 -0.00004 -0.00006 -0.00010 1.76961 D23 2.88961 0.00000 -0.00010 0.00005 -0.00005 2.88956 D24 -0.24592 0.00000 -0.00006 -0.00005 -0.00011 -0.24603 D25 3.04113 0.00000 -0.00001 0.00010 0.00010 3.04122 D26 -1.14870 0.00000 -0.00002 0.00007 0.00005 -1.14865 D27 0.96466 0.00000 -0.00002 0.00005 0.00003 0.96470 D28 -1.03762 0.00000 0.00003 0.00009 0.00011 -1.03751 D29 1.05573 0.00000 0.00001 0.00005 0.00007 1.05580 D30 -3.11409 0.00000 0.00002 0.00003 0.00005 -3.11404 D31 0.99099 0.00000 0.00001 0.00018 0.00019 0.99118 D32 3.08435 0.00000 -0.00001 0.00015 0.00014 3.08449 D33 -1.08547 0.00000 0.00000 0.00013 0.00012 -1.08535 D34 -2.78727 0.00000 -0.00002 -0.00009 -0.00011 -2.78737 D35 -0.68497 0.00000 0.00000 -0.00009 -0.00009 -0.68506 D36 1.33884 0.00000 0.00000 -0.00009 -0.00008 1.33876 D37 1.25222 0.00000 -0.00004 -0.00005 -0.00009 1.25212 D38 -2.92867 0.00000 -0.00002 -0.00005 -0.00008 -2.92875 D39 -0.90486 0.00000 -0.00002 -0.00005 -0.00007 -0.90493 D40 -0.78006 0.00000 -0.00003 -0.00016 -0.00019 -0.78025 D41 1.32223 0.00000 -0.00001 -0.00016 -0.00017 1.32206 D42 -2.93714 0.00000 -0.00001 -0.00016 -0.00017 -2.93731 D43 -3.02727 0.00000 -0.00006 -0.00003 -0.00009 -3.02737 D44 0.12794 0.00000 -0.00006 -0.00016 -0.00022 0.12772 D45 1.13283 0.00000 -0.00006 -0.00003 -0.00009 1.13273 D46 -1.99514 0.00000 -0.00006 -0.00016 -0.00022 -1.99537 D47 -0.87645 0.00000 -0.00007 -0.00005 -0.00013 -0.87658 D48 2.27876 0.00000 -0.00008 -0.00018 -0.00026 2.27851 D49 -3.12779 0.00000 0.00002 0.00020 0.00022 -3.12757 D50 -0.04615 0.00000 -0.00001 -0.00056 -0.00057 -0.04672 D51 0.00018 0.00000 0.00002 0.00033 0.00035 0.00053 D52 3.08182 0.00000 -0.00001 -0.00043 -0.00044 3.08138 D53 -0.06195 0.00000 -0.00009 -0.00034 -0.00043 -0.06238 D54 2.03355 0.00000 -0.00009 -0.00032 -0.00041 2.03313 D55 -2.15987 0.00000 -0.00009 -0.00034 -0.00043 -2.16030 D56 3.13331 0.00000 -0.00006 0.00035 0.00028 3.13359 D57 -1.05438 0.00000 -0.00006 0.00036 0.00029 -1.05408 D58 1.03539 0.00000 -0.00007 0.00035 0.00028 1.03567 D59 0.04135 0.00001 0.00001 0.00155 0.00156 0.04291 D60 2.14418 0.00000 0.00002 0.00141 0.00143 2.14561 D61 -2.05984 0.00000 0.00002 0.00142 0.00144 -2.05840 D62 3.12509 0.00000 -0.00002 0.00081 0.00080 3.12589 D63 -1.05526 0.00000 -0.00001 0.00068 0.00067 -1.05459 D64 1.02390 0.00000 -0.00001 0.00069 0.00068 1.02458 D65 3.13654 0.00000 0.00001 -0.00005 -0.00004 3.13650 D66 -0.01218 0.00000 -0.00001 -0.00001 -0.00002 -0.01221 D67 -0.01097 0.00000 -0.00002 0.00004 0.00002 -0.01095 D68 3.12350 0.00000 -0.00005 0.00008 0.00003 3.12353 D69 -3.13687 0.00000 -0.00001 0.00005 0.00004 -3.13683 D70 0.01508 0.00000 -0.00002 0.00007 0.00005 0.01514 D71 0.01049 0.00000 0.00003 -0.00004 -0.00001 0.01048 D72 -3.12075 0.00000 0.00002 -0.00002 0.00000 -3.12074 D73 0.00411 0.00000 0.00000 -0.00002 -0.00001 0.00409 D74 3.14090 0.00000 -0.00002 0.00002 0.00001 3.14091 D75 -3.13042 0.00000 0.00003 -0.00006 -0.00003 -3.13044 D76 0.00638 0.00000 0.00001 -0.00002 0.00000 0.00637 D77 0.00363 0.00000 0.00001 -0.00001 0.00000 0.00363 D78 3.13710 0.00000 0.00000 0.00004 0.00004 3.13714 D79 -3.13314 0.00000 0.00003 -0.00005 -0.00002 -3.13316 D80 0.00033 0.00000 0.00002 -0.00001 0.00001 0.00034 D81 -0.00413 0.00000 -0.00001 0.00002 0.00001 -0.00413 D82 3.12898 0.00000 0.00000 0.00002 0.00002 3.12900 D83 -3.13760 0.00000 0.00000 -0.00003 -0.00003 -3.13763 D84 -0.00449 0.00000 0.00001 -0.00002 -0.00001 -0.00450 D85 -0.00309 0.00000 -0.00001 0.00001 0.00000 -0.00309 D86 3.12812 0.00000 0.00000 -0.00001 -0.00001 3.12811 D87 -3.13624 0.00000 -0.00002 0.00000 -0.00002 -3.13625 D88 -0.00503 0.00000 -0.00001 -0.00002 -0.00003 -0.00506 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002562 0.001800 NO RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-1.878163D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043224 -0.103443 -0.119624 2 6 0 0.101256 0.192858 1.384623 3 1 0 1.148131 0.389500 1.640307 4 1 0 -0.488612 1.075574 1.658282 5 1 0 -0.238878 -0.637576 2.011163 6 6 0 -1.542961 -0.203200 -0.549414 7 6 0 -2.325806 -1.352400 0.103038 8 1 0 -3.379724 -1.278526 -0.177220 9 1 0 -1.949968 -2.330731 -0.219033 10 1 0 -2.271601 -1.311993 1.196343 11 6 0 -1.667821 -0.260621 -2.082819 12 6 0 -3.061007 0.133536 -2.588745 13 7 0 -3.311747 -0.019881 -3.934741 14 6 0 -4.615751 0.359198 -4.458612 15 1 0 -5.244765 0.669807 -3.625938 16 1 0 -4.520428 1.187830 -5.173935 17 1 0 -5.080437 -0.489910 -4.977242 18 6 0 -2.356216 -0.471272 -4.930904 19 1 0 -1.398370 -0.724615 -4.480889 20 1 0 -2.735868 -1.359974 -5.454109 21 1 0 -2.185124 0.312097 -5.683210 22 8 0 -3.915047 0.582008 -1.826912 23 1 0 -0.938415 0.421797 -2.542901 24 1 0 -1.404106 -1.264524 -2.437127 25 1 0 -2.012772 0.733926 -0.226627 26 6 0 0.820599 -1.280276 -0.563926 27 6 0 0.818570 -2.512354 0.110005 28 6 0 1.614856 -3.573746 -0.322644 29 6 0 2.438914 -3.428142 -1.439832 30 6 0 2.461323 -2.208589 -2.116869 31 6 0 1.662039 -1.151185 -1.679357 32 1 0 1.697782 -0.200864 -2.208221 33 1 0 3.106604 -2.075569 -2.981732 34 1 0 3.061848 -4.253696 -1.773767 35 1 0 1.593679 -4.516192 0.218881 36 1 0 0.193796 -2.646463 0.987745 37 1 0 0.348131 0.779350 -0.645790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539944 0.000000 3 H 2.181669 1.095440 0.000000 4 H 2.179312 1.096368 1.774809 0.000000 5 H 2.205410 1.094470 1.765280 1.766854 0.000000 6 C 1.563291 2.569204 3.519680 2.760586 2.906178 7 C 2.611446 3.149748 4.179193 3.418936 2.916707 8 H 3.537848 4.089199 5.156277 4.155645 3.881334 9 H 2.933661 3.625981 4.522723 4.154851 3.281521 10 H 2.856225 2.816110 3.845355 3.015446 2.291448 11 C 2.553067 3.918983 4.713164 4.143886 4.352547 12 C 3.906370 5.078492 5.972206 5.053899 5.451438 13 N 5.024474 6.323724 7.151173 6.360191 6.721447 14 C 6.320510 7.511406 8.391667 7.413694 7.874552 15 H 6.320457 7.342557 8.287402 7.120999 7.651475 16 H 6.874504 8.084839 8.899652 7.933936 8.560924 17 H 7.008518 8.233434 9.130191 8.219841 8.502959 18 C 5.351042 6.809267 7.496813 7.021258 7.259689 19 H 4.609002 6.123304 6.722720 6.462024 6.595357 20 H 6.106221 7.564973 8.275075 7.846539 7.904879 21 H 5.976110 7.429401 8.046768 7.573543 7.993318 22 O 4.286687 5.157139 6.139580 4.912295 5.452745 23 H 2.636194 4.069247 4.674821 4.275475 4.727698 24 H 2.927614 4.358422 5.086765 4.804848 4.640916 25 H 2.142838 2.712563 3.687192 2.447993 3.167874 26 C 1.525952 2.546452 2.784613 3.493175 2.857733 27 C 2.568710 3.075282 3.297149 4.120572 2.871826 28 C 3.851421 4.403754 4.447283 5.474013 4.183787 29 C 4.354031 5.153040 5.072255 6.200982 5.183357 30 C 3.833195 4.857706 4.752991 5.808581 5.176854 31 C 2.537410 3.691946 3.695671 4.552317 4.182967 32 H 2.720814 3.951257 3.932151 4.621629 4.663107 33 H 4.690667 5.765667 5.592443 6.662207 6.179730 34 H 5.440796 6.205833 6.072683 7.265386 6.188441 35 H 4.718728 5.075572 5.126869 6.138050 4.649108 36 H 2.783773 2.868417 3.248640 3.843027 2.295695 37 H 1.099697 2.127791 2.453206 2.469136 3.067842 6 7 8 9 10 6 C 0.000000 7 C 1.535969 0.000000 8 H 2.160684 1.093044 0.000000 9 H 2.191163 1.096410 1.775692 0.000000 10 H 2.192716 1.095393 1.765144 1.773292 0.000000 11 C 1.539552 2.530395 2.756456 2.799761 3.496117 12 C 2.564513 3.161364 2.812641 3.594795 4.127905 13 N 3.823958 4.364785 3.963303 4.582680 5.392539 14 C 5.004014 5.383499 4.747653 5.684728 6.345583 15 H 4.891881 5.149263 4.378132 5.609449 6.001802 16 H 5.673313 6.254245 5.687818 6.598377 7.203248 17 H 5.674646 5.843041 5.153111 5.985733 6.832169 18 C 4.464382 5.110567 4.929172 5.081767 6.185235 19 H 3.968536 4.718754 4.770130 4.587731 5.773950 20 H 5.178532 5.572261 5.316647 5.382009 6.666810 21 H 5.199401 6.022542 5.854321 6.074295 7.069186 22 O 2.806305 3.161064 2.543548 3.864046 3.927877 23 H 2.174877 3.474712 3.800991 3.741659 4.331900 24 H 2.170058 2.703644 3.001739 2.520853 3.735894 25 H 1.096868 2.135281 2.433303 3.065310 2.505518 26 C 2.597445 3.217128 4.218087 2.983027 3.558266 27 C 3.368064 3.351513 4.385259 2.793932 3.488574 28 C 4.624263 4.543611 5.498637 3.776744 4.746303 29 C 5.200811 5.421412 6.330212 4.685825 5.797970 30 C 4.744765 5.345807 6.224555 4.803769 5.846523 31 C 3.528097 4.372680 5.262319 4.070684 4.875349 32 H 3.640613 4.780922 5.573813 4.668970 5.346182 33 H 5.571390 6.288868 7.111470 5.767715 6.853061 34 H 6.253785 6.400526 7.272856 5.588675 6.776492 35 H 5.388014 5.038389 5.947614 4.186341 5.114950 36 H 3.368785 2.967439 3.999805 2.480267 2.811139 37 H 2.133289 3.500720 4.283844 3.890499 3.824940 11 12 13 14 15 11 C 0.000000 12 C 1.533717 0.000000 13 N 2.487984 1.377720 0.000000 14 C 3.836516 2.442244 1.455530 0.000000 15 H 4.005177 2.476319 2.075473 1.088799 0.000000 16 H 4.448638 3.150342 2.110705 1.098820 1.785863 17 H 4.480648 3.189311 2.106182 1.098133 1.788288 18 C 2.937661 2.519570 1.452286 2.453209 3.368785 19 H 2.457363 2.661014 2.110909 3.395097 4.179726 20 H 3.703363 3.247553 2.106173 2.735055 3.709014 21 H 3.682176 3.220989 2.106331 2.722096 3.704285 22 O 2.413615 1.229187 2.273584 2.732485 2.238829 23 H 1.099728 2.142567 2.786575 4.146886 4.447373 24 H 1.096769 2.173219 2.726001 4.127655 4.461566 25 H 2.133908 2.653086 4.000709 4.982531 4.690971 26 C 3.088522 4.600612 5.479716 6.885518 7.068762 27 C 4.007608 5.416189 6.295388 7.658323 7.800478 28 C 4.985076 6.383012 7.067434 8.449540 8.716300 29 C 5.226079 6.652420 7.135189 8.557177 8.978373 30 C 4.565695 6.017005 6.436105 7.884305 8.363388 31 C 3.470425 4.978419 5.577199 7.029662 7.403319 32 H 3.368468 4.785676 5.301793 6.725966 7.139114 33 H 5.186252 6.563079 6.806564 8.230676 8.814616 34 H 6.197574 7.576367 7.950957 9.350545 9.832154 35 H 5.834817 7.153239 7.844272 9.176349 9.404337 36 H 4.311174 5.577940 6.589282 7.863112 7.865219 37 H 2.685266 3.976729 4.985046 6.273298 6.338279 16 17 18 19 20 16 H 0.000000 17 H 1.779638 0.000000 18 C 2.737790 2.724678 0.000000 19 H 3.726259 3.722777 1.088194 0.000000 20 H 3.123212 2.545862 1.098941 1.771932 0.000000 21 H 2.545568 3.086170 1.099501 1.771815 1.775282 22 O 3.454862 3.525865 3.629617 3.883879 4.279990 23 H 4.509985 4.890150 2.917240 2.298176 3.857548 24 H 4.818259 4.535154 2.784725 2.113882 3.299225 25 H 5.565090 5.785904 4.868335 4.539116 5.677487 26 C 7.474645 7.411091 5.460508 4.535988 6.047207 27 C 8.373547 8.047897 6.297305 5.402513 6.702341 28 C 9.156928 8.717928 6.828676 5.872655 7.082480 29 C 9.147851 8.814030 6.627515 5.593017 6.868051 30 C 8.344229 8.247044 5.843437 4.763192 6.234430 31 C 7.477029 7.534873 5.213561 4.170928 5.799477 32 H 7.027807 7.327706 4.890913 3.876273 5.615744 33 H 8.580626 8.574614 6.017927 4.936328 6.384294 34 H 9.932887 9.524974 7.323228 6.298926 7.451984 35 H 9.949907 9.367735 7.647441 6.739158 7.803173 36 H 8.654017 8.249201 6.801796 6.011193 7.192737 37 H 6.661368 7.059877 5.219172 4.474389 6.099811 21 22 23 24 25 21 H 0.000000 22 O 4.235153 0.000000 23 H 3.380511 3.065721 0.000000 24 H 3.692259 3.175983 1.752637 0.000000 25 H 5.475577 2.490510 2.572313 3.041478 0.000000 26 C 6.146307 5.243051 3.147623 2.908341 3.492675 27 C 7.110629 5.977780 4.328297 3.603505 4.320666 28 C 7.633825 7.079049 5.235752 4.349445 5.632490 29 C 7.305982 7.523560 5.238812 4.521576 6.213871 30 C 6.376685 6.966319 4.319567 3.991913 5.678815 31 C 5.742185 5.842056 3.159484 3.160428 4.378162 32 H 5.235994 5.679977 2.729332 3.287169 4.309148 33 H 6.403227 7.596045 4.774053 4.615289 6.456924 34 H 7.978779 8.489047 6.201121 5.414789 7.281606 35 H 8.510370 7.779651 6.198603 5.158918 6.385038 36 H 7.675543 5.935310 4.812648 4.024026 4.215527 37 H 5.657854 4.428169 2.319931 3.233674 2.398255 26 27 28 29 30 26 C 0.000000 27 C 1.404351 0.000000 28 C 2.439070 1.395640 0.000000 29 C 2.828336 2.422020 1.395844 0.000000 30 C 2.442412 2.783861 2.408195 1.395060 0.000000 31 C 1.403165 2.401258 2.776995 2.417735 1.395843 32 H 2.153668 3.389716 3.865050 3.399268 2.149954 33 H 3.421124 3.871010 3.397145 2.157017 1.087230 34 H 3.915116 3.407809 2.159137 1.086783 2.158891 35 H 3.417834 2.151282 1.087154 2.156294 3.396111 36 H 2.160331 1.085704 2.143918 3.397750 3.869372 37 H 2.114707 3.409964 4.545158 4.764962 3.944292 31 32 33 34 35 31 C 0.000000 32 H 1.088156 0.000000 33 H 2.153470 2.469335 0.000000 34 H 3.404990 4.298241 2.491068 0.000000 35 H 3.864098 4.952143 4.299943 2.488989 0.000000 36 H 3.391906 4.296175 4.956522 4.293584 2.459006 37 H 2.553738 2.285513 4.606122 5.828219 5.508340 36 37 36 H 0.000000 37 H 3.798479 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119454 -1.261264 -0.884110 2 6 0 -1.840391 -2.619107 -0.973224 3 1 0 -2.726529 -2.544195 -1.612862 4 1 0 -1.174153 -3.377827 -1.400415 5 1 0 -2.171335 -2.984220 0.004034 6 6 0 0.247073 -1.378566 -0.133961 7 6 0 0.140577 -1.807296 1.337110 8 1 0 1.143486 -1.959992 1.744054 9 1 0 -0.366701 -1.047448 1.943258 10 1 0 -0.407115 -2.749509 1.447353 11 6 0 1.054005 -0.073904 -0.264109 12 6 0 2.553111 -0.264339 -0.001990 13 7 0 3.336391 0.868237 0.041097 14 6 0 4.767169 0.729951 0.269829 15 1 0 4.988866 -0.322268 0.440615 16 1 0 5.335351 1.086875 -0.600333 17 1 0 5.072785 1.319574 1.144380 18 6 0 2.879508 2.226628 -0.193776 19 1 0 1.806803 2.262769 -0.373123 20 1 0 3.104749 2.864123 0.672560 21 1 0 3.388028 2.658269 -1.067844 22 8 0 3.039059 -1.383231 0.149127 23 1 0 0.940235 0.336214 -1.278141 24 1 0 0.642280 0.683733 0.413660 25 1 0 0.813996 -2.157222 -0.658757 26 6 0 -2.031840 -0.153827 -0.364817 27 6 0 -2.803303 -0.298174 0.799748 28 6 0 -3.624775 0.734303 1.254704 29 6 0 -3.699552 1.938283 0.552406 30 6 0 -2.947512 2.096929 -0.611836 31 6 0 -2.127418 1.060614 -1.061142 32 1 0 -1.555405 1.191756 -1.977486 33 1 0 -3.003804 3.024301 -1.176530 34 1 0 -4.342583 2.740365 0.904930 35 1 0 -4.211553 0.594485 2.159163 36 1 0 -2.769922 -1.229130 1.357387 37 1 0 -0.857879 -0.983834 -1.915587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8283743 0.2874808 0.2398857 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1102.5062530465 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 0.000009 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -676.130673808 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012577 0.000004662 -0.000007809 2 6 0.000010469 0.000005484 -0.000003118 3 1 0.000011671 0.000003698 -0.000009100 4 1 0.000013019 0.000006351 -0.000006189 5 1 0.000011190 0.000006759 -0.000001738 6 6 -0.000002685 0.000000604 -0.000001029 7 6 0.000004800 0.000008724 0.000004569 8 1 0.000004600 0.000004744 0.000008484 9 1 0.000002095 0.000003724 0.000006989 10 1 0.000008424 0.000007672 0.000004869 11 6 -0.000002465 0.000001148 0.000004138 12 6 0.000003692 0.000004539 0.000003752 13 7 -0.000016831 -0.000017010 0.000004315 14 6 -0.000006917 -0.000005696 0.000009286 15 1 -0.000003082 0.000004547 0.000009202 16 1 -0.000011936 0.000001134 0.000006405 17 1 -0.000002840 -0.000001226 0.000011956 18 6 -0.000006643 -0.000002429 0.000000608 19 1 -0.000009791 -0.000008037 0.000000644 20 1 -0.000013548 -0.000003506 0.000009036 21 1 -0.000007628 -0.000006860 -0.000001199 22 8 0.000000891 0.000004603 0.000001877 23 1 -0.000000570 -0.000001603 -0.000001333 24 1 -0.000000918 -0.000001850 0.000002930 25 1 0.000006104 0.000004902 -0.000001849 26 6 -0.000004186 -0.000000746 -0.000004995 27 6 0.000004762 0.000002161 -0.000002385 28 6 -0.000000228 0.000000779 -0.000001094 29 6 -0.000003909 -0.000003891 -0.000006796 30 6 -0.000002513 -0.000007885 -0.000007588 31 6 0.000002111 -0.000001590 -0.000003992 32 1 -0.000001203 -0.000005223 -0.000010204 33 1 -0.000005946 -0.000007704 -0.000009184 34 1 -0.000004571 -0.000005841 -0.000003205 35 1 0.000000885 0.000000891 0.000000804 36 1 0.000004850 0.000005056 0.000001427 37 1 0.000006268 -0.000001087 -0.000008483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017010 RMS 0.000006255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008533 RMS 0.000001812 Search for a local minimum. Step number 21 out of a maximum of 201 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 8 11 10 12 13 14 15 16 17 18 19 20 21 DE= -8.58D-08 DEPred=-1.88D-08 R= 4.57D+00 Trust test= 4.57D+00 RLast= 3.34D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 0 1 1 0 1 1 -1 -1 1 0 -1 0 -1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00057 0.00157 0.00214 0.00233 0.00253 Eigenvalues --- 0.00447 0.00489 0.00629 0.00748 0.01359 Eigenvalues --- 0.01633 0.01764 0.01765 0.01766 0.01771 Eigenvalues --- 0.01772 0.01798 0.01828 0.01900 0.03368 Eigenvalues --- 0.03736 0.04387 0.04550 0.04921 0.05077 Eigenvalues --- 0.05225 0.05298 0.05415 0.05463 0.05603 Eigenvalues --- 0.05636 0.05757 0.06557 0.07066 0.07093 Eigenvalues --- 0.07267 0.09359 0.12998 0.15013 0.15293 Eigenvalues --- 0.15676 0.15810 0.15943 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16012 0.16019 0.16037 Eigenvalues --- 0.16064 0.16089 0.16214 0.16309 0.16629 Eigenvalues --- 0.18422 0.18576 0.19749 0.20606 0.21994 Eigenvalues --- 0.22026 0.22832 0.23828 0.24162 0.24986 Eigenvalues --- 0.25628 0.27325 0.28245 0.28637 0.29020 Eigenvalues --- 0.29359 0.30124 0.31078 0.31513 0.32650 Eigenvalues --- 0.34459 0.34599 0.34641 0.34653 0.34736 Eigenvalues --- 0.34786 0.34800 0.34810 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34816 0.34835 Eigenvalues --- 0.34860 0.34945 0.35048 0.35097 0.35624 Eigenvalues --- 0.36132 0.38266 0.39781 0.40515 0.41800 Eigenvalues --- 0.41906 0.42425 0.44089 0.49225 0.81455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.75349434D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.50894 -0.34864 -0.10886 -0.05806 0.00662 Iteration 1 RMS(Cart)= 0.00067280 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91007 0.00000 0.00000 0.00000 0.00000 2.91007 R2 2.95419 0.00001 0.00002 0.00004 0.00006 2.95426 R3 2.88363 0.00000 0.00003 -0.00001 0.00002 2.88365 R4 2.07813 0.00000 0.00001 0.00000 0.00001 2.07813 R5 2.07008 0.00000 0.00001 0.00000 0.00001 2.07009 R6 2.07183 0.00000 0.00001 0.00000 0.00001 2.07184 R7 2.06825 0.00000 -0.00001 0.00000 -0.00001 2.06824 R8 2.90256 0.00000 -0.00002 -0.00002 -0.00004 2.90252 R9 2.90933 0.00000 -0.00001 -0.00002 -0.00003 2.90930 R10 2.07278 0.00000 0.00000 0.00000 0.00001 2.07279 R11 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R12 2.07191 0.00000 0.00001 0.00000 0.00001 2.07193 R13 2.06999 0.00000 -0.00001 0.00000 -0.00001 2.06998 R14 2.89831 0.00000 -0.00003 -0.00002 -0.00004 2.89826 R15 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 R16 2.07259 0.00000 0.00000 0.00000 0.00000 2.07259 R17 2.60351 0.00000 0.00002 0.00001 0.00003 2.60355 R18 2.32283 0.00000 0.00001 0.00000 0.00001 2.32284 R19 2.75055 0.00000 0.00002 -0.00001 0.00001 2.75057 R20 2.74442 0.00000 0.00001 0.00000 0.00001 2.74444 R21 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R22 2.07647 0.00000 0.00000 0.00001 0.00001 2.07648 R23 2.07517 0.00000 0.00000 -0.00001 -0.00001 2.07516 R24 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R25 2.07670 0.00000 -0.00001 -0.00002 -0.00003 2.07666 R26 2.07776 0.00000 0.00001 0.00002 0.00003 2.07779 R27 2.65384 0.00000 0.00002 0.00000 0.00001 2.65385 R28 2.65160 0.00000 0.00000 0.00000 -0.00001 2.65159 R29 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R30 2.05168 0.00000 -0.00001 0.00000 -0.00001 2.05168 R31 2.63776 0.00000 0.00000 0.00000 0.00001 2.63777 R32 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R33 2.63628 0.00000 0.00000 0.00000 -0.00001 2.63627 R34 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R35 2.63776 0.00000 0.00001 0.00000 0.00002 2.63778 R36 2.05457 0.00000 0.00000 0.00000 0.00000 2.05457 R37 2.05632 0.00000 0.00000 0.00000 0.00000 2.05631 A1 1.95071 0.00000 0.00000 0.00003 0.00003 1.95073 A2 1.96026 0.00000 0.00000 -0.00002 -0.00003 1.96023 A3 1.85410 0.00000 -0.00004 0.00002 -0.00002 1.85408 A4 1.99744 0.00000 0.00005 0.00000 0.00005 1.99749 A5 1.83495 0.00000 -0.00002 0.00000 -0.00002 1.83493 A6 1.85285 0.00000 0.00000 -0.00002 -0.00002 1.85283 A7 1.93072 0.00000 -0.00002 -0.00001 -0.00003 1.93069 A8 1.92651 0.00000 0.00002 0.00002 0.00004 1.92655 A9 1.96496 0.00000 0.00002 0.00002 0.00004 1.96500 A10 1.88744 0.00000 -0.00002 -0.00001 -0.00003 1.88741 A11 1.87505 0.00000 -0.00001 -0.00002 -0.00002 1.87503 A12 1.87633 0.00000 0.00000 0.00000 0.00000 1.87633 A13 2.00415 0.00000 -0.00003 -0.00001 -0.00003 2.00411 A14 1.93265 0.00000 0.00001 -0.00003 -0.00002 1.93264 A15 1.84989 0.00000 -0.00006 0.00000 -0.00006 1.84983 A16 1.93248 0.00000 0.00003 0.00002 0.00005 1.93253 A17 1.87122 0.00000 0.00003 0.00002 0.00005 1.87126 A18 1.86527 0.00000 0.00001 0.00000 0.00001 1.86528 A19 1.90917 0.00000 0.00002 0.00002 0.00004 1.90921 A20 1.94779 0.00000 -0.00002 0.00000 -0.00003 1.94776 A21 1.95105 0.00000 -0.00002 -0.00001 -0.00003 1.95102 A22 1.89179 0.00000 -0.00002 -0.00002 -0.00004 1.89175 A23 1.87668 0.00000 0.00003 0.00001 0.00004 1.87672 A24 1.88509 0.00000 0.00002 0.00000 0.00001 1.88510 A25 1.97429 0.00000 -0.00001 0.00001 0.00000 1.97430 A26 1.91745 0.00000 0.00000 -0.00002 -0.00002 1.91743 A27 1.91388 0.00000 -0.00002 -0.00002 -0.00004 1.91384 A28 1.88074 0.00000 0.00003 0.00001 0.00004 1.88078 A29 1.92526 0.00000 -0.00001 0.00003 0.00002 1.92528 A30 1.84768 0.00000 0.00001 0.00000 0.00000 1.84769 A31 2.04764 0.00001 0.00000 0.00004 0.00003 2.04767 A32 2.11818 0.00000 0.00001 -0.00001 0.00000 2.11818 A33 2.11729 -0.00001 0.00000 -0.00003 -0.00003 2.11726 A34 2.07794 0.00000 0.00000 -0.00003 -0.00003 2.07791 A35 2.19568 0.00000 -0.00002 0.00000 -0.00002 2.19565 A36 2.00813 0.00000 0.00000 -0.00001 -0.00001 2.00812 A37 1.89296 0.00000 0.00000 0.00000 0.00000 1.89296 A38 1.93156 0.00001 -0.00001 0.00004 0.00003 1.93159 A39 1.92593 -0.00001 0.00000 -0.00004 -0.00004 1.92589 A40 1.91011 0.00000 0.00001 -0.00003 -0.00002 1.91010 A41 1.91485 0.00000 -0.00001 0.00003 0.00002 1.91487 A42 1.88847 0.00000 0.00000 0.00001 0.00000 1.88847 A43 1.94748 0.00000 0.00000 0.00001 0.00000 1.94748 A44 1.92903 -0.00001 -0.00009 -0.00010 -0.00019 1.92884 A45 1.92865 0.00000 0.00008 0.00009 0.00017 1.92882 A46 1.88884 0.00000 -0.00002 -0.00003 -0.00005 1.88879 A47 1.88795 0.00000 0.00003 0.00003 0.00006 1.88800 A48 1.87987 0.00000 0.00000 0.00000 0.00001 1.87987 A49 2.13656 0.00000 0.00002 0.00000 0.00002 2.13658 A50 2.09436 0.00000 -0.00001 0.00000 -0.00001 2.09435 A51 2.05224 0.00000 -0.00001 0.00000 -0.00001 2.05224 A52 2.11487 0.00000 0.00000 0.00000 -0.00001 2.11486 A53 2.09113 0.00000 0.00003 0.00000 0.00003 2.09116 A54 2.07717 0.00000 -0.00002 0.00000 -0.00002 2.07714 A55 2.10090 0.00000 0.00001 0.00001 0.00001 2.10091 A56 2.08719 0.00000 0.00000 0.00000 0.00000 2.08720 A57 2.09509 0.00000 -0.00001 -0.00001 -0.00002 2.09507 A58 2.08185 0.00000 0.00000 0.00000 -0.00001 2.08185 A59 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A60 2.10103 0.00000 0.00000 0.00001 0.00001 2.10104 A61 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A62 2.09733 0.00000 0.00000 0.00001 0.00000 2.09734 A63 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A64 2.12099 0.00000 0.00001 0.00000 0.00001 2.12100 A65 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A66 2.08339 0.00000 -0.00001 0.00000 -0.00001 2.08337 D1 -3.01135 0.00000 0.00026 0.00002 0.00028 -3.01106 D2 -0.92304 0.00000 0.00023 0.00002 0.00025 -0.92279 D3 1.17374 0.00000 0.00027 0.00004 0.00031 1.17405 D4 0.99931 0.00000 0.00019 0.00002 0.00022 0.99952 D5 3.08762 0.00000 0.00017 0.00002 0.00018 3.08780 D6 -1.09879 0.00000 0.00020 0.00004 0.00024 -1.09855 D7 -1.01913 0.00000 0.00022 0.00005 0.00027 -1.01886 D8 1.06918 0.00000 0.00019 0.00004 0.00023 1.06941 D9 -3.11722 0.00000 0.00023 0.00007 0.00029 -3.11693 D10 -1.10457 0.00000 -0.00011 0.00007 -0.00004 -1.10461 D11 2.97426 0.00000 -0.00014 0.00007 -0.00007 2.97419 D12 0.95753 0.00000 -0.00013 0.00009 -0.00004 0.95749 D13 1.14856 0.00000 -0.00007 0.00006 -0.00001 1.14855 D14 -1.05579 0.00000 -0.00010 0.00006 -0.00004 -1.05583 D15 -3.07252 0.00000 -0.00009 0.00007 -0.00002 -3.07253 D16 -3.10860 0.00000 -0.00006 0.00003 -0.00002 -3.10862 D17 0.97023 0.00000 -0.00009 0.00004 -0.00005 0.97018 D18 -1.04649 0.00000 -0.00008 0.00005 -0.00003 -1.04652 D19 0.87038 0.00000 0.00000 0.00002 0.00002 0.87040 D20 -2.26522 0.00000 -0.00006 0.00013 0.00007 -2.26515 D21 -1.37798 0.00000 -0.00004 0.00001 -0.00004 -1.37801 D22 1.76961 0.00000 -0.00010 0.00012 0.00002 1.76963 D23 2.88956 0.00000 -0.00005 0.00002 -0.00003 2.88953 D24 -0.24603 0.00000 -0.00011 0.00013 0.00002 -0.24601 D25 3.04122 0.00000 0.00004 0.00016 0.00020 3.04142 D26 -1.14865 0.00000 0.00002 0.00014 0.00016 -1.14849 D27 0.96470 0.00000 0.00001 0.00013 0.00014 0.96483 D28 -1.03751 0.00000 0.00006 0.00013 0.00019 -1.03732 D29 1.05580 0.00000 0.00004 0.00012 0.00015 1.05595 D30 -3.11404 0.00000 0.00003 0.00010 0.00013 -3.11391 D31 0.99118 0.00000 0.00011 0.00015 0.00026 0.99144 D32 3.08449 0.00000 0.00008 0.00014 0.00022 3.08471 D33 -1.08535 0.00000 0.00007 0.00013 0.00020 -1.08515 D34 -2.78737 0.00000 -0.00005 -0.00007 -0.00012 -2.78750 D35 -0.68506 0.00000 -0.00002 -0.00007 -0.00009 -0.68515 D36 1.33876 0.00000 -0.00002 -0.00010 -0.00012 1.33864 D37 1.25212 0.00000 -0.00005 -0.00006 -0.00011 1.25202 D38 -2.92875 0.00000 -0.00002 -0.00005 -0.00007 -2.92882 D39 -0.90493 0.00000 -0.00002 -0.00008 -0.00010 -0.90503 D40 -0.78025 0.00000 -0.00011 -0.00009 -0.00020 -0.78045 D41 1.32206 0.00000 -0.00007 -0.00009 -0.00016 1.32190 D42 -2.93731 0.00000 -0.00007 -0.00012 -0.00019 -2.93750 D43 -3.02737 0.00000 -0.00024 0.00019 -0.00004 -3.02741 D44 0.12772 0.00000 -0.00029 0.00013 -0.00016 0.12756 D45 1.13273 0.00000 -0.00025 0.00020 -0.00005 1.13269 D46 -1.99537 0.00000 -0.00030 0.00014 -0.00016 -1.99553 D47 -0.87658 0.00000 -0.00027 0.00019 -0.00008 -0.87666 D48 2.27851 0.00000 -0.00033 0.00013 -0.00020 2.27831 D49 -3.12757 0.00000 0.00014 0.00031 0.00045 -3.12713 D50 -0.04672 0.00000 -0.00018 -0.00064 -0.00082 -0.04754 D51 0.00053 0.00000 0.00019 0.00037 0.00056 0.00109 D52 3.08138 0.00000 -0.00013 -0.00058 -0.00071 3.08068 D53 -0.06238 0.00000 -0.00006 -0.00089 -0.00095 -0.06333 D54 2.03313 0.00000 -0.00004 -0.00091 -0.00095 2.03218 D55 -2.16030 0.00000 -0.00005 -0.00090 -0.00095 -2.16125 D56 3.13359 0.00000 0.00022 -0.00004 0.00018 3.13378 D57 -1.05408 0.00000 0.00024 -0.00005 0.00018 -1.05390 D58 1.03567 0.00000 0.00023 -0.00005 0.00018 1.03585 D59 0.04291 0.00000 0.00110 0.00193 0.00304 0.04595 D60 2.14561 0.00000 0.00102 0.00183 0.00285 2.14846 D61 -2.05840 0.00000 0.00101 0.00183 0.00285 -2.05555 D62 3.12589 0.00000 0.00080 0.00101 0.00181 3.12771 D63 -1.05459 0.00000 0.00071 0.00091 0.00162 -1.05297 D64 1.02458 0.00000 0.00071 0.00092 0.00162 1.02621 D65 3.13650 0.00000 -0.00003 0.00005 0.00001 3.13651 D66 -0.01221 0.00000 -0.00003 0.00004 0.00000 -0.01220 D67 -0.01095 0.00000 0.00003 -0.00007 -0.00004 -0.01099 D68 3.12353 0.00000 0.00003 -0.00007 -0.00005 3.12348 D69 -3.13683 0.00000 0.00003 -0.00002 0.00001 -3.13682 D70 0.01514 0.00000 0.00006 -0.00008 -0.00002 0.01511 D71 0.01048 0.00000 -0.00003 0.00009 0.00005 0.01053 D72 -3.12074 0.00000 0.00000 0.00003 0.00003 -3.12072 D73 0.00409 0.00000 -0.00001 0.00000 0.00000 0.00409 D74 3.14091 0.00000 -0.00001 0.00000 -0.00001 3.14090 D75 -3.13044 0.00000 -0.00001 0.00001 0.00001 -3.13044 D76 0.00637 0.00000 -0.00001 0.00001 0.00000 0.00637 D77 0.00363 0.00000 -0.00001 0.00004 0.00003 0.00366 D78 3.13714 0.00000 0.00002 -0.00002 0.00000 3.13714 D79 -3.13316 0.00000 -0.00001 0.00005 0.00003 -3.13313 D80 0.00034 0.00000 0.00002 -0.00001 0.00001 0.00035 D81 -0.00413 0.00000 0.00001 -0.00002 -0.00001 -0.00414 D82 3.12900 0.00000 0.00003 -0.00004 -0.00001 3.12899 D83 -3.13763 0.00000 -0.00003 0.00004 0.00001 -3.13761 D84 -0.00450 0.00000 -0.00001 0.00002 0.00002 -0.00448 D85 -0.00309 0.00000 0.00001 -0.00004 -0.00003 -0.00312 D86 3.12811 0.00000 -0.00001 0.00001 0.00000 3.12811 D87 -3.13625 0.00000 0.00000 -0.00003 -0.00003 -3.13629 D88 -0.00506 0.00000 -0.00003 0.00003 0.00000 -0.00506 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003955 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-1.772924D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043239 -0.103464 -0.119774 2 6 0 0.101371 0.193079 1.384414 3 1 0 1.148244 0.390013 1.639901 4 1 0 -0.488640 1.075707 1.658068 5 1 0 -0.238440 -0.637337 2.011146 6 6 0 -1.543034 -0.203256 -0.549474 7 6 0 -2.325802 -1.352364 0.103182 8 1 0 -3.379715 -1.278694 -0.177142 9 1 0 -1.949850 -2.330725 -0.218685 10 1 0 -2.271609 -1.311708 1.196471 11 6 0 -1.667959 -0.260825 -2.082853 12 6 0 -3.061194 0.133114 -2.588745 13 7 0 -3.312001 -0.020389 -3.934738 14 6 0 -4.615913 0.359041 -4.458602 15 1 0 -5.245112 0.669016 -3.625830 16 1 0 -4.520499 1.188208 -5.173299 17 1 0 -5.080429 -0.489715 -4.977947 18 6 0 -2.356176 -0.470787 -4.931078 19 1 0 -1.398985 -0.726177 -4.480823 20 1 0 -2.736505 -1.358045 -5.456202 21 1 0 -2.183594 0.313792 -5.681805 22 8 0 -3.915311 0.581400 -1.826882 23 1 0 -0.938625 0.421616 -2.543012 24 1 0 -1.404142 -1.264744 -2.437040 25 1 0 -2.012758 0.733938 -0.226750 26 6 0 0.820605 -1.280346 -0.563932 27 6 0 0.818679 -2.512327 0.110191 28 6 0 1.614999 -3.573738 -0.322346 29 6 0 2.438991 -3.428270 -1.439605 30 6 0 2.461322 -2.208814 -2.116810 31 6 0 1.662012 -1.151376 -1.679397 32 1 0 1.697701 -0.201132 -2.208399 33 1 0 3.106553 -2.075885 -2.981723 34 1 0 3.061946 -4.253847 -1.773442 35 1 0 1.593915 -4.516105 0.219322 36 1 0 0.193980 -2.646363 0.987990 37 1 0 0.348091 0.779249 -0.646100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539945 0.000000 3 H 2.181653 1.095445 0.000000 4 H 2.179346 1.096372 1.774794 0.000000 5 H 2.205435 1.094466 1.765266 1.766857 0.000000 6 C 1.563325 2.569255 3.519703 2.760568 2.906401 7 C 2.611427 3.149780 4.179280 3.418824 2.916962 8 H 3.537870 4.089319 5.156418 4.155660 3.881694 9 H 2.933537 3.625882 4.522715 4.154650 3.281560 10 H 2.856218 2.816157 3.845502 3.015261 2.291778 11 C 2.553068 3.918992 4.713119 4.143863 4.352714 12 C 3.906384 5.078524 5.972170 5.053903 5.451654 13 N 5.024505 6.323768 7.151140 6.360210 6.721676 14 C 6.320497 7.511401 8.391555 7.413612 7.874813 15 H 6.320493 7.342611 8.287386 7.121025 7.651720 16 H 6.874038 8.084279 8.898959 7.933229 8.560660 17 H 7.008874 8.233887 9.130509 8.220205 8.503768 18 C 5.351005 6.809236 7.496646 7.021124 7.259960 19 H 4.609183 6.123488 6.722910 6.462314 6.595485 20 H 6.107792 7.566608 8.276573 7.847858 7.907024 21 H 5.974229 7.427455 8.044522 7.571467 7.991856 22 O 4.286747 5.157223 6.139610 4.912361 5.452996 23 H 2.636192 4.069213 4.674696 4.275441 4.727790 24 H 2.927516 4.358363 5.086683 4.804764 4.640997 25 H 2.142823 2.712549 3.687087 2.447914 3.168088 26 C 1.525960 2.546435 2.784659 3.493192 2.857632 27 C 2.568737 3.075288 3.297303 4.120557 2.871710 28 C 3.851440 4.403750 4.447427 5.474000 4.183644 29 C 4.354051 5.153030 5.072344 6.201001 5.183206 30 C 3.833207 4.857677 4.752994 5.808619 5.176705 31 C 2.537406 3.691896 3.695616 4.552348 4.182830 32 H 2.720803 3.951199 3.932018 4.621685 4.662990 33 H 4.690671 5.765628 5.592409 6.662252 6.179575 34 H 5.440816 6.205821 6.072776 7.265402 6.188280 35 H 4.718756 5.075583 5.127053 6.138028 4.648978 36 H 2.783837 2.868477 3.248875 3.843017 2.295653 37 H 1.099700 2.127781 2.453069 2.469250 3.067848 6 7 8 9 10 6 C 0.000000 7 C 1.535947 0.000000 8 H 2.160693 1.093043 0.000000 9 H 2.191129 1.096417 1.775672 0.000000 10 H 2.192672 1.095386 1.765163 1.773300 0.000000 11 C 1.539536 2.530408 2.756428 2.799834 3.496100 12 C 2.564485 3.161316 2.812559 3.594826 4.127810 13 N 3.823963 4.364807 3.963261 4.582811 5.392515 14 C 5.004003 5.383622 4.747764 5.685036 6.345629 15 H 4.891851 5.149163 4.377982 5.609442 6.001631 16 H 5.672850 6.253995 5.687581 6.598434 7.202851 17 H 5.675085 5.843801 5.153896 5.986687 6.832904 18 C 4.464440 5.110956 4.929528 5.082432 6.185560 19 H 3.968589 4.718496 4.769720 4.587357 5.773732 20 H 5.180144 5.574537 5.318692 5.384841 6.669058 21 H 5.197930 6.021824 5.853889 6.074025 7.068286 22 O 2.806271 3.160875 2.543316 3.863911 3.927630 23 H 2.174849 3.474710 3.800962 3.741718 4.331858 24 H 2.170012 2.703675 3.001703 2.520954 3.735921 25 H 1.096871 2.135300 2.433458 3.065320 2.505440 26 C 2.597522 3.217158 4.218092 2.982937 3.558341 27 C 3.368183 3.351614 4.385307 2.793902 3.488749 28 C 4.624382 4.543730 5.498679 3.776767 4.746505 29 C 5.200920 5.421516 6.330232 4.685848 5.798145 30 C 4.744857 5.345879 6.224560 4.803767 5.846646 31 C 3.528169 4.372716 5.262318 4.070638 4.875418 32 H 3.640660 4.780933 5.573805 4.668914 5.346208 33 H 5.571466 6.288927 7.111460 5.767715 6.853167 34 H 6.253897 6.400637 7.272875 5.588718 6.776679 35 H 5.388150 5.038544 5.947690 4.186407 5.115199 36 H 3.368944 2.967595 3.999918 2.480262 2.811387 37 H 2.133309 3.500699 4.283875 3.890392 3.824918 11 12 13 14 15 11 C 0.000000 12 C 1.533694 0.000000 13 N 2.488003 1.377738 0.000000 14 C 3.836515 2.442245 1.455537 0.000000 15 H 4.005172 2.476335 2.075481 1.088800 0.000000 16 H 4.448318 3.150034 2.110737 1.098824 1.785857 17 H 4.480949 3.189594 2.106155 1.098126 1.788295 18 C 2.937705 2.519577 1.452293 2.453214 3.368794 19 H 2.457470 2.661067 2.110919 3.395117 4.179745 20 H 3.704749 3.248274 2.106033 2.734184 3.708415 21 H 3.680831 3.220224 2.106471 2.722948 3.704876 22 O 2.413598 1.229192 2.273585 2.732441 2.238808 23 H 1.099727 2.142574 2.786607 4.146787 4.447418 24 H 1.096769 2.173210 2.726067 4.127816 4.461580 25 H 2.133907 2.653155 4.000776 4.982523 4.691063 26 C 3.088608 4.600664 5.479805 6.885621 7.068816 27 C 4.007752 5.416275 6.295532 7.658552 7.800536 28 C 4.985238 6.383110 7.067601 8.449830 8.716369 29 C 5.226234 6.652520 7.135352 8.557438 8.978462 30 C 4.565827 6.017103 6.436251 7.884486 8.363502 31 C 3.470529 4.978504 5.577320 7.029771 7.403431 32 H 3.368531 4.785757 5.301889 6.725989 7.139252 33 H 5.186365 6.563171 6.806698 8.230827 8.814741 34 H 6.197739 7.576476 7.951136 9.350847 9.832250 35 H 5.835002 7.153357 7.844469 9.176709 9.404412 36 H 4.311344 5.578054 6.589453 7.863389 7.865290 37 H 2.685232 3.976755 4.985061 6.273203 6.338364 16 17 18 19 20 16 H 0.000000 17 H 1.779637 0.000000 18 C 2.737742 2.724722 0.000000 19 H 3.726694 3.722375 1.088195 0.000000 20 H 3.121870 2.544937 1.098923 1.771886 0.000000 21 H 2.546430 3.087505 1.099517 1.771865 1.775287 22 O 3.454414 3.526187 3.629605 3.883949 4.280537 23 H 4.509534 4.890191 2.916966 2.298798 3.858269 24 H 4.818275 4.535633 2.785133 2.113559 3.301399 25 H 5.564484 5.786346 4.868265 4.539361 5.678677 26 C 7.474452 7.411534 5.460704 4.536047 6.049246 27 C 8.373533 8.048576 6.297776 5.402386 6.704956 28 C 9.157085 8.718633 6.829271 5.872447 7.085291 29 C 9.148052 8.814570 6.628025 5.592886 6.870564 30 C 8.344322 8.247388 5.843726 4.763270 6.236406 31 C 7.476928 7.535167 5.213680 4.171149 5.801200 32 H 7.027583 7.327805 4.890768 3.876732 5.616837 33 H 8.580748 8.574819 6.018117 4.936485 6.385896 34 H 9.933200 9.525535 7.323814 6.298752 7.454557 35 H 9.950157 9.368580 7.648166 6.738870 7.806245 36 H 8.654001 8.250026 6.802337 6.011037 7.195493 37 H 6.660777 7.060028 5.218878 4.474783 6.100806 21 22 23 24 25 21 H 0.000000 22 O 4.234488 0.000000 23 H 3.378401 3.065785 0.000000 24 H 3.691588 3.175927 1.752639 0.000000 25 H 5.473877 2.490662 2.572232 3.041468 0.000000 26 C 6.144845 5.243095 3.147750 2.908312 3.492704 27 C 7.109698 5.977798 4.328467 3.603579 4.320741 28 C 7.633216 7.079063 5.235953 4.349551 5.632569 29 C 7.305312 7.523603 5.239029 4.521659 6.213942 30 C 6.375577 6.966405 4.319774 3.991945 5.678865 31 C 5.740616 5.842157 3.159659 3.160408 4.378188 32 H 5.233942 5.680125 2.729468 3.287093 4.309153 33 H 6.402082 7.596144 4.774248 4.615301 6.456960 34 H 7.978365 8.489087 6.201351 5.414891 7.281682 35 H 8.510040 7.779659 6.198818 5.159065 6.385141 36 H 7.674734 5.935338 4.812823 4.024139 4.215652 37 H 5.655476 4.428317 2.319874 3.233526 2.398232 26 27 28 29 30 26 C 0.000000 27 C 1.404358 0.000000 28 C 2.439072 1.395639 0.000000 29 C 2.828348 2.422031 1.395848 0.000000 30 C 2.442424 2.783870 2.408190 1.395055 0.000000 31 C 1.403162 2.401256 2.776984 2.417736 1.395851 32 H 2.153666 3.389715 3.865037 3.399261 2.149952 33 H 3.421134 3.871019 3.397143 2.157015 1.087230 34 H 3.915129 3.407817 2.159140 1.086783 2.158891 35 H 3.417840 2.151285 1.087154 2.156288 3.396101 36 H 2.160352 1.085700 2.143898 3.397745 3.869376 37 H 2.114700 3.409971 4.545148 4.764948 3.944268 31 32 33 34 35 31 C 0.000000 32 H 1.088154 0.000000 33 H 2.153478 2.469331 0.000000 34 H 3.404995 4.298238 2.491074 0.000000 35 H 3.864088 4.952131 4.299935 2.488977 0.000000 36 H 3.391911 4.296189 4.956526 4.293570 2.458985 37 H 2.553704 2.285470 4.606088 5.828204 5.508340 36 37 36 H 0.000000 37 H 3.798528 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119408 -1.261083 -0.884235 2 6 0 -1.840353 -2.618900 -0.973677 3 1 0 -2.726305 -2.543878 -1.613568 4 1 0 -1.174054 -3.377623 -1.400778 5 1 0 -2.171620 -2.984116 0.003429 6 6 0 0.247128 -1.378525 -0.134056 7 6 0 0.140542 -1.807510 1.336911 8 1 0 1.143412 -1.960109 1.743983 9 1 0 -0.366909 -1.047811 1.943113 10 1 0 -0.407053 -2.749800 1.446913 11 6 0 1.054062 -0.073863 -0.263998 12 6 0 2.553114 -0.264301 -0.001715 13 7 0 3.336432 0.868265 0.041515 14 6 0 4.767267 0.729849 0.269855 15 1 0 4.988821 -0.322305 0.441234 16 1 0 5.335258 1.086106 -0.600709 17 1 0 5.073248 1.319977 1.143930 18 6 0 2.879776 2.226577 -0.194302 19 1 0 1.806725 2.263037 -0.371503 20 1 0 3.107033 2.864936 0.670848 21 1 0 3.386783 2.656976 -1.069881 22 8 0 3.039029 -1.383194 0.149537 23 1 0 0.940372 0.336341 -1.278004 24 1 0 0.642220 0.683684 0.413800 25 1 0 0.814012 -2.157104 -0.659017 26 6 0 -2.031867 -0.153757 -0.364807 27 6 0 -2.803439 -0.298316 0.799667 28 6 0 -3.624971 0.734073 1.254713 29 6 0 -3.699712 1.938176 0.552615 30 6 0 -2.947595 2.097020 -0.611545 31 6 0 -2.127448 1.060781 -1.060957 32 1 0 -1.555377 1.192088 -1.977239 33 1 0 -3.003859 3.024481 -1.176096 34 1 0 -4.342794 2.740181 0.905220 35 1 0 -4.211839 0.594100 2.159090 36 1 0 -2.770118 -1.229350 1.357170 37 1 0 -0.857790 -0.983447 -1.915650 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8283939 0.2874650 0.2398772 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1102.4988492755 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000002 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -676.130673891 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009390 0.000007120 -0.000010332 2 6 0.000014360 0.000011527 -0.000000033 3 1 0.000009906 0.000001579 -0.000009614 4 1 0.000012374 0.000004053 -0.000009707 5 1 0.000007180 0.000003878 -0.000002920 6 6 0.000017943 0.000010582 0.000009763 7 6 0.000004530 -0.000003181 -0.000001689 8 1 0.000004328 0.000009160 0.000011949 9 1 0.000002257 0.000006133 0.000010230 10 1 0.000006481 0.000005787 0.000009694 11 6 0.000006205 -0.000002241 0.000004090 12 6 -0.000015641 0.000007707 -0.000004518 13 7 -0.000010555 -0.000016927 0.000009543 14 6 -0.000004157 -0.000007813 0.000010725 15 1 -0.000002381 0.000005199 0.000008227 16 1 -0.000012760 0.000002699 0.000006213 17 1 -0.000001856 -0.000001078 0.000011499 18 6 -0.000012367 -0.000001124 0.000005278 19 1 -0.000008949 -0.000007314 0.000001343 20 1 -0.000012051 -0.000005099 0.000007725 21 1 -0.000007738 -0.000007122 -0.000000664 22 8 0.000007313 0.000003899 -0.000000332 23 1 -0.000001859 -0.000002622 -0.000004647 24 1 -0.000001721 -0.000002922 -0.000002000 25 1 0.000002196 0.000001323 -0.000002440 26 6 -0.000006644 -0.000001103 -0.000001276 27 6 0.000006868 0.000002694 -0.000007662 28 6 0.000002229 -0.000001045 -0.000002896 29 6 -0.000004998 -0.000003775 -0.000002478 30 6 -0.000005997 -0.000002433 -0.000006026 31 6 0.000004054 -0.000007120 -0.000010628 32 1 -0.000001911 -0.000003908 -0.000010477 33 1 -0.000005840 -0.000007146 -0.000008773 34 1 -0.000004865 -0.000005952 -0.000003649 35 1 -0.000000429 0.000001489 0.000001142 36 1 0.000001224 0.000007412 0.000002975 37 1 0.000003881 -0.000002313 -0.000007633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017943 RMS 0.000007060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010041 RMS 0.000002910 Search for a local minimum. Step number 22 out of a maximum of 201 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 8 11 10 12 13 14 15 16 17 18 19 20 21 22 DE= -8.20D-08 DEPred=-1.77D-08 R= 4.63D+00 Trust test= 4.63D+00 RLast= 6.31D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 0 1 1 0 1 1 -1 -1 1 0 -1 0 -1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00028 0.00137 0.00215 0.00236 0.00259 Eigenvalues --- 0.00437 0.00513 0.00645 0.00753 0.01353 Eigenvalues --- 0.01653 0.01764 0.01765 0.01766 0.01770 Eigenvalues --- 0.01773 0.01799 0.01838 0.01914 0.03371 Eigenvalues --- 0.03757 0.04385 0.04542 0.04995 0.05117 Eigenvalues --- 0.05228 0.05321 0.05405 0.05497 0.05622 Eigenvalues --- 0.05630 0.05956 0.06549 0.07069 0.07093 Eigenvalues --- 0.07275 0.09527 0.13018 0.14989 0.15181 Eigenvalues --- 0.15682 0.15814 0.15945 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16013 0.16024 0.16041 Eigenvalues --- 0.16066 0.16096 0.16209 0.16325 0.17240 Eigenvalues --- 0.18383 0.18811 0.19678 0.20742 0.21995 Eigenvalues --- 0.22130 0.22963 0.23800 0.24163 0.25020 Eigenvalues --- 0.25727 0.27696 0.28311 0.28662 0.29156 Eigenvalues --- 0.29400 0.30228 0.31176 0.32001 0.33578 Eigenvalues --- 0.34442 0.34595 0.34607 0.34675 0.34739 Eigenvalues --- 0.34787 0.34800 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34815 0.34818 0.34838 Eigenvalues --- 0.34890 0.34977 0.35058 0.35121 0.35839 Eigenvalues --- 0.37264 0.38268 0.39844 0.40623 0.41837 Eigenvalues --- 0.42000 0.43387 0.43979 0.51118 0.82055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.90441959D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.85629 -0.75127 -0.16046 0.04926 0.00618 Iteration 1 RMS(Cart)= 0.00117121 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91007 0.00000 0.00000 -0.00001 -0.00001 2.91007 R2 2.95426 -0.00001 0.00006 0.00000 0.00005 2.95431 R3 2.88365 -0.00001 0.00002 -0.00001 0.00001 2.88366 R4 2.07813 0.00000 0.00001 0.00000 0.00000 2.07814 R5 2.07009 0.00000 0.00001 0.00000 0.00001 2.07010 R6 2.07184 0.00000 0.00001 0.00000 0.00001 2.07185 R7 2.06824 0.00000 -0.00001 0.00000 0.00000 2.06824 R8 2.90252 0.00001 -0.00004 0.00001 -0.00003 2.90249 R9 2.90930 0.00001 -0.00003 0.00001 -0.00001 2.90929 R10 2.07279 0.00000 0.00001 0.00000 0.00000 2.07279 R11 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R12 2.07193 0.00000 0.00001 0.00000 0.00001 2.07194 R13 2.06998 0.00000 -0.00001 0.00000 -0.00001 2.06997 R14 2.89826 0.00001 -0.00004 0.00000 -0.00005 2.89821 R15 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 R16 2.07259 0.00000 0.00000 0.00001 0.00001 2.07260 R17 2.60355 -0.00001 0.00003 0.00000 0.00003 2.60358 R18 2.32284 -0.00001 0.00001 0.00000 0.00001 2.32284 R19 2.75057 -0.00001 0.00002 0.00000 0.00001 2.75058 R20 2.74444 0.00000 0.00001 -0.00001 0.00001 2.74444 R21 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R22 2.07648 0.00000 0.00001 0.00001 0.00002 2.07650 R23 2.07516 0.00000 -0.00001 -0.00001 -0.00003 2.07513 R24 2.05639 0.00000 0.00000 0.00000 0.00001 2.05640 R25 2.07666 0.00000 -0.00003 -0.00003 -0.00006 2.07661 R26 2.07779 0.00000 0.00003 0.00003 0.00005 2.07784 R27 2.65385 -0.00001 0.00001 0.00000 0.00001 2.65386 R28 2.65159 0.00000 0.00000 0.00000 -0.00001 2.65159 R29 2.63738 0.00000 0.00000 0.00000 0.00000 2.63737 R30 2.05168 0.00000 -0.00001 0.00000 0.00000 2.05167 R31 2.63777 0.00000 0.00001 0.00000 0.00001 2.63778 R32 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R33 2.63627 0.00000 -0.00001 0.00000 -0.00001 2.63627 R34 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R35 2.63778 -0.00001 0.00002 -0.00001 0.00001 2.63779 R36 2.05457 0.00000 0.00000 0.00000 0.00000 2.05457 R37 2.05631 0.00000 0.00000 0.00000 0.00000 2.05631 A1 1.95073 0.00000 0.00002 -0.00001 0.00001 1.95075 A2 1.96023 0.00000 -0.00003 0.00001 -0.00002 1.96021 A3 1.85408 0.00000 -0.00002 0.00001 -0.00001 1.85407 A4 1.99749 -0.00001 0.00005 -0.00003 0.00002 1.99751 A5 1.83493 0.00000 -0.00001 0.00001 -0.00001 1.83493 A6 1.85283 0.00000 -0.00002 0.00002 0.00000 1.85283 A7 1.93069 0.00000 -0.00003 0.00001 -0.00002 1.93067 A8 1.92655 0.00000 0.00004 -0.00001 0.00003 1.92658 A9 1.96500 0.00000 0.00003 -0.00001 0.00002 1.96502 A10 1.88741 0.00000 -0.00003 0.00001 -0.00002 1.88738 A11 1.87503 0.00000 -0.00002 0.00001 -0.00001 1.87502 A12 1.87633 0.00000 0.00000 0.00000 0.00000 1.87634 A13 2.00411 0.00000 -0.00003 -0.00001 -0.00005 2.00407 A14 1.93264 0.00000 -0.00002 -0.00001 -0.00003 1.93261 A15 1.84983 0.00000 -0.00005 -0.00001 -0.00006 1.84977 A16 1.93253 0.00000 0.00005 0.00003 0.00008 1.93260 A17 1.87126 0.00000 0.00005 0.00000 0.00004 1.87131 A18 1.86528 0.00000 0.00001 0.00001 0.00002 1.86530 A19 1.90921 0.00000 0.00004 0.00001 0.00004 1.90925 A20 1.94776 0.00000 -0.00002 0.00001 -0.00002 1.94774 A21 1.95102 0.00000 -0.00002 0.00000 -0.00002 1.95099 A22 1.89175 0.00000 -0.00004 0.00001 -0.00003 1.89172 A23 1.87672 0.00000 0.00004 -0.00002 0.00002 1.87674 A24 1.88510 0.00000 0.00001 -0.00001 0.00001 1.88511 A25 1.97430 0.00001 0.00000 0.00002 0.00002 1.97432 A26 1.91743 0.00000 -0.00002 0.00001 -0.00001 1.91743 A27 1.91384 0.00000 -0.00004 0.00000 -0.00003 1.91381 A28 1.88078 0.00000 0.00003 -0.00001 0.00001 1.88080 A29 1.92528 0.00000 0.00002 0.00000 0.00002 1.92529 A30 1.84769 0.00000 0.00001 -0.00002 -0.00002 1.84767 A31 2.04767 0.00000 0.00002 -0.00002 0.00000 2.04767 A32 2.11818 0.00000 0.00000 0.00000 0.00000 2.11818 A33 2.11726 0.00000 -0.00002 0.00002 0.00000 2.11726 A34 2.07791 0.00000 -0.00002 -0.00001 -0.00003 2.07788 A35 2.19565 0.00000 -0.00003 -0.00003 -0.00007 2.19558 A36 2.00812 0.00000 -0.00001 -0.00001 -0.00002 2.00810 A37 1.89296 0.00000 0.00000 0.00000 0.00001 1.89297 A38 1.93159 0.00001 0.00003 0.00004 0.00007 1.93166 A39 1.92589 -0.00001 -0.00004 -0.00005 -0.00008 1.92580 A40 1.91010 -0.00001 -0.00002 -0.00004 -0.00005 1.91004 A41 1.91487 0.00001 0.00002 0.00003 0.00005 1.91492 A42 1.88847 0.00000 0.00000 0.00000 0.00000 1.88848 A43 1.94748 0.00000 0.00000 0.00000 -0.00001 1.94747 A44 1.92884 0.00000 -0.00017 -0.00013 -0.00030 1.92854 A45 1.92882 0.00000 0.00015 0.00014 0.00030 1.92912 A46 1.88879 0.00000 -0.00004 -0.00005 -0.00009 1.88870 A47 1.88800 0.00000 0.00005 0.00003 0.00009 1.88809 A48 1.87987 0.00000 0.00001 0.00000 0.00001 1.87989 A49 2.13658 0.00000 0.00002 0.00001 0.00002 2.13660 A50 2.09435 0.00000 -0.00001 -0.00001 -0.00002 2.09434 A51 2.05224 0.00000 -0.00001 0.00000 -0.00001 2.05223 A52 2.11486 0.00000 -0.00001 0.00000 0.00000 2.11486 A53 2.09116 0.00000 0.00003 0.00000 0.00002 2.09118 A54 2.07714 0.00000 -0.00002 0.00000 -0.00002 2.07712 A55 2.10091 0.00000 0.00001 0.00000 0.00001 2.10092 A56 2.08720 0.00000 0.00000 0.00000 0.00000 2.08720 A57 2.09507 0.00000 -0.00002 0.00000 -0.00001 2.09506 A58 2.08185 0.00000 -0.00001 0.00000 0.00000 2.08184 A59 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A60 2.10104 0.00000 0.00001 0.00000 0.00001 2.10105 A61 2.09546 0.00000 0.00000 0.00000 0.00000 2.09545 A62 2.09734 0.00000 0.00000 0.00000 0.00001 2.09734 A63 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A64 2.12100 0.00000 0.00001 0.00000 0.00001 2.12101 A65 2.07876 0.00000 0.00000 0.00000 0.00000 2.07877 A66 2.08337 0.00000 -0.00001 0.00000 -0.00001 2.08336 D1 -3.01106 0.00000 0.00026 -0.00009 0.00017 -3.01090 D2 -0.92279 0.00000 0.00023 -0.00008 0.00014 -0.92265 D3 1.17405 -0.00001 0.00028 -0.00009 0.00018 1.17423 D4 0.99952 0.00000 0.00019 -0.00005 0.00014 0.99967 D5 3.08780 0.00000 0.00016 -0.00004 0.00012 3.08792 D6 -1.09855 0.00000 0.00022 -0.00006 0.00016 -1.09839 D7 -1.01886 0.00000 0.00024 -0.00008 0.00016 -1.01870 D8 1.06941 0.00000 0.00021 -0.00007 0.00014 1.06955 D9 -3.11693 0.00000 0.00027 -0.00009 0.00018 -3.11675 D10 -1.10461 0.00000 -0.00005 0.00003 -0.00001 -1.10463 D11 2.97419 0.00000 -0.00007 0.00001 -0.00006 2.97413 D12 0.95749 0.00000 -0.00005 0.00002 -0.00003 0.95746 D13 1.14855 0.00000 -0.00002 0.00001 -0.00001 1.14854 D14 -1.05583 0.00000 -0.00004 -0.00001 -0.00005 -1.05589 D15 -3.07253 0.00000 -0.00002 -0.00001 -0.00003 -3.07256 D16 -3.10862 0.00000 -0.00003 0.00003 0.00000 -3.10863 D17 0.97018 0.00000 -0.00005 0.00001 -0.00005 0.97013 D18 -1.04652 0.00000 -0.00003 0.00001 -0.00002 -1.04654 D19 0.87040 0.00000 0.00003 0.00000 0.00002 0.87042 D20 -2.26515 0.00000 0.00007 -0.00007 0.00000 -2.26515 D21 -1.37801 0.00000 -0.00003 0.00003 0.00000 -1.37801 D22 1.76963 0.00000 0.00002 -0.00004 -0.00002 1.76961 D23 2.88953 0.00000 -0.00002 0.00002 0.00000 2.88953 D24 -0.24601 0.00000 0.00003 -0.00005 -0.00002 -0.24603 D25 3.04142 0.00000 0.00018 -0.00011 0.00007 3.04149 D26 -1.14849 0.00000 0.00015 -0.00009 0.00005 -1.14844 D27 0.96483 0.00000 0.00012 -0.00009 0.00003 0.96486 D28 -1.03732 0.00000 0.00017 -0.00011 0.00006 -1.03726 D29 1.05595 0.00000 0.00013 -0.00009 0.00004 1.05599 D30 -3.11391 0.00000 0.00011 -0.00010 0.00002 -3.11389 D31 0.99144 0.00000 0.00024 -0.00009 0.00015 0.99159 D32 3.08471 0.00000 0.00020 -0.00007 0.00013 3.08484 D33 -1.08515 0.00000 0.00018 -0.00007 0.00011 -1.08504 D34 -2.78750 0.00000 -0.00010 0.00004 -0.00007 -2.78756 D35 -0.68515 0.00000 -0.00008 0.00004 -0.00004 -0.68518 D36 1.33864 0.00000 -0.00010 0.00002 -0.00008 1.33856 D37 1.25202 0.00000 -0.00008 0.00004 -0.00004 1.25198 D38 -2.92882 0.00000 -0.00006 0.00004 -0.00001 -2.92883 D39 -0.90503 0.00000 -0.00008 0.00002 -0.00006 -0.90509 D40 -0.78045 0.00000 -0.00017 0.00002 -0.00014 -0.78059 D41 1.32190 0.00000 -0.00014 0.00003 -0.00012 1.32179 D42 -2.93750 0.00000 -0.00017 0.00001 -0.00016 -2.93766 D43 -3.02741 0.00000 -0.00001 -0.00006 -0.00006 -3.02747 D44 0.12756 0.00000 -0.00013 -0.00013 -0.00026 0.12730 D45 1.13269 0.00000 -0.00001 -0.00007 -0.00008 1.13261 D46 -1.99553 0.00000 -0.00013 -0.00015 -0.00028 -1.99580 D47 -0.87666 0.00000 -0.00004 -0.00004 -0.00008 -0.87674 D48 2.27831 0.00000 -0.00016 -0.00011 -0.00027 2.27803 D49 -3.12713 0.00000 0.00042 0.00038 0.00080 -3.12633 D50 -0.04754 0.00000 -0.00081 -0.00081 -0.00162 -0.04917 D51 0.00109 0.00000 0.00054 0.00045 0.00099 0.00209 D52 3.08068 0.00000 -0.00069 -0.00074 -0.00143 3.07925 D53 -0.06333 0.00000 -0.00090 -0.00119 -0.00210 -0.06542 D54 2.03218 0.00000 -0.00090 -0.00121 -0.00211 2.03007 D55 -2.16125 0.00000 -0.00091 -0.00121 -0.00211 -2.16336 D56 3.13378 0.00000 0.00020 -0.00013 0.00007 3.13385 D57 -1.05390 0.00000 0.00020 -0.00014 0.00006 -1.05384 D58 1.03585 0.00000 0.00020 -0.00014 0.00006 1.03591 D59 0.04595 0.00000 0.00268 0.00259 0.00528 0.05122 D60 2.14846 0.00000 0.00251 0.00244 0.00495 2.15341 D61 -2.05555 0.00000 0.00252 0.00245 0.00497 -2.05058 D62 3.12771 0.00000 0.00149 0.00144 0.00294 3.13065 D63 -1.05297 0.00000 0.00133 0.00129 0.00262 -1.05035 D64 1.02621 0.00000 0.00133 0.00130 0.00263 1.02884 D65 3.13651 0.00000 0.00001 -0.00001 0.00000 3.13651 D66 -0.01220 0.00000 0.00001 -0.00002 -0.00001 -0.01221 D67 -0.01099 0.00000 -0.00004 0.00005 0.00002 -0.01098 D68 3.12348 0.00000 -0.00004 0.00005 0.00001 3.12349 D69 -3.13682 0.00000 0.00001 -0.00001 -0.00001 -3.13683 D70 0.01511 0.00000 -0.00002 0.00003 0.00001 0.01512 D71 0.01053 0.00000 0.00005 -0.00008 -0.00003 0.01051 D72 -3.12072 0.00000 0.00002 -0.00003 -0.00001 -3.12073 D73 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D74 3.14090 0.00000 0.00000 0.00000 -0.00001 3.14089 D75 -3.13044 0.00000 0.00000 0.00001 0.00001 -3.13043 D76 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D77 0.00366 0.00000 0.00003 -0.00004 -0.00001 0.00365 D78 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D79 -3.13313 0.00000 0.00003 -0.00003 0.00000 -3.13313 D80 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 D81 -0.00414 0.00000 -0.00001 0.00002 0.00000 -0.00414 D82 3.12899 0.00000 -0.00001 0.00002 0.00001 3.12901 D83 -3.13761 0.00000 0.00001 -0.00002 -0.00001 -3.13762 D84 -0.00448 0.00000 0.00001 -0.00002 0.00000 -0.00448 D85 -0.00312 0.00000 -0.00003 0.00005 0.00002 -0.00310 D86 3.12811 0.00000 0.00000 0.00000 0.00000 3.12811 D87 -3.13629 0.00000 -0.00003 0.00004 0.00001 -3.13628 D88 -0.00506 0.00000 0.00000 -0.00001 -0.00001 -0.00507 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.006591 0.001800 NO RMS Displacement 0.001171 0.001200 YES Predicted change in Energy=-2.155893D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043261 -0.103430 -0.120031 2 6 0 0.101554 0.193524 1.384052 3 1 0 1.148444 0.390724 1.639285 4 1 0 -0.488552 1.076120 1.657614 5 1 0 -0.237964 -0.636791 2.011073 6 6 0 -1.543136 -0.203388 -0.549517 7 6 0 -2.325710 -1.352363 0.103563 8 1 0 -3.379668 -1.278925 -0.176646 9 1 0 -1.949689 -2.330780 -0.218073 10 1 0 -2.271359 -1.311372 1.196827 11 6 0 -1.668219 -0.261291 -2.082863 12 6 0 -3.061519 0.132371 -2.588715 13 7 0 -3.312401 -0.021380 -3.934681 14 6 0 -4.616077 0.358742 -4.458647 15 1 0 -5.245763 0.667331 -3.625730 16 1 0 -4.520451 1.189070 -5.171983 17 1 0 -5.080134 -0.489276 -4.979577 18 6 0 -2.355978 -0.470001 -4.931254 19 1 0 -1.399925 -0.728811 -4.480530 20 1 0 -2.737335 -1.354812 -5.459690 21 1 0 -2.180851 0.316652 -5.679258 22 8 0 -3.915717 0.580470 -1.826826 23 1 0 -0.938990 0.421116 -2.543236 24 1 0 -1.404303 -1.265263 -2.436835 25 1 0 -2.012796 0.733888 -0.226930 26 6 0 0.820593 -1.280391 -0.563974 27 6 0 0.818832 -2.512205 0.110465 28 6 0 1.615164 -3.573670 -0.321909 29 6 0 2.439009 -3.428440 -1.439311 30 6 0 2.461167 -2.209162 -2.116835 31 6 0 1.661834 -1.151665 -1.679589 32 1 0 1.697393 -0.201561 -2.208849 33 1 0 3.106267 -2.076407 -2.981872 34 1 0 3.061968 -4.254068 -1.773012 35 1 0 1.594220 -4.515902 0.220001 36 1 0 0.194269 -2.646079 0.988382 37 1 0 0.347963 0.779162 -0.646641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539941 0.000000 3 H 2.181637 1.095450 0.000000 4 H 2.179367 1.096375 1.774785 0.000000 5 H 2.205445 1.094463 1.765259 1.766859 0.000000 6 C 1.563354 2.569287 3.519720 2.760564 2.906533 7 C 2.611399 3.149767 4.179299 3.418735 2.917074 8 H 3.537881 4.089351 5.156465 4.155634 3.881850 9 H 2.933456 3.625812 4.522697 4.154526 3.281569 10 H 2.856161 2.816111 3.845511 3.015102 2.291888 11 C 2.553061 3.918986 4.713078 4.143845 4.352809 12 C 3.906390 5.078548 5.972146 5.053922 5.451800 13 N 5.024496 6.323780 7.151088 6.360218 6.721821 14 C 6.320431 7.511357 8.391395 7.413484 7.875039 15 H 6.320603 7.342766 8.287508 7.121227 7.651950 16 H 6.872991 8.083047 8.897590 7.931731 8.559776 17 H 7.009576 8.234798 9.131206 8.221033 8.505149 18 C 5.350786 6.809025 7.496254 7.020751 7.260146 19 H 4.609294 6.123599 6.723071 6.462599 6.595417 20 H 6.110315 7.569243 8.278987 7.849998 7.910418 21 H 5.970826 7.423940 8.040570 7.567717 7.989058 22 O 4.286815 5.157319 6.139679 4.912479 5.453170 23 H 2.636172 4.069168 4.674590 4.275402 4.727826 24 H 2.927435 4.358308 5.086607 4.804705 4.641036 25 H 2.142801 2.712515 3.686999 2.447846 3.168194 26 C 1.525965 2.546418 2.784683 3.493201 2.857557 27 C 2.568760 3.075301 3.297413 4.120558 2.871638 28 C 3.851454 4.403756 4.447531 5.474001 4.183557 29 C 4.354062 5.153028 5.072408 6.201018 5.183111 30 C 3.833209 4.857662 4.753008 5.808647 5.176609 31 C 2.537395 3.691870 3.695600 4.552374 4.182740 32 H 2.720785 3.951169 3.931957 4.621727 4.662915 33 H 4.690662 5.765603 5.592397 6.662281 6.179472 34 H 5.440827 6.205818 6.072845 7.265418 6.188178 35 H 4.718779 5.075604 5.127188 6.138027 4.648907 36 H 2.783894 2.868535 3.249045 3.843030 2.295639 37 H 1.099702 2.127770 2.452981 2.469318 3.067846 6 7 8 9 10 6 C 0.000000 7 C 1.535930 0.000000 8 H 2.160709 1.093040 0.000000 9 H 2.191104 1.096422 1.775656 0.000000 10 H 2.192636 1.095381 1.765172 1.773304 0.000000 11 C 1.539529 2.530453 2.756501 2.799902 3.496114 12 C 2.564479 3.161362 2.812659 3.594888 4.127842 13 N 3.823972 4.364916 3.963429 4.582955 5.392608 14 C 5.004024 5.383997 4.748283 5.685563 6.345973 15 H 4.891900 5.149126 4.377945 5.609358 6.001616 16 H 5.671908 6.253572 5.687335 6.598438 7.202248 17 H 5.676048 5.845519 5.155897 5.988551 6.834693 18 C 4.464462 5.111640 4.930375 5.083467 6.186149 19 H 3.968556 4.718030 4.769216 4.586619 5.773314 20 H 5.182826 5.578461 5.322490 5.389568 6.672948 21 H 5.195321 6.020599 5.853354 6.073456 7.066767 22 O 2.806260 3.160755 2.543186 3.863771 3.927526 23 H 2.174837 3.474733 3.801026 3.741768 4.331835 24 H 2.169983 2.703739 3.001784 2.521046 3.735962 25 H 1.096873 2.135319 2.433575 3.065331 2.505400 26 C 2.597568 3.217144 4.218083 2.982856 3.558307 27 C 3.368249 3.351630 4.385295 2.793843 3.488761 28 C 4.624442 4.543756 5.498663 3.776736 4.746536 29 C 5.200978 5.421541 6.330224 4.685824 5.798169 30 C 4.744897 5.345883 6.224550 4.803721 5.846638 31 C 3.528190 4.372691 5.262298 4.070557 4.875375 32 H 3.640662 4.780895 5.573788 4.668830 5.346148 33 H 5.571490 6.288921 7.111443 5.767667 6.853150 34 H 6.253953 6.400664 7.272863 5.588701 6.776708 35 H 5.388222 5.038590 5.947681 4.186401 5.115261 36 H 3.369042 2.967642 3.999928 2.480222 2.811442 37 H 2.133329 3.500677 4.283906 3.890323 3.824860 11 12 13 14 15 11 C 0.000000 12 C 1.533669 0.000000 13 N 2.487995 1.377753 0.000000 14 C 3.836491 2.442241 1.455543 0.000000 15 H 4.005197 2.476389 2.075491 1.088798 0.000000 16 H 4.447633 3.149344 2.110804 1.098834 1.785830 17 H 4.481528 3.190215 2.106091 1.098113 1.788316 18 C 2.937670 2.519549 1.452296 2.453206 3.368794 19 H 2.457511 2.661107 2.110918 3.395127 4.179757 20 H 3.706987 3.249508 2.105801 2.732770 3.707382 21 H 3.678432 3.218849 2.106708 2.724333 3.705892 22 O 2.413580 1.229196 2.273602 2.732426 2.238889 23 H 1.099727 2.142562 2.786575 4.146524 4.447551 24 H 1.096772 2.173203 2.726100 4.128028 4.461525 25 H 2.133917 2.653238 4.000852 4.982493 4.691305 26 C 3.088653 4.600682 5.479819 6.885683 7.068851 27 C 4.007832 5.416315 6.295593 7.658809 7.800507 28 C 4.985320 6.383143 7.067657 8.450138 8.716286 29 C 5.226309 6.652542 7.135380 8.557651 8.978390 30 C 4.565871 6.017101 6.436228 7.884517 8.363477 31 C 3.470540 4.978486 5.577275 7.029699 7.403452 32 H 3.368499 4.785713 5.301791 6.725730 7.139323 33 H 5.186384 6.563144 6.806635 8.230761 8.814707 34 H 6.197818 7.576497 7.951166 9.351099 9.832148 35 H 5.835101 7.153407 7.844555 9.177129 9.404303 36 H 4.311452 5.578132 6.589562 7.863746 7.865282 37 H 2.685194 3.976752 4.985011 6.272945 6.338553 16 17 18 19 20 16 H 0.000000 17 H 1.779637 0.000000 18 C 2.737775 2.724652 0.000000 19 H 3.727474 3.721608 1.088197 0.000000 20 H 3.119874 2.543299 1.098893 1.771806 0.000000 21 H 2.547974 3.089484 1.099546 1.771945 1.775296 22 O 3.453429 3.527048 3.629566 3.884015 4.281542 23 H 4.508540 4.890158 2.916261 2.299544 3.859231 24 H 4.818212 4.536455 2.785723 2.112933 3.304942 25 H 5.563189 5.787257 4.868037 4.539627 5.680616 26 C 7.473871 7.412287 5.460813 4.535896 6.052473 27 C 8.373269 8.049756 6.298329 5.401907 6.709136 28 C 9.157111 8.719769 6.829992 5.871806 7.089737 29 C 9.148132 8.815310 6.628569 5.592354 6.874439 30 C 8.344154 8.247698 5.843845 4.763037 6.239312 31 C 7.476397 7.535437 5.213522 4.171144 5.803716 32 H 7.026778 7.327659 4.890130 3.877100 5.618253 33 H 8.580604 8.574788 6.018036 4.936371 6.388111 34 H 9.933471 9.526256 7.324466 6.298141 7.458498 35 H 9.950347 9.369970 7.649105 6.738097 7.811130 36 H 8.653730 8.251525 6.803026 6.010521 7.199951 37 H 6.659445 7.060277 5.218201 4.475243 6.102323 21 22 23 24 25 21 H 0.000000 22 O 4.233272 0.000000 23 H 3.374576 3.065868 0.000000 24 H 3.690364 3.175853 1.752631 0.000000 25 H 5.470850 2.490845 2.572190 3.041472 0.000000 26 C 6.142096 5.243113 3.147815 2.908265 3.492709 27 C 7.107842 5.977766 4.328561 3.603599 4.320772 28 C 7.631875 7.079004 5.236059 4.349579 5.632600 29 C 7.303832 7.523568 5.239142 4.521663 6.213970 30 C 6.373298 6.966405 4.319866 3.991892 5.678876 31 C 5.737554 5.842178 3.159717 3.160304 4.378178 32 H 5.230015 5.680187 2.729479 3.286938 4.309127 33 H 6.399707 7.596144 4.774320 4.615221 6.456956 34 H 7.977305 8.489037 6.201472 5.414905 7.281711 35 H 8.509171 7.779583 6.198934 5.159125 6.385187 36 H 7.673095 5.935318 4.812929 4.024201 4.215720 37 H 5.651199 4.428463 2.319810 3.233405 2.398206 26 27 28 29 30 26 C 0.000000 27 C 1.404363 0.000000 28 C 2.439071 1.395637 0.000000 29 C 2.828356 2.422038 1.395851 0.000000 30 C 2.442432 2.783876 2.408187 1.395051 0.000000 31 C 1.403159 2.401253 2.776974 2.417734 1.395856 32 H 2.153664 3.389715 3.865026 3.399255 2.149948 33 H 3.421137 3.871024 3.397144 2.157016 1.087230 34 H 3.915136 3.407820 2.159139 1.086783 2.158893 35 H 3.417842 2.151285 1.087155 2.156284 3.396093 36 H 2.160369 1.085698 2.143883 3.397741 3.869379 37 H 2.114704 3.409989 4.545151 4.764946 3.944259 31 32 33 34 35 31 C 0.000000 32 H 1.088154 0.000000 33 H 2.153480 2.469320 0.000000 34 H 3.404998 4.298237 2.491087 0.000000 35 H 3.864079 4.952121 4.299932 2.488964 0.000000 36 H 3.391916 4.296201 4.956529 4.293556 2.458965 37 H 2.553690 2.285448 4.606064 5.828202 5.508351 36 37 36 H 0.000000 37 H 3.798579 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119323 -1.260794 -0.884497 2 6 0 -1.840280 -2.618566 -0.974476 3 1 0 -2.726053 -2.543336 -1.614599 4 1 0 -1.173915 -3.377221 -1.401604 5 1 0 -2.171849 -2.984027 0.002432 6 6 0 0.247144 -1.378492 -0.134172 7 6 0 0.140302 -1.807929 1.336627 8 1 0 1.143081 -1.960623 1.743881 9 1 0 -0.367283 -1.048413 1.942957 10 1 0 -0.407311 -2.750251 1.446214 11 6 0 1.054102 -0.073810 -0.263684 12 6 0 2.553091 -0.264275 -0.001204 13 7 0 3.336404 0.868302 0.042328 14 6 0 4.767360 0.729745 0.269869 15 1 0 4.988697 -0.322230 0.442611 16 1 0 5.334933 1.084530 -0.601580 17 1 0 5.074056 1.321068 1.142868 18 6 0 2.880068 2.226422 -0.195222 19 1 0 1.806440 2.263347 -0.368807 20 1 0 3.110679 2.866344 0.667846 21 1 0 3.384485 2.654663 -1.073388 22 8 0 3.038960 -1.383180 0.150146 23 1 0 0.940554 0.336633 -1.277608 24 1 0 0.642115 0.683568 0.414221 25 1 0 0.814024 -2.156937 -0.659339 26 6 0 -2.031861 -0.153632 -0.364850 27 6 0 -2.803607 -0.298527 0.799474 28 6 0 -3.625192 0.733737 1.254700 29 6 0 -3.699827 1.938051 0.552947 30 6 0 -2.947532 2.097236 -0.611047 31 6 0 -2.127320 1.061120 -1.060637 32 1 0 -1.555110 1.192704 -1.976792 33 1 0 -3.003692 3.024865 -1.175333 34 1 0 -4.342954 2.739953 0.905704 35 1 0 -4.212202 0.593506 2.158946 36 1 0 -2.770397 -1.229717 1.356720 37 1 0 -0.857566 -0.982838 -1.915791 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8284075 0.2874546 0.2398726 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1102.4950843015 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000006 0.000009 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -676.130674021 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004889 0.000006804 -0.000010644 2 6 0.000018230 0.000015604 0.000004079 3 1 0.000008091 0.000000078 -0.000009897 4 1 0.000011869 0.000002412 -0.000012213 5 1 0.000005300 0.000002316 -0.000003217 6 6 0.000037494 0.000020018 0.000017238 7 6 0.000002563 -0.000012626 -0.000008345 8 1 0.000003874 0.000013087 0.000012149 9 1 0.000002227 0.000008538 0.000012695 10 1 0.000004514 0.000004530 0.000012672 11 6 0.000014565 -0.000004497 0.000007309 12 6 -0.000030488 0.000009214 -0.000004060 13 7 -0.000008034 -0.000014279 0.000011659 14 6 -0.000001600 -0.000008604 0.000011935 15 1 -0.000002813 0.000006259 0.000008564 16 1 -0.000014176 0.000004026 0.000006228 17 1 -0.000000922 -0.000000867 0.000011604 18 6 -0.000014118 -0.000003588 0.000008725 19 1 -0.000009094 -0.000006493 -0.000000719 20 1 -0.000011019 -0.000006474 0.000006186 21 1 -0.000008824 -0.000007152 0.000000290 22 8 0.000011721 0.000000926 -0.000007788 23 1 -0.000001719 -0.000003433 -0.000004989 24 1 -0.000004018 -0.000003275 -0.000004621 25 1 -0.000002660 -0.000001289 -0.000003755 26 6 -0.000011219 -0.000001547 -0.000003096 27 6 0.000008111 0.000004730 -0.000008680 28 6 0.000005630 -0.000002993 -0.000004285 29 6 -0.000007392 -0.000004985 -0.000000380 30 6 -0.000008658 0.000000796 -0.000005704 31 6 0.000009130 -0.000008520 -0.000013272 32 1 -0.000002571 -0.000003445 -0.000010215 33 1 -0.000005565 -0.000007419 -0.000008669 34 1 -0.000004329 -0.000005659 -0.000003944 35 1 -0.000001260 0.000002021 0.000001380 36 1 -0.000000653 0.000009609 0.000003799 37 1 0.000002925 -0.000003824 -0.000008017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037494 RMS 0.000009169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018587 RMS 0.000004340 Search for a local minimum. Step number 23 out of a maximum of 201 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 8 11 10 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.31D-07 DEPred=-2.16D-08 R= 6.06D+00 Trust test= 6.06D+00 RLast= 1.10D-02 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 1 0 1 1 0 1 1 -1 -1 1 0 -1 0 -1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00016 0.00126 0.00214 0.00239 0.00261 Eigenvalues --- 0.00428 0.00509 0.00641 0.00768 0.01364 Eigenvalues --- 0.01661 0.01763 0.01765 0.01766 0.01769 Eigenvalues --- 0.01775 0.01803 0.01840 0.01915 0.03368 Eigenvalues --- 0.03708 0.04395 0.04541 0.05045 0.05122 Eigenvalues --- 0.05213 0.05327 0.05405 0.05543 0.05623 Eigenvalues --- 0.05643 0.06044 0.06571 0.07064 0.07095 Eigenvalues --- 0.07265 0.09580 0.13032 0.14963 0.15134 Eigenvalues --- 0.15658 0.15805 0.15945 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16014 0.16027 0.16042 Eigenvalues --- 0.16070 0.16108 0.16208 0.16319 0.17226 Eigenvalues --- 0.18475 0.19644 0.19825 0.20704 0.21996 Eigenvalues --- 0.22143 0.22862 0.23992 0.24206 0.25066 Eigenvalues --- 0.25936 0.27955 0.28357 0.28767 0.29213 Eigenvalues --- 0.29512 0.30302 0.31176 0.32104 0.33527 Eigenvalues --- 0.34439 0.34566 0.34605 0.34691 0.34738 Eigenvalues --- 0.34788 0.34801 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34815 0.34818 0.34838 Eigenvalues --- 0.34920 0.35014 0.35059 0.35149 0.35938 Eigenvalues --- 0.37193 0.38262 0.39977 0.40570 0.41843 Eigenvalues --- 0.41982 0.43699 0.44875 0.50034 0.82632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.68503701D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.51554 -1.80099 -0.34808 0.55364 0.07989 Iteration 1 RMS(Cart)= 0.00158973 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91007 0.00000 -0.00002 0.00001 0.00000 2.91006 R2 2.95431 -0.00002 0.00004 -0.00003 0.00001 2.95432 R3 2.88366 -0.00001 -0.00002 0.00000 -0.00002 2.88364 R4 2.07814 0.00000 -0.00001 0.00000 -0.00001 2.07813 R5 2.07010 0.00000 0.00000 -0.00001 0.00000 2.07010 R6 2.07185 0.00000 0.00000 0.00000 0.00000 2.07184 R7 2.06824 0.00001 0.00000 0.00000 0.00001 2.06824 R8 2.90249 0.00001 -0.00001 0.00000 0.00000 2.90249 R9 2.90929 0.00001 0.00001 0.00000 0.00001 2.90929 R10 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 R11 2.06555 0.00000 0.00000 0.00000 0.00000 2.06554 R12 2.07194 -0.00001 0.00000 0.00000 0.00000 2.07193 R13 2.06997 0.00001 0.00000 0.00001 0.00001 2.06998 R14 2.89821 0.00002 -0.00002 0.00001 0.00000 2.89821 R15 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 R16 2.07260 0.00000 0.00001 0.00000 0.00001 2.07261 R17 2.60358 -0.00001 0.00002 -0.00001 0.00001 2.60359 R18 2.32284 -0.00002 0.00000 -0.00001 -0.00001 2.32284 R19 2.75058 -0.00001 -0.00001 0.00002 0.00001 2.75059 R20 2.74444 0.00000 0.00000 0.00000 0.00000 2.74444 R21 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R22 2.07650 0.00000 0.00003 0.00002 0.00004 2.07654 R23 2.07513 0.00000 -0.00003 -0.00002 -0.00005 2.07508 R24 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R25 2.07661 0.00000 -0.00006 -0.00002 -0.00008 2.07653 R26 2.07784 0.00000 0.00006 0.00002 0.00008 2.07792 R27 2.65386 -0.00001 -0.00001 0.00000 -0.00001 2.65386 R28 2.65159 0.00000 0.00000 0.00001 0.00000 2.65159 R29 2.63737 0.00000 -0.00001 0.00000 0.00000 2.63737 R30 2.05167 0.00001 0.00000 0.00000 0.00001 2.05168 R31 2.63778 0.00000 0.00000 0.00000 0.00000 2.63778 R32 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R33 2.63627 0.00000 0.00000 0.00001 0.00000 2.63627 R34 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R35 2.63779 -0.00001 -0.00001 0.00000 0.00000 2.63778 R36 2.05457 0.00000 0.00000 0.00000 0.00000 2.05457 R37 2.05631 0.00000 0.00000 0.00000 0.00000 2.05631 A1 1.95075 0.00000 0.00001 -0.00002 -0.00001 1.95074 A2 1.96021 0.00001 -0.00001 0.00001 0.00000 1.96021 A3 1.85407 0.00000 0.00003 -0.00001 0.00002 1.85409 A4 1.99751 -0.00001 -0.00005 0.00003 -0.00003 1.99748 A5 1.83493 0.00000 0.00001 -0.00001 0.00001 1.83493 A6 1.85283 0.00000 0.00002 -0.00001 0.00001 1.85284 A7 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A8 1.92658 -0.00001 0.00001 -0.00002 -0.00001 1.92657 A9 1.96502 -0.00001 0.00000 -0.00001 -0.00001 1.96501 A10 1.88738 0.00000 0.00000 0.00001 0.00001 1.88740 A11 1.87502 0.00000 -0.00001 0.00001 0.00000 1.87502 A12 1.87634 0.00000 0.00000 0.00001 0.00000 1.87634 A13 2.00407 0.00000 -0.00003 0.00002 -0.00001 2.00406 A14 1.93261 0.00000 -0.00005 0.00004 -0.00001 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0.00005 -0.00010 -0.00005 2.88949 D24 -0.24603 0.00000 0.00006 -0.00006 0.00000 -0.24604 D25 3.04149 0.00000 0.00000 0.00007 0.00007 3.04156 D26 -1.14844 0.00000 0.00002 0.00007 0.00008 -1.14836 D27 0.96486 0.00000 0.00000 0.00009 0.00008 0.96495 D28 -1.03726 0.00000 -0.00004 0.00010 0.00006 -1.03721 D29 1.05599 0.00000 -0.00002 0.00009 0.00007 1.05606 D30 -3.11389 0.00000 -0.00004 0.00011 0.00007 -3.11382 D31 0.99159 0.00000 0.00003 0.00003 0.00006 0.99165 D32 3.08484 0.00000 0.00004 0.00003 0.00007 3.08491 D33 -1.08504 0.00000 0.00002 0.00005 0.00007 -1.08497 D34 -2.78756 0.00000 0.00003 -0.00002 0.00001 -2.78755 D35 -0.68518 0.00000 0.00005 0.00000 0.00004 -0.68514 D36 1.33856 0.00000 -0.00001 0.00003 0.00002 1.33858 D37 1.25198 0.00000 0.00006 -0.00004 0.00002 1.25200 D38 -2.92883 0.00000 0.00008 -0.00002 0.00006 -2.92878 D39 -0.90509 0.00000 0.00002 0.00002 0.00003 -0.90506 D40 -0.78059 0.00000 0.00000 0.00002 0.00002 -0.78057 D41 1.32179 0.00000 0.00001 0.00004 0.00005 1.32184 D42 -2.93766 0.00000 -0.00005 0.00008 0.00003 -2.93763 D43 -3.02747 0.00000 0.00001 0.00025 0.00027 -3.02721 D44 0.12730 0.00000 -0.00019 0.00019 0.00000 0.12730 D45 1.13261 0.00000 -0.00001 0.00023 0.00023 1.13283 D46 -1.99580 0.00000 -0.00021 0.00017 -0.00004 -1.99585 D47 -0.87674 0.00000 0.00003 0.00023 0.00026 -0.87648 D48 2.27803 0.00000 -0.00017 0.00016 -0.00001 2.27802 D49 -3.12633 0.00000 0.00098 0.00025 0.00122 -3.12511 D50 -0.04917 0.00000 -0.00195 -0.00061 -0.00256 -0.05172 D51 0.00209 0.00000 0.00118 0.00031 0.00149 0.00358 D52 3.07925 0.00000 -0.00175 -0.00054 -0.00229 3.07696 D53 -0.06542 0.00000 -0.00268 -0.00117 -0.00385 -0.06927 D54 2.03007 0.00000 -0.00272 -0.00119 -0.00391 2.02616 D55 -2.16336 0.00000 -0.00271 -0.00119 -0.00390 -2.16726 D56 3.13385 0.00000 -0.00006 -0.00040 -0.00046 3.13339 D57 -1.05384 0.00000 -0.00010 -0.00042 -0.00052 -1.05436 D58 1.03591 0.00000 -0.00009 -0.00042 -0.00051 1.03540 D59 0.05122 0.00000 0.00605 0.00148 0.00753 0.05876 D60 2.15341 0.00000 0.00570 0.00139 0.00709 2.16050 D61 -2.05058 0.00000 0.00573 0.00138 0.00711 -2.04348 D62 3.13065 0.00000 0.00323 0.00065 0.00388 3.13453 D63 -1.05035 0.00000 0.00288 0.00056 0.00344 -1.04691 D64 1.02884 0.00000 0.00290 0.00055 0.00346 1.03230 D65 3.13651 0.00000 0.00002 0.00001 0.00003 3.13654 D66 -0.01221 0.00000 0.00001 0.00004 0.00005 -0.01216 D67 -0.01098 0.00000 0.00002 -0.00003 -0.00001 -0.01099 D68 3.12349 0.00000 0.00000 0.00000 0.00001 3.12350 D69 -3.13683 0.00000 -0.00004 0.00002 -0.00002 -3.13685 D70 0.01512 0.00000 -0.00003 0.00000 -0.00003 0.01509 D71 0.01051 0.00000 -0.00004 0.00005 0.00002 0.01053 D72 -3.12073 0.00000 -0.00003 0.00003 0.00001 -3.12072 D73 0.00410 0.00000 0.00001 -0.00002 0.00000 0.00409 D74 3.14089 0.00000 -0.00001 0.00004 0.00003 3.14092 D75 -3.13043 0.00000 0.00003 -0.00005 -0.00002 -3.13045 D76 0.00637 0.00000 0.00000 0.00001 0.00001 0.00638 D77 0.00365 0.00000 -0.00002 0.00003 0.00001 0.00366 D78 3.13714 0.00000 -0.00002 0.00003 0.00001 3.13714 D79 -3.13313 0.00000 0.00000 -0.00002 -0.00002 -3.13315 D80 0.00036 0.00000 0.00000 -0.00003 -0.00003 0.00034 D81 -0.00414 0.00000 0.00000 -0.00001 0.00000 -0.00414 D82 3.12901 0.00000 0.00000 -0.00002 -0.00002 3.12899 D83 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13762 D84 -0.00448 0.00000 0.00000 -0.00002 -0.00001 -0.00449 D85 -0.00310 0.00000 0.00003 -0.00004 -0.00001 -0.00311 D86 3.12811 0.00000 0.00002 -0.00001 0.00000 3.12811 D87 -3.13628 0.00000 0.00003 -0.00002 0.00000 -3.13628 D88 -0.00507 0.00000 0.00002 0.00000 0.00001 -0.00505 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008748 0.001800 NO RMS Displacement 0.001590 0.001200 NO Predicted change in Energy=-1.775014D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043248 -0.103328 -0.120320 2 6 0 0.101742 0.194035 1.383663 3 1 0 1.148669 0.391244 1.638732 4 1 0 -0.488295 1.076734 1.657036 5 1 0 -0.237759 -0.636095 2.010941 6 6 0 -1.543179 -0.203517 -0.549573 7 6 0 -2.325580 -1.352336 0.103987 8 1 0 -3.379568 -1.279103 -0.176155 9 1 0 -1.949492 -2.330836 -0.217314 10 1 0 -2.271154 -1.310950 1.197235 11 6 0 -1.668445 -0.261915 -2.082889 12 6 0 -3.061824 0.131509 -2.588707 13 7 0 -3.312984 -0.022979 -3.934542 14 6 0 -4.616267 0.358376 -4.458612 15 1 0 -5.246733 0.664633 -3.625425 16 1 0 -4.520339 1.190694 -5.169620 17 1 0 -5.079561 -0.488373 -4.982218 18 6 0 -2.355860 -0.469345 -4.931455 19 1 0 -1.401367 -0.732920 -4.480181 20 1 0 -2.738754 -1.350777 -5.464319 21 1 0 -2.177206 0.320047 -5.675792 22 8 0 -3.915958 0.579803 -1.826867 23 1 0 -0.939293 0.420352 -2.543590 24 1 0 -1.404525 -1.265996 -2.436570 25 1 0 -2.012869 0.733829 -0.227229 26 6 0 0.820594 -1.280366 -0.564055 27 6 0 0.819032 -2.511966 0.110766 28 6 0 1.615375 -3.573507 -0.321398 29 6 0 2.439032 -3.428567 -1.438978 30 6 0 2.460999 -2.209494 -2.116882 31 6 0 1.661661 -1.151920 -1.679837 32 1 0 1.697071 -0.201976 -2.209396 33 1 0 3.105960 -2.076948 -2.982055 34 1 0 3.061993 -4.254259 -1.772515 35 1 0 1.594564 -4.515577 0.220799 36 1 0 0.194599 -2.645608 0.988815 37 1 0 0.347846 0.779137 -0.647234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539939 0.000000 3 H 2.181635 1.095449 0.000000 4 H 2.179359 1.096373 1.774791 0.000000 5 H 2.205437 1.094466 1.765262 1.766862 0.000000 6 C 1.563358 2.569283 3.519726 2.760607 2.906455 7 C 2.611393 3.149719 4.179225 3.418766 2.916928 8 H 3.537880 4.089339 5.156434 4.155721 3.881728 9 H 2.933422 3.625695 4.522525 4.154494 3.281356 10 H 2.856198 2.816092 3.845462 3.015135 2.291776 11 C 2.553055 3.918984 4.713089 4.143883 4.352737 12 C 3.906389 5.078561 5.972181 5.053992 5.451726 13 N 5.024531 6.323824 7.151175 6.360344 6.721732 14 C 6.320320 7.511244 8.391255 7.413321 7.874987 15 H 6.320741 7.342929 8.287777 7.121583 7.651818 16 H 6.871264 8.080995 8.895529 7.929287 8.557926 17 H 7.010760 8.236263 9.132445 8.222468 8.507005 18 C 5.350623 6.808862 7.495979 7.020426 7.260236 19 H 4.609692 6.123990 6.723654 6.463279 6.595303 20 H 6.113935 7.572960 8.282513 7.853093 7.914876 21 H 5.966263 7.419258 8.035470 7.562761 7.985082 22 O 4.286823 5.157348 6.139738 4.912575 5.453102 23 H 2.636167 4.069188 4.674639 4.275453 4.727789 24 H 2.927436 4.358292 5.086583 4.804734 4.640956 25 H 2.142817 2.712550 3.687072 2.447930 3.168140 26 C 1.525956 2.546412 2.784634 3.493187 2.857587 27 C 2.568748 3.075259 3.297267 4.120537 2.871648 28 C 3.851442 4.403714 4.447379 5.473972 4.183575 29 C 4.354054 5.153006 5.072306 6.200990 5.183151 30 C 3.833203 4.857660 4.752966 5.808621 5.176659 31 C 2.537391 3.691879 3.695593 4.552354 4.182788 32 H 2.720787 3.951199 3.932015 4.621712 4.662969 33 H 4.690652 5.765603 5.592372 6.662247 6.179525 34 H 5.440818 6.205794 6.072735 7.265388 6.188216 35 H 4.718764 5.075551 5.127012 6.137998 4.648914 36 H 2.783872 2.868467 3.248863 3.843006 2.295608 37 H 1.099698 2.127781 2.453042 2.469282 3.067851 6 7 8 9 10 6 C 0.000000 7 C 1.535929 0.000000 8 H 2.160706 1.093039 0.000000 9 H 2.191112 1.096421 1.775656 0.000000 10 H 2.192646 1.095384 1.765163 1.773298 0.000000 11 C 1.539532 2.530469 2.756492 2.799963 3.496133 12 C 2.564486 3.161401 2.812685 3.594986 4.127857 13 N 3.823979 4.364845 3.963300 4.582913 5.392533 14 C 5.004016 5.384338 4.748704 5.686137 6.346244 15 H 4.891917 5.148768 4.377428 5.608908 6.001254 16 H 5.670286 6.252592 5.686470 6.598163 7.200965 17 H 5.677630 5.848105 5.158824 5.991353 6.837355 18 C 4.464527 5.112365 4.931183 5.084625 6.186786 19 H 3.968634 4.717249 4.768252 4.585390 5.772668 20 H 5.186553 5.583614 5.327331 5.395786 6.678064 21 H 5.191746 6.018698 5.852261 6.072398 7.064523 22 O 2.806270 3.160801 2.543245 3.863866 3.927534 23 H 2.174855 3.474749 3.801031 3.741804 4.331863 24 H 2.169986 2.703743 3.001740 2.521105 3.735988 25 H 1.096874 2.135317 2.433592 3.065336 2.505380 26 C 2.597544 3.217122 4.218037 2.982800 3.558368 27 C 3.368238 3.351622 4.385262 2.793774 3.488854 28 C 4.624430 4.543752 5.498622 3.776684 4.746632 29 C 5.200960 5.421531 6.330167 4.685789 5.798256 30 C 4.744875 5.345869 6.224489 4.803698 5.846710 31 C 3.528167 4.372675 5.262245 4.070534 4.875435 32 H 3.640636 4.780878 5.573736 4.668818 5.346192 33 H 5.571463 6.288907 7.111379 5.767655 6.853216 34 H 6.253935 6.400653 7.272801 5.588667 6.776795 35 H 5.388206 5.038578 5.947632 4.186332 5.115353 36 H 3.369024 2.967621 3.999896 2.480113 2.811528 37 H 2.133336 3.500674 4.283910 3.890311 3.824877 11 12 13 14 15 11 C 0.000000 12 C 1.533668 0.000000 13 N 2.488015 1.377759 0.000000 14 C 3.836466 2.442193 1.455550 0.000000 15 H 4.005253 2.476456 2.075511 1.088798 0.000000 16 H 4.446491 3.148055 2.110954 1.098858 1.785756 17 H 4.482534 3.191303 2.105947 1.098085 1.788368 18 C 2.937669 2.519500 1.452297 2.453190 3.368793 19 H 2.457679 2.661208 2.110928 3.395139 4.179785 20 H 3.710155 3.251260 2.105471 2.730880 3.705856 21 H 3.675115 3.216860 2.107039 2.726173 3.707390 22 O 2.413576 1.229192 2.273591 2.732315 2.238966 23 H 1.099725 2.142569 2.786700 4.146237 4.447929 24 H 1.096778 2.173202 2.726027 4.128259 4.461307 25 H 2.133918 2.653238 4.000903 4.982293 4.691524 26 C 3.088594 4.600627 5.479750 6.885673 7.068766 27 C 4.007792 5.416286 6.295485 7.659018 7.800218 28 C 4.985275 6.383104 7.067515 8.450420 8.715902 29 C 5.226248 6.652475 7.135233 8.557824 8.978073 30 C 4.565799 6.017016 6.436118 7.884500 8.363338 31 C 3.470470 4.978408 5.577212 7.029578 7.403450 32 H 3.368426 4.785620 5.301775 6.725414 7.139506 33 H 5.186308 6.563045 6.806531 8.230663 8.814628 34 H 6.197757 7.576428 7.951001 9.351320 9.831770 35 H 5.835053 7.153368 7.844381 9.177512 9.403795 36 H 4.311414 5.578112 6.589444 7.864020 7.864922 37 H 2.685204 3.976756 4.985124 6.272644 6.338931 16 17 18 19 20 16 H 0.000000 17 H 1.779639 0.000000 18 C 2.738142 2.724241 0.000000 19 H 3.728754 3.720343 1.088199 0.000000 20 H 3.117687 2.540776 1.098851 1.771688 0.000000 21 H 2.550395 3.091643 1.099588 1.772047 1.775305 22 O 3.451444 3.528628 3.629475 3.884132 4.282991 23 H 4.507033 4.890246 2.915497 2.300855 3.860779 24 H 4.818007 4.537721 2.786421 2.111995 3.309776 25 H 5.560878 5.788636 4.867752 4.540141 5.683274 26 C 7.472813 7.413450 5.460934 4.535730 6.056938 27 C 8.372637 8.051510 6.298908 5.401108 6.714743 28 C 9.156957 8.721437 6.830751 5.870702 7.095675 29 C 9.148120 8.816378 6.629131 5.591430 6.879683 30 C 8.343834 8.248178 5.843977 4.762701 6.243409 31 C 7.475530 7.535920 5.213387 4.171286 5.807366 32 H 7.025570 7.327571 4.889513 3.877974 5.620570 33 H 8.580406 8.574788 6.017976 4.936273 6.391373 34 H 9.933761 9.527276 7.325136 6.297052 7.463798 35 H 9.950386 9.371963 7.650070 6.736713 7.817555 36 H 8.652987 8.253706 6.803717 6.009609 7.205837 37 H 6.657371 7.060837 5.217594 4.476332 6.104748 21 22 23 24 25 21 H 0.000000 22 O 4.231425 0.000000 23 H 3.369447 3.065885 0.000000 24 H 3.688513 3.175847 1.752616 0.000000 25 H 5.466723 2.490846 2.572229 3.041475 0.000000 26 C 6.138239 5.243076 3.147730 2.908208 3.492698 27 C 7.105068 5.977758 4.328488 3.603550 4.320774 28 C 7.629742 7.078987 5.235970 4.349523 5.632598 29 C 7.301530 7.523521 5.239029 4.521596 6.213959 30 C 6.370036 6.966338 4.319741 3.991824 5.678858 31 C 5.733345 5.842116 3.159600 3.160246 4.378160 32 H 5.224789 5.680105 2.729358 3.286889 4.309103 33 H 6.396378 7.596059 4.774184 4.615157 6.456929 34 H 7.975528 8.488988 6.201358 5.414838 7.281700 35 H 8.507602 7.779568 6.198845 5.159062 6.385183 36 H 7.670565 5.935320 4.812870 4.024151 4.215717 37 H 5.645622 4.428464 2.319833 3.233434 2.398214 26 27 28 29 30 26 C 0.000000 27 C 1.404360 0.000000 28 C 2.439069 1.395635 0.000000 29 C 2.828356 2.422037 1.395852 0.000000 30 C 2.442433 2.783875 2.408189 1.395053 0.000000 31 C 1.403161 2.401252 2.776974 2.417734 1.395856 32 H 2.153667 3.389714 3.865027 3.399256 2.149948 33 H 3.421135 3.871024 3.397150 2.157024 1.087229 34 H 3.915136 3.407816 2.159136 1.086783 2.158899 35 H 3.417838 2.151282 1.087155 2.156287 3.396097 36 H 2.160362 1.085701 2.143889 3.397747 3.869382 37 H 2.114701 3.409976 4.545141 4.764943 3.944261 31 32 33 34 35 31 C 0.000000 32 H 1.088155 0.000000 33 H 2.153474 2.469310 0.000000 34 H 3.405001 4.298242 2.491105 0.000000 35 H 3.864079 4.952122 4.299941 2.488963 0.000000 36 H 3.391914 4.296198 4.956532 4.293560 2.458970 37 H 2.553695 2.285463 4.606062 5.828201 5.508337 36 37 36 H 0.000000 37 H 3.798554 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119250 -1.260527 -0.884760 2 6 0 -1.840213 -2.618263 -0.975180 3 1 0 -2.725975 -2.542825 -1.615291 4 1 0 -1.173838 -3.376783 -1.402529 5 1 0 -2.171797 -2.984022 0.001615 6 6 0 0.247114 -1.378443 -0.134271 7 6 0 0.140046 -1.808329 1.336380 8 1 0 1.142764 -1.961074 1.743761 9 1 0 -0.367706 -1.049047 1.942858 10 1 0 -0.407506 -2.750732 1.445600 11 6 0 1.054069 -0.073706 -0.263283 12 6 0 2.553027 -0.264215 -0.000665 13 7 0 3.336281 0.868380 0.043636 14 6 0 4.767434 0.729543 0.269806 15 1 0 4.988377 -0.322121 0.444927 16 1 0 5.334347 1.081707 -0.603165 17 1 0 5.075344 1.322959 1.140920 18 6 0 2.880416 2.226261 -0.196176 19 1 0 1.806012 2.263915 -0.364746 20 1 0 3.115688 2.868238 0.664049 21 1 0 3.381235 2.651588 -1.077863 22 8 0 3.038902 -1.383149 0.150414 23 1 0 0.940634 0.337078 -1.277080 24 1 0 0.641980 0.683457 0.414810 25 1 0 0.814088 -2.156723 -0.659583 26 6 0 -2.031821 -0.153497 -0.364913 27 6 0 -2.803755 -0.298731 0.799240 28 6 0 -3.625401 0.733404 1.254645 29 6 0 -3.699904 1.937934 0.553246 30 6 0 -2.947426 2.097456 -0.610585 31 6 0 -2.127162 1.061462 -1.060358 32 1 0 -1.554807 1.193312 -1.976386 33 1 0 -3.003487 3.025246 -1.174616 34 1 0 -4.343076 2.739735 0.906150 35 1 0 -4.212537 0.592914 2.158769 36 1 0 -2.770628 -1.230089 1.356215 37 1 0 -0.857351 -0.982290 -1.915938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8284278 0.2874485 0.2398705 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1102.4953047866 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000003 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -676.130674109 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001805 0.000004637 -0.000009133 2 6 0.000017906 0.000013222 0.000002923 3 1 0.000008134 0.000001375 -0.000009406 4 1 0.000011626 0.000003231 -0.000010979 5 1 0.000006969 0.000004481 -0.000003433 6 6 0.000040100 0.000020319 0.000015813 7 6 0.000000779 -0.000012687 -0.000006556 8 1 0.000002607 0.000012934 0.000010806 9 1 0.000002422 0.000008703 0.000011098 10 1 0.000004606 0.000005635 0.000010178 11 6 0.000012300 -0.000008839 0.000004708 12 6 -0.000026488 0.000011613 0.000000191 13 7 -0.000003884 -0.000007081 0.000006273 14 6 -0.000003110 -0.000006342 0.000010763 15 1 -0.000002863 0.000004565 0.000008238 16 1 -0.000011850 0.000001794 0.000006388 17 1 -0.000003447 -0.000001492 0.000011125 18 6 -0.000015891 -0.000008159 0.000008168 19 1 -0.000008054 -0.000005210 0.000000368 20 1 -0.000009873 -0.000007799 0.000003762 21 1 -0.000010429 -0.000007200 0.000002255 22 8 0.000009311 -0.000000830 -0.000001541 23 1 -0.000002242 -0.000002492 -0.000004888 24 1 -0.000005153 -0.000001266 -0.000002649 25 1 -0.000002080 -0.000001056 -0.000003629 26 6 -0.000003712 -0.000000610 -0.000003246 27 6 0.000004602 0.000004484 -0.000006681 28 6 0.000004408 -0.000004494 -0.000006428 29 6 -0.000006996 -0.000004995 0.000000663 30 6 -0.000008257 0.000000833 -0.000004777 31 6 0.000007091 -0.000008445 -0.000013045 32 1 -0.000002547 -0.000003839 -0.000009607 33 1 -0.000005545 -0.000008747 -0.000008919 34 1 -0.000004111 -0.000005115 -0.000004521 35 1 -0.000000098 0.000002209 0.000001593 36 1 0.000001739 0.000008809 0.000002637 37 1 0.000003833 -0.000002148 -0.000008512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040100 RMS 0.000008603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000017279 RMS 0.000003497 Search for a local minimum. Step number 24 out of a maximum of 201 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 8 11 10 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -8.84D-08 DEPred=-1.78D-08 R= 4.98D+00 Trust test= 4.98D+00 RLast= 1.61D-02 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 1 0 1 1 0 1 1 -1 -1 1 0 -1 0 -1 1 ITU= 1 1 0 0 Eigenvalues --- 0.00013 0.00115 0.00212 0.00239 0.00261 Eigenvalues --- 0.00416 0.00504 0.00634 0.00760 0.01365 Eigenvalues --- 0.01654 0.01763 0.01765 0.01766 0.01769 Eigenvalues --- 0.01778 0.01803 0.01836 0.01917 0.03370 Eigenvalues --- 0.03708 0.04383 0.04543 0.05049 0.05109 Eigenvalues --- 0.05186 0.05326 0.05404 0.05560 0.05618 Eigenvalues --- 0.05653 0.05891 0.06648 0.07060 0.07095 Eigenvalues --- 0.07243 0.09513 0.13026 0.14894 0.15102 Eigenvalues --- 0.15675 0.15807 0.15943 0.16000 0.16000 Eigenvalues --- 0.16003 0.16004 0.16016 0.16031 0.16046 Eigenvalues --- 0.16069 0.16099 0.16207 0.16316 0.16838 Eigenvalues --- 0.18500 0.19633 0.19879 0.20990 0.21999 Eigenvalues --- 0.22109 0.22852 0.24045 0.24280 0.25108 Eigenvalues --- 0.25951 0.27866 0.28359 0.28871 0.29246 Eigenvalues --- 0.29442 0.30311 0.31141 0.32099 0.33287 Eigenvalues --- 0.34411 0.34533 0.34605 0.34708 0.34738 Eigenvalues --- 0.34787 0.34801 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34815 0.34825 0.34837 Eigenvalues --- 0.34931 0.35049 0.35065 0.35191 0.35867 Eigenvalues --- 0.36048 0.38280 0.39349 0.40603 0.41861 Eigenvalues --- 0.41964 0.42834 0.44184 0.49559 0.81183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.15827876D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.96777 -1.40548 -0.13288 0.64779 -0.07720 Iteration 1 RMS(Cart)= 0.00089115 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91006 0.00000 0.00000 0.00001 0.00001 2.91007 R2 2.95432 -0.00002 -0.00005 -0.00001 -0.00006 2.95426 R3 2.88364 -0.00001 -0.00002 0.00000 -0.00002 2.88362 R4 2.07813 0.00000 -0.00001 0.00001 -0.00001 2.07812 R5 2.07010 0.00000 -0.00001 0.00000 -0.00001 2.07009 R6 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R7 2.06824 0.00000 0.00001 0.00000 0.00001 2.06825 R8 2.90249 0.00001 0.00003 0.00001 0.00005 2.90253 R9 2.90929 0.00001 0.00003 0.00000 0.00002 2.90932 R10 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 R11 2.06554 0.00000 0.00000 0.00000 0.00000 2.06555 R12 2.07193 -0.00001 -0.00001 0.00000 -0.00002 2.07192 R13 2.06998 0.00001 0.00002 0.00000 0.00001 2.06999 R14 2.89821 0.00001 0.00004 0.00001 0.00005 2.89826 R15 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 R16 2.07261 0.00000 0.00001 -0.00001 0.00000 2.07261 R17 2.60359 -0.00001 -0.00002 0.00002 0.00000 2.60359 R18 2.32284 -0.00001 -0.00001 0.00000 -0.00002 2.32282 R19 2.75059 -0.00001 0.00000 -0.00001 0.00000 2.75059 R20 2.74444 0.00000 -0.00001 0.00000 -0.00001 2.74443 R21 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R22 2.07654 0.00000 0.00003 0.00000 0.00003 2.07657 R23 2.07508 0.00000 -0.00003 -0.00001 -0.00004 2.07504 R24 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R25 2.07653 0.00000 -0.00003 0.00000 -0.00004 2.07649 R26 2.07792 0.00000 0.00004 0.00000 0.00004 2.07796 R27 2.65386 -0.00001 -0.00002 0.00000 -0.00002 2.65384 R28 2.65159 0.00000 0.00001 0.00000 0.00001 2.65159 R29 2.63737 0.00000 0.00000 0.00000 0.00000 2.63737 R30 2.05168 0.00000 0.00001 0.00000 0.00001 2.05169 R31 2.63778 0.00000 0.00000 -0.00001 -0.00001 2.63777 R32 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R33 2.63627 0.00000 0.00001 0.00000 0.00001 2.63628 R34 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R35 2.63778 -0.00001 -0.00001 0.00000 -0.00002 2.63777 R36 2.05457 0.00000 0.00000 0.00000 0.00000 2.05457 R37 2.05631 0.00000 0.00000 0.00000 0.00000 2.05632 A1 1.95074 0.00000 -0.00003 0.00001 -0.00002 1.95072 A2 1.96021 0.00001 0.00003 0.00000 0.00002 1.96024 A3 1.85409 0.00000 0.00003 0.00000 0.00003 1.85412 A4 1.99748 -0.00001 -0.00006 0.00000 -0.00006 1.99743 A5 1.83493 0.00000 0.00002 0.00001 0.00002 1.83496 A6 1.85284 0.00000 0.00002 -0.00001 0.00001 1.85285 A7 1.93067 0.00000 0.00002 0.00001 0.00003 1.93070 A8 1.92657 -0.00001 -0.00004 -0.00001 -0.00005 1.92652 A9 1.96501 0.00000 -0.00004 0.00001 -0.00003 1.96498 A10 1.88740 0.00000 0.00004 0.00000 0.00004 1.88743 A11 1.87502 0.00000 0.00002 0.00000 0.00002 1.87504 A12 1.87634 0.00000 0.00000 0.00000 0.00000 1.87634 A13 2.00406 0.00000 0.00003 0.00002 0.00005 2.00411 A14 1.93260 0.00000 0.00001 0.00002 0.00002 1.93262 A15 1.84978 0.00000 0.00007 0.00002 0.00009 1.84987 A16 1.93262 -0.00001 -0.00004 -0.00003 -0.00007 1.93254 A17 1.87130 0.00000 -0.00004 -0.00001 -0.00005 1.87125 A18 1.86530 0.00000 -0.00002 -0.00002 -0.00004 1.86526 A19 1.90925 -0.00001 -0.00004 0.00000 -0.00005 1.90920 A20 1.94775 0.00000 0.00003 0.00000 0.00003 1.94779 A21 1.95101 0.00001 0.00003 0.00000 0.00003 1.95104 A22 1.89172 0.00000 0.00004 0.00001 0.00004 1.89177 A23 1.87672 0.00000 -0.00004 0.00000 -0.00005 1.87668 A24 1.88510 0.00000 -0.00002 0.00000 -0.00002 1.88508 A25 1.97433 0.00000 -0.00001 -0.00001 -0.00001 1.97432 A26 1.91745 0.00000 0.00004 0.00000 0.00003 1.91748 A27 1.91380 0.00000 0.00003 0.00001 0.00004 1.91384 A28 1.88081 0.00000 -0.00002 -0.00001 -0.00003 1.88078 A29 1.92528 0.00000 -0.00002 0.00001 -0.00002 1.92527 A30 1.84764 0.00000 -0.00002 0.00001 -0.00001 1.84763 A31 2.04769 -0.00001 0.00000 -0.00001 -0.00001 2.04768 A32 2.11818 0.00000 0.00000 0.00000 0.00000 2.11818 A33 2.11724 0.00000 0.00000 0.00001 0.00001 2.11725 A34 2.07779 0.00000 -0.00005 0.00000 -0.00005 2.07774 A35 2.19550 0.00000 -0.00004 -0.00001 -0.00005 2.19545 A36 2.00807 0.00000 -0.00001 0.00000 -0.00002 2.00806 A37 1.89299 0.00000 0.00002 0.00000 0.00002 1.89300 A38 1.93184 0.00001 0.00012 0.00001 0.00013 1.93198 A39 1.92562 -0.00001 -0.00012 -0.00002 -0.00014 1.92548 A40 1.90989 0.00000 -0.00011 -0.00002 -0.00013 1.90977 A41 1.91504 0.00000 0.00008 0.00002 0.00010 1.91514 A42 1.88848 0.00000 0.00001 0.00001 0.00001 1.88850 A43 1.94749 0.00000 0.00001 -0.00001 0.00000 1.94749 A44 1.92812 0.00001 -0.00018 0.00002 -0.00016 1.92796 A45 1.92954 0.00000 0.00019 0.00000 0.00018 1.92972 A46 1.88856 0.00000 -0.00006 0.00000 -0.00006 1.88850 A47 1.88819 0.00000 0.00004 0.00000 0.00003 1.88822 A48 1.87990 0.00000 0.00000 0.00000 0.00001 1.87991 A49 2.13660 -0.00001 -0.00002 -0.00001 -0.00003 2.13657 A50 2.09434 0.00001 0.00002 0.00001 0.00002 2.09436 A51 2.05223 0.00000 0.00001 0.00000 0.00001 2.05224 A52 2.11486 0.00000 0.00001 0.00000 0.00001 2.11487 A53 2.09117 -0.00001 -0.00004 0.00000 -0.00004 2.09113 A54 2.07713 0.00000 0.00003 0.00000 0.00003 2.07716 A55 2.10092 0.00000 -0.00001 0.00000 -0.00001 2.10090 A56 2.08719 0.00000 -0.00001 0.00000 0.00000 2.08719 A57 2.09506 0.00000 0.00002 0.00000 0.00002 2.09508 A58 2.08184 0.00000 0.00000 0.00000 0.00000 2.08185 A59 2.10026 0.00000 0.00000 0.00001 0.00000 2.10026 A60 2.10106 0.00000 0.00000 -0.00001 -0.00001 2.10105 A61 2.09545 0.00000 0.00000 0.00000 0.00001 2.09546 A62 2.09735 0.00000 0.00000 -0.00001 0.00000 2.09735 A63 2.09035 0.00000 -0.00001 0.00001 0.00000 2.09035 A64 2.12101 0.00000 -0.00001 0.00000 -0.00001 2.12100 A65 2.07877 0.00000 0.00000 0.00000 0.00000 2.07876 A66 2.08336 0.00000 0.00001 0.00000 0.00002 2.08337 D1 -3.01104 0.00000 -0.00035 0.00000 -0.00035 -3.01138 D2 -0.92278 0.00000 -0.00031 0.00000 -0.00031 -0.92309 D3 1.17410 0.00000 -0.00036 -0.00001 -0.00037 1.17373 D4 0.99956 0.00000 -0.00027 0.00000 -0.00027 0.99930 D5 3.08783 0.00000 -0.00023 -0.00001 -0.00023 3.08759 D6 -1.09849 0.00000 -0.00028 -0.00001 -0.00029 -1.09878 D7 -1.01882 0.00000 -0.00032 0.00001 -0.00031 -1.01914 D8 1.06944 0.00000 -0.00028 0.00001 -0.00028 1.06916 D9 -3.11688 0.00000 -0.00034 0.00000 -0.00033 -3.11721 D10 -1.10457 0.00000 0.00007 -0.00012 -0.00005 -1.10462 D11 2.97419 0.00000 0.00010 -0.00011 -0.00001 2.97418 D12 0.95751 0.00000 0.00008 -0.00011 -0.00003 0.95749 D13 1.14857 0.00000 0.00004 -0.00012 -0.00008 1.14849 D14 -1.05586 0.00000 0.00006 -0.00011 -0.00004 -1.05590 D15 -3.07253 0.00000 0.00004 -0.00010 -0.00006 -3.07259 D16 -3.10859 0.00000 0.00004 -0.00013 -0.00009 -3.10868 D17 0.97016 0.00000 0.00007 -0.00012 -0.00005 0.97012 D18 -1.04651 0.00000 0.00005 -0.00011 -0.00007 -1.04657 D19 0.87034 0.00000 -0.00009 0.00001 -0.00009 0.87026 D20 -2.26518 0.00000 -0.00008 -0.00003 -0.00011 -2.26529 D21 -1.37806 0.00000 -0.00003 0.00000 -0.00003 -1.37808 D22 1.76961 0.00000 -0.00001 -0.00004 -0.00005 1.76956 D23 2.88949 0.00000 -0.00003 0.00000 -0.00003 2.88946 D24 -0.24604 0.00000 -0.00002 -0.00004 -0.00005 -0.24609 D25 3.04156 0.00000 -0.00007 0.00000 -0.00007 3.04149 D26 -1.14836 0.00000 -0.00003 0.00001 -0.00002 -1.14838 D27 0.96495 0.00000 -0.00001 0.00001 0.00000 0.96495 D28 -1.03721 0.00000 -0.00007 0.00001 -0.00006 -1.03726 D29 1.05606 0.00000 -0.00003 0.00002 -0.00001 1.05605 D30 -3.11382 0.00000 -0.00001 0.00002 0.00001 -3.11381 D31 0.99165 0.00000 -0.00014 -0.00003 -0.00017 0.99147 D32 3.08491 0.00000 -0.00010 -0.00002 -0.00013 3.08479 D33 -1.08497 0.00000 -0.00008 -0.00002 -0.00010 -1.08507 D34 -2.78755 0.00000 0.00010 0.00006 0.00016 -2.78739 D35 -0.68514 0.00000 0.00010 0.00003 0.00014 -0.68500 D36 1.33858 0.00000 0.00011 0.00005 0.00016 1.33874 D37 1.25200 0.00000 0.00009 0.00004 0.00013 1.25213 D38 -2.92878 0.00000 0.00009 0.00002 0.00011 -2.92867 D39 -0.90506 0.00000 0.00011 0.00003 0.00014 -0.90492 D40 -0.78057 0.00000 0.00018 0.00008 0.00026 -0.78032 D41 1.32184 0.00000 0.00018 0.00005 0.00023 1.32207 D42 -2.93763 0.00000 0.00019 0.00007 0.00026 -2.93737 D43 -3.02721 0.00000 0.00030 -0.00009 0.00021 -3.02700 D44 0.12730 0.00000 0.00018 -0.00013 0.00005 0.12735 D45 1.13283 0.00000 0.00027 -0.00007 0.00020 1.13303 D46 -1.99585 0.00000 0.00016 -0.00011 0.00004 -1.99580 D47 -0.87648 0.00000 0.00032 -0.00008 0.00024 -0.87625 D48 2.27802 0.00000 0.00020 -0.00012 0.00008 2.27810 D49 -3.12511 0.00000 0.00060 0.00011 0.00071 -3.12440 D50 -0.05172 0.00000 -0.00134 -0.00007 -0.00141 -0.05313 D51 0.00358 0.00000 0.00072 0.00015 0.00086 0.00444 D52 3.07696 0.00000 -0.00122 -0.00003 -0.00125 3.07571 D53 -0.06927 0.00000 -0.00230 -0.00042 -0.00272 -0.07199 D54 2.02616 0.00000 -0.00235 -0.00043 -0.00278 2.02338 D55 -2.16726 0.00000 -0.00234 -0.00043 -0.00277 -2.17003 D56 3.13339 0.00000 -0.00056 -0.00026 -0.00082 3.13256 D57 -1.05436 0.00000 -0.00061 -0.00027 -0.00089 -1.05525 D58 1.03540 0.00000 -0.00060 -0.00027 -0.00088 1.03452 D59 0.05876 0.00000 0.00337 0.00043 0.00380 0.06256 D60 2.16050 0.00000 0.00318 0.00044 0.00362 2.16411 D61 -2.04348 0.00000 0.00319 0.00045 0.00363 -2.03984 D62 3.13453 0.00000 0.00150 0.00026 0.00176 3.13629 D63 -1.04691 0.00000 0.00131 0.00027 0.00157 -1.04534 D64 1.03230 0.00000 0.00132 0.00027 0.00159 1.03389 D65 3.13654 0.00000 0.00002 -0.00003 -0.00001 3.13653 D66 -0.01216 0.00000 0.00005 -0.00006 -0.00002 -0.01218 D67 -0.01099 0.00000 0.00001 0.00001 0.00001 -0.01097 D68 3.12350 0.00000 0.00003 -0.00002 0.00001 3.12350 D69 -3.13685 0.00000 -0.00002 0.00002 0.00000 -3.13685 D70 0.01509 0.00000 -0.00002 0.00001 -0.00001 0.01508 D71 0.01053 0.00000 0.00000 -0.00002 -0.00002 0.01051 D72 -3.12072 0.00000 0.00000 -0.00003 -0.00003 -3.12075 D73 0.00409 0.00000 -0.00001 0.00001 0.00000 0.00410 D74 3.14092 0.00000 0.00004 -0.00006 -0.00002 3.14090 D75 -3.13045 0.00000 -0.00003 0.00004 0.00001 -3.13044 D76 0.00638 0.00000 0.00001 -0.00003 -0.00001 0.00637 D77 0.00366 0.00000 0.00000 -0.00002 -0.00002 0.00364 D78 3.13714 0.00000 0.00001 -0.00004 -0.00003 3.13712 D79 -3.13315 0.00000 -0.00004 0.00005 0.00001 -3.13314 D80 0.00034 0.00000 -0.00003 0.00003 0.00000 0.00034 D81 -0.00414 0.00000 0.00000 0.00001 0.00001 -0.00413 D82 3.12899 0.00000 -0.00002 0.00002 0.00000 3.12899 D83 -3.13762 0.00000 -0.00001 0.00003 0.00002 -3.13760 D84 -0.00449 0.00000 -0.00002 0.00003 0.00001 -0.00448 D85 -0.00311 0.00000 0.00000 0.00001 0.00001 -0.00311 D86 3.12811 0.00000 0.00000 0.00002 0.00002 3.12812 D87 -3.13628 0.00000 0.00002 0.00000 0.00002 -3.13626 D88 -0.00505 0.00000 0.00002 0.00001 0.00003 -0.00503 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004337 0.001800 NO RMS Displacement 0.000891 0.001200 YES Predicted change in Energy=-9.595778D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043218 -0.103243 -0.120497 2 6 0 0.101806 0.194380 1.383438 3 1 0 1.148758 0.391405 1.638520 4 1 0 -0.488080 1.077243 1.656582 5 1 0 -0.237926 -0.635566 2.010844 6 6 0 -1.543136 -0.203662 -0.549627 7 6 0 -2.325427 -1.352499 0.104090 8 1 0 -3.379436 -1.279301 -0.175991 9 1 0 -1.949311 -2.331007 -0.217122 10 1 0 -2.270982 -1.311025 1.197341 11 6 0 -1.668534 -0.262311 -2.082935 12 6 0 -3.061964 0.131109 -2.588689 13 7 0 -3.313332 -0.023832 -3.934433 14 6 0 -4.616356 0.358341 -4.458543 15 1 0 -5.247391 0.662863 -3.625152 16 1 0 -4.520285 1.192124 -5.167842 17 1 0 -5.079040 -0.487508 -4.984096 18 6 0 -2.355898 -0.469098 -4.931533 19 1 0 -1.402173 -0.735036 -4.480017 20 1 0 -2.739548 -1.348833 -5.466614 21 1 0 -2.175496 0.321661 -5.674022 22 8 0 -3.915977 0.579619 -1.826853 23 1 0 -0.939416 0.419852 -2.543841 24 1 0 -1.404705 -1.266454 -2.436511 25 1 0 -2.012995 0.733642 -0.227416 26 6 0 0.820637 -1.280309 -0.564090 27 6 0 0.819194 -2.511753 0.110997 28 6 0 1.615526 -3.573366 -0.321014 29 6 0 2.439054 -3.428632 -1.438709 30 6 0 2.460888 -2.209710 -2.116895 31 6 0 1.661562 -1.152073 -1.680006 32 1 0 1.696850 -0.202248 -2.209789 33 1 0 3.105752 -2.077333 -2.982166 34 1 0 3.062033 -4.254362 -1.772124 35 1 0 1.594818 -4.515305 0.221412 36 1 0 0.194853 -2.645185 0.989148 37 1 0 0.347777 0.779148 -0.647599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539945 0.000000 3 H 2.181656 1.095443 0.000000 4 H 2.179325 1.096367 1.774807 0.000000 5 H 2.205423 1.094470 1.765273 1.766859 0.000000 6 C 1.563326 2.569243 3.519714 2.760655 2.906222 7 C 2.611428 3.149766 4.179191 3.419023 2.916739 8 H 3.537873 4.089328 5.156380 4.155907 3.881459 9 H 2.933507 3.625804 4.522496 4.154772 3.281340 10 H 2.856285 2.816203 3.845456 3.015537 2.291582 11 C 2.553060 3.918981 4.713142 4.143894 4.352584 12 C 3.906369 5.078507 5.972205 5.053946 5.451485 13 N 5.024545 6.323807 7.151256 6.360335 6.721507 14 C 6.320229 7.511104 8.391175 7.413112 7.874736 15 H 6.320834 7.342980 8.287982 7.121760 7.651477 16 H 6.870065 8.079510 8.894142 7.927461 8.556435 17 H 7.011545 8.237210 9.133291 8.223379 8.508084 18 C 5.350552 6.808771 7.495910 7.020197 7.260173 19 H 4.609917 6.124203 6.724032 6.463572 6.595198 20 H 6.115772 7.574828 8.284340 7.854609 7.917023 21 H 5.963958 7.416876 8.032982 7.560161 7.982959 22 O 4.286749 5.157224 6.139689 4.912477 5.452766 23 H 2.636171 4.069214 4.674764 4.275444 4.727700 24 H 2.927564 4.358397 5.086703 4.804844 4.640944 25 H 2.142855 2.712571 3.687211 2.448035 3.167872 26 C 1.525944 2.546427 2.784561 3.493161 2.857715 27 C 2.568709 3.075208 3.297009 4.120521 2.871759 28 C 3.851415 4.403682 4.447140 5.473957 4.183721 29 C 4.354029 5.153004 5.072167 6.200955 5.183325 30 C 3.833191 4.857699 4.752959 5.808579 5.176848 31 C 2.537398 3.691945 3.695660 4.552321 4.182967 32 H 2.720806 3.951299 3.932215 4.621671 4.663140 33 H 4.690650 5.765663 5.592426 6.662204 6.179727 34 H 5.440794 6.205788 6.072582 7.265351 6.188397 35 H 4.718724 5.075482 5.126691 6.137977 4.649021 36 H 2.783785 2.868318 3.248461 3.842959 2.295589 37 H 1.099695 2.127808 2.453213 2.469163 3.067863 6 7 8 9 10 6 C 0.000000 7 C 1.535953 0.000000 8 H 2.160695 1.093041 0.000000 9 H 2.191150 1.096412 1.775679 0.000000 10 H 2.192695 1.095392 1.765140 1.773286 0.000000 11 C 1.539544 2.530434 2.756427 2.799928 3.496134 12 C 2.564505 3.161429 2.812678 3.595044 4.127884 13 N 3.823982 4.364742 3.963138 4.582795 5.392445 14 C 5.004014 5.384510 4.748905 5.686420 6.346384 15 H 4.891955 5.148475 4.376982 5.608499 6.000974 16 H 5.669175 6.251861 5.685777 6.597877 7.200047 17 H 5.678706 5.849805 5.160762 5.993140 6.839118 18 C 4.464542 5.112613 4.931454 5.085045 6.187014 19 H 3.968651 4.716746 4.767645 4.584621 5.772260 20 H 5.188408 5.586077 5.329633 5.398732 6.680516 21 H 5.189919 6.017629 5.851572 6.071702 7.063315 22 O 2.806281 3.160928 2.543385 3.864033 3.927632 23 H 2.174887 3.474736 3.800991 3.741755 4.331910 24 H 2.170028 2.703662 3.001613 2.521023 3.735948 25 H 1.096871 2.135297 2.433464 3.065328 2.505425 26 C 2.597460 3.217047 4.217966 2.982778 3.558327 27 C 3.368132 3.351502 4.385179 2.793735 3.488708 28 C 4.624318 4.543576 5.498492 3.776548 4.746424 29 C 5.200840 5.421332 6.330001 4.685595 5.798056 30 C 4.744761 5.345689 6.224319 4.803509 5.846570 31 C 3.528077 4.372557 5.262121 4.070420 4.875376 32 H 3.640556 4.780777 5.573604 4.668708 5.346178 33 H 5.571359 6.288725 7.111198 5.767450 6.853085 34 H 6.253818 6.400446 7.272630 5.588460 6.776577 35 H 5.388090 5.038395 5.947508 4.186206 5.115101 36 H 3.368897 2.967520 3.999841 2.480168 2.811346 37 H 2.133323 3.500711 4.283894 3.890372 3.824987 11 12 13 14 15 11 C 0.000000 12 C 1.533693 0.000000 13 N 2.488027 1.377759 0.000000 14 C 3.836454 2.442155 1.455548 0.000000 15 H 4.005321 2.476511 2.075521 1.088797 0.000000 16 H 4.445730 3.147139 2.111062 1.098876 1.785691 17 H 4.483191 3.192062 2.105829 1.098064 1.788414 18 C 2.937642 2.519463 1.452292 2.453171 3.368783 19 H 2.457727 2.661247 2.110924 3.395130 4.179787 20 H 3.711723 3.252174 2.105336 2.730030 3.705021 21 H 3.673410 3.215807 2.107180 2.727001 3.708211 22 O 2.413591 1.229184 2.273593 2.732267 2.239078 23 H 1.099724 2.142567 2.786768 4.146053 4.448251 24 H 1.096780 2.173212 2.725938 4.128351 4.461095 25 H 2.133899 2.653110 4.000827 4.982045 4.691581 26 C 3.088556 4.600618 5.479748 6.885697 7.068732 27 C 4.007758 5.416310 6.295477 7.659200 7.800029 28 C 4.985229 6.383134 7.067506 8.450671 8.715653 29 C 5.226174 6.652474 7.135212 8.558001 8.977879 30 C 4.565703 6.016969 6.436080 7.884516 8.363258 31 C 3.470384 4.978349 5.577180 7.029500 7.403460 32 H 3.368310 4.785499 5.301712 6.725156 7.139618 33 H 5.186206 6.562985 6.806491 8.230623 8.814596 34 H 6.197688 7.576442 7.950990 9.351553 9.831548 35 H 5.835018 7.153422 7.844381 9.177859 9.403473 36 H 4.311379 5.578134 6.589423 7.864238 7.864665 37 H 2.685207 3.976698 4.985156 6.272400 6.339184 16 17 18 19 20 16 H 0.000000 17 H 1.779645 0.000000 18 C 2.738627 2.723712 0.000000 19 H 3.729567 3.719505 1.088200 0.000000 20 H 3.117171 2.539277 1.098833 1.771636 0.000000 21 H 2.551854 3.092139 1.099607 1.772085 1.775310 22 O 3.450008 3.529824 3.629420 3.884173 4.283780 23 H 4.506042 4.890259 2.915086 2.301453 3.861519 24 H 4.817844 4.538467 2.786696 2.111475 3.312117 25 H 5.559183 5.789459 4.867533 4.540345 5.684521 26 C 7.472141 7.414254 5.461042 4.535712 6.059237 27 C 8.372269 8.052745 6.299266 5.400797 6.717647 28 C 9.156955 8.722618 6.831220 5.870258 7.098762 29 C 9.148236 8.817127 6.629496 5.591068 6.882406 30 C 8.343712 8.248475 5.844086 4.762588 6.245499 31 C 7.474991 7.536204 5.213335 4.171385 5.809207 32 H 7.024750 7.327403 4.889157 3.878368 5.621672 33 H 8.580383 8.574736 6.017979 4.936265 6.393022 34 H 9.934116 9.528012 7.325575 6.296624 7.466572 35 H 9.950542 9.373411 7.650672 6.736158 7.820928 36 H 8.652513 8.255250 6.804126 6.009236 7.208890 37 H 6.655913 7.061160 5.217285 4.476886 6.105964 21 22 23 24 25 21 H 0.000000 22 O 4.230428 0.000000 23 H 3.366834 3.065863 0.000000 24 H 3.687507 3.175871 1.752610 0.000000 25 H 5.464581 2.490635 2.572326 3.041464 0.000000 26 C 6.136328 5.243034 3.147657 2.908315 3.492680 27 C 7.103721 5.977766 4.328416 3.603650 4.320696 28 C 7.628747 7.079009 5.235884 4.349594 5.632517 29 C 7.300455 7.523507 5.238912 4.521626 6.213896 30 C 6.368442 6.966267 4.319600 3.991828 5.678827 31 C 5.731236 5.842025 3.159469 3.160281 4.378163 32 H 5.222112 5.679946 2.729193 3.286880 4.309135 33 H 6.394752 7.595974 4.774039 4.615137 6.456919 34 H 7.974741 8.488992 6.201242 5.414863 7.281635 35 H 8.506918 7.779621 6.198769 5.159140 6.385077 36 H 7.669326 5.935330 4.812798 4.024254 4.215577 37 H 5.642795 4.428324 2.319848 3.233557 2.398306 26 27 28 29 30 26 C 0.000000 27 C 1.404350 0.000000 28 C 2.439067 1.395636 0.000000 29 C 2.828343 2.422024 1.395846 0.000000 30 C 2.442419 2.783862 2.408191 1.395057 0.000000 31 C 1.403164 2.401251 2.776984 2.417735 1.395847 32 H 2.153669 3.389712 3.865039 3.399263 2.149950 33 H 3.421124 3.871010 3.397148 2.157024 1.087229 34 H 3.915123 3.407807 2.159133 1.086783 2.158899 35 H 3.417831 2.151279 1.087154 2.156292 3.396104 36 H 2.160334 1.085705 2.143912 3.397752 3.869374 37 H 2.114694 3.409946 4.545132 4.764946 3.944279 31 32 33 34 35 31 C 0.000000 32 H 1.088156 0.000000 33 H 2.153465 2.469315 0.000000 34 H 3.404996 4.298244 2.491097 0.000000 35 H 3.864088 4.952132 4.299946 2.488975 0.000000 36 H 3.391902 4.296177 4.956523 4.293576 2.458998 37 H 2.553724 2.285514 4.606095 5.828204 5.508314 36 37 36 H 0.000000 37 H 3.798471 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119188 -1.260381 -0.884906 2 6 0 -1.840093 -2.618141 -0.975542 3 1 0 -2.725966 -2.542625 -1.615480 4 1 0 -1.173700 -3.376487 -1.403154 5 1 0 -2.171466 -2.984142 0.001239 6 6 0 0.247041 -1.378342 -0.134245 7 6 0 0.139837 -1.808305 1.336398 8 1 0 1.142538 -1.961118 1.743802 9 1 0 -0.367949 -1.049071 1.942893 10 1 0 -0.407718 -2.750723 1.445557 11 6 0 1.054031 -0.073588 -0.263009 12 6 0 2.553002 -0.264200 -0.000394 13 7 0 3.336239 0.868387 0.044379 14 6 0 4.767509 0.729353 0.269674 15 1 0 4.988153 -0.322072 0.446596 16 1 0 5.334016 1.079545 -0.604376 17 1 0 5.076224 1.324347 1.139399 18 6 0 2.880642 2.226155 -0.196554 19 1 0 1.805866 2.264196 -0.362653 20 1 0 3.118236 2.869182 0.662223 21 1 0 3.379673 2.649987 -1.079996 22 8 0 3.038841 -1.383175 0.150434 23 1 0 0.940662 0.337394 -1.276732 24 1 0 0.641979 0.683490 0.415204 25 1 0 0.814165 -2.156568 -0.659470 26 6 0 -2.031808 -0.153435 -0.365001 27 6 0 -2.803876 -0.298886 0.799024 28 6 0 -3.625576 0.733160 1.254536 29 6 0 -3.699990 1.937813 0.553352 30 6 0 -2.947357 2.097561 -0.610352 31 6 0 -2.127041 1.061662 -1.060225 32 1 0 -1.554550 1.193686 -1.976144 33 1 0 -3.003351 3.025460 -1.174210 34 1 0 -4.343219 2.739545 0.906311 35 1 0 -4.212831 0.592480 2.158552 36 1 0 -2.770797 -1.230372 1.355796 37 1 0 -0.857172 -0.982003 -1.916013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8284671 0.2874435 0.2398700 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1102.4983059095 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000005 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -676.130674131 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000711 0.000002812 -0.000004136 2 6 0.000012094 0.000007052 -0.000004174 3 1 0.000010565 0.000004184 -0.000009055 4 1 0.000011992 0.000006142 -0.000006695 5 1 0.000010428 0.000006996 -0.000003128 6 6 0.000016148 0.000007775 0.000004114 7 6 0.000002219 0.000000449 0.000003038 8 1 0.000003431 0.000008629 0.000007860 9 1 0.000002687 0.000006022 0.000007066 10 1 0.000006852 0.000007554 0.000005749 11 6 0.000003370 -0.000002925 0.000001008 12 6 -0.000006498 0.000002836 0.000004795 13 7 -0.000005192 -0.000004074 0.000005570 14 6 -0.000006282 -0.000002426 0.000008787 15 1 -0.000004307 0.000002173 0.000009069 16 1 -0.000009117 -0.000001989 0.000005695 17 1 -0.000008191 -0.000001754 0.000011338 18 6 -0.000009663 -0.000005633 0.000004707 19 1 -0.000008273 -0.000006007 0.000000105 20 1 -0.000011778 -0.000006489 0.000006355 21 1 -0.000010157 -0.000007631 0.000000294 22 8 0.000001828 0.000002051 0.000002011 23 1 -0.000000844 -0.000001883 -0.000003636 24 1 -0.000004244 -0.000000787 0.000001648 25 1 0.000004188 0.000002913 -0.000001021 26 6 0.000001119 -0.000001136 -0.000006170 27 6 0.000002605 0.000002440 -0.000000975 28 6 0.000002730 -0.000002005 -0.000002122 29 6 -0.000004058 -0.000004917 -0.000003009 30 6 -0.000004197 -0.000003582 -0.000006577 31 6 0.000001797 -0.000004356 -0.000009032 32 1 -0.000001257 -0.000004488 -0.000009179 33 1 -0.000005501 -0.000009107 -0.000009322 34 1 -0.000004819 -0.000005323 -0.000004787 35 1 0.000000202 0.000000957 0.000000657 36 1 0.000004629 0.000005173 0.000000635 37 1 0.000004784 0.000000356 -0.000007484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016148 RMS 0.000005858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005561 RMS 0.000001055 Search for a local minimum. Step number 25 out of a maximum of 201 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 8 11 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.20D-08 DEPred=-9.60D-09 R= 2.29D+00 Trust test= 2.29D+00 RLast= 8.96D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 1 -1 -1 1 0 -1 0 -1 ITU= 1 1 1 0 0 Eigenvalues --- 0.00015 0.00109 0.00210 0.00230 0.00259 Eigenvalues --- 0.00415 0.00489 0.00631 0.00747 0.01370 Eigenvalues --- 0.01626 0.01764 0.01766 0.01766 0.01768 Eigenvalues --- 0.01780 0.01801 0.01839 0.01918 0.03371 Eigenvalues --- 0.03703 0.04371 0.04543 0.04907 0.05100 Eigenvalues --- 0.05167 0.05311 0.05396 0.05517 0.05578 Eigenvalues --- 0.05631 0.05675 0.06566 0.07059 0.07095 Eigenvalues --- 0.07226 0.09373 0.13019 0.14803 0.15090 Eigenvalues --- 0.15649 0.15815 0.15909 0.15975 0.16000 Eigenvalues --- 0.16001 0.16005 0.16012 0.16021 0.16043 Eigenvalues --- 0.16051 0.16094 0.16170 0.16257 0.16368 Eigenvalues --- 0.18496 0.18725 0.19660 0.21061 0.22002 Eigenvalues --- 0.22017 0.22883 0.23892 0.24238 0.25000 Eigenvalues --- 0.25621 0.27375 0.28394 0.28649 0.29198 Eigenvalues --- 0.29281 0.30131 0.31233 0.31281 0.32634 Eigenvalues --- 0.34377 0.34515 0.34606 0.34672 0.34746 Eigenvalues --- 0.34788 0.34799 0.34802 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34819 0.34830 Eigenvalues --- 0.34883 0.34952 0.35070 0.35087 0.35383 Eigenvalues --- 0.35988 0.38285 0.39202 0.40648 0.41848 Eigenvalues --- 0.41918 0.42171 0.44275 0.49675 0.80483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.54828819D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.13380 -0.02672 -0.46621 0.47855 -0.11942 Iteration 1 RMS(Cart)= 0.00007859 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91007 0.00000 0.00000 0.00000 0.00000 2.91008 R2 2.95426 -0.00001 -0.00002 -0.00001 -0.00003 2.95423 R3 2.88362 0.00000 -0.00001 0.00001 0.00000 2.88362 R4 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 R5 2.07009 0.00000 0.00000 0.00000 0.00000 2.07008 R6 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R7 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 R8 2.90253 0.00000 0.00001 0.00000 0.00002 2.90255 R9 2.90932 0.00000 0.00001 0.00000 0.00001 2.90933 R10 2.07279 0.00000 0.00000 0.00000 0.00000 2.07278 R11 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R12 2.07192 0.00000 0.00000 0.00000 -0.00001 2.07191 R13 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 R14 2.89826 0.00000 0.00002 0.00000 0.00002 2.89828 R15 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 R16 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 R17 2.60359 0.00000 -0.00001 0.00000 0.00000 2.60358 R18 2.32282 0.00000 0.00000 0.00000 0.00000 2.32282 R19 2.75059 0.00000 0.00000 0.00000 0.00000 2.75059 R20 2.74443 0.00000 0.00000 0.00000 0.00000 2.74443 R21 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R22 2.07657 0.00000 0.00000 0.00000 0.00000 2.07658 R23 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 R24 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R25 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 R26 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 R27 2.65384 0.00000 0.00000 0.00000 0.00000 2.65384 R28 2.65159 0.00000 0.00000 0.00000 0.00000 2.65160 R29 2.63737 0.00000 0.00000 0.00000 0.00000 2.63737 R30 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R31 2.63777 0.00000 0.00000 0.00000 0.00000 2.63776 R32 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R33 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R34 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R35 2.63777 0.00000 0.00000 0.00000 0.00000 2.63776 R36 2.05457 0.00000 0.00000 0.00000 0.00000 2.05457 R37 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 A1 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A2 1.96024 0.00000 0.00001 0.00000 0.00001 1.96025 A3 1.85412 0.00000 0.00001 -0.00001 0.00000 1.85412 A4 1.99743 0.00000 -0.00001 0.00000 -0.00001 1.99741 A5 1.83496 0.00000 0.00000 0.00000 0.00000 1.83496 A6 1.85285 0.00000 0.00000 0.00000 0.00000 1.85285 A7 1.93070 0.00000 0.00001 0.00000 0.00001 1.93071 A8 1.92652 0.00000 -0.00001 0.00000 -0.00001 1.92651 A9 1.96498 0.00000 -0.00001 0.00000 -0.00001 1.96497 A10 1.88743 0.00000 0.00001 0.00000 0.00001 1.88744 A11 1.87504 0.00000 0.00001 0.00000 0.00001 1.87505 A12 1.87634 0.00000 0.00000 0.00000 0.00000 1.87633 A13 2.00411 0.00000 0.00002 0.00000 0.00002 2.00413 A14 1.93262 0.00000 0.00001 0.00001 0.00002 1.93264 A15 1.84987 0.00000 0.00003 0.00000 0.00003 1.84990 A16 1.93254 0.00000 -0.00003 -0.00001 -0.00003 1.93251 A17 1.87125 0.00000 -0.00002 -0.00001 -0.00002 1.87123 A18 1.86526 0.00000 -0.00001 0.00000 -0.00001 1.86525 A19 1.90920 0.00000 -0.00002 0.00000 -0.00002 1.90918 A20 1.94779 0.00000 0.00001 -0.00001 0.00000 1.94779 A21 1.95104 0.00000 0.00001 0.00000 0.00001 1.95105 A22 1.89177 0.00000 0.00001 0.00001 0.00002 1.89179 A23 1.87668 0.00000 -0.00001 0.00000 -0.00001 1.87667 A24 1.88508 0.00000 0.00000 0.00000 0.00000 1.88508 A25 1.97432 0.00000 -0.00001 0.00000 -0.00001 1.97431 A26 1.91748 0.00000 0.00001 0.00001 0.00001 1.91749 A27 1.91384 0.00000 0.00001 0.00000 0.00001 1.91385 A28 1.88078 0.00000 0.00000 0.00000 0.00000 1.88077 A29 1.92527 0.00000 -0.00001 -0.00001 -0.00001 1.92525 A30 1.84763 0.00000 0.00000 0.00000 0.00001 1.84764 A31 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 A32 2.11818 0.00000 0.00000 0.00001 0.00001 2.11819 A33 2.11725 0.00000 0.00000 0.00000 -0.00001 2.11724 A34 2.07774 0.00000 -0.00001 0.00000 -0.00001 2.07774 A35 2.19545 0.00000 0.00001 0.00000 0.00000 2.19545 A36 2.00806 0.00000 0.00000 0.00000 0.00000 2.00806 A37 1.89300 0.00000 0.00000 0.00000 0.00001 1.89301 A38 1.93198 0.00000 0.00001 0.00000 0.00002 1.93199 A39 1.92548 0.00000 -0.00001 0.00000 -0.00002 1.92547 A40 1.90977 0.00000 -0.00002 0.00000 -0.00002 1.90975 A41 1.91514 0.00000 0.00001 0.00000 0.00001 1.91515 A42 1.88850 0.00000 0.00000 0.00000 0.00000 1.88850 A43 1.94749 0.00000 0.00000 0.00000 0.00000 1.94749 A44 1.92796 0.00000 0.00002 -0.00001 0.00001 1.92796 A45 1.92972 0.00000 -0.00002 0.00001 0.00000 1.92972 A46 1.88850 0.00000 0.00000 0.00000 0.00000 1.88850 A47 1.88822 0.00000 -0.00001 0.00000 -0.00001 1.88822 A48 1.87991 0.00000 0.00000 0.00000 0.00000 1.87991 A49 2.13657 0.00000 -0.00001 0.00000 -0.00001 2.13656 A50 2.09436 0.00000 0.00001 0.00000 0.00001 2.09437 A51 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A52 2.11487 0.00000 0.00000 0.00000 0.00000 2.11487 A53 2.09113 0.00000 -0.00001 0.00000 -0.00001 2.09112 A54 2.07716 0.00000 0.00001 0.00000 0.00001 2.07717 A55 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A56 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A57 2.09508 0.00000 0.00001 0.00000 0.00001 2.09509 A58 2.08185 0.00000 0.00000 0.00000 0.00000 2.08185 A59 2.10026 0.00000 0.00000 0.00000 0.00000 2.10027 A60 2.10105 0.00000 0.00000 0.00000 -0.00001 2.10104 A61 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A62 2.09735 0.00000 0.00000 0.00000 -0.00001 2.09734 A63 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A64 2.12100 0.00000 0.00000 0.00000 -0.00001 2.12100 A65 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A66 2.08337 0.00000 0.00000 0.00000 0.00001 2.08338 D1 -3.01138 0.00000 -0.00009 0.00003 -0.00006 -3.01144 D2 -0.92309 0.00000 -0.00008 0.00003 -0.00005 -0.92313 D3 1.17373 0.00000 -0.00009 0.00003 -0.00007 1.17366 D4 0.99930 0.00000 -0.00007 0.00003 -0.00004 0.99925 D5 3.08759 0.00000 -0.00006 0.00003 -0.00003 3.08756 D6 -1.09878 0.00000 -0.00008 0.00003 -0.00005 -1.09883 D7 -1.01914 0.00000 -0.00008 0.00002 -0.00006 -1.01919 D8 1.06916 0.00000 -0.00007 0.00002 -0.00005 1.06912 D9 -3.11721 0.00000 -0.00009 0.00002 -0.00006 -3.11727 D10 -1.10462 0.00000 0.00000 -0.00001 -0.00001 -1.10462 D11 2.97418 0.00000 0.00002 -0.00001 0.00001 2.97419 D12 0.95749 0.00000 0.00001 -0.00001 0.00000 0.95749 D13 1.14849 0.00000 -0.00001 0.00000 -0.00001 1.14848 D14 -1.05590 0.00000 0.00001 0.00000 0.00001 -1.05589 D15 -3.07259 0.00000 0.00000 -0.00001 0.00000 -3.07259 D16 -3.10868 0.00000 -0.00001 0.00000 -0.00001 -3.10869 D17 0.97012 0.00000 0.00001 0.00000 0.00001 0.97012 D18 -1.04657 0.00000 0.00000 0.00000 0.00000 -1.04658 D19 0.87026 0.00000 -0.00002 -0.00001 -0.00003 0.87022 D20 -2.26529 0.00000 -0.00001 -0.00001 -0.00002 -2.26531 D21 -1.37808 0.00000 -0.00001 -0.00001 -0.00002 -1.37811 D22 1.76956 0.00000 0.00000 -0.00002 -0.00001 1.76954 D23 2.88946 0.00000 -0.00001 -0.00001 -0.00002 2.88943 D24 -0.24609 0.00000 0.00000 -0.00002 -0.00001 -0.24610 D25 3.04149 0.00000 0.00000 0.00000 -0.00001 3.04149 D26 -1.14838 0.00000 0.00001 0.00000 0.00000 -1.14838 D27 0.96495 0.00000 0.00001 0.00000 0.00001 0.96496 D28 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D29 1.05605 0.00000 0.00001 0.00000 0.00001 1.05606 D30 -3.11381 0.00000 0.00002 0.00000 0.00002 -3.11379 D31 0.99147 0.00000 -0.00004 0.00000 -0.00004 0.99144 D32 3.08479 0.00000 -0.00003 0.00000 -0.00003 3.08476 D33 -1.08507 0.00000 -0.00002 0.00000 -0.00002 -1.08509 D34 -2.78739 0.00000 0.00003 -0.00001 0.00003 -2.78737 D35 -0.68500 0.00000 0.00003 0.00000 0.00002 -0.68498 D36 1.33874 0.00000 0.00004 0.00000 0.00004 1.33879 D37 1.25213 0.00000 0.00002 -0.00001 0.00001 1.25214 D38 -2.92867 0.00000 0.00002 -0.00001 0.00001 -2.92866 D39 -0.90492 0.00000 0.00003 0.00000 0.00003 -0.90489 D40 -0.78032 0.00000 0.00006 0.00000 0.00006 -0.78025 D41 1.32207 0.00000 0.00006 0.00000 0.00006 1.32213 D42 -2.93737 0.00000 0.00007 0.00001 0.00008 -2.93729 D43 -3.02700 0.00000 0.00007 0.00000 0.00007 -3.02692 D44 0.12735 0.00000 0.00008 -0.00001 0.00007 0.12742 D45 1.13303 0.00000 0.00007 -0.00001 0.00007 1.13310 D46 -1.99580 0.00000 0.00008 -0.00002 0.00006 -1.99574 D47 -0.87625 0.00000 0.00008 -0.00001 0.00007 -0.87618 D48 2.27810 0.00000 0.00008 -0.00002 0.00006 2.27817 D49 -3.12440 0.00000 -0.00001 0.00001 0.00000 -3.12440 D50 -0.05313 0.00000 0.00002 -0.00003 0.00000 -0.05314 D51 0.00444 0.00000 -0.00001 0.00002 0.00001 0.00445 D52 3.07571 0.00000 0.00002 -0.00001 0.00001 3.07571 D53 -0.07199 0.00000 -0.00014 -0.00005 -0.00019 -0.07217 D54 2.02338 0.00000 -0.00015 -0.00005 -0.00019 2.02319 D55 -2.17003 0.00000 -0.00014 -0.00005 -0.00019 -2.17022 D56 3.13256 0.00000 -0.00016 -0.00002 -0.00018 3.13238 D57 -1.05525 0.00000 -0.00017 -0.00002 -0.00019 -1.05544 D58 1.03452 0.00000 -0.00017 -0.00002 -0.00019 1.03433 D59 0.06256 0.00000 -0.00022 0.00005 -0.00016 0.06239 D60 2.16411 0.00000 -0.00020 0.00004 -0.00016 2.16396 D61 -2.03984 0.00000 -0.00020 0.00004 -0.00016 -2.04000 D62 3.13629 0.00000 -0.00019 0.00002 -0.00017 3.13612 D63 -1.04534 0.00000 -0.00017 0.00001 -0.00016 -1.04550 D64 1.03389 0.00000 -0.00017 0.00001 -0.00016 1.03373 D65 3.13653 0.00000 0.00000 0.00000 0.00000 3.13653 D66 -0.01218 0.00000 0.00001 0.00001 0.00001 -0.01217 D67 -0.01097 0.00000 -0.00001 0.00001 0.00000 -0.01098 D68 3.12350 0.00000 -0.00001 0.00001 0.00000 3.12351 D69 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D70 0.01508 0.00000 -0.00001 0.00000 -0.00001 0.01508 D71 0.01051 0.00000 0.00001 -0.00001 0.00001 0.01051 D72 -3.12075 0.00000 0.00000 0.00000 0.00000 -3.12075 D73 0.00410 0.00000 0.00000 -0.00001 -0.00001 0.00409 D74 3.14090 0.00000 0.00000 0.00001 0.00001 3.14091 D75 -3.13044 0.00000 0.00000 -0.00001 -0.00001 -3.13045 D76 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D77 0.00364 0.00000 0.00001 0.00001 0.00001 0.00365 D78 3.13712 0.00000 0.00000 0.00002 0.00001 3.13713 D79 -3.13314 0.00000 0.00000 -0.00001 0.00000 -3.13314 D80 0.00034 0.00000 -0.00001 0.00000 0.00000 0.00033 D81 -0.00413 0.00000 0.00000 -0.00001 -0.00001 -0.00413 D82 3.12899 0.00000 -0.00001 0.00001 0.00000 3.12899 D83 -3.13760 0.00000 0.00001 -0.00002 -0.00001 -3.13761 D84 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D85 -0.00311 0.00000 -0.00001 0.00001 0.00000 -0.00311 D86 3.12812 0.00000 0.00000 0.00000 0.00000 3.12813 D87 -3.13626 0.00000 0.00000 -0.00001 -0.00001 -3.13627 D88 -0.00503 0.00000 0.00001 -0.00001 -0.00001 -0.00503 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000392 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-8.712136D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5399 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5633 -DE/DX = 0.0 ! ! R3 R(1,26) 1.5259 -DE/DX = 0.0 ! ! R4 R(1,37) 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0954 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0945 -DE/DX = 0.0 ! ! R8 R(6,7) 1.536 -DE/DX = 0.0 ! ! R9 R(6,11) 1.5395 -DE/DX = 0.0 ! ! R10 R(6,25) 1.0969 -DE/DX = 0.0 ! ! R11 R(7,8) 1.093 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0964 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0954 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5337 -DE/DX = 0.0 ! ! R15 R(11,23) 1.0997 -DE/DX = 0.0 ! ! R16 R(11,24) 1.0968 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3778 -DE/DX = 0.0 ! ! R18 R(12,22) 1.2292 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4555 -DE/DX = 0.0 ! ! R20 R(13,18) 1.4523 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0888 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0989 -DE/DX = 0.0 ! ! R23 R(14,17) 1.0981 -DE/DX = 0.0 ! ! R24 R(18,19) 1.0882 -DE/DX = 0.0 ! ! R25 R(18,20) 1.0988 -DE/DX = 0.0 ! ! R26 R(18,21) 1.0996 -DE/DX = 0.0 ! ! R27 R(26,27) 1.4044 -DE/DX = 0.0 ! ! R28 R(26,31) 1.4032 -DE/DX = 0.0 ! ! R29 R(27,28) 1.3956 -DE/DX = 0.0 ! ! R30 R(27,36) 1.0857 -DE/DX = 0.0 ! ! R31 R(28,29) 1.3958 -DE/DX = 0.0 ! ! R32 R(28,35) 1.0872 -DE/DX = 0.0 ! ! R33 R(29,30) 1.3951 -DE/DX = 0.0 ! ! R34 R(29,34) 1.0868 -DE/DX = 0.0 ! ! R35 R(30,31) 1.3958 -DE/DX = 0.0 ! ! R36 R(30,33) 1.0872 -DE/DX = 0.0 ! ! R37 R(31,32) 1.0882 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.768 -DE/DX = 0.0 ! ! A2 A(2,1,26) 112.3133 -DE/DX = 0.0 ! ! A3 A(2,1,37) 106.2332 -DE/DX = 0.0 ! ! A4 A(6,1,26) 114.4441 -DE/DX = 0.0 ! ! A5 A(6,1,37) 105.1352 -DE/DX = 0.0 ! ! A6 A(26,1,37) 106.1603 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6207 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.3816 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.5852 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.142 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.4318 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5062 -DE/DX = 0.0 ! ! A13 A(1,6,7) 114.8268 -DE/DX = 0.0 ! ! A14 A(1,6,11) 110.731 -DE/DX = 0.0 ! ! A15 A(1,6,25) 105.9897 -DE/DX = 0.0 ! ! A16 A(7,6,11) 110.7265 -DE/DX = 0.0 ! ! A17 A(7,6,25) 107.2148 -DE/DX = 0.0 ! ! A18 A(11,6,25) 106.8715 -DE/DX = 0.0 ! ! A19 A(6,7,8) 109.3893 -DE/DX = 0.0 ! ! A20 A(6,7,9) 111.5999 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.7862 -DE/DX = 0.0 ! ! A22 A(8,7,9) 108.3903 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.5256 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.007 -DE/DX = 0.0 ! ! A25 A(6,11,12) 113.1199 -DE/DX = 0.0 ! ! A26 A(6,11,23) 109.8635 -DE/DX = 0.0 ! ! A27 A(6,11,24) 109.655 -DE/DX = 0.0 ! ! A28 A(12,11,23) 107.7606 -DE/DX = 0.0 ! ! A29 A(12,11,24) 110.3097 -DE/DX = 0.0 ! ! A30 A(23,11,24) 105.8616 -DE/DX = 0.0 ! ! A31 A(11,12,13) 117.3235 -DE/DX = 0.0 ! ! A32 A(11,12,22) 121.3628 -DE/DX = 0.0 ! ! A33 A(13,12,22) 121.3096 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.046 -DE/DX = 0.0 ! ! A35 A(12,13,18) 125.79 -DE/DX = 0.0 ! ! A36 A(14,13,18) 115.0531 -DE/DX = 0.0 ! ! A37 A(13,14,15) 108.4612 -DE/DX = 0.0 ! ! A38 A(13,14,16) 110.6941 -DE/DX = 0.0 ! ! A39 A(13,14,17) 110.3219 -DE/DX = 0.0 ! ! A40 A(15,14,16) 109.4217 -DE/DX = 0.0 ! ! A41 A(15,14,17) 109.7296 -DE/DX = 0.0 ! ! A42 A(16,14,17) 108.2029 -DE/DX = 0.0 ! ! A43 A(13,18,19) 111.5827 -DE/DX = 0.0 ! ! A44 A(13,18,20) 110.4639 -DE/DX = 0.0 ! ! A45 A(13,18,21) 110.565 -DE/DX = 0.0 ! ! A46 A(19,18,20) 108.2033 -DE/DX = 0.0 ! ! A47 A(19,18,21) 108.1872 -DE/DX = 0.0 ! ! A48 A(20,18,21) 107.7109 -DE/DX = 0.0 ! ! A49 A(1,26,27) 122.4166 -DE/DX = 0.0 ! ! A50 A(1,26,31) 119.998 -DE/DX = 0.0 ! ! A51 A(27,26,31) 117.5845 -DE/DX = 0.0 ! ! A52 A(26,27,28) 121.173 -DE/DX = 0.0 ! ! A53 A(26,27,36) 119.813 -DE/DX = 0.0 ! ! A54 A(28,27,36) 119.0127 -DE/DX = 0.0 ! ! A55 A(27,28,29) 120.3729 -DE/DX = 0.0 ! ! A56 A(27,28,35) 119.5872 -DE/DX = 0.0 ! ! A57 A(29,28,35) 120.0393 -DE/DX = 0.0 ! ! A58 A(28,29,30) 119.281 -DE/DX = 0.0 ! ! A59 A(28,29,34) 120.3361 -DE/DX = 0.0 ! ! A60 A(30,29,34) 120.3812 -DE/DX = 0.0 ! ! A61 A(29,30,31) 120.0608 -DE/DX = 0.0 ! ! A62 A(29,30,33) 120.1693 -DE/DX = 0.0 ! ! A63 A(31,30,33) 119.7681 -DE/DX = 0.0 ! ! A64 A(26,31,30) 121.5244 -DE/DX = 0.0 ! ! A65 A(26,31,32) 119.1044 -DE/DX = 0.0 ! ! A66 A(30,31,32) 119.3686 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -172.5396 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -52.8889 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 67.2497 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 57.2554 -DE/DX = 0.0 ! ! D5 D(26,1,2,4) 176.906 -DE/DX = 0.0 ! ! D6 D(26,1,2,5) -62.9553 -DE/DX = 0.0 ! ! D7 D(37,1,2,3) -58.3922 -DE/DX = 0.0 ! ! D8 D(37,1,2,4) 61.2584 -DE/DX = 0.0 ! ! D9 D(37,1,2,5) -178.603 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -63.29 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) 170.4079 -DE/DX = 0.0 ! ! D12 D(2,1,6,25) 54.8601 -DE/DX = 0.0 ! ! D13 D(26,1,6,7) 65.8034 -DE/DX = 0.0 ! ! D14 D(26,1,6,11) -60.4987 -DE/DX = 0.0 ! ! D15 D(26,1,6,25) -176.0465 -DE/DX = 0.0 ! ! D16 D(37,1,6,7) -178.1143 -DE/DX = 0.0 ! ! D17 D(37,1,6,11) 55.5836 -DE/DX = 0.0 ! ! D18 D(37,1,6,25) -59.9642 -DE/DX = 0.0 ! ! D19 D(2,1,26,27) 49.862 -DE/DX = 0.0 ! ! D20 D(2,1,26,31) -129.7915 -DE/DX = 0.0 ! ! D21 D(6,1,26,27) -78.9584 -DE/DX = 0.0 ! ! D22 D(6,1,26,31) 101.388 -DE/DX = 0.0 ! ! D23 D(37,1,26,27) 165.5537 -DE/DX = 0.0 ! ! D24 D(37,1,26,31) -14.0999 -DE/DX = 0.0 ! ! D25 D(1,6,7,8) 174.2647 -DE/DX = 0.0 ! ! D26 D(1,6,7,9) -65.7973 -DE/DX = 0.0 ! ! D27 D(1,6,7,10) 55.2874 -DE/DX = 0.0 ! ! D28 D(11,6,7,8) -59.4308 -DE/DX = 0.0 ! ! D29 D(11,6,7,9) 60.5072 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -178.4082 -DE/DX = 0.0 ! ! D31 D(25,6,7,8) 56.8073 -DE/DX = 0.0 ! ! D32 D(25,6,7,9) 176.7453 -DE/DX = 0.0 ! ! D33 D(25,6,7,10) -62.17 -DE/DX = 0.0 ! ! D34 D(1,6,11,12) -159.7058 -DE/DX = 0.0 ! ! D35 D(1,6,11,23) -39.2478 -DE/DX = 0.0 ! ! D36 D(1,6,11,24) 76.7043 -DE/DX = 0.0 ! ! D37 D(7,6,11,12) 71.7418 -DE/DX = 0.0 ! ! D38 D(7,6,11,23) -167.8002 -DE/DX = 0.0 ! ! D39 D(7,6,11,24) -51.8481 -DE/DX = 0.0 ! ! D40 D(25,6,11,12) -44.7088 -DE/DX = 0.0 ! ! D41 D(25,6,11,23) 75.7492 -DE/DX = 0.0 ! ! D42 D(25,6,11,24) -168.2988 -DE/DX = 0.0 ! ! D43 D(6,11,12,13) -173.4342 -DE/DX = 0.0 ! ! D44 D(6,11,12,22) 7.2966 -DE/DX = 0.0 ! ! D45 D(23,11,12,13) 64.918 -DE/DX = 0.0 ! ! D46 D(23,11,12,22) -114.3512 -DE/DX = 0.0 ! ! D47 D(24,11,12,13) -50.2052 -DE/DX = 0.0 ! ! D48 D(24,11,12,22) 130.5257 -DE/DX = 0.0 ! ! D49 D(11,12,13,14) -179.015 -DE/DX = 0.0 ! ! D50 D(11,12,13,18) -3.0444 -DE/DX = 0.0 ! ! D51 D(22,12,13,14) 0.2546 -DE/DX = 0.0 ! ! D52 D(22,12,13,18) 176.2252 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) -4.1247 -DE/DX = 0.0 ! ! D54 D(12,13,14,16) 115.9313 -DE/DX = 0.0 ! ! D55 D(12,13,14,17) -124.3337 -DE/DX = 0.0 ! ! D56 D(18,13,14,15) 179.4827 -DE/DX = 0.0 ! ! D57 D(18,13,14,16) -60.4614 -DE/DX = 0.0 ! ! D58 D(18,13,14,17) 59.2737 -DE/DX = 0.0 ! ! D59 D(12,13,18,19) 3.5843 -DE/DX = 0.0 ! ! D60 D(12,13,18,20) 123.9946 -DE/DX = 0.0 ! ! D61 D(12,13,18,21) -116.8743 -DE/DX = 0.0 ! ! D62 D(14,13,18,19) 179.696 -DE/DX = 0.0 ! ! D63 D(14,13,18,20) -59.8937 -DE/DX = 0.0 ! ! D64 D(14,13,18,21) 59.2374 -DE/DX = 0.0 ! ! D65 D(1,26,27,28) 179.7097 -DE/DX = 0.0 ! ! D66 D(1,26,27,36) -0.698 -DE/DX = 0.0 ! ! D67 D(31,26,27,28) -0.6287 -DE/DX = 0.0 ! ! D68 D(31,26,27,36) 178.9635 -DE/DX = 0.0 ! ! D69 D(1,26,31,30) -179.728 -DE/DX = 0.0 ! ! D70 D(1,26,31,32) 0.8641 -DE/DX = 0.0 ! ! D71 D(27,26,31,30) 0.6019 -DE/DX = 0.0 ! ! D72 D(27,26,31,32) -178.806 -DE/DX = 0.0 ! ! D73 D(26,27,28,29) 0.2347 -DE/DX = 0.0 ! ! D74 D(26,27,28,35) 179.9601 -DE/DX = 0.0 ! ! D75 D(36,27,28,29) -179.3607 -DE/DX = 0.0 ! ! D76 D(36,27,28,35) 0.3647 -DE/DX = 0.0 ! ! D77 D(27,28,29,30) 0.2085 -DE/DX = 0.0 ! ! D78 D(27,28,29,34) 179.7435 -DE/DX = 0.0 ! ! D79 D(35,28,29,30) -179.5157 -DE/DX = 0.0 ! ! D80 D(35,28,29,34) 0.0193 -DE/DX = 0.0 ! ! D81 D(28,29,30,31) -0.2365 -DE/DX = 0.0 ! ! D82 D(28,29,30,33) 179.278 -DE/DX = 0.0 ! ! D83 D(34,29,30,31) -179.7713 -DE/DX = 0.0 ! ! D84 D(34,29,30,33) -0.2568 -DE/DX = 0.0 ! ! D85 D(29,30,31,26) -0.178 -DE/DX = 0.0 ! ! D86 D(29,30,31,32) 179.2283 -DE/DX = 0.0 ! ! D87 D(33,30,31,26) -179.6944 -DE/DX = 0.0 ! ! D88 D(33,30,31,32) -0.2881 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043218 -0.103243 -0.120497 2 6 0 0.101806 0.194380 1.383438 3 1 0 1.148758 0.391405 1.638520 4 1 0 -0.488080 1.077243 1.656582 5 1 0 -0.237926 -0.635566 2.010844 6 6 0 -1.543136 -0.203662 -0.549627 7 6 0 -2.325427 -1.352499 0.104090 8 1 0 -3.379436 -1.279301 -0.175991 9 1 0 -1.949311 -2.331007 -0.217122 10 1 0 -2.270982 -1.311025 1.197341 11 6 0 -1.668534 -0.262311 -2.082935 12 6 0 -3.061964 0.131109 -2.588689 13 7 0 -3.313332 -0.023832 -3.934433 14 6 0 -4.616356 0.358341 -4.458543 15 1 0 -5.247391 0.662863 -3.625152 16 1 0 -4.520285 1.192124 -5.167842 17 1 0 -5.079040 -0.487508 -4.984096 18 6 0 -2.355898 -0.469098 -4.931533 19 1 0 -1.402173 -0.735036 -4.480017 20 1 0 -2.739548 -1.348833 -5.466614 21 1 0 -2.175496 0.321661 -5.674022 22 8 0 -3.915977 0.579619 -1.826853 23 1 0 -0.939416 0.419852 -2.543841 24 1 0 -1.404705 -1.266454 -2.436511 25 1 0 -2.012995 0.733642 -0.227416 26 6 0 0.820637 -1.280309 -0.564090 27 6 0 0.819194 -2.511753 0.110997 28 6 0 1.615526 -3.573366 -0.321014 29 6 0 2.439054 -3.428632 -1.438709 30 6 0 2.460888 -2.209710 -2.116895 31 6 0 1.661562 -1.152073 -1.680006 32 1 0 1.696850 -0.202248 -2.209789 33 1 0 3.105752 -2.077333 -2.982166 34 1 0 3.062033 -4.254362 -1.772124 35 1 0 1.594818 -4.515305 0.221412 36 1 0 0.194853 -2.645185 0.989148 37 1 0 0.347777 0.779148 -0.647599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539945 0.000000 3 H 2.181656 1.095443 0.000000 4 H 2.179325 1.096367 1.774807 0.000000 5 H 2.205423 1.094470 1.765273 1.766859 0.000000 6 C 1.563326 2.569243 3.519714 2.760655 2.906222 7 C 2.611428 3.149766 4.179191 3.419023 2.916739 8 H 3.537873 4.089328 5.156380 4.155907 3.881459 9 H 2.933507 3.625804 4.522496 4.154772 3.281340 10 H 2.856285 2.816203 3.845456 3.015537 2.291582 11 C 2.553060 3.918981 4.713142 4.143894 4.352584 12 C 3.906369 5.078507 5.972205 5.053946 5.451485 13 N 5.024545 6.323807 7.151256 6.360335 6.721507 14 C 6.320229 7.511104 8.391175 7.413112 7.874736 15 H 6.320834 7.342980 8.287982 7.121760 7.651477 16 H 6.870065 8.079510 8.894142 7.927461 8.556435 17 H 7.011545 8.237210 9.133291 8.223379 8.508084 18 C 5.350552 6.808771 7.495910 7.020197 7.260173 19 H 4.609917 6.124203 6.724032 6.463572 6.595198 20 H 6.115772 7.574828 8.284340 7.854609 7.917023 21 H 5.963958 7.416876 8.032982 7.560161 7.982959 22 O 4.286749 5.157224 6.139689 4.912477 5.452766 23 H 2.636171 4.069214 4.674764 4.275444 4.727700 24 H 2.927564 4.358397 5.086703 4.804844 4.640944 25 H 2.142855 2.712571 3.687211 2.448035 3.167872 26 C 1.525944 2.546427 2.784561 3.493161 2.857715 27 C 2.568709 3.075208 3.297009 4.120521 2.871759 28 C 3.851415 4.403682 4.447140 5.473957 4.183721 29 C 4.354029 5.153004 5.072167 6.200955 5.183325 30 C 3.833191 4.857699 4.752959 5.808579 5.176848 31 C 2.537398 3.691945 3.695660 4.552321 4.182967 32 H 2.720806 3.951299 3.932215 4.621671 4.663140 33 H 4.690650 5.765663 5.592426 6.662204 6.179727 34 H 5.440794 6.205788 6.072582 7.265351 6.188397 35 H 4.718724 5.075482 5.126691 6.137977 4.649021 36 H 2.783785 2.868318 3.248461 3.842959 2.295589 37 H 1.099695 2.127808 2.453213 2.469163 3.067863 6 7 8 9 10 6 C 0.000000 7 C 1.535953 0.000000 8 H 2.160695 1.093041 0.000000 9 H 2.191150 1.096412 1.775679 0.000000 10 H 2.192695 1.095392 1.765140 1.773286 0.000000 11 C 1.539544 2.530434 2.756427 2.799928 3.496134 12 C 2.564505 3.161429 2.812678 3.595044 4.127884 13 N 3.823982 4.364742 3.963138 4.582795 5.392445 14 C 5.004014 5.384510 4.748905 5.686420 6.346384 15 H 4.891955 5.148475 4.376982 5.608499 6.000974 16 H 5.669175 6.251861 5.685777 6.597877 7.200047 17 H 5.678706 5.849805 5.160762 5.993140 6.839118 18 C 4.464542 5.112613 4.931454 5.085045 6.187014 19 H 3.968651 4.716746 4.767645 4.584621 5.772260 20 H 5.188408 5.586077 5.329633 5.398732 6.680516 21 H 5.189919 6.017629 5.851572 6.071702 7.063315 22 O 2.806281 3.160928 2.543385 3.864033 3.927632 23 H 2.174887 3.474736 3.800991 3.741755 4.331910 24 H 2.170028 2.703662 3.001613 2.521023 3.735948 25 H 1.096871 2.135297 2.433464 3.065328 2.505425 26 C 2.597460 3.217047 4.217966 2.982778 3.558327 27 C 3.368132 3.351502 4.385179 2.793735 3.488708 28 C 4.624318 4.543576 5.498492 3.776548 4.746424 29 C 5.200840 5.421332 6.330001 4.685595 5.798056 30 C 4.744761 5.345689 6.224319 4.803509 5.846570 31 C 3.528077 4.372557 5.262121 4.070420 4.875376 32 H 3.640556 4.780777 5.573604 4.668708 5.346178 33 H 5.571359 6.288725 7.111198 5.767450 6.853085 34 H 6.253818 6.400446 7.272630 5.588460 6.776577 35 H 5.388090 5.038395 5.947508 4.186206 5.115101 36 H 3.368897 2.967520 3.999841 2.480168 2.811346 37 H 2.133323 3.500711 4.283894 3.890372 3.824987 11 12 13 14 15 11 C 0.000000 12 C 1.533693 0.000000 13 N 2.488027 1.377759 0.000000 14 C 3.836454 2.442155 1.455548 0.000000 15 H 4.005321 2.476511 2.075521 1.088797 0.000000 16 H 4.445730 3.147139 2.111062 1.098876 1.785691 17 H 4.483191 3.192062 2.105829 1.098064 1.788414 18 C 2.937642 2.519463 1.452292 2.453171 3.368783 19 H 2.457727 2.661247 2.110924 3.395130 4.179787 20 H 3.711723 3.252174 2.105336 2.730030 3.705021 21 H 3.673410 3.215807 2.107180 2.727001 3.708211 22 O 2.413591 1.229184 2.273593 2.732267 2.239078 23 H 1.099724 2.142567 2.786768 4.146053 4.448251 24 H 1.096780 2.173212 2.725938 4.128351 4.461095 25 H 2.133899 2.653110 4.000827 4.982045 4.691581 26 C 3.088556 4.600618 5.479748 6.885697 7.068732 27 C 4.007758 5.416310 6.295477 7.659200 7.800029 28 C 4.985229 6.383134 7.067506 8.450671 8.715653 29 C 5.226174 6.652474 7.135212 8.558001 8.977879 30 C 4.565703 6.016969 6.436080 7.884516 8.363258 31 C 3.470384 4.978349 5.577180 7.029500 7.403460 32 H 3.368310 4.785499 5.301712 6.725156 7.139618 33 H 5.186206 6.562985 6.806491 8.230623 8.814596 34 H 6.197688 7.576442 7.950990 9.351553 9.831548 35 H 5.835018 7.153422 7.844381 9.177859 9.403473 36 H 4.311379 5.578134 6.589423 7.864238 7.864665 37 H 2.685207 3.976698 4.985156 6.272400 6.339184 16 17 18 19 20 16 H 0.000000 17 H 1.779645 0.000000 18 C 2.738627 2.723712 0.000000 19 H 3.729567 3.719505 1.088200 0.000000 20 H 3.117171 2.539277 1.098833 1.771636 0.000000 21 H 2.551854 3.092139 1.099607 1.772085 1.775310 22 O 3.450008 3.529824 3.629420 3.884173 4.283780 23 H 4.506042 4.890259 2.915086 2.301453 3.861519 24 H 4.817844 4.538467 2.786696 2.111475 3.312117 25 H 5.559183 5.789459 4.867533 4.540345 5.684521 26 C 7.472141 7.414254 5.461042 4.535712 6.059237 27 C 8.372269 8.052745 6.299266 5.400797 6.717647 28 C 9.156955 8.722618 6.831220 5.870258 7.098762 29 C 9.148236 8.817127 6.629496 5.591068 6.882406 30 C 8.343712 8.248475 5.844086 4.762588 6.245499 31 C 7.474991 7.536204 5.213335 4.171385 5.809207 32 H 7.024750 7.327403 4.889157 3.878368 5.621672 33 H 8.580383 8.574736 6.017979 4.936265 6.393022 34 H 9.934116 9.528012 7.325575 6.296624 7.466572 35 H 9.950542 9.373411 7.650672 6.736158 7.820928 36 H 8.652513 8.255250 6.804126 6.009236 7.208890 37 H 6.655913 7.061160 5.217285 4.476886 6.105964 21 22 23 24 25 21 H 0.000000 22 O 4.230428 0.000000 23 H 3.366834 3.065863 0.000000 24 H 3.687507 3.175871 1.752610 0.000000 25 H 5.464581 2.490635 2.572326 3.041464 0.000000 26 C 6.136328 5.243034 3.147657 2.908315 3.492680 27 C 7.103721 5.977766 4.328416 3.603650 4.320696 28 C 7.628747 7.079009 5.235884 4.349594 5.632517 29 C 7.300455 7.523507 5.238912 4.521626 6.213896 30 C 6.368442 6.966267 4.319600 3.991828 5.678827 31 C 5.731236 5.842025 3.159469 3.160281 4.378163 32 H 5.222112 5.679946 2.729193 3.286880 4.309135 33 H 6.394752 7.595974 4.774039 4.615137 6.456919 34 H 7.974741 8.488992 6.201242 5.414863 7.281635 35 H 8.506918 7.779621 6.198769 5.159140 6.385077 36 H 7.669326 5.935330 4.812798 4.024254 4.215577 37 H 5.642795 4.428324 2.319848 3.233557 2.398306 26 27 28 29 30 26 C 0.000000 27 C 1.404350 0.000000 28 C 2.439067 1.395636 0.000000 29 C 2.828343 2.422024 1.395846 0.000000 30 C 2.442419 2.783862 2.408191 1.395057 0.000000 31 C 1.403164 2.401251 2.776984 2.417735 1.395847 32 H 2.153669 3.389712 3.865039 3.399263 2.149950 33 H 3.421124 3.871010 3.397148 2.157024 1.087229 34 H 3.915123 3.407807 2.159133 1.086783 2.158899 35 H 3.417831 2.151279 1.087154 2.156292 3.396104 36 H 2.160334 1.085705 2.143912 3.397752 3.869374 37 H 2.114694 3.409946 4.545132 4.764946 3.944279 31 32 33 34 35 31 C 0.000000 32 H 1.088156 0.000000 33 H 2.153465 2.469315 0.000000 34 H 3.404996 4.298244 2.491097 0.000000 35 H 3.864088 4.952132 4.299946 2.488975 0.000000 36 H 3.391902 4.296177 4.956523 4.293576 2.458998 37 H 2.553724 2.285514 4.606095 5.828204 5.508314 36 37 36 H 0.000000 37 H 3.798471 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119188 -1.260381 -0.884906 2 6 0 -1.840093 -2.618141 -0.975542 3 1 0 -2.725966 -2.542625 -1.615480 4 1 0 -1.173700 -3.376487 -1.403154 5 1 0 -2.171466 -2.984142 0.001239 6 6 0 0.247041 -1.378342 -0.134245 7 6 0 0.139837 -1.808305 1.336398 8 1 0 1.142538 -1.961118 1.743802 9 1 0 -0.367949 -1.049071 1.942893 10 1 0 -0.407718 -2.750723 1.445557 11 6 0 1.054031 -0.073588 -0.263009 12 6 0 2.553002 -0.264200 -0.000394 13 7 0 3.336239 0.868387 0.044379 14 6 0 4.767509 0.729353 0.269674 15 1 0 4.988153 -0.322072 0.446596 16 1 0 5.334016 1.079545 -0.604376 17 1 0 5.076224 1.324347 1.139399 18 6 0 2.880642 2.226155 -0.196554 19 1 0 1.805866 2.264196 -0.362653 20 1 0 3.118236 2.869182 0.662223 21 1 0 3.379673 2.649987 -1.079996 22 8 0 3.038841 -1.383175 0.150434 23 1 0 0.940662 0.337394 -1.276732 24 1 0 0.641979 0.683490 0.415204 25 1 0 0.814165 -2.156568 -0.659470 26 6 0 -2.031808 -0.153435 -0.365001 27 6 0 -2.803876 -0.298886 0.799024 28 6 0 -3.625576 0.733160 1.254536 29 6 0 -3.699990 1.937813 0.553352 30 6 0 -2.947357 2.097561 -0.610352 31 6 0 -2.127041 1.061662 -1.060225 32 1 0 -1.554550 1.193686 -1.976144 33 1 0 -3.003351 3.025460 -1.174210 34 1 0 -4.343219 2.739545 0.906311 35 1 0 -4.212831 0.592480 2.158552 36 1 0 -2.770797 -1.230372 1.355796 37 1 0 -0.857172 -0.982003 -1.916013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8284671 0.2874435 0.2398700 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10241 -14.36079 -10.27883 -10.22458 -10.20861 Alpha occ. eigenvalues -- -10.19099 -10.19014 -10.18755 -10.18754 -10.18706 Alpha occ. eigenvalues -- -10.18592 -10.18505 -10.18382 -10.18359 -10.17174 Alpha occ. eigenvalues -- -10.16009 -1.02304 -0.92676 -0.85325 -0.81138 Alpha occ. eigenvalues -- -0.75993 -0.74000 -0.72717 -0.71784 -0.70422 Alpha occ. eigenvalues -- -0.66992 -0.63364 -0.59908 -0.59198 -0.55064 Alpha occ. eigenvalues -- -0.53238 -0.50075 -0.49549 -0.47858 -0.46855 Alpha occ. eigenvalues -- -0.46476 -0.45039 -0.44093 -0.43132 -0.42010 Alpha occ. eigenvalues -- -0.41402 -0.41214 -0.40346 -0.40134 -0.38920 Alpha occ. eigenvalues -- -0.38133 -0.37534 -0.37101 -0.36410 -0.35867 Alpha occ. eigenvalues -- -0.34712 -0.34173 -0.33260 -0.31829 -0.31400 Alpha occ. eigenvalues -- -0.30549 -0.24664 -0.24231 -0.23670 -0.23388 Alpha virt. eigenvalues -- 0.00132 0.00317 0.03264 0.07900 0.09040 Alpha virt. eigenvalues -- 0.10612 0.10842 0.12312 0.14041 0.14633 Alpha virt. eigenvalues -- 0.14808 0.15317 0.15567 0.15817 0.16030 Alpha virt. eigenvalues -- 0.16459 0.16795 0.17310 0.17641 0.18205 Alpha virt. eigenvalues -- 0.18873 0.19706 0.20228 0.21219 0.21797 Alpha virt. eigenvalues -- 0.22699 0.23291 0.23822 0.25228 0.25966 Alpha virt. eigenvalues -- 0.26807 0.29513 0.30404 0.31009 0.33740 Alpha virt. eigenvalues -- 0.34175 0.35526 0.36209 0.40459 0.46056 Alpha virt. eigenvalues -- 0.48752 0.49969 0.50272 0.51355 0.53033 Alpha virt. eigenvalues -- 0.53495 0.54076 0.55016 0.55543 0.56093 Alpha virt. eigenvalues -- 0.56473 0.57821 0.58466 0.59653 0.60045 Alpha virt. eigenvalues -- 0.60189 0.61097 0.61607 0.62428 0.63342 Alpha virt. eigenvalues -- 0.64453 0.66872 0.66938 0.68784 0.69827 Alpha virt. eigenvalues -- 0.70796 0.72446 0.73464 0.74805 0.76756 Alpha virt. eigenvalues -- 0.77308 0.79600 0.79660 0.80313 0.81986 Alpha virt. eigenvalues -- 0.82693 0.83753 0.84220 0.85135 0.85626 Alpha virt. eigenvalues -- 0.85926 0.87004 0.87437 0.87851 0.88409 Alpha virt. eigenvalues -- 0.89524 0.90616 0.90791 0.91627 0.91999 Alpha virt. eigenvalues -- 0.92555 0.93515 0.94441 0.95101 0.95488 Alpha virt. eigenvalues -- 0.96828 0.98269 0.98551 0.99214 0.99534 Alpha virt. eigenvalues -- 1.01275 1.02509 1.03079 1.04397 1.06274 Alpha virt. eigenvalues -- 1.07893 1.09748 1.12454 1.14621 1.16359 Alpha virt. eigenvalues -- 1.18006 1.21444 1.22525 1.25020 1.26549 Alpha virt. eigenvalues -- 1.30192 1.34493 1.35420 1.36812 1.40218 Alpha virt. eigenvalues -- 1.41603 1.43472 1.44052 1.44703 1.46263 Alpha virt. eigenvalues -- 1.48125 1.49605 1.49829 1.52038 1.56254 Alpha virt. eigenvalues -- 1.57517 1.60841 1.63700 1.69230 1.72292 Alpha virt. eigenvalues -- 1.73286 1.79371 1.79745 1.80600 1.81672 Alpha virt. eigenvalues -- 1.83086 1.84678 1.87221 1.87720 1.89114 Alpha virt. eigenvalues -- 1.89983 1.91241 1.92009 1.93127 1.94577 Alpha virt. eigenvalues -- 1.95479 1.96718 1.98468 2.00193 2.01907 Alpha virt. eigenvalues -- 2.02128 2.04092 2.05494 2.06678 2.06972 Alpha virt. eigenvalues -- 2.09662 2.11440 2.13047 2.13424 2.15005 Alpha virt. eigenvalues -- 2.16353 2.17801 2.19019 2.19296 2.21211 Alpha virt. eigenvalues -- 2.23857 2.26447 2.28048 2.29311 2.31302 Alpha virt. eigenvalues -- 2.31592 2.31852 2.34665 2.36373 2.37560 Alpha virt. eigenvalues -- 2.38604 2.43070 2.45319 2.48803 2.51326 Alpha virt. eigenvalues -- 2.53027 2.57288 2.59178 2.60069 2.62966 Alpha virt. eigenvalues -- 2.63751 2.66044 2.66835 2.72351 2.72709 Alpha virt. eigenvalues -- 2.75224 2.76113 2.77631 2.79706 2.82858 Alpha virt. eigenvalues -- 2.92451 2.95449 3.03931 3.07088 3.18947 Alpha virt. eigenvalues -- 3.41080 3.99530 4.08447 4.09492 4.12660 Alpha virt. eigenvalues -- 4.14374 4.18962 4.23549 4.27798 4.33799 Alpha virt. eigenvalues -- 4.34121 4.36360 4.39761 4.51468 4.55935 Alpha virt. eigenvalues -- 4.67789 4.72245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096339 0.357493 -0.029200 -0.030446 -0.029304 0.348851 2 C 0.357493 5.126319 0.368812 0.365936 0.371954 -0.045948 3 H -0.029200 0.368812 0.570639 -0.028766 -0.031051 0.004336 4 H -0.030446 0.365936 -0.028766 0.575656 -0.031120 -0.002002 5 H -0.029304 0.371954 -0.031051 -0.031120 0.569500 -0.005676 6 C 0.348851 -0.045948 0.004336 -0.002002 -0.005676 4.906505 7 C -0.043772 -0.005917 0.000130 -0.000582 0.001896 0.374125 8 H 0.004857 0.000062 0.000001 -0.000049 -0.000092 -0.026744 9 H -0.006223 -0.000101 -0.000014 0.000031 -0.000035 -0.033790 10 H -0.004593 0.002664 -0.000089 0.000300 0.002976 -0.031017 11 C -0.035650 0.004581 -0.000126 0.000044 0.000016 0.352482 12 C 0.003446 -0.000048 0.000001 -0.000010 -0.000001 -0.023950 13 N -0.000051 0.000001 0.000000 0.000000 0.000000 0.003303 14 C 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000083 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000017 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 18 C -0.000005 0.000000 0.000000 0.000000 0.000000 0.000523 19 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000142 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000013 22 O 0.000469 0.000001 0.000000 -0.000004 0.000000 0.002599 23 H -0.003244 0.000150 -0.000012 -0.000008 0.000006 -0.035197 24 H -0.004612 -0.000055 0.000002 -0.000003 0.000007 -0.030351 25 H -0.042023 -0.005299 -0.000041 0.005049 -0.000242 0.373600 26 C 0.345517 -0.039508 -0.000201 0.004574 -0.008235 -0.032086 27 C -0.060205 -0.006487 0.000553 0.000179 0.002534 -0.004943 28 C 0.005839 0.000178 -0.000087 0.000002 -0.000005 0.000095 29 C 0.000277 0.000014 -0.000006 0.000000 -0.000004 0.000022 30 C 0.006636 -0.000250 -0.000018 0.000003 0.000010 -0.000133 31 C -0.044700 0.002115 0.000456 -0.000073 0.000009 -0.003208 32 H -0.011501 0.000172 0.000005 -0.000014 0.000004 0.000185 33 H -0.000161 0.000002 0.000000 0.000000 0.000000 0.000000 34 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 35 H -0.000162 0.000000 0.000000 0.000000 0.000006 0.000000 36 H -0.008546 0.002062 0.000078 -0.000132 0.003019 -0.000389 37 H 0.364765 -0.044411 -0.004125 -0.003961 0.005494 -0.042709 7 8 9 10 11 12 1 C -0.043772 0.004857 -0.006223 -0.004593 -0.035650 0.003446 2 C -0.005917 0.000062 -0.000101 0.002664 0.004581 -0.000048 3 H 0.000130 0.000001 -0.000014 -0.000089 -0.000126 0.000001 4 H -0.000582 -0.000049 0.000031 0.000300 0.000044 -0.000010 5 H 0.001896 -0.000092 -0.000035 0.002976 0.000016 -0.000001 6 C 0.374125 -0.026744 -0.033790 -0.031017 0.352482 -0.023950 7 C 5.151714 0.364880 0.364743 0.369407 -0.045633 -0.003350 8 H 0.364880 0.534231 -0.028454 -0.026288 -0.006198 0.003346 9 H 0.364743 -0.028454 0.583300 -0.032418 -0.007674 -0.000092 10 H 0.369407 -0.026288 -0.032418 0.578702 0.004942 0.000056 11 C -0.045633 -0.006198 -0.007674 0.004942 5.386049 0.311066 12 C -0.003350 0.003346 -0.000092 0.000056 0.311066 4.354084 13 N -0.000100 -0.000184 0.000001 0.000001 -0.115677 0.293090 14 C -0.000001 0.000016 0.000000 0.000000 0.006236 -0.025391 15 H 0.000003 -0.000005 0.000000 0.000000 0.001286 -0.002088 16 H 0.000000 -0.000001 0.000000 0.000000 -0.000122 0.000471 17 H -0.000001 0.000002 0.000000 0.000000 -0.000103 0.001561 18 C 0.000001 -0.000013 -0.000005 0.000000 -0.000869 -0.030675 19 H 0.000004 -0.000003 -0.000006 0.000000 0.008814 -0.008528 20 H -0.000001 0.000003 0.000001 0.000000 -0.000303 0.001674 21 H 0.000000 0.000000 0.000000 0.000000 -0.000200 0.000456 22 O -0.008053 0.011993 0.000163 0.000077 -0.095270 0.566426 23 H 0.005239 0.000064 0.000036 -0.000169 0.347014 -0.022480 24 H -0.006923 -0.000429 0.006206 0.000003 0.346010 -0.022650 25 H -0.040576 -0.004698 0.005722 -0.003056 -0.053742 -0.002383 26 C -0.009889 0.000084 0.003870 -0.000228 -0.006710 0.000215 27 C -0.000963 0.000038 0.004396 -0.000296 -0.000823 0.000000 28 C -0.000223 0.000000 0.000323 0.000014 -0.000032 -0.000001 29 C 0.000001 0.000000 -0.000004 0.000000 -0.000001 0.000000 30 C 0.000014 0.000000 -0.000032 0.000000 -0.000072 0.000001 31 C 0.000053 -0.000001 0.000015 -0.000008 0.001356 0.000089 32 H 0.000022 0.000000 -0.000002 -0.000001 -0.000296 0.000003 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 H 0.000000 0.000000 -0.000016 0.000000 0.000000 0.000000 36 H 0.000976 0.000036 0.000785 0.000531 0.000096 0.000000 37 H 0.005842 -0.000156 -0.000020 0.000017 -0.008188 0.000022 13 14 15 16 17 18 1 C -0.000051 0.000001 0.000000 0.000000 0.000000 -0.000005 2 C 0.000001 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 0.003303 -0.000083 -0.000017 0.000000 0.000003 0.000523 7 C -0.000100 -0.000001 0.000003 0.000000 -0.000001 0.000001 8 H -0.000184 0.000016 -0.000005 -0.000001 0.000002 -0.000013 9 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000005 10 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.115677 0.006236 0.001286 -0.000122 -0.000103 -0.000869 12 C 0.293090 -0.025391 -0.002088 0.000471 0.001561 -0.030675 13 N 6.974732 0.291576 -0.036789 -0.046077 -0.045712 0.302889 14 C 0.291576 4.997549 0.369011 0.377112 0.375890 -0.057890 15 H -0.036789 0.369011 0.479196 -0.024273 -0.022646 0.004657 16 H -0.046077 0.377112 -0.024273 0.585111 -0.044835 -0.001678 17 H -0.045712 0.375890 -0.022646 -0.044835 0.583070 -0.001471 18 C 0.302889 -0.057890 0.004657 -0.001678 -0.001471 4.983019 19 H -0.027838 0.004634 -0.000212 -0.000032 -0.000002 0.373205 20 H -0.046133 -0.002210 -0.000047 -0.001968 0.007094 0.374586 21 H -0.046560 -0.001842 -0.000096 0.007455 -0.002025 0.372803 22 O -0.090392 -0.013251 0.026090 0.000670 0.000666 0.002942 23 H -0.000267 -0.000212 -0.000031 0.000036 -0.000011 -0.001373 24 H 0.001490 -0.000155 -0.000036 -0.000010 0.000014 -0.003672 25 H 0.000554 -0.000005 -0.000013 0.000000 0.000000 -0.000040 26 C -0.000003 0.000000 0.000000 0.000000 0.000000 -0.000003 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 31 C 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000034 32 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000008 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.000003 19 20 21 22 23 24 1 C -0.000002 0.000000 0.000000 0.000469 -0.003244 -0.004612 2 C 0.000000 0.000000 0.000000 0.000001 0.000150 -0.000055 3 H 0.000000 0.000000 0.000000 0.000000 -0.000012 0.000002 4 H 0.000000 0.000000 0.000000 -0.000004 -0.000008 -0.000003 5 H 0.000000 0.000000 0.000000 0.000000 0.000006 0.000007 6 C 0.000142 -0.000005 -0.000013 0.002599 -0.035197 -0.030351 7 C 0.000004 -0.000001 0.000000 -0.008053 0.005239 -0.006923 8 H -0.000003 0.000003 0.000000 0.011993 0.000064 -0.000429 9 H -0.000006 0.000001 0.000000 0.000163 0.000036 0.006206 10 H 0.000000 0.000000 0.000000 0.000077 -0.000169 0.000003 11 C 0.008814 -0.000303 -0.000200 -0.095270 0.347014 0.346010 12 C -0.008528 0.001674 0.000456 0.566426 -0.022480 -0.022650 13 N -0.027838 -0.046133 -0.046560 -0.090392 -0.000267 0.001490 14 C 0.004634 -0.002210 -0.001842 -0.013251 -0.000212 -0.000155 15 H -0.000212 -0.000047 -0.000096 0.026090 -0.000031 -0.000036 16 H -0.000032 -0.001968 0.007455 0.000670 0.000036 -0.000010 17 H -0.000002 0.007094 -0.002025 0.000666 -0.000011 0.000014 18 C 0.373205 0.374586 0.372803 0.002942 -0.001373 -0.003672 19 H 0.524223 -0.026786 -0.027761 0.000052 0.000639 0.002305 20 H -0.026786 0.583555 -0.047519 -0.000031 0.000028 0.000289 21 H -0.027761 -0.047519 0.589549 -0.000017 0.000353 0.000112 22 O 0.000052 -0.000031 -0.000017 8.104100 0.000818 0.001501 23 H 0.000639 0.000028 0.000353 0.000818 0.585190 -0.035599 24 H 0.002305 0.000289 0.000112 0.001501 -0.035599 0.567475 25 H 0.000003 0.000000 0.000002 0.011929 -0.001211 0.005899 26 C 0.000018 0.000000 0.000000 -0.000012 -0.001666 0.004727 27 C -0.000001 0.000000 0.000000 0.000000 0.000069 0.000600 28 C -0.000001 0.000000 0.000000 0.000000 -0.000001 -0.000045 29 C 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000014 30 C 0.000026 0.000000 0.000000 0.000000 0.000035 0.000061 31 C 0.000209 0.000000 0.000000 0.000000 0.000939 0.001571 32 H 0.000068 0.000000 0.000000 0.000000 0.001656 -0.000023 33 H 0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000003 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000007 -0.000005 37 H 0.000000 0.000000 0.000000 0.000020 0.006741 -0.000003 25 26 27 28 29 30 1 C -0.042023 0.345517 -0.060205 0.005839 0.000277 0.006636 2 C -0.005299 -0.039508 -0.006487 0.000178 0.000014 -0.000250 3 H -0.000041 -0.000201 0.000553 -0.000087 -0.000006 -0.000018 4 H 0.005049 0.004574 0.000179 0.000002 0.000000 0.000003 5 H -0.000242 -0.008235 0.002534 -0.000005 -0.000004 0.000010 6 C 0.373600 -0.032086 -0.004943 0.000095 0.000022 -0.000133 7 C -0.040576 -0.009889 -0.000963 -0.000223 0.000001 0.000014 8 H -0.004698 0.000084 0.000038 0.000000 0.000000 0.000000 9 H 0.005722 0.003870 0.004396 0.000323 -0.000004 -0.000032 10 H -0.003056 -0.000228 -0.000296 0.000014 0.000000 0.000000 11 C -0.053742 -0.006710 -0.000823 -0.000032 -0.000001 -0.000072 12 C -0.002383 0.000215 0.000000 -0.000001 0.000000 0.000001 13 N 0.000554 -0.000003 0.000000 0.000000 0.000000 0.000000 14 C -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 15 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.000040 -0.000003 0.000000 0.000000 0.000000 -0.000004 19 H 0.000003 0.000018 -0.000001 -0.000001 0.000000 0.000026 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.011929 -0.000012 0.000000 0.000000 0.000000 0.000000 23 H -0.001211 -0.001666 0.000069 -0.000001 -0.000001 0.000035 24 H 0.005899 0.004727 0.000600 -0.000045 -0.000014 0.000061 25 H 0.599473 0.005273 -0.000001 0.000002 0.000000 0.000003 26 C 0.005273 4.676248 0.536903 -0.016927 -0.034504 -0.020913 27 C -0.000001 0.536903 4.985935 0.521251 -0.034882 -0.046183 28 C 0.000002 -0.016927 0.521251 4.872954 0.548955 -0.027572 29 C 0.000000 -0.034504 -0.034882 0.548955 4.855147 0.551764 30 C 0.000003 -0.020913 -0.046183 -0.027572 0.551764 4.877824 31 C -0.000052 0.544016 -0.046987 -0.046136 -0.035076 0.515551 32 H -0.000028 -0.043629 0.006597 0.000379 0.004880 -0.047854 33 H 0.000000 0.003834 0.000765 0.004684 -0.043690 0.355795 34 H 0.000000 0.000720 0.004684 -0.042893 0.358284 -0.043559 35 H 0.000000 0.003518 -0.039731 0.356660 -0.043495 0.004664 36 H -0.000039 -0.044235 0.355133 -0.045674 0.004783 0.000427 37 H -0.004151 -0.050201 0.005777 -0.000175 -0.000011 0.000453 31 32 33 34 35 36 1 C -0.044700 -0.011501 -0.000161 0.000008 -0.000162 -0.008546 2 C 0.002115 0.000172 0.000002 0.000000 0.000000 0.002062 3 H 0.000456 0.000005 0.000000 0.000000 0.000000 0.000078 4 H -0.000073 -0.000014 0.000000 0.000000 0.000000 -0.000132 5 H 0.000009 0.000004 0.000000 0.000000 0.000006 0.003019 6 C -0.003208 0.000185 0.000000 0.000000 0.000000 -0.000389 7 C 0.000053 0.000022 0.000000 0.000000 0.000000 0.000976 8 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000036 9 H 0.000015 -0.000002 0.000000 0.000000 -0.000016 0.000785 10 H -0.000008 -0.000001 0.000000 0.000000 0.000000 0.000531 11 C 0.001356 -0.000296 0.000000 0.000000 0.000000 0.000096 12 C 0.000089 0.000003 0.000000 0.000000 0.000000 0.000000 13 N 0.000003 0.000001 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.000034 -0.000008 0.000000 0.000000 0.000000 0.000000 19 H 0.000209 0.000068 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000939 0.001656 -0.000004 0.000000 0.000000 -0.000007 24 H 0.001571 -0.000023 -0.000003 0.000000 0.000000 -0.000005 25 H -0.000052 -0.000028 0.000000 0.000000 0.000000 -0.000039 26 C 0.544016 -0.043629 0.003834 0.000720 0.003518 -0.044235 27 C -0.046987 0.006597 0.000765 0.004684 -0.039731 0.355133 28 C -0.046136 0.000379 0.004684 -0.042893 0.356660 -0.045674 29 C -0.035076 0.004880 -0.043690 0.358284 -0.043495 0.004783 30 C 0.515551 -0.047854 0.355795 -0.043559 0.004664 0.000427 31 C 4.993202 0.351271 -0.039972 0.004655 0.000847 0.005991 32 H 0.351271 0.617362 -0.005798 -0.000185 0.000018 -0.000186 33 H -0.039972 -0.005798 0.604634 -0.005610 -0.000193 0.000018 34 H 0.004655 -0.000185 -0.005610 0.602701 -0.005517 -0.000184 35 H 0.000847 0.000018 -0.000193 -0.005517 0.600914 -0.005658 36 H 0.005991 -0.000186 0.000018 -0.000184 -0.005658 0.600659 37 H -0.008450 0.007959 -0.000011 0.000000 0.000003 -0.000015 37 1 C 0.364765 2 C -0.044411 3 H -0.004125 4 H -0.003961 5 H 0.005494 6 C -0.042709 7 C 0.005842 8 H -0.000156 9 H -0.000020 10 H 0.000017 11 C -0.008188 12 C 0.000022 13 N -0.000002 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.000003 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 O 0.000020 23 H 0.006741 24 H -0.000003 25 H -0.004151 26 C -0.050201 27 C 0.005777 28 C -0.000175 29 C -0.000011 30 C 0.000453 31 C -0.008450 32 H 0.007959 33 H -0.000011 34 H 0.000000 35 H 0.000003 36 H -0.000015 37 H 0.646182 Mulliken charges: 1 1 C -0.180097 2 C -0.454495 3 H 0.148725 4 H 0.145398 5 H 0.148334 6 C -0.048512 7 C -0.473066 8 H 0.173702 9 H 0.139297 10 H 0.138473 11 C -0.392305 12 C 0.605638 13 N -0.411855 14 C -0.320983 15 H 0.206010 16 H 0.148138 17 H 0.148506 18 C -0.316884 19 H 0.176831 20 H 0.157773 21 H 0.155301 22 O -0.523484 23 H 0.152480 24 H 0.166316 25 H 0.150088 26 C 0.179434 27 C -0.183911 28 C -0.131566 29 C -0.132440 30 C -0.126678 31 C -0.197650 32 H 0.118945 33 H 0.125709 34 H 0.126894 35 H 0.128142 36 H 0.130476 37 H 0.123317 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056780 2 C -0.012039 6 C 0.101576 7 C -0.021594 11 C -0.073509 12 C 0.605638 13 N -0.411855 14 C 0.181670 18 C 0.173021 22 O -0.523484 26 C 0.179434 27 C -0.053435 28 C -0.003424 29 C -0.005545 30 C -0.000969 31 C -0.078705 Electronic spatial extent (au): = 4743.7426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2457 Y= 3.1313 Z= -0.4288 Tot= 3.1700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.2465 YY= -95.5143 ZZ= -95.4624 XY= 9.6536 XZ= -3.2174 YZ= -0.7369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1721 YY= 0.5601 ZZ= 0.6120 XY= 9.6536 XZ= -3.2174 YZ= -0.7369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.4157 YYY= 14.0421 ZZZ= -0.7154 XYY= -5.3847 XXY= 43.4285 XXZ= 16.0928 XZZ= 4.6898 YZZ= 0.3431 YYZ= -3.0906 XYZ= 1.6815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4311.7699 YYYY= -1443.5969 ZZZZ= -496.7081 XXXY= 71.9953 XXXZ= -63.1762 YYYX= -2.7025 YYYZ= -8.6802 ZZZX= -9.3557 ZZZY= -2.8228 XXYY= -954.4176 XXZZ= -793.1781 YYZZ= -321.2628 XXYZ= 9.7662 YYXZ= -1.9467 ZZXY= 0.1338 N-N= 1.102498305910D+03 E-N=-3.773073938636D+03 KE= 6.695392500141D+02 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C14H21N1O1\SBLOCK\23-Jan-201 8\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C14H21ON\\0,1\C,-0. 0432183794,-0.1032427961,-0.12049676\C,0.101806067,0.1943795272,1.3834 379117\H,1.1487580494,0.391405165,1.6385197018\H,-0.4880803644,1.07724 26519,1.6565819457\H,-0.2379261245,-0.6355656869,2.0108441018\C,-1.543 1355906,-0.2036619097,-0.5496274351\C,-2.3254272611,-1.3524987279,0.10 40896087\H,-3.3794362639,-1.2793011475,-0.1759906894\H,-1.949311159,-2 .331007208,-0.2171223635\H,-2.2709819452,-1.3110250849,1.1973412909\C, -1.6685342503,-0.2623107312,-2.0829347267\C,-3.0619642967,0.1311089984 ,-2.5886889734\N,-3.3133319979,-0.0238315239,-3.9344328037\C,-4.616356 4133,0.3583413399,-4.4585429475\H,-5.2473909589,0.6628633643,-3.625151 8426\H,-4.5202851679,1.1921242653,-5.1678419544\H,-5.0790403844,-0.487 5084603,-4.9840957284\C,-2.3558977506,-0.4690984432,-4.9315325318\H,-1 .4021730551,-0.7350359257,-4.4800168474\H,-2.7395479986,-1.3488333639, -5.4666143517\H,-2.1754959669,0.321661158,-5.6740219741\O,-3.915977134 6,0.579618686,-1.8268534761\H,-0.9394158859,0.4198517269,-2.5438410433 \H,-1.4047049346,-1.2664542921,-2.4365112619\H,-2.0129954266,0.7336418 944,-0.2274162738\C,0.8206365422,-1.2803087068,-0.564090427\C,0.819194 3,-2.5117531083,0.1109968919\C,1.6155263774,-3.5733661113,-0.321014002 3\C,2.4390540273,-3.4286320667,-1.438708622\C,2.4608877838,-2.20970965 24,-2.1168945537\C,1.6615619548,-1.1520726935,-1.6800061012\H,1.696849 9687,-0.2022476213,-2.2097894572\H,3.1057521693,-2.0773332559,-2.98216 55131\H,3.0620326095,-4.254361619,-1.7721237996\H,1.5948178632,-4.5153 04675,0.2214121706\H,0.1948526197,-2.6451847463,0.9891477246\H,0.34777 73719,0.7791481427,-0.6475987916\\Version=EM64L-G09RevD.01\State=1-A\H F=-676.1306741\RMSD=1.939e-09\RMSF=5.858e-06\Dipole=0.5911172,-0.33046 2,-1.0473013\Quadrupole=-6.0970822,-0.438439,6.5355212,2.2230781,2.767 2437,-2.3376798\PG=C01 [X(C14H21N1O1)]\\@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 1 hours 44 minutes 29.5 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 12:15:36 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-13362/200945/Gau-22362.chk" -------- C14H21ON -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0432183794,-0.1032427961,-0.12049676 C,0,0.101806067,0.1943795272,1.3834379117 H,0,1.1487580494,0.391405165,1.6385197018 H,0,-0.4880803644,1.0772426519,1.6565819457 H,0,-0.2379261245,-0.6355656869,2.0108441018 C,0,-1.5431355906,-0.2036619097,-0.5496274351 C,0,-2.3254272611,-1.3524987279,0.1040896087 H,0,-3.3794362639,-1.2793011475,-0.1759906894 H,0,-1.949311159,-2.331007208,-0.2171223635 H,0,-2.2709819452,-1.3110250849,1.1973412909 C,0,-1.6685342503,-0.2623107312,-2.0829347267 C,0,-3.0619642967,0.1311089984,-2.5886889734 N,0,-3.3133319979,-0.0238315239,-3.9344328037 C,0,-4.6163564133,0.3583413399,-4.4585429475 H,0,-5.2473909589,0.6628633643,-3.6251518426 H,0,-4.5202851679,1.1921242653,-5.1678419544 H,0,-5.0790403844,-0.4875084603,-4.9840957284 C,0,-2.3558977506,-0.4690984432,-4.9315325318 H,0,-1.4021730551,-0.7350359257,-4.4800168474 H,0,-2.7395479986,-1.3488333639,-5.4666143517 H,0,-2.1754959669,0.321661158,-5.6740219741 O,0,-3.9159771346,0.579618686,-1.8268534761 H,0,-0.9394158859,0.4198517269,-2.5438410433 H,0,-1.4047049346,-1.2664542921,-2.4365112619 H,0,-2.0129954266,0.7336418944,-0.2274162738 C,0,0.8206365422,-1.2803087068,-0.564090427 C,0,0.8191943,-2.5117531083,0.1109968919 C,0,1.6155263774,-3.5733661113,-0.3210140023 C,0,2.4390540273,-3.4286320667,-1.438708622 C,0,2.4608877838,-2.2097096524,-2.1168945537 C,0,1.6615619548,-1.1520726935,-1.6800061012 H,0,1.6968499687,-0.2022476213,-2.2097894572 H,0,3.1057521693,-2.0773332559,-2.9821655131 H,0,3.0620326095,-4.254361619,-1.7721237996 H,0,1.5948178632,-4.515304675,0.2214121706 H,0,0.1948526197,-2.6451847463,0.9891477246 H,0,0.3477773719,0.7791481427,-0.6475987916 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5399 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5633 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.5259 calculate D2E/DX2 analytically ! ! R4 R(1,37) 1.0997 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0954 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0945 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.536 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.5395 calculate D2E/DX2 analytically ! ! R10 R(6,25) 1.0969 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.093 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0954 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.5337 calculate D2E/DX2 analytically ! ! R15 R(11,23) 1.0997 calculate D2E/DX2 analytically ! ! R16 R(11,24) 1.0968 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3778 calculate D2E/DX2 analytically ! ! R18 R(12,22) 1.2292 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4555 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.4523 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0888 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.0981 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.0882 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.0988 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.0996 calculate D2E/DX2 analytically ! ! R27 R(26,27) 1.4044 calculate D2E/DX2 analytically ! ! R28 R(26,31) 1.4032 calculate D2E/DX2 analytically ! ! R29 R(27,28) 1.3956 calculate D2E/DX2 analytically ! ! R30 R(27,36) 1.0857 calculate D2E/DX2 analytically ! ! R31 R(28,29) 1.3958 calculate D2E/DX2 analytically ! ! R32 R(28,35) 1.0872 calculate D2E/DX2 analytically ! ! R33 R(29,30) 1.3951 calculate D2E/DX2 analytically ! ! R34 R(29,34) 1.0868 calculate D2E/DX2 analytically ! ! R35 R(30,31) 1.3958 calculate D2E/DX2 analytically ! ! R36 R(30,33) 1.0872 calculate D2E/DX2 analytically ! ! R37 R(31,32) 1.0882 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.768 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 112.3133 calculate D2E/DX2 analytically ! ! A3 A(2,1,37) 106.2332 calculate D2E/DX2 analytically ! ! A4 A(6,1,26) 114.4441 calculate D2E/DX2 analytically ! ! A5 A(6,1,37) 105.1352 calculate D2E/DX2 analytically ! ! A6 A(26,1,37) 106.1603 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.6207 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.3816 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 112.5852 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.142 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.4318 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.5062 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 114.8268 calculate D2E/DX2 analytically ! ! A14 A(1,6,11) 110.731 calculate D2E/DX2 analytically ! ! A15 A(1,6,25) 105.9897 calculate D2E/DX2 analytically ! ! A16 A(7,6,11) 110.7265 calculate D2E/DX2 analytically ! ! A17 A(7,6,25) 107.2148 calculate D2E/DX2 analytically ! ! A18 A(11,6,25) 106.8715 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 109.3893 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 111.5999 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 111.7862 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 108.3903 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 107.5256 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 108.007 calculate D2E/DX2 analytically ! ! A25 A(6,11,12) 113.1199 calculate D2E/DX2 analytically ! ! A26 A(6,11,23) 109.8635 calculate D2E/DX2 analytically ! ! A27 A(6,11,24) 109.655 calculate D2E/DX2 analytically ! ! A28 A(12,11,23) 107.7606 calculate D2E/DX2 analytically ! ! A29 A(12,11,24) 110.3097 calculate D2E/DX2 analytically ! ! A30 A(23,11,24) 105.8616 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 117.3235 calculate D2E/DX2 analytically ! ! A32 A(11,12,22) 121.3628 calculate D2E/DX2 analytically ! ! A33 A(13,12,22) 121.3096 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 119.046 calculate D2E/DX2 analytically ! ! A35 A(12,13,18) 125.79 calculate D2E/DX2 analytically ! ! A36 A(14,13,18) 115.0531 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 108.4612 calculate D2E/DX2 analytically ! ! A38 A(13,14,16) 110.6941 calculate D2E/DX2 analytically ! ! A39 A(13,14,17) 110.3219 calculate D2E/DX2 analytically ! ! A40 A(15,14,16) 109.4217 calculate D2E/DX2 analytically ! ! A41 A(15,14,17) 109.7296 calculate D2E/DX2 analytically ! ! A42 A(16,14,17) 108.2029 calculate D2E/DX2 analytically ! ! A43 A(13,18,19) 111.5827 calculate D2E/DX2 analytically ! ! A44 A(13,18,20) 110.4639 calculate D2E/DX2 analytically ! ! A45 A(13,18,21) 110.565 calculate D2E/DX2 analytically ! ! A46 A(19,18,20) 108.2033 calculate D2E/DX2 analytically ! ! A47 A(19,18,21) 108.1872 calculate D2E/DX2 analytically ! ! A48 A(20,18,21) 107.7109 calculate D2E/DX2 analytically ! ! A49 A(1,26,27) 122.4166 calculate D2E/DX2 analytically ! ! A50 A(1,26,31) 119.998 calculate D2E/DX2 analytically ! ! A51 A(27,26,31) 117.5845 calculate D2E/DX2 analytically ! ! A52 A(26,27,28) 121.173 calculate D2E/DX2 analytically ! ! A53 A(26,27,36) 119.813 calculate D2E/DX2 analytically ! ! A54 A(28,27,36) 119.0127 calculate D2E/DX2 analytically ! ! A55 A(27,28,29) 120.3729 calculate D2E/DX2 analytically ! ! A56 A(27,28,35) 119.5872 calculate D2E/DX2 analytically ! ! A57 A(29,28,35) 120.0393 calculate D2E/DX2 analytically ! ! A58 A(28,29,30) 119.281 calculate D2E/DX2 analytically ! ! A59 A(28,29,34) 120.3361 calculate D2E/DX2 analytically ! ! A60 A(30,29,34) 120.3812 calculate D2E/DX2 analytically ! ! A61 A(29,30,31) 120.0608 calculate D2E/DX2 analytically ! ! A62 A(29,30,33) 120.1693 calculate D2E/DX2 analytically ! ! A63 A(31,30,33) 119.7681 calculate D2E/DX2 analytically ! ! A64 A(26,31,30) 121.5244 calculate D2E/DX2 analytically ! ! A65 A(26,31,32) 119.1044 calculate D2E/DX2 analytically ! ! A66 A(30,31,32) 119.3686 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -172.5396 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -52.8889 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 67.2497 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) 57.2554 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,4) 176.906 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,5) -62.9553 calculate D2E/DX2 analytically ! ! D7 D(37,1,2,3) -58.3922 calculate D2E/DX2 analytically ! ! D8 D(37,1,2,4) 61.2584 calculate D2E/DX2 analytically ! ! D9 D(37,1,2,5) -178.603 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -63.29 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) 170.4079 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,25) 54.8601 calculate D2E/DX2 analytically ! ! D13 D(26,1,6,7) 65.8034 calculate D2E/DX2 analytically ! ! D14 D(26,1,6,11) -60.4987 calculate D2E/DX2 analytically ! ! D15 D(26,1,6,25) -176.0465 calculate D2E/DX2 analytically ! ! D16 D(37,1,6,7) -178.1143 calculate D2E/DX2 analytically ! ! D17 D(37,1,6,11) 55.5836 calculate D2E/DX2 analytically ! ! D18 D(37,1,6,25) -59.9642 calculate D2E/DX2 analytically ! ! D19 D(2,1,26,27) 49.862 calculate D2E/DX2 analytically ! ! D20 D(2,1,26,31) -129.7915 calculate D2E/DX2 analytically ! ! D21 D(6,1,26,27) -78.9584 calculate D2E/DX2 analytically ! ! D22 D(6,1,26,31) 101.388 calculate D2E/DX2 analytically ! ! D23 D(37,1,26,27) 165.5537 calculate D2E/DX2 analytically ! ! D24 D(37,1,26,31) -14.0999 calculate D2E/DX2 analytically ! ! D25 D(1,6,7,8) 174.2647 calculate D2E/DX2 analytically ! ! D26 D(1,6,7,9) -65.7973 calculate D2E/DX2 analytically ! ! D27 D(1,6,7,10) 55.2874 calculate D2E/DX2 analytically ! ! D28 D(11,6,7,8) -59.4308 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,9) 60.5072 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) -178.4082 calculate D2E/DX2 analytically ! ! D31 D(25,6,7,8) 56.8073 calculate D2E/DX2 analytically ! ! D32 D(25,6,7,9) 176.7453 calculate D2E/DX2 analytically ! ! D33 D(25,6,7,10) -62.17 calculate D2E/DX2 analytically ! ! D34 D(1,6,11,12) -159.7058 calculate D2E/DX2 analytically ! ! D35 D(1,6,11,23) -39.2478 calculate D2E/DX2 analytically ! ! D36 D(1,6,11,24) 76.7043 calculate D2E/DX2 analytically ! ! D37 D(7,6,11,12) 71.7418 calculate D2E/DX2 analytically ! ! D38 D(7,6,11,23) -167.8002 calculate D2E/DX2 analytically ! ! D39 D(7,6,11,24) -51.8481 calculate D2E/DX2 analytically ! ! D40 D(25,6,11,12) -44.7088 calculate D2E/DX2 analytically ! ! D41 D(25,6,11,23) 75.7492 calculate D2E/DX2 analytically ! ! D42 D(25,6,11,24) -168.2988 calculate D2E/DX2 analytically ! ! D43 D(6,11,12,13) -173.4342 calculate D2E/DX2 analytically ! ! D44 D(6,11,12,22) 7.2966 calculate D2E/DX2 analytically ! ! D45 D(23,11,12,13) 64.918 calculate D2E/DX2 analytically ! ! D46 D(23,11,12,22) -114.3512 calculate D2E/DX2 analytically ! ! D47 D(24,11,12,13) -50.2052 calculate D2E/DX2 analytically ! ! D48 D(24,11,12,22) 130.5257 calculate D2E/DX2 analytically ! ! D49 D(11,12,13,14) -179.015 calculate D2E/DX2 analytically ! ! D50 D(11,12,13,18) -3.0444 calculate D2E/DX2 analytically ! ! D51 D(22,12,13,14) 0.2546 calculate D2E/DX2 analytically ! ! D52 D(22,12,13,18) 176.2252 calculate D2E/DX2 analytically ! ! D53 D(12,13,14,15) -4.1247 calculate D2E/DX2 analytically ! ! D54 D(12,13,14,16) 115.9313 calculate D2E/DX2 analytically ! ! D55 D(12,13,14,17) -124.3337 calculate D2E/DX2 analytically ! ! D56 D(18,13,14,15) 179.4827 calculate D2E/DX2 analytically ! ! D57 D(18,13,14,16) -60.4614 calculate D2E/DX2 analytically ! ! D58 D(18,13,14,17) 59.2737 calculate D2E/DX2 analytically ! ! D59 D(12,13,18,19) 3.5843 calculate D2E/DX2 analytically ! ! D60 D(12,13,18,20) 123.9946 calculate D2E/DX2 analytically ! ! D61 D(12,13,18,21) -116.8743 calculate D2E/DX2 analytically ! ! D62 D(14,13,18,19) 179.696 calculate D2E/DX2 analytically ! ! D63 D(14,13,18,20) -59.8937 calculate D2E/DX2 analytically ! ! D64 D(14,13,18,21) 59.2374 calculate D2E/DX2 analytically ! ! D65 D(1,26,27,28) 179.7097 calculate D2E/DX2 analytically ! ! D66 D(1,26,27,36) -0.698 calculate D2E/DX2 analytically ! ! D67 D(31,26,27,28) -0.6287 calculate D2E/DX2 analytically ! ! D68 D(31,26,27,36) 178.9635 calculate D2E/DX2 analytically ! ! D69 D(1,26,31,30) -179.728 calculate D2E/DX2 analytically ! ! D70 D(1,26,31,32) 0.8641 calculate D2E/DX2 analytically ! ! D71 D(27,26,31,30) 0.6019 calculate D2E/DX2 analytically ! ! D72 D(27,26,31,32) -178.806 calculate D2E/DX2 analytically ! ! D73 D(26,27,28,29) 0.2347 calculate D2E/DX2 analytically ! ! D74 D(26,27,28,35) 179.9601 calculate D2E/DX2 analytically ! ! D75 D(36,27,28,29) -179.3607 calculate D2E/DX2 analytically ! ! D76 D(36,27,28,35) 0.3647 calculate D2E/DX2 analytically ! ! D77 D(27,28,29,30) 0.2085 calculate D2E/DX2 analytically ! ! D78 D(27,28,29,34) 179.7435 calculate D2E/DX2 analytically ! ! D79 D(35,28,29,30) -179.5157 calculate D2E/DX2 analytically ! ! D80 D(35,28,29,34) 0.0193 calculate D2E/DX2 analytically ! ! D81 D(28,29,30,31) -0.2365 calculate D2E/DX2 analytically ! ! D82 D(28,29,30,33) 179.278 calculate D2E/DX2 analytically ! ! D83 D(34,29,30,31) -179.7713 calculate D2E/DX2 analytically ! ! D84 D(34,29,30,33) -0.2568 calculate D2E/DX2 analytically ! ! D85 D(29,30,31,26) -0.178 calculate D2E/DX2 analytically ! ! D86 D(29,30,31,32) 179.2283 calculate D2E/DX2 analytically ! ! D87 D(33,30,31,26) -179.6944 calculate D2E/DX2 analytically ! ! D88 D(33,30,31,32) -0.2881 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 -0.043218 -0.103243 -0.120497 2 6 0 0.101806 0.194380 1.383438 3 1 0 1.148758 0.391405 1.638520 4 1 0 -0.488080 1.077243 1.656582 5 1 0 -0.237926 -0.635566 2.010844 6 6 0 -1.543136 -0.203662 -0.549627 7 6 0 -2.325427 -1.352499 0.104090 8 1 0 -3.379436 -1.279301 -0.175991 9 1 0 -1.949311 -2.331007 -0.217122 10 1 0 -2.270982 -1.311025 1.197341 11 6 0 -1.668534 -0.262311 -2.082935 12 6 0 -3.061964 0.131109 -2.588689 13 7 0 -3.313332 -0.023832 -3.934433 14 6 0 -4.616356 0.358341 -4.458543 15 1 0 -5.247391 0.662863 -3.625152 16 1 0 -4.520285 1.192124 -5.167842 17 1 0 -5.079040 -0.487508 -4.984096 18 6 0 -2.355898 -0.469098 -4.931533 19 1 0 -1.402173 -0.735036 -4.480017 20 1 0 -2.739548 -1.348833 -5.466614 21 1 0 -2.175496 0.321661 -5.674022 22 8 0 -3.915977 0.579619 -1.826853 23 1 0 -0.939416 0.419852 -2.543841 24 1 0 -1.404705 -1.266454 -2.436511 25 1 0 -2.012995 0.733642 -0.227416 26 6 0 0.820637 -1.280309 -0.564090 27 6 0 0.819194 -2.511753 0.110997 28 6 0 1.615526 -3.573366 -0.321014 29 6 0 2.439054 -3.428632 -1.438709 30 6 0 2.460888 -2.209710 -2.116895 31 6 0 1.661562 -1.152073 -1.680006 32 1 0 1.696850 -0.202248 -2.209789 33 1 0 3.105752 -2.077333 -2.982166 34 1 0 3.062033 -4.254362 -1.772124 35 1 0 1.594818 -4.515305 0.221412 36 1 0 0.194853 -2.645185 0.989148 37 1 0 0.347777 0.779148 -0.647599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539945 0.000000 3 H 2.181656 1.095443 0.000000 4 H 2.179325 1.096367 1.774807 0.000000 5 H 2.205423 1.094470 1.765273 1.766859 0.000000 6 C 1.563326 2.569243 3.519714 2.760655 2.906222 7 C 2.611428 3.149766 4.179191 3.419023 2.916739 8 H 3.537873 4.089328 5.156380 4.155907 3.881459 9 H 2.933507 3.625804 4.522496 4.154772 3.281340 10 H 2.856285 2.816203 3.845456 3.015537 2.291582 11 C 2.553060 3.918981 4.713142 4.143894 4.352584 12 C 3.906369 5.078507 5.972205 5.053946 5.451485 13 N 5.024545 6.323807 7.151256 6.360335 6.721507 14 C 6.320229 7.511104 8.391175 7.413112 7.874736 15 H 6.320834 7.342980 8.287982 7.121760 7.651477 16 H 6.870065 8.079510 8.894142 7.927461 8.556435 17 H 7.011545 8.237210 9.133291 8.223379 8.508084 18 C 5.350552 6.808771 7.495910 7.020197 7.260173 19 H 4.609917 6.124203 6.724032 6.463572 6.595198 20 H 6.115772 7.574828 8.284340 7.854609 7.917023 21 H 5.963958 7.416876 8.032982 7.560161 7.982959 22 O 4.286749 5.157224 6.139689 4.912477 5.452766 23 H 2.636171 4.069214 4.674764 4.275444 4.727700 24 H 2.927564 4.358397 5.086703 4.804844 4.640944 25 H 2.142855 2.712571 3.687211 2.448035 3.167872 26 C 1.525944 2.546427 2.784561 3.493161 2.857715 27 C 2.568709 3.075208 3.297009 4.120521 2.871759 28 C 3.851415 4.403682 4.447140 5.473957 4.183721 29 C 4.354029 5.153004 5.072167 6.200955 5.183325 30 C 3.833191 4.857699 4.752959 5.808579 5.176848 31 C 2.537398 3.691945 3.695660 4.552321 4.182967 32 H 2.720806 3.951299 3.932215 4.621671 4.663140 33 H 4.690650 5.765663 5.592426 6.662204 6.179727 34 H 5.440794 6.205788 6.072582 7.265351 6.188397 35 H 4.718724 5.075482 5.126691 6.137977 4.649021 36 H 2.783785 2.868318 3.248461 3.842959 2.295589 37 H 1.099695 2.127808 2.453213 2.469163 3.067863 6 7 8 9 10 6 C 0.000000 7 C 1.535953 0.000000 8 H 2.160695 1.093041 0.000000 9 H 2.191150 1.096412 1.775679 0.000000 10 H 2.192695 1.095392 1.765140 1.773286 0.000000 11 C 1.539544 2.530434 2.756427 2.799928 3.496134 12 C 2.564505 3.161429 2.812678 3.595044 4.127884 13 N 3.823982 4.364742 3.963138 4.582795 5.392445 14 C 5.004014 5.384510 4.748905 5.686420 6.346384 15 H 4.891955 5.148475 4.376982 5.608499 6.000974 16 H 5.669175 6.251861 5.685777 6.597877 7.200047 17 H 5.678706 5.849805 5.160762 5.993140 6.839118 18 C 4.464542 5.112613 4.931454 5.085045 6.187014 19 H 3.968651 4.716746 4.767645 4.584621 5.772260 20 H 5.188408 5.586077 5.329633 5.398732 6.680516 21 H 5.189919 6.017629 5.851572 6.071702 7.063315 22 O 2.806281 3.160928 2.543385 3.864033 3.927632 23 H 2.174887 3.474736 3.800991 3.741755 4.331910 24 H 2.170028 2.703662 3.001613 2.521023 3.735948 25 H 1.096871 2.135297 2.433464 3.065328 2.505425 26 C 2.597460 3.217047 4.217966 2.982778 3.558327 27 C 3.368132 3.351502 4.385179 2.793735 3.488708 28 C 4.624318 4.543576 5.498492 3.776548 4.746424 29 C 5.200840 5.421332 6.330001 4.685595 5.798056 30 C 4.744761 5.345689 6.224319 4.803509 5.846570 31 C 3.528077 4.372557 5.262121 4.070420 4.875376 32 H 3.640556 4.780777 5.573604 4.668708 5.346178 33 H 5.571359 6.288725 7.111198 5.767450 6.853085 34 H 6.253818 6.400446 7.272630 5.588460 6.776577 35 H 5.388090 5.038395 5.947508 4.186206 5.115101 36 H 3.368897 2.967520 3.999841 2.480168 2.811346 37 H 2.133323 3.500711 4.283894 3.890372 3.824987 11 12 13 14 15 11 C 0.000000 12 C 1.533693 0.000000 13 N 2.488027 1.377759 0.000000 14 C 3.836454 2.442155 1.455548 0.000000 15 H 4.005321 2.476511 2.075521 1.088797 0.000000 16 H 4.445730 3.147139 2.111062 1.098876 1.785691 17 H 4.483191 3.192062 2.105829 1.098064 1.788414 18 C 2.937642 2.519463 1.452292 2.453171 3.368783 19 H 2.457727 2.661247 2.110924 3.395130 4.179787 20 H 3.711723 3.252174 2.105336 2.730030 3.705021 21 H 3.673410 3.215807 2.107180 2.727001 3.708211 22 O 2.413591 1.229184 2.273593 2.732267 2.239078 23 H 1.099724 2.142567 2.786768 4.146053 4.448251 24 H 1.096780 2.173212 2.725938 4.128351 4.461095 25 H 2.133899 2.653110 4.000827 4.982045 4.691581 26 C 3.088556 4.600618 5.479748 6.885697 7.068732 27 C 4.007758 5.416310 6.295477 7.659200 7.800029 28 C 4.985229 6.383134 7.067506 8.450671 8.715653 29 C 5.226174 6.652474 7.135212 8.558001 8.977879 30 C 4.565703 6.016969 6.436080 7.884516 8.363258 31 C 3.470384 4.978349 5.577180 7.029500 7.403460 32 H 3.368310 4.785499 5.301712 6.725156 7.139618 33 H 5.186206 6.562985 6.806491 8.230623 8.814596 34 H 6.197688 7.576442 7.950990 9.351553 9.831548 35 H 5.835018 7.153422 7.844381 9.177859 9.403473 36 H 4.311379 5.578134 6.589423 7.864238 7.864665 37 H 2.685207 3.976698 4.985156 6.272400 6.339184 16 17 18 19 20 16 H 0.000000 17 H 1.779645 0.000000 18 C 2.738627 2.723712 0.000000 19 H 3.729567 3.719505 1.088200 0.000000 20 H 3.117171 2.539277 1.098833 1.771636 0.000000 21 H 2.551854 3.092139 1.099607 1.772085 1.775310 22 O 3.450008 3.529824 3.629420 3.884173 4.283780 23 H 4.506042 4.890259 2.915086 2.301453 3.861519 24 H 4.817844 4.538467 2.786696 2.111475 3.312117 25 H 5.559183 5.789459 4.867533 4.540345 5.684521 26 C 7.472141 7.414254 5.461042 4.535712 6.059237 27 C 8.372269 8.052745 6.299266 5.400797 6.717647 28 C 9.156955 8.722618 6.831220 5.870258 7.098762 29 C 9.148236 8.817127 6.629496 5.591068 6.882406 30 C 8.343712 8.248475 5.844086 4.762588 6.245499 31 C 7.474991 7.536204 5.213335 4.171385 5.809207 32 H 7.024750 7.327403 4.889157 3.878368 5.621672 33 H 8.580383 8.574736 6.017979 4.936265 6.393022 34 H 9.934116 9.528012 7.325575 6.296624 7.466572 35 H 9.950542 9.373411 7.650672 6.736158 7.820928 36 H 8.652513 8.255250 6.804126 6.009236 7.208890 37 H 6.655913 7.061160 5.217285 4.476886 6.105964 21 22 23 24 25 21 H 0.000000 22 O 4.230428 0.000000 23 H 3.366834 3.065863 0.000000 24 H 3.687507 3.175871 1.752610 0.000000 25 H 5.464581 2.490635 2.572326 3.041464 0.000000 26 C 6.136328 5.243034 3.147657 2.908315 3.492680 27 C 7.103721 5.977766 4.328416 3.603650 4.320696 28 C 7.628747 7.079009 5.235884 4.349594 5.632517 29 C 7.300455 7.523507 5.238912 4.521626 6.213896 30 C 6.368442 6.966267 4.319600 3.991828 5.678827 31 C 5.731236 5.842025 3.159469 3.160281 4.378163 32 H 5.222112 5.679946 2.729193 3.286880 4.309135 33 H 6.394752 7.595974 4.774039 4.615137 6.456919 34 H 7.974741 8.488992 6.201242 5.414863 7.281635 35 H 8.506918 7.779621 6.198769 5.159140 6.385077 36 H 7.669326 5.935330 4.812798 4.024254 4.215577 37 H 5.642795 4.428324 2.319848 3.233557 2.398306 26 27 28 29 30 26 C 0.000000 27 C 1.404350 0.000000 28 C 2.439067 1.395636 0.000000 29 C 2.828343 2.422024 1.395846 0.000000 30 C 2.442419 2.783862 2.408191 1.395057 0.000000 31 C 1.403164 2.401251 2.776984 2.417735 1.395847 32 H 2.153669 3.389712 3.865039 3.399263 2.149950 33 H 3.421124 3.871010 3.397148 2.157024 1.087229 34 H 3.915123 3.407807 2.159133 1.086783 2.158899 35 H 3.417831 2.151279 1.087154 2.156292 3.396104 36 H 2.160334 1.085705 2.143912 3.397752 3.869374 37 H 2.114694 3.409946 4.545132 4.764946 3.944279 31 32 33 34 35 31 C 0.000000 32 H 1.088156 0.000000 33 H 2.153465 2.469315 0.000000 34 H 3.404996 4.298244 2.491097 0.000000 35 H 3.864088 4.952132 4.299946 2.488975 0.000000 36 H 3.391902 4.296177 4.956523 4.293576 2.458998 37 H 2.553724 2.285514 4.606095 5.828204 5.508314 36 37 36 H 0.000000 37 H 3.798471 0.000000 Stoichiometry C14H21NO Framework group C1[X(C14H21NO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119188 -1.260381 -0.884906 2 6 0 -1.840093 -2.618141 -0.975542 3 1 0 -2.725966 -2.542625 -1.615480 4 1 0 -1.173700 -3.376487 -1.403154 5 1 0 -2.171466 -2.984142 0.001239 6 6 0 0.247041 -1.378342 -0.134245 7 6 0 0.139837 -1.808305 1.336398 8 1 0 1.142538 -1.961118 1.743802 9 1 0 -0.367949 -1.049071 1.942893 10 1 0 -0.407718 -2.750723 1.445557 11 6 0 1.054031 -0.073588 -0.263009 12 6 0 2.553002 -0.264200 -0.000394 13 7 0 3.336239 0.868387 0.044379 14 6 0 4.767509 0.729353 0.269674 15 1 0 4.988153 -0.322072 0.446596 16 1 0 5.334016 1.079545 -0.604376 17 1 0 5.076224 1.324347 1.139399 18 6 0 2.880642 2.226155 -0.196554 19 1 0 1.805866 2.264196 -0.362653 20 1 0 3.118236 2.869182 0.662223 21 1 0 3.379673 2.649987 -1.079996 22 8 0 3.038841 -1.383175 0.150434 23 1 0 0.940662 0.337394 -1.276732 24 1 0 0.641979 0.683490 0.415204 25 1 0 0.814165 -2.156568 -0.659470 26 6 0 -2.031808 -0.153435 -0.365001 27 6 0 -2.803876 -0.298886 0.799024 28 6 0 -3.625576 0.733160 1.254536 29 6 0 -3.699990 1.937813 0.553352 30 6 0 -2.947357 2.097561 -0.610352 31 6 0 -2.127041 1.061662 -1.060225 32 1 0 -1.554550 1.193686 -1.976144 33 1 0 -3.003351 3.025460 -1.174210 34 1 0 -4.343219 2.739545 0.906311 35 1 0 -4.212831 0.592480 2.158552 36 1 0 -2.770797 -1.230372 1.355796 37 1 0 -0.857172 -0.982003 -1.916013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8284671 0.2874435 0.2398700 Standard basis: 6-31G(d) (6D, 7F) There are 282 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 532 primitive gaussians, 282 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1102.4983059095 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 4.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-13362/200945/Gau-22362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -676.130674131 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 282 NBasis= 282 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 282 NOA= 60 NOB= 60 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.57D+02 5.09D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 3.07D+01 1.03D+00. 111 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.70D-01 4.64D-02. 111 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 3.60D-04 1.79D-03. 111 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 3.95D-07 5.78D-05. 65 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 2.38D-10 1.53D-06. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.50D-13 4.16D-08. 1 vectors produced by pass 7 Test12= 1.33D-14 1.00D-09 XBig12= 2.13D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 9.62D-15 Solved reduced A of dimension 624 with 114 vectors. Isotropic polarizability for W= 0.000000 151.25 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10241 -14.36079 -10.27883 -10.22458 -10.20861 Alpha occ. eigenvalues -- -10.19099 -10.19014 -10.18755 -10.18754 -10.18706 Alpha occ. eigenvalues -- -10.18592 -10.18505 -10.18382 -10.18359 -10.17174 Alpha occ. eigenvalues -- -10.16009 -1.02304 -0.92676 -0.85325 -0.81138 Alpha occ. eigenvalues -- -0.75993 -0.74000 -0.72717 -0.71784 -0.70422 Alpha occ. eigenvalues -- -0.66992 -0.63364 -0.59908 -0.59198 -0.55064 Alpha occ. eigenvalues -- -0.53238 -0.50075 -0.49549 -0.47858 -0.46855 Alpha occ. eigenvalues -- -0.46476 -0.45039 -0.44093 -0.43132 -0.42010 Alpha occ. eigenvalues -- -0.41402 -0.41214 -0.40346 -0.40134 -0.38920 Alpha occ. eigenvalues -- -0.38133 -0.37534 -0.37101 -0.36410 -0.35867 Alpha occ. eigenvalues -- -0.34712 -0.34173 -0.33260 -0.31829 -0.31400 Alpha occ. eigenvalues -- -0.30549 -0.24664 -0.24231 -0.23670 -0.23388 Alpha virt. eigenvalues -- 0.00132 0.00317 0.03264 0.07900 0.09040 Alpha virt. eigenvalues -- 0.10612 0.10842 0.12312 0.14041 0.14633 Alpha virt. eigenvalues -- 0.14808 0.15317 0.15567 0.15817 0.16030 Alpha virt. eigenvalues -- 0.16459 0.16795 0.17310 0.17641 0.18205 Alpha virt. eigenvalues -- 0.18873 0.19706 0.20228 0.21219 0.21797 Alpha virt. eigenvalues -- 0.22699 0.23291 0.23822 0.25228 0.25966 Alpha virt. eigenvalues -- 0.26807 0.29513 0.30404 0.31009 0.33740 Alpha virt. eigenvalues -- 0.34175 0.35526 0.36209 0.40459 0.46056 Alpha virt. eigenvalues -- 0.48752 0.49969 0.50272 0.51355 0.53033 Alpha virt. eigenvalues -- 0.53495 0.54076 0.55016 0.55543 0.56093 Alpha virt. eigenvalues -- 0.56473 0.57821 0.58466 0.59653 0.60045 Alpha virt. eigenvalues -- 0.60189 0.61097 0.61607 0.62428 0.63342 Alpha virt. eigenvalues -- 0.64453 0.66872 0.66938 0.68784 0.69827 Alpha virt. eigenvalues -- 0.70796 0.72446 0.73464 0.74805 0.76756 Alpha virt. eigenvalues -- 0.77308 0.79600 0.79660 0.80313 0.81986 Alpha virt. eigenvalues -- 0.82693 0.83753 0.84220 0.85135 0.85626 Alpha virt. eigenvalues -- 0.85926 0.87004 0.87437 0.87851 0.88409 Alpha virt. eigenvalues -- 0.89524 0.90616 0.90790 0.91627 0.91999 Alpha virt. eigenvalues -- 0.92555 0.93515 0.94441 0.95101 0.95488 Alpha virt. eigenvalues -- 0.96828 0.98269 0.98551 0.99214 0.99534 Alpha virt. eigenvalues -- 1.01275 1.02509 1.03079 1.04397 1.06274 Alpha virt. eigenvalues -- 1.07893 1.09748 1.12454 1.14621 1.16359 Alpha virt. eigenvalues -- 1.18006 1.21444 1.22525 1.25020 1.26549 Alpha virt. eigenvalues -- 1.30192 1.34493 1.35420 1.36812 1.40218 Alpha virt. eigenvalues -- 1.41603 1.43472 1.44052 1.44703 1.46263 Alpha virt. eigenvalues -- 1.48125 1.49605 1.49829 1.52038 1.56254 Alpha virt. eigenvalues -- 1.57517 1.60841 1.63700 1.69230 1.72292 Alpha virt. eigenvalues -- 1.73286 1.79371 1.79745 1.80600 1.81672 Alpha virt. eigenvalues -- 1.83086 1.84678 1.87221 1.87720 1.89114 Alpha virt. eigenvalues -- 1.89983 1.91241 1.92009 1.93127 1.94577 Alpha virt. eigenvalues -- 1.95479 1.96718 1.98468 2.00193 2.01907 Alpha virt. eigenvalues -- 2.02128 2.04092 2.05494 2.06678 2.06972 Alpha virt. eigenvalues -- 2.09662 2.11440 2.13047 2.13424 2.15005 Alpha virt. eigenvalues -- 2.16353 2.17801 2.19019 2.19296 2.21211 Alpha virt. eigenvalues -- 2.23857 2.26447 2.28048 2.29311 2.31302 Alpha virt. eigenvalues -- 2.31592 2.31852 2.34665 2.36373 2.37560 Alpha virt. eigenvalues -- 2.38604 2.43070 2.45319 2.48803 2.51326 Alpha virt. eigenvalues -- 2.53027 2.57288 2.59178 2.60069 2.62966 Alpha virt. eigenvalues -- 2.63751 2.66044 2.66835 2.72351 2.72709 Alpha virt. eigenvalues -- 2.75224 2.76113 2.77631 2.79706 2.82858 Alpha virt. eigenvalues -- 2.92451 2.95449 3.03931 3.07088 3.18947 Alpha virt. eigenvalues -- 3.41080 3.99530 4.08447 4.09492 4.12660 Alpha virt. eigenvalues -- 4.14374 4.18962 4.23549 4.27798 4.33799 Alpha virt. eigenvalues -- 4.34121 4.36360 4.39761 4.51468 4.55935 Alpha virt. eigenvalues -- 4.67789 4.72245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096339 0.357493 -0.029200 -0.030446 -0.029304 0.348851 2 C 0.357493 5.126319 0.368812 0.365936 0.371954 -0.045948 3 H -0.029200 0.368812 0.570639 -0.028766 -0.031051 0.004336 4 H -0.030446 0.365936 -0.028766 0.575656 -0.031120 -0.002002 5 H -0.029304 0.371954 -0.031051 -0.031120 0.569500 -0.005676 6 C 0.348851 -0.045948 0.004336 -0.002002 -0.005676 4.906505 7 C -0.043772 -0.005917 0.000130 -0.000582 0.001896 0.374125 8 H 0.004857 0.000062 0.000001 -0.000049 -0.000092 -0.026744 9 H -0.006223 -0.000101 -0.000014 0.000031 -0.000035 -0.033790 10 H -0.004593 0.002664 -0.000089 0.000300 0.002976 -0.031017 11 C -0.035650 0.004581 -0.000126 0.000044 0.000016 0.352482 12 C 0.003446 -0.000048 0.000001 -0.000010 -0.000001 -0.023950 13 N -0.000051 0.000001 0.000000 0.000000 0.000000 0.003303 14 C 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000083 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000017 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 18 C -0.000005 0.000000 0.000000 0.000000 0.000000 0.000523 19 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000142 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000013 22 O 0.000469 0.000001 0.000000 -0.000004 0.000000 0.002599 23 H -0.003244 0.000150 -0.000012 -0.000008 0.000006 -0.035197 24 H -0.004612 -0.000055 0.000002 -0.000003 0.000007 -0.030351 25 H -0.042023 -0.005299 -0.000041 0.005049 -0.000242 0.373600 26 C 0.345517 -0.039508 -0.000201 0.004574 -0.008235 -0.032086 27 C -0.060205 -0.006487 0.000553 0.000179 0.002534 -0.004943 28 C 0.005839 0.000178 -0.000087 0.000002 -0.000005 0.000095 29 C 0.000277 0.000014 -0.000006 0.000000 -0.000004 0.000022 30 C 0.006636 -0.000250 -0.000018 0.000003 0.000010 -0.000133 31 C -0.044700 0.002115 0.000456 -0.000073 0.000009 -0.003208 32 H -0.011501 0.000172 0.000005 -0.000014 0.000004 0.000185 33 H -0.000161 0.000002 0.000000 0.000000 0.000000 0.000000 34 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 35 H -0.000162 0.000000 0.000000 0.000000 0.000006 0.000000 36 H -0.008546 0.002062 0.000078 -0.000132 0.003019 -0.000389 37 H 0.364765 -0.044411 -0.004125 -0.003961 0.005494 -0.042709 7 8 9 10 11 12 1 C -0.043772 0.004857 -0.006223 -0.004593 -0.035650 0.003446 2 C -0.005917 0.000062 -0.000101 0.002664 0.004581 -0.000048 3 H 0.000130 0.000001 -0.000014 -0.000089 -0.000126 0.000001 4 H -0.000582 -0.000049 0.000031 0.000300 0.000044 -0.000010 5 H 0.001896 -0.000092 -0.000035 0.002976 0.000016 -0.000001 6 C 0.374125 -0.026744 -0.033790 -0.031017 0.352482 -0.023950 7 C 5.151714 0.364880 0.364743 0.369407 -0.045633 -0.003350 8 H 0.364880 0.534231 -0.028454 -0.026288 -0.006198 0.003346 9 H 0.364743 -0.028454 0.583300 -0.032418 -0.007674 -0.000092 10 H 0.369407 -0.026288 -0.032418 0.578702 0.004942 0.000056 11 C -0.045633 -0.006198 -0.007674 0.004942 5.386050 0.311066 12 C -0.003350 0.003346 -0.000092 0.000056 0.311066 4.354084 13 N -0.000100 -0.000184 0.000001 0.000001 -0.115677 0.293090 14 C -0.000001 0.000016 0.000000 0.000000 0.006236 -0.025391 15 H 0.000003 -0.000005 0.000000 0.000000 0.001286 -0.002088 16 H 0.000000 -0.000001 0.000000 0.000000 -0.000122 0.000471 17 H -0.000001 0.000002 0.000000 0.000000 -0.000103 0.001561 18 C 0.000001 -0.000013 -0.000005 0.000000 -0.000869 -0.030675 19 H 0.000004 -0.000003 -0.000006 0.000000 0.008814 -0.008528 20 H -0.000001 0.000003 0.000001 0.000000 -0.000303 0.001674 21 H 0.000000 0.000000 0.000000 0.000000 -0.000200 0.000456 22 O -0.008053 0.011993 0.000163 0.000077 -0.095270 0.566426 23 H 0.005239 0.000064 0.000036 -0.000169 0.347014 -0.022480 24 H -0.006923 -0.000429 0.006206 0.000003 0.346010 -0.022650 25 H -0.040576 -0.004698 0.005722 -0.003056 -0.053742 -0.002383 26 C -0.009888 0.000084 0.003870 -0.000228 -0.006710 0.000215 27 C -0.000963 0.000038 0.004396 -0.000296 -0.000823 0.000000 28 C -0.000223 0.000000 0.000323 0.000014 -0.000032 -0.000001 29 C 0.000001 0.000000 -0.000004 0.000000 -0.000001 0.000000 30 C 0.000014 0.000000 -0.000032 0.000000 -0.000072 0.000001 31 C 0.000053 -0.000001 0.000015 -0.000008 0.001356 0.000089 32 H 0.000022 0.000000 -0.000002 -0.000001 -0.000296 0.000003 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 H 0.000000 0.000000 -0.000016 0.000000 0.000000 0.000000 36 H 0.000976 0.000036 0.000785 0.000531 0.000096 0.000000 37 H 0.005842 -0.000156 -0.000020 0.000017 -0.008188 0.000022 13 14 15 16 17 18 1 C -0.000051 0.000001 0.000000 0.000000 0.000000 -0.000005 2 C 0.000001 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 0.003303 -0.000083 -0.000017 0.000000 0.000003 0.000523 7 C -0.000100 -0.000001 0.000003 0.000000 -0.000001 0.000001 8 H -0.000184 0.000016 -0.000005 -0.000001 0.000002 -0.000013 9 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000005 10 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.115677 0.006236 0.001286 -0.000122 -0.000103 -0.000869 12 C 0.293090 -0.025391 -0.002088 0.000471 0.001561 -0.030675 13 N 6.974732 0.291575 -0.036789 -0.046077 -0.045712 0.302889 14 C 0.291575 4.997549 0.369011 0.377112 0.375890 -0.057890 15 H -0.036789 0.369011 0.479196 -0.024273 -0.022646 0.004657 16 H -0.046077 0.377112 -0.024273 0.585111 -0.044835 -0.001678 17 H -0.045712 0.375890 -0.022646 -0.044835 0.583070 -0.001471 18 C 0.302889 -0.057890 0.004657 -0.001678 -0.001471 4.983019 19 H -0.027838 0.004634 -0.000212 -0.000032 -0.000002 0.373205 20 H -0.046133 -0.002210 -0.000047 -0.001968 0.007094 0.374586 21 H -0.046560 -0.001842 -0.000096 0.007455 -0.002025 0.372803 22 O -0.090392 -0.013251 0.026090 0.000670 0.000666 0.002942 23 H -0.000267 -0.000212 -0.000031 0.000036 -0.000011 -0.001373 24 H 0.001490 -0.000155 -0.000036 -0.000010 0.000014 -0.003672 25 H 0.000554 -0.000005 -0.000013 0.000000 0.000000 -0.000040 26 C -0.000003 0.000000 0.000000 0.000000 0.000000 -0.000003 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 31 C 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000034 32 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000008 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.000003 19 20 21 22 23 24 1 C -0.000002 0.000000 0.000000 0.000469 -0.003244 -0.004612 2 C 0.000000 0.000000 0.000000 0.000001 0.000150 -0.000055 3 H 0.000000 0.000000 0.000000 0.000000 -0.000012 0.000002 4 H 0.000000 0.000000 0.000000 -0.000004 -0.000008 -0.000003 5 H 0.000000 0.000000 0.000000 0.000000 0.000006 0.000007 6 C 0.000142 -0.000005 -0.000013 0.002599 -0.035197 -0.030351 7 C 0.000004 -0.000001 0.000000 -0.008053 0.005239 -0.006923 8 H -0.000003 0.000003 0.000000 0.011993 0.000064 -0.000429 9 H -0.000006 0.000001 0.000000 0.000163 0.000036 0.006206 10 H 0.000000 0.000000 0.000000 0.000077 -0.000169 0.000003 11 C 0.008814 -0.000303 -0.000200 -0.095270 0.347014 0.346010 12 C -0.008528 0.001674 0.000456 0.566426 -0.022480 -0.022650 13 N -0.027838 -0.046133 -0.046560 -0.090392 -0.000267 0.001490 14 C 0.004634 -0.002210 -0.001842 -0.013251 -0.000212 -0.000155 15 H -0.000212 -0.000047 -0.000096 0.026090 -0.000031 -0.000036 16 H -0.000032 -0.001968 0.007455 0.000670 0.000036 -0.000010 17 H -0.000002 0.007094 -0.002025 0.000666 -0.000011 0.000014 18 C 0.373205 0.374586 0.372803 0.002942 -0.001373 -0.003672 19 H 0.524223 -0.026786 -0.027761 0.000052 0.000639 0.002305 20 H -0.026786 0.583555 -0.047519 -0.000031 0.000028 0.000289 21 H -0.027761 -0.047519 0.589549 -0.000017 0.000353 0.000112 22 O 0.000052 -0.000031 -0.000017 8.104100 0.000818 0.001501 23 H 0.000639 0.000028 0.000353 0.000818 0.585190 -0.035599 24 H 0.002305 0.000289 0.000112 0.001501 -0.035599 0.567475 25 H 0.000003 0.000000 0.000002 0.011929 -0.001211 0.005899 26 C 0.000018 0.000000 0.000000 -0.000012 -0.001666 0.004727 27 C -0.000001 0.000000 0.000000 0.000000 0.000069 0.000600 28 C -0.000001 0.000000 0.000000 0.000000 -0.000001 -0.000045 29 C 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000014 30 C 0.000026 0.000000 0.000000 0.000000 0.000035 0.000061 31 C 0.000209 0.000000 0.000000 0.000000 0.000939 0.001571 32 H 0.000068 0.000000 0.000000 0.000000 0.001656 -0.000023 33 H 0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000003 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000007 -0.000005 37 H 0.000000 0.000000 0.000000 0.000020 0.006741 -0.000003 25 26 27 28 29 30 1 C -0.042023 0.345517 -0.060205 0.005839 0.000277 0.006636 2 C -0.005299 -0.039508 -0.006487 0.000178 0.000014 -0.000250 3 H -0.000041 -0.000201 0.000553 -0.000087 -0.000006 -0.000018 4 H 0.005049 0.004574 0.000179 0.000002 0.000000 0.000003 5 H -0.000242 -0.008235 0.002534 -0.000005 -0.000004 0.000010 6 C 0.373600 -0.032086 -0.004943 0.000095 0.000022 -0.000133 7 C -0.040576 -0.009888 -0.000963 -0.000223 0.000001 0.000014 8 H -0.004698 0.000084 0.000038 0.000000 0.000000 0.000000 9 H 0.005722 0.003870 0.004396 0.000323 -0.000004 -0.000032 10 H -0.003056 -0.000228 -0.000296 0.000014 0.000000 0.000000 11 C -0.053742 -0.006710 -0.000823 -0.000032 -0.000001 -0.000072 12 C -0.002383 0.000215 0.000000 -0.000001 0.000000 0.000001 13 N 0.000554 -0.000003 0.000000 0.000000 0.000000 0.000000 14 C -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 15 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.000040 -0.000003 0.000000 0.000000 0.000000 -0.000004 19 H 0.000003 0.000018 -0.000001 -0.000001 0.000000 0.000026 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.011929 -0.000012 0.000000 0.000000 0.000000 0.000000 23 H -0.001211 -0.001666 0.000069 -0.000001 -0.000001 0.000035 24 H 0.005899 0.004727 0.000600 -0.000045 -0.000014 0.000061 25 H 0.599473 0.005273 -0.000001 0.000002 0.000000 0.000003 26 C 0.005273 4.676247 0.536903 -0.016927 -0.034504 -0.020913 27 C -0.000001 0.536903 4.985936 0.521251 -0.034882 -0.046183 28 C 0.000002 -0.016927 0.521251 4.872955 0.548955 -0.027572 29 C 0.000000 -0.034504 -0.034882 0.548955 4.855147 0.551764 30 C 0.000003 -0.020913 -0.046183 -0.027572 0.551764 4.877824 31 C -0.000052 0.544016 -0.046987 -0.046136 -0.035076 0.515551 32 H -0.000028 -0.043629 0.006597 0.000379 0.004880 -0.047854 33 H 0.000000 0.003834 0.000765 0.004684 -0.043690 0.355795 34 H 0.000000 0.000720 0.004684 -0.042893 0.358284 -0.043559 35 H 0.000000 0.003518 -0.039731 0.356660 -0.043495 0.004664 36 H -0.000039 -0.044235 0.355133 -0.045674 0.004783 0.000427 37 H -0.004151 -0.050201 0.005777 -0.000175 -0.000011 0.000453 31 32 33 34 35 36 1 C -0.044700 -0.011501 -0.000161 0.000008 -0.000162 -0.008546 2 C 0.002115 0.000172 0.000002 0.000000 0.000000 0.002062 3 H 0.000456 0.000005 0.000000 0.000000 0.000000 0.000078 4 H -0.000073 -0.000014 0.000000 0.000000 0.000000 -0.000132 5 H 0.000009 0.000004 0.000000 0.000000 0.000006 0.003019 6 C -0.003208 0.000185 0.000000 0.000000 0.000000 -0.000389 7 C 0.000053 0.000022 0.000000 0.000000 0.000000 0.000976 8 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000036 9 H 0.000015 -0.000002 0.000000 0.000000 -0.000016 0.000785 10 H -0.000008 -0.000001 0.000000 0.000000 0.000000 0.000531 11 C 0.001356 -0.000296 0.000000 0.000000 0.000000 0.000096 12 C 0.000089 0.000003 0.000000 0.000000 0.000000 0.000000 13 N 0.000003 0.000001 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.000034 -0.000008 0.000000 0.000000 0.000000 0.000000 19 H 0.000209 0.000068 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000939 0.001656 -0.000004 0.000000 0.000000 -0.000007 24 H 0.001571 -0.000023 -0.000003 0.000000 0.000000 -0.000005 25 H -0.000052 -0.000028 0.000000 0.000000 0.000000 -0.000039 26 C 0.544016 -0.043629 0.003834 0.000720 0.003518 -0.044235 27 C -0.046987 0.006597 0.000765 0.004684 -0.039731 0.355133 28 C -0.046136 0.000379 0.004684 -0.042893 0.356660 -0.045674 29 C -0.035076 0.004880 -0.043690 0.358284 -0.043495 0.004783 30 C 0.515551 -0.047854 0.355795 -0.043559 0.004664 0.000427 31 C 4.993202 0.351271 -0.039972 0.004655 0.000847 0.005991 32 H 0.351271 0.617362 -0.005798 -0.000185 0.000018 -0.000186 33 H -0.039972 -0.005798 0.604634 -0.005610 -0.000193 0.000018 34 H 0.004655 -0.000185 -0.005610 0.602701 -0.005517 -0.000184 35 H 0.000847 0.000018 -0.000193 -0.005517 0.600914 -0.005658 36 H 0.005991 -0.000186 0.000018 -0.000184 -0.005658 0.600659 37 H -0.008451 0.007959 -0.000011 0.000000 0.000003 -0.000015 37 1 C 0.364765 2 C -0.044411 3 H -0.004125 4 H -0.003961 5 H 0.005494 6 C -0.042709 7 C 0.005842 8 H -0.000156 9 H -0.000020 10 H 0.000017 11 C -0.008188 12 C 0.000022 13 N -0.000002 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.000003 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 O 0.000020 23 H 0.006741 24 H -0.000003 25 H -0.004151 26 C -0.050201 27 C 0.005777 28 C -0.000175 29 C -0.000011 30 C 0.000453 31 C -0.008451 32 H 0.007959 33 H -0.000011 34 H 0.000000 35 H 0.000003 36 H -0.000015 37 H 0.646182 Mulliken charges: 1 1 C -0.180097 2 C -0.454495 3 H 0.148725 4 H 0.145398 5 H 0.148334 6 C -0.048512 7 C -0.473066 8 H 0.173702 9 H 0.139297 10 H 0.138473 11 C -0.392305 12 C 0.605638 13 N -0.411855 14 C -0.320983 15 H 0.206010 16 H 0.148138 17 H 0.148506 18 C -0.316884 19 H 0.176831 20 H 0.157773 21 H 0.155301 22 O -0.523484 23 H 0.152480 24 H 0.166316 25 H 0.150088 26 C 0.179434 27 C -0.183912 28 C -0.131566 29 C -0.132440 30 C -0.126678 31 C -0.197650 32 H 0.118945 33 H 0.125709 34 H 0.126894 35 H 0.128142 36 H 0.130476 37 H 0.123317 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056779 2 C -0.012039 6 C 0.101576 7 C -0.021595 11 C -0.073509 12 C 0.605638 13 N -0.411855 14 C 0.181670 18 C 0.173021 22 O -0.523484 26 C 0.179434 27 C -0.053436 28 C -0.003424 29 C -0.005545 30 C -0.000969 31 C -0.078705 APT charges: 1 1 C 0.146234 2 C 0.037725 3 H -0.027141 4 H -0.028355 5 H -0.006026 6 C 0.137693 7 C 0.007656 8 H 0.018495 9 H -0.012673 10 H -0.021642 11 C -0.049800 12 C 1.047090 13 N -0.770516 14 C 0.306740 15 H 0.075145 16 H -0.059224 17 H -0.052877 18 C 0.329337 19 H 0.012218 20 H -0.050072 21 H -0.056836 22 O -0.786035 23 H -0.024854 24 H -0.012676 25 H -0.034124 26 C 0.031153 27 C -0.070487 28 C 0.018687 29 C -0.041027 30 C 0.011598 31 C -0.069306 32 H 0.013702 33 H 0.007068 34 H 0.010846 35 H 0.007076 36 H 0.028715 37 H -0.073509 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072724 2 C -0.023797 6 C 0.103569 7 C -0.008164 11 C -0.087330 12 C 1.047090 13 N -0.770516 14 C 0.269784 18 C 0.234648 22 O -0.786035 26 C 0.031153 27 C -0.041772 28 C 0.025763 29 C -0.030180 30 C 0.018666 31 C -0.055605 Electronic spatial extent (au): = 4743.7426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2457 Y= 3.1313 Z= -0.4288 Tot= 3.1700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.2465 YY= -95.5143 ZZ= -95.4624 XY= 9.6536 XZ= -3.2174 YZ= -0.7369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1721 YY= 0.5601 ZZ= 0.6120 XY= 9.6536 XZ= -3.2174 YZ= -0.7369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.4157 YYY= 14.0421 ZZZ= -0.7154 XYY= -5.3847 XXY= 43.4285 XXZ= 16.0928 XZZ= 4.6898 YZZ= 0.3431 YYZ= -3.0906 XYZ= 1.6815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4311.7700 YYYY= -1443.5969 ZZZZ= -496.7081 XXXY= 71.9953 XXXZ= -63.1762 YYYX= -2.7025 YYYZ= -8.6802 ZZZX= -9.3557 ZZZY= -2.8228 XXYY= -954.4177 XXZZ= -793.1781 YYZZ= -321.2628 XXYZ= 9.7662 YYXZ= -1.9467 ZZXY= 0.1338 N-N= 1.102498305910D+03 E-N=-3.773073937653D+03 KE= 6.695392503356D+02 Exact polarizability: 162.927 -11.068 166.324 -15.574 -6.575 124.484 Approx polarizability: 203.918 -25.176 260.046 -33.475 -17.922 204.475 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0924 -0.0012 -0.0010 -0.0003 4.8352 11.5459 Low frequencies --- 25.9131 39.0272 44.2153 Diagonal vibrational polarizability: 34.1387476 9.9137513 88.1865601 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 25.8135 38.9553 44.1905 Red. masses -- 2.6821 2.9204 2.1101 Frc consts -- 0.0011 0.0026 0.0024 IR Inten -- 1.8086 0.7777 0.2660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.02 0.01 0.04 0.03 0.02 0.02 0.02 2 6 -0.04 -0.04 0.08 0.05 0.02 0.03 0.02 0.02 -0.01 3 1 -0.05 -0.05 0.09 0.04 0.01 0.04 0.05 0.03 -0.05 4 1 -0.06 -0.06 0.11 0.06 0.04 0.02 0.03 0.02 0.03 5 1 -0.04 0.01 0.10 0.07 0.01 0.03 -0.03 0.03 -0.02 6 6 0.00 -0.03 -0.02 0.01 0.07 0.04 0.01 0.01 0.04 7 6 0.04 -0.04 -0.02 0.00 0.14 0.06 0.00 -0.08 0.01 8 1 0.06 -0.04 -0.05 0.00 0.13 0.06 0.01 -0.07 0.01 9 1 0.06 -0.05 0.00 0.03 0.19 0.02 -0.03 -0.13 0.05 10 1 0.05 -0.05 -0.01 -0.02 0.16 0.11 0.04 -0.11 -0.05 11 6 -0.02 -0.02 -0.03 0.04 0.04 -0.02 -0.01 0.03 0.13 12 6 -0.01 0.00 -0.06 0.04 -0.01 -0.05 0.00 0.01 0.03 13 7 -0.04 0.01 0.00 0.09 -0.05 -0.07 0.01 0.00 0.07 14 6 -0.04 0.04 0.05 0.08 -0.10 -0.01 0.04 -0.04 -0.14 15 1 0.00 0.02 -0.12 0.06 -0.13 -0.16 0.04 -0.04 -0.14 16 1 -0.02 0.22 0.14 0.12 0.04 0.08 -0.08 -0.09 -0.24 17 1 -0.11 -0.10 0.17 0.04 -0.24 0.11 0.19 -0.01 -0.21 18 6 -0.09 0.03 0.19 0.12 -0.01 0.10 0.02 0.01 0.10 19 1 -0.05 -0.02 -0.07 0.17 -0.01 -0.21 -0.04 0.07 0.50 20 1 -0.34 -0.13 0.38 -0.14 -0.16 0.29 0.37 0.06 -0.04 21 1 0.09 0.24 0.40 0.36 0.17 0.32 -0.28 -0.09 -0.12 22 8 0.01 0.00 -0.13 0.00 -0.03 -0.07 0.01 0.00 -0.07 23 1 -0.04 -0.02 -0.03 0.04 0.01 -0.03 -0.06 0.14 0.18 24 1 -0.02 -0.03 -0.02 0.08 0.08 -0.04 0.02 -0.04 0.23 25 1 -0.01 -0.02 -0.04 0.00 0.03 0.08 0.03 0.05 0.00 26 6 0.01 -0.01 0.00 -0.02 0.02 0.02 0.01 0.02 0.00 27 6 0.07 0.06 0.05 -0.04 -0.01 0.00 0.03 0.04 0.02 28 6 0.10 0.09 0.03 -0.10 -0.05 -0.02 0.00 0.03 -0.01 29 6 0.07 0.05 -0.04 -0.15 -0.06 -0.03 -0.05 0.00 -0.06 30 6 0.01 -0.02 -0.08 -0.12 -0.03 -0.01 -0.07 -0.02 -0.07 31 6 -0.02 -0.05 -0.07 -0.06 0.01 0.01 -0.05 -0.01 -0.04 32 1 -0.07 -0.11 -0.10 -0.05 0.03 0.02 -0.06 -0.03 -0.06 33 1 -0.02 -0.05 -0.14 -0.16 -0.03 -0.02 -0.11 -0.05 -0.11 34 1 0.09 0.07 -0.05 -0.20 -0.09 -0.05 -0.07 -0.01 -0.08 35 1 0.14 0.15 0.07 -0.12 -0.07 -0.04 0.02 0.04 0.01 36 1 0.09 0.09 0.10 -0.01 -0.01 0.01 0.06 0.06 0.05 37 1 -0.04 -0.08 0.00 0.01 0.05 0.03 0.04 0.03 0.03 4 5 6 A A A Frequencies -- 51.2006 64.4880 104.1726 Red. masses -- 3.0961 2.9831 3.3725 Frc consts -- 0.0048 0.0073 0.0216 IR Inten -- 0.2308 0.7578 0.6727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 0.02 0.03 -0.02 0.00 -0.03 -0.06 2 6 -0.02 0.04 -0.03 0.00 0.05 -0.10 0.08 -0.07 -0.09 3 1 -0.02 0.05 -0.03 0.03 0.09 -0.14 0.11 -0.13 -0.14 4 1 -0.03 0.03 -0.04 0.00 0.05 -0.08 0.15 -0.04 -0.04 5 1 -0.02 0.04 -0.03 -0.06 0.03 -0.12 0.05 -0.08 -0.10 6 6 0.01 0.01 -0.06 0.00 -0.02 0.01 -0.04 0.05 0.03 7 6 0.04 0.02 -0.05 -0.03 -0.11 -0.02 -0.12 0.21 0.07 8 1 0.04 -0.06 -0.10 -0.03 -0.14 -0.02 -0.15 0.18 0.12 9 1 0.12 0.05 -0.03 -0.03 -0.15 0.02 -0.09 0.30 -0.02 10 1 -0.03 0.06 -0.03 -0.03 -0.11 -0.09 -0.19 0.25 0.16 11 6 0.03 0.00 -0.08 0.00 0.00 0.09 -0.04 0.05 -0.02 12 6 0.01 -0.01 0.00 0.00 0.00 0.08 -0.05 0.02 0.02 13 7 0.01 -0.01 0.09 0.03 -0.01 -0.16 -0.02 0.00 0.01 14 6 0.00 -0.03 0.17 0.02 0.02 -0.10 -0.01 -0.06 -0.07 15 1 -0.05 -0.01 0.37 0.06 -0.01 -0.32 -0.03 -0.08 -0.19 16 1 0.06 -0.21 0.14 0.03 0.25 0.01 -0.05 0.02 -0.07 17 1 -0.02 0.12 0.08 -0.05 -0.17 0.05 0.05 -0.16 -0.03 18 6 0.07 -0.03 -0.09 -0.02 0.00 -0.02 0.02 0.02 0.08 19 1 0.06 0.01 -0.02 0.03 -0.07 -0.34 -0.01 0.07 0.23 20 1 0.16 0.09 -0.20 -0.33 -0.13 0.16 0.16 0.00 0.06 21 1 0.03 -0.18 -0.19 0.21 0.18 0.20 -0.08 0.01 0.02 22 8 0.00 -0.01 0.02 -0.02 0.01 0.23 -0.08 0.01 0.03 23 1 0.08 -0.05 -0.11 -0.02 0.06 0.12 -0.01 0.00 -0.04 24 1 0.00 0.03 -0.14 0.00 -0.05 0.14 -0.05 0.08 -0.07 25 1 -0.02 0.00 -0.07 0.01 0.01 -0.03 0.00 0.01 0.15 26 6 0.00 0.02 0.00 0.01 0.02 -0.01 -0.03 -0.06 -0.09 27 6 0.12 0.05 0.08 0.07 0.03 0.03 0.04 -0.06 -0.04 28 6 0.10 0.03 0.10 0.06 0.01 0.04 0.14 -0.02 0.06 29 6 -0.05 -0.02 0.03 -0.01 -0.01 0.01 0.15 0.00 0.09 30 6 -0.17 -0.05 -0.06 -0.07 -0.01 -0.03 0.03 -0.03 0.01 31 6 -0.15 -0.03 -0.07 -0.05 0.00 -0.04 -0.05 -0.06 -0.08 32 1 -0.24 -0.05 -0.13 -0.10 0.00 -0.07 -0.12 -0.07 -0.12 33 1 -0.29 -0.09 -0.11 -0.12 -0.03 -0.05 0.02 -0.02 0.03 34 1 -0.06 -0.04 0.04 -0.01 -0.02 0.02 0.24 0.03 0.17 35 1 0.20 0.05 0.17 0.11 0.02 0.07 0.22 0.00 0.11 36 1 0.23 0.08 0.13 0.12 0.04 0.05 0.05 -0.07 -0.05 37 1 -0.02 0.05 -0.03 0.05 0.07 -0.01 0.05 -0.03 -0.05 7 8 9 A A A Frequencies -- 128.6082 141.5286 153.0649 Red. masses -- 1.3531 2.5917 2.0710 Frc consts -- 0.0132 0.0306 0.0286 IR Inten -- 0.8863 2.2521 1.3447 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.01 0.02 2 6 0.04 -0.01 -0.03 0.04 -0.07 0.11 0.03 0.02 -0.08 3 1 0.08 -0.03 -0.08 0.05 -0.18 0.08 0.08 0.05 -0.15 4 1 0.08 0.00 0.01 0.09 -0.07 0.18 0.06 0.03 -0.05 5 1 -0.01 -0.01 -0.05 0.05 0.00 0.13 -0.05 -0.01 -0.11 6 6 -0.01 0.02 0.04 0.00 0.06 -0.05 -0.01 0.00 0.09 7 6 -0.03 -0.03 0.03 0.07 -0.09 -0.09 -0.06 -0.01 0.08 8 1 -0.03 0.00 0.05 0.09 0.04 -0.10 -0.07 -0.01 0.11 9 1 -0.08 -0.08 0.04 -0.07 -0.24 -0.03 -0.07 -0.01 0.07 10 1 0.02 -0.06 -0.02 0.23 -0.20 -0.19 -0.06 -0.01 0.06 11 6 -0.03 0.04 0.09 -0.06 0.12 0.04 -0.01 0.00 0.11 12 6 -0.02 0.02 -0.01 -0.05 0.07 -0.01 0.01 -0.02 -0.04 13 7 0.00 0.00 0.00 0.03 0.02 -0.03 -0.01 -0.01 -0.03 14 6 -0.01 -0.02 0.02 0.00 -0.09 0.07 -0.03 0.04 0.11 15 1 -0.08 0.04 0.43 -0.06 -0.14 -0.16 0.04 -0.01 -0.26 16 1 0.02 -0.42 -0.13 0.09 0.10 0.21 0.05 0.43 0.31 17 1 0.04 0.32 -0.23 -0.05 -0.32 0.25 -0.18 -0.27 0.38 18 6 0.02 0.01 -0.04 0.13 0.05 -0.04 -0.02 -0.03 -0.12 19 1 0.07 -0.03 -0.36 0.13 0.12 0.01 -0.03 -0.04 -0.04 20 1 -0.26 -0.03 0.07 0.22 0.05 -0.07 0.04 0.05 -0.20 21 1 0.26 0.06 0.13 0.13 -0.01 -0.08 -0.08 -0.11 -0.20 22 8 -0.02 0.01 -0.07 -0.11 0.05 0.02 0.03 -0.02 -0.13 23 1 -0.10 0.10 0.13 -0.11 0.21 0.08 -0.11 0.07 0.15 24 1 0.02 0.00 0.17 -0.04 0.05 0.13 0.07 -0.04 0.20 25 1 0.03 0.05 0.04 0.05 0.15 -0.13 0.01 0.00 0.11 26 6 -0.01 -0.01 -0.01 -0.05 -0.04 -0.01 0.01 0.01 0.01 27 6 0.00 -0.01 -0.01 -0.05 -0.02 -0.01 0.01 0.01 0.01 28 6 0.02 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 29 6 0.03 0.01 0.01 0.04 0.02 0.01 0.01 0.00 0.00 30 6 0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 31 6 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 0.00 0.00 0.00 32 1 -0.01 -0.02 -0.02 -0.02 -0.05 -0.02 0.00 0.00 0.00 33 1 0.01 0.00 0.00 0.06 0.00 0.01 -0.01 0.00 -0.01 34 1 0.05 0.02 0.02 0.08 0.04 0.03 0.00 0.00 0.00 35 1 0.03 0.01 0.01 -0.01 0.02 0.00 0.02 0.01 0.01 36 1 -0.01 -0.01 -0.01 -0.08 -0.02 -0.02 0.02 0.01 0.01 37 1 0.04 0.01 0.01 -0.08 -0.06 -0.03 0.09 0.05 0.04 10 11 12 A A A Frequencies -- 211.5407 227.8403 235.0999 Red. masses -- 4.1952 2.8465 2.0068 Frc consts -- 0.1106 0.0871 0.0654 IR Inten -- 0.4920 0.2040 4.7306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.00 0.01 0.01 -0.06 0.00 0.00 0.00 2 6 0.06 -0.08 -0.02 -0.08 0.03 0.21 0.01 -0.01 -0.01 3 1 0.18 -0.21 -0.21 -0.03 -0.06 0.13 0.03 -0.02 -0.03 4 1 0.21 -0.06 0.20 -0.11 -0.13 0.46 0.03 0.00 0.02 5 1 -0.12 0.00 -0.05 -0.18 0.30 0.27 -0.01 0.00 -0.01 6 6 -0.02 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 7 6 -0.05 -0.05 -0.03 -0.09 0.00 -0.02 0.02 0.00 -0.01 8 1 -0.06 -0.01 0.01 -0.11 0.10 0.07 0.03 -0.05 -0.04 9 1 -0.12 -0.09 -0.04 -0.21 -0.05 -0.06 0.07 0.01 0.01 10 1 0.00 -0.08 -0.09 0.00 -0.05 -0.06 -0.01 0.02 -0.01 11 6 0.09 -0.06 0.00 0.02 0.00 0.06 0.00 0.00 -0.02 12 6 0.12 -0.04 0.01 0.03 -0.02 0.02 -0.02 0.01 0.06 13 7 0.08 0.00 0.02 0.01 -0.01 0.02 -0.04 0.02 0.24 14 6 0.10 0.11 0.00 0.02 0.04 0.00 0.01 -0.02 -0.09 15 1 0.19 0.13 0.01 0.07 0.04 -0.03 0.06 -0.06 -0.41 16 1 0.05 0.15 -0.01 0.00 0.08 0.00 -0.21 0.22 -0.14 17 1 0.07 0.15 -0.01 0.01 0.03 0.01 0.21 -0.24 -0.01 18 6 0.03 -0.02 0.01 -0.02 -0.02 -0.02 0.01 -0.01 -0.07 19 1 0.03 -0.05 0.01 -0.01 -0.05 -0.06 0.07 -0.06 -0.48 20 1 0.01 0.00 0.00 -0.07 0.00 -0.02 -0.32 0.11 -0.08 21 1 0.01 -0.01 0.00 0.01 -0.03 -0.01 0.33 -0.13 0.05 22 8 0.18 -0.01 0.01 0.05 -0.02 -0.01 -0.01 0.00 -0.03 23 1 0.12 -0.06 -0.01 0.00 0.07 0.09 0.06 -0.07 -0.05 24 1 0.11 -0.03 -0.02 0.05 -0.04 0.12 -0.04 0.05 -0.09 25 1 -0.07 -0.03 -0.04 0.00 0.00 0.01 0.00 0.01 -0.02 26 6 -0.18 -0.05 -0.03 0.03 0.06 -0.14 0.00 0.00 0.00 27 6 -0.21 0.00 -0.03 0.07 -0.03 -0.13 0.00 0.00 0.00 28 6 -0.07 0.09 0.03 0.06 -0.10 -0.02 0.00 0.00 0.00 29 6 0.06 0.13 0.09 0.00 -0.06 0.06 0.00 0.00 0.00 30 6 -0.04 0.03 0.01 -0.05 0.03 0.04 0.00 0.00 0.00 31 6 -0.18 -0.06 -0.05 -0.02 0.09 -0.07 0.00 0.00 0.00 32 1 -0.22 -0.10 -0.08 -0.06 0.18 -0.09 0.01 0.00 0.01 33 1 0.03 0.03 0.01 -0.11 0.07 0.11 0.01 0.00 0.00 34 1 0.22 0.22 0.17 0.00 -0.10 0.14 0.00 0.00 -0.01 35 1 -0.04 0.14 0.06 0.10 -0.19 -0.01 -0.01 0.01 0.00 36 1 -0.29 -0.01 -0.04 0.11 -0.06 -0.19 0.00 0.00 0.01 37 1 -0.08 0.02 0.00 0.01 -0.14 -0.10 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 238.0935 247.7034 270.0267 Red. masses -- 1.1310 2.8167 1.2347 Frc consts -- 0.0378 0.1018 0.0530 IR Inten -- 0.0487 1.0551 1.2540 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.04 0.06 -0.01 -0.01 0.00 0.00 2 6 0.05 -0.01 0.00 0.22 -0.03 0.04 0.00 0.00 0.02 3 1 0.35 -0.17 -0.43 0.10 -0.18 0.19 -0.07 0.02 0.13 4 1 0.25 -0.12 0.50 0.29 0.10 -0.09 -0.04 0.03 -0.08 5 1 -0.41 0.23 -0.07 0.45 -0.13 0.09 0.11 -0.05 0.04 6 6 0.01 0.01 -0.01 0.03 0.05 -0.02 0.00 0.01 0.02 7 6 0.02 0.00 -0.01 0.11 0.04 -0.02 0.08 -0.02 0.02 8 1 0.02 -0.16 -0.06 0.14 0.26 -0.02 0.09 -0.50 -0.21 9 1 0.16 0.06 0.03 -0.05 -0.07 -0.03 0.57 0.20 0.16 10 1 -0.12 0.08 -0.01 0.33 -0.08 -0.01 -0.36 0.25 0.11 11 6 0.00 0.00 -0.03 0.01 0.01 0.01 -0.01 0.01 0.05 12 6 -0.02 0.00 -0.01 -0.02 -0.07 0.01 0.00 0.00 0.01 13 7 -0.02 -0.01 -0.02 -0.05 -0.07 0.00 0.00 0.00 -0.01 14 6 -0.02 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.01 15 1 -0.03 -0.01 0.02 -0.01 0.01 0.02 0.00 0.00 0.01 16 1 -0.01 -0.03 0.00 -0.06 0.00 -0.01 0.01 -0.01 0.01 17 1 -0.02 0.00 -0.01 -0.07 0.03 -0.02 -0.02 0.00 0.01 18 6 -0.02 -0.01 0.01 -0.16 -0.11 0.00 -0.01 0.00 -0.01 19 1 -0.03 -0.01 0.04 -0.17 -0.19 0.03 -0.01 -0.01 0.00 20 1 0.00 -0.02 0.01 -0.19 -0.09 -0.02 0.00 -0.01 0.00 21 1 -0.05 0.00 0.00 -0.22 -0.08 -0.02 -0.01 0.00 -0.01 22 8 -0.03 -0.01 0.01 -0.05 -0.09 0.02 0.00 0.00 0.00 23 1 0.01 -0.03 -0.05 0.02 0.06 0.03 -0.03 0.06 0.07 24 1 -0.01 0.02 -0.06 0.04 -0.01 0.05 0.01 -0.02 0.09 25 1 0.00 0.01 -0.02 0.02 0.06 -0.05 -0.01 0.02 -0.01 26 6 0.01 0.01 0.01 0.00 0.05 -0.03 -0.02 0.01 -0.04 27 6 0.02 0.02 0.02 0.00 0.04 -0.03 -0.02 -0.02 -0.05 28 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.01 -0.02 -0.02 29 6 -0.03 0.00 -0.01 -0.02 0.04 0.03 0.02 0.01 0.02 30 6 0.00 0.01 0.01 -0.04 0.05 0.01 0.00 0.02 0.01 31 6 0.02 0.02 0.02 -0.04 0.06 -0.01 -0.03 0.01 -0.04 32 1 0.04 0.03 0.03 -0.05 0.09 -0.02 -0.05 0.02 -0.05 33 1 0.01 0.01 0.01 -0.06 0.06 0.02 0.01 0.04 0.03 34 1 -0.05 -0.02 -0.03 -0.02 0.03 0.05 0.06 0.02 0.06 35 1 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.03 -0.02 36 1 0.03 0.03 0.04 0.01 0.03 -0.05 0.00 -0.02 -0.06 37 1 0.02 0.01 0.01 0.03 0.06 -0.01 0.02 -0.02 0.00 16 17 18 A A A Frequencies -- 295.2994 326.7578 383.6114 Red. masses -- 2.3140 2.7825 3.0428 Frc consts -- 0.1189 0.1750 0.2638 IR Inten -- 0.2752 2.1486 0.9217 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.04 -0.03 0.01 -0.03 0.11 0.11 0.07 2 6 -0.11 0.08 -0.06 -0.11 0.06 -0.01 0.06 0.19 0.08 3 1 0.01 0.21 -0.22 -0.06 0.13 -0.08 0.03 0.27 0.13 4 1 -0.14 -0.01 0.06 -0.17 -0.04 0.07 -0.03 0.13 0.06 5 1 -0.33 0.14 -0.11 -0.23 0.15 -0.02 0.06 0.22 0.09 6 6 0.02 -0.02 0.08 0.01 0.09 -0.10 0.07 0.06 0.04 7 6 0.21 0.01 0.11 0.05 0.15 -0.10 -0.10 -0.08 -0.02 8 1 0.29 0.32 0.04 0.06 0.18 -0.11 -0.18 -0.26 0.09 9 1 0.02 -0.12 0.12 0.07 0.19 -0.14 -0.11 -0.12 0.03 10 1 0.50 -0.15 0.16 0.06 0.16 -0.02 -0.22 -0.04 -0.24 11 6 -0.01 -0.01 -0.02 0.01 0.11 0.09 0.05 0.04 -0.09 12 6 -0.02 0.01 0.00 0.03 -0.03 0.02 0.00 0.02 -0.02 13 7 -0.02 0.00 0.00 0.04 -0.05 0.02 0.00 0.00 -0.01 14 6 -0.02 -0.03 0.00 0.05 0.07 0.01 0.00 -0.01 0.00 15 1 -0.05 -0.04 -0.01 0.15 0.09 0.02 -0.03 -0.02 0.00 16 1 -0.01 -0.04 0.00 0.01 0.10 -0.01 0.01 -0.03 0.00 17 1 -0.01 -0.05 0.00 0.01 0.11 -0.01 0.01 -0.02 0.00 18 6 -0.01 0.00 0.00 -0.07 -0.09 -0.01 -0.06 -0.02 0.00 19 1 -0.01 0.01 0.02 -0.07 -0.18 -0.02 -0.07 -0.07 0.02 20 1 0.00 0.00 0.00 -0.14 -0.05 -0.02 -0.08 0.00 -0.01 21 1 -0.02 0.00 0.00 -0.10 -0.07 -0.01 -0.11 0.00 -0.02 22 8 -0.02 0.01 0.01 -0.03 -0.06 0.01 -0.08 -0.01 -0.02 23 1 0.00 -0.10 -0.05 -0.04 0.38 0.22 0.11 -0.17 -0.18 24 1 -0.02 0.03 -0.08 0.09 -0.06 0.34 -0.01 0.16 -0.27 25 1 0.01 -0.02 0.06 0.05 0.13 -0.12 0.05 0.05 0.02 26 6 -0.02 0.00 -0.05 -0.02 -0.06 0.06 0.04 0.00 0.08 27 6 -0.05 -0.04 -0.07 -0.02 -0.05 0.06 -0.07 -0.07 0.00 28 6 -0.01 -0.03 -0.02 -0.01 -0.01 0.01 -0.03 -0.04 -0.02 29 6 0.06 0.01 0.04 0.04 -0.03 -0.04 0.12 0.00 0.03 30 6 -0.01 0.00 0.00 0.06 -0.07 -0.03 0.01 -0.07 -0.05 31 6 -0.06 -0.01 -0.06 0.02 -0.09 0.02 -0.03 -0.09 -0.03 32 1 -0.09 0.00 -0.08 0.04 -0.16 0.02 -0.07 -0.17 -0.07 33 1 -0.01 0.02 0.03 0.08 -0.08 -0.05 -0.02 -0.09 -0.09 34 1 0.13 0.04 0.11 0.05 -0.01 -0.07 0.23 0.06 0.08 35 1 0.00 -0.05 -0.02 -0.03 0.04 0.00 -0.09 -0.01 -0.06 36 1 -0.05 -0.05 -0.10 -0.05 -0.03 0.09 -0.14 -0.09 -0.03 37 1 0.12 0.00 0.06 -0.11 0.05 -0.04 0.09 0.15 0.07 19 20 21 A A A Frequencies -- 391.8780 422.1535 442.5874 Red. masses -- 3.0446 3.0071 2.7202 Frc consts -- 0.2755 0.3157 0.3139 IR Inten -- 12.4107 0.0235 3.3370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.04 -0.04 0.01 2 6 -0.01 -0.03 -0.02 0.01 0.00 0.00 -0.05 -0.07 -0.03 3 1 -0.01 -0.03 -0.01 0.00 -0.01 0.01 -0.05 -0.03 -0.02 4 1 0.01 0.01 -0.05 0.01 0.00 -0.01 -0.05 -0.04 -0.08 5 1 0.01 -0.08 -0.03 0.02 0.00 0.00 -0.05 -0.13 -0.05 6 6 -0.04 0.03 0.06 0.00 0.00 0.00 -0.02 0.06 0.06 7 6 0.01 -0.06 0.05 -0.02 0.00 0.00 -0.02 -0.05 0.04 8 1 0.03 -0.08 -0.01 -0.02 0.05 0.02 -0.01 -0.10 0.02 9 1 0.01 -0.14 0.15 -0.06 -0.02 -0.01 -0.02 -0.13 0.14 10 1 0.05 -0.09 -0.03 0.02 -0.02 -0.01 -0.01 -0.07 -0.08 11 6 -0.03 0.04 -0.06 0.00 0.00 0.00 0.00 0.08 -0.05 12 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.05 0.10 0.01 13 7 0.05 -0.06 0.01 0.00 0.00 0.00 0.14 0.03 0.01 14 6 0.09 0.25 -0.01 0.00 0.00 0.00 0.17 -0.07 0.03 15 1 0.39 0.32 0.06 0.00 0.00 0.00 0.03 -0.11 0.02 16 1 -0.03 0.36 -0.04 0.00 0.00 0.00 0.22 -0.14 0.05 17 1 -0.05 0.40 -0.06 0.00 0.00 0.00 0.22 -0.14 0.06 18 6 0.11 -0.04 0.03 0.00 0.00 0.00 -0.16 -0.08 -0.01 19 1 0.11 0.05 0.03 0.00 0.00 0.00 -0.18 -0.41 0.04 20 1 0.17 -0.07 0.03 0.00 0.00 0.00 -0.34 0.04 -0.05 21 1 0.15 -0.07 0.03 0.00 0.00 0.00 -0.36 0.04 -0.07 22 8 -0.19 -0.10 -0.02 0.01 0.00 0.00 -0.03 0.07 -0.02 23 1 0.02 -0.13 -0.13 0.00 0.00 0.00 0.04 -0.10 -0.13 24 1 -0.05 0.15 -0.19 0.00 0.00 0.00 -0.07 0.17 -0.19 25 1 -0.04 0.04 0.06 0.00 0.00 0.01 0.00 0.07 0.06 26 6 -0.01 0.01 -0.03 0.01 0.00 0.00 -0.04 -0.01 -0.05 27 6 0.03 0.01 -0.01 0.17 0.08 0.12 0.03 0.02 0.00 28 6 0.02 -0.01 0.00 -0.16 -0.08 -0.11 0.03 0.01 0.01 29 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.04 -0.02 -0.02 30 6 0.01 0.01 0.01 0.16 0.07 0.11 0.02 0.02 0.02 31 6 0.02 0.02 -0.01 -0.16 -0.08 -0.12 0.02 0.02 0.00 32 1 0.03 0.04 0.00 -0.35 -0.17 -0.24 0.05 0.06 0.02 33 1 0.01 0.03 0.03 0.33 0.16 0.24 0.04 0.04 0.05 34 1 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.08 -0.04 -0.04 35 1 0.03 -0.01 0.01 -0.33 -0.16 -0.24 0.07 0.01 0.04 36 1 0.06 0.01 -0.01 0.35 0.16 0.25 0.07 0.03 0.02 37 1 0.01 -0.03 0.03 0.00 0.01 0.00 -0.02 -0.08 0.01 22 23 24 A A A Frequencies -- 468.0828 548.8460 554.4557 Red. masses -- 3.7705 3.0474 3.1652 Frc consts -- 0.4867 0.5408 0.5733 IR Inten -- 1.4218 5.3350 8.9552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.12 0.00 0.13 -0.10 -0.02 0.06 0.07 -0.10 2 6 0.02 0.07 0.02 -0.05 -0.04 -0.01 0.07 0.15 0.03 3 1 0.00 -0.06 0.03 -0.07 0.22 0.04 -0.01 0.07 0.13 4 1 0.12 0.15 0.02 -0.28 -0.20 -0.09 -0.02 0.02 0.12 5 1 0.08 0.03 0.03 -0.12 0.02 -0.01 0.16 0.37 0.14 6 6 -0.17 0.19 0.07 0.14 0.12 0.05 0.02 -0.13 -0.03 7 6 0.01 -0.04 0.03 -0.01 -0.01 0.00 0.01 0.00 0.02 8 1 0.10 -0.04 -0.19 -0.09 -0.17 0.14 0.03 0.10 0.02 9 1 0.04 -0.23 0.30 -0.06 -0.09 0.05 0.02 0.10 -0.10 10 1 0.14 -0.13 -0.11 -0.10 0.01 -0.27 0.04 0.01 0.20 11 6 0.02 0.05 -0.02 0.10 0.12 -0.01 -0.01 -0.12 0.04 12 6 0.01 -0.07 0.02 0.02 -0.04 0.00 -0.02 0.04 0.05 13 7 -0.07 -0.03 -0.02 -0.07 -0.02 -0.01 0.04 0.03 -0.01 14 6 -0.09 -0.02 -0.01 -0.11 -0.01 -0.02 0.05 0.01 0.01 15 1 -0.08 -0.02 -0.01 -0.11 0.00 -0.02 0.01 0.00 0.01 16 1 -0.09 -0.01 -0.01 -0.11 0.00 -0.02 0.08 -0.02 0.02 17 1 -0.10 -0.02 -0.01 -0.11 0.00 -0.02 0.06 -0.01 0.02 18 6 0.02 0.01 0.01 0.00 0.01 0.00 0.00 0.04 -0.01 19 1 0.02 0.13 0.01 0.01 0.14 -0.01 -0.01 -0.03 0.00 20 1 0.09 -0.04 0.02 0.07 -0.03 0.01 -0.04 0.06 -0.01 21 1 0.06 -0.03 0.02 0.06 -0.03 0.02 -0.03 0.06 -0.02 22 8 0.16 -0.01 0.02 0.02 -0.06 0.01 -0.08 0.00 -0.03 23 1 0.15 -0.11 -0.10 0.17 0.02 -0.06 0.00 -0.12 0.04 24 1 0.12 0.24 -0.17 0.17 0.21 -0.08 -0.15 -0.17 0.01 25 1 -0.23 0.18 0.02 0.26 0.16 0.10 -0.04 -0.17 -0.03 26 6 -0.15 -0.01 -0.04 -0.03 -0.11 -0.09 -0.15 -0.10 -0.09 27 6 0.02 -0.06 0.05 -0.01 0.04 -0.04 -0.05 -0.03 0.01 28 6 0.07 -0.05 0.04 0.03 0.08 0.01 0.07 0.05 0.05 29 6 0.01 -0.13 -0.10 -0.13 0.06 0.00 -0.11 -0.03 -0.09 30 6 0.10 -0.01 -0.03 0.01 0.00 0.09 0.08 0.02 0.06 31 6 0.06 -0.01 -0.03 -0.03 -0.04 0.04 -0.04 -0.05 0.02 32 1 0.17 -0.05 0.04 0.02 0.09 0.09 0.12 0.01 0.13 33 1 0.15 0.05 0.06 0.17 0.03 0.11 0.31 0.10 0.17 34 1 -0.05 -0.16 -0.15 -0.13 0.06 -0.02 -0.12 -0.03 -0.11 35 1 0.13 0.06 0.10 0.16 0.06 0.10 0.25 0.17 0.19 36 1 0.15 -0.05 0.06 0.02 0.12 0.09 0.08 0.07 0.17 37 1 -0.09 0.12 0.02 0.14 -0.14 -0.03 0.11 0.13 -0.07 25 26 27 A A A Frequencies -- 577.8417 616.1312 633.2842 Red. masses -- 3.0482 4.4890 5.5638 Frc consts -- 0.5997 1.0040 1.3147 IR Inten -- 2.8148 6.4006 0.4438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 -0.08 0.01 0.12 0.01 0.00 0.11 2 6 -0.02 -0.03 -0.01 -0.04 -0.07 0.00 0.03 0.03 0.01 3 1 -0.02 -0.04 0.00 0.03 -0.04 -0.10 0.07 0.11 -0.05 4 1 -0.02 -0.04 0.01 0.07 0.07 -0.08 0.05 0.10 -0.07 5 1 -0.01 0.01 0.01 -0.11 -0.27 -0.10 -0.04 -0.10 -0.06 6 6 -0.01 0.01 -0.02 0.05 0.00 -0.01 0.04 -0.03 -0.02 7 6 0.02 0.03 -0.05 0.01 0.02 -0.04 0.00 0.01 -0.05 8 1 0.03 0.06 -0.08 -0.04 0.02 0.08 -0.04 0.01 0.06 9 1 0.03 0.04 -0.05 -0.05 0.04 -0.12 -0.04 0.07 -0.15 10 1 0.04 0.02 0.01 -0.03 0.03 -0.06 -0.06 0.05 -0.04 11 6 -0.01 0.00 0.10 0.21 -0.07 0.05 -0.06 0.00 -0.01 12 6 -0.05 0.02 0.35 0.10 -0.06 0.05 -0.04 0.03 0.02 13 7 0.01 -0.02 -0.11 0.01 0.13 -0.01 0.00 -0.04 -0.01 14 6 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 15 1 -0.01 0.01 0.03 -0.22 -0.08 -0.02 0.07 0.03 0.01 16 1 0.06 -0.01 0.05 0.11 -0.15 0.02 -0.04 0.05 0.00 17 1 -0.10 0.03 0.02 0.13 -0.13 0.04 -0.06 0.05 -0.01 18 6 0.01 -0.01 -0.02 -0.07 0.26 -0.04 0.03 -0.09 0.01 19 1 0.01 0.01 0.00 -0.08 0.23 -0.04 0.03 -0.08 0.01 20 1 0.04 -0.02 -0.01 -0.08 0.25 -0.04 0.03 -0.09 0.01 21 1 -0.01 0.00 -0.02 -0.07 0.24 -0.05 0.03 -0.08 0.01 22 8 0.03 -0.01 -0.13 -0.16 -0.20 -0.02 0.04 0.07 -0.01 23 1 0.50 -0.38 -0.12 0.27 0.00 0.07 -0.05 -0.01 -0.01 24 1 -0.37 0.23 -0.38 0.25 -0.06 0.07 -0.13 -0.03 -0.01 25 1 0.05 0.06 -0.03 -0.08 -0.04 -0.08 0.02 -0.01 -0.07 26 6 0.04 0.00 0.02 -0.05 0.08 0.00 -0.01 0.09 -0.10 27 6 0.01 0.01 0.01 -0.02 0.01 0.01 -0.09 0.24 -0.08 28 6 -0.02 0.00 -0.02 -0.01 -0.04 0.06 -0.16 0.04 0.26 29 6 0.02 0.03 0.02 0.03 -0.08 -0.02 -0.05 -0.12 0.06 30 6 -0.02 -0.01 -0.01 0.03 0.01 -0.03 0.10 -0.24 0.09 31 6 0.00 0.00 0.02 0.02 0.05 -0.09 0.15 -0.03 -0.25 32 1 -0.03 -0.01 0.00 0.05 0.01 -0.08 0.16 0.10 -0.23 33 1 -0.06 -0.04 -0.05 -0.03 0.07 0.07 0.04 -0.14 0.27 34 1 0.02 0.03 0.03 0.04 -0.07 -0.04 0.07 0.09 -0.20 35 1 -0.07 -0.03 -0.06 -0.01 0.01 0.07 -0.05 -0.04 0.32 36 1 -0.04 0.00 -0.01 0.07 -0.03 -0.07 0.08 0.18 -0.18 37 1 -0.03 0.00 -0.04 -0.12 -0.03 0.10 0.02 -0.05 0.09 28 29 30 A A A Frequencies -- 649.9507 719.9108 742.6080 Red. masses -- 3.3141 1.7339 3.2892 Frc consts -- 0.8248 0.5294 1.0687 IR Inten -- 1.4250 28.7883 3.6950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.23 -0.01 0.00 0.00 -0.02 0.00 0.20 2 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.03 0.06 0.04 3 1 0.10 0.17 -0.11 0.01 -0.02 -0.01 0.15 0.22 -0.10 4 1 0.05 0.11 -0.12 0.02 0.02 0.01 0.13 0.23 -0.10 5 1 -0.16 -0.31 -0.14 0.00 -0.02 0.00 -0.10 -0.23 -0.11 6 6 0.13 -0.05 -0.02 -0.02 0.01 0.00 -0.13 0.03 0.00 7 6 0.00 0.02 -0.08 0.00 0.00 0.00 -0.01 0.04 -0.11 8 1 -0.12 -0.01 0.22 0.02 0.00 -0.04 0.04 0.08 -0.22 9 1 -0.11 0.12 -0.30 0.02 -0.01 0.03 0.02 0.01 -0.04 10 1 -0.13 0.09 -0.13 0.01 0.00 0.01 0.04 0.01 -0.07 11 6 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.09 -0.04 0.00 12 6 -0.04 0.04 0.04 0.00 -0.01 0.00 -0.01 -0.05 0.01 13 7 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 14 6 -0.04 0.01 -0.01 0.01 0.00 0.00 0.07 0.00 0.01 15 1 0.05 0.03 0.01 0.00 0.00 0.00 0.04 -0.01 0.01 16 1 -0.07 0.06 -0.01 0.01 0.00 0.00 0.08 -0.02 0.01 17 1 -0.09 0.06 -0.02 0.01 0.00 0.00 0.08 -0.02 0.02 18 6 0.03 -0.11 0.01 0.00 0.01 0.00 -0.02 0.07 -0.01 19 1 0.04 -0.08 0.01 0.00 0.01 0.00 -0.02 0.05 -0.01 20 1 0.05 -0.11 0.02 0.00 0.01 0.00 -0.03 0.08 -0.01 21 1 0.05 -0.11 0.02 -0.01 0.01 0.00 -0.03 0.08 -0.02 22 8 0.03 0.08 -0.02 0.00 -0.01 0.00 0.03 -0.04 0.01 23 1 -0.03 0.01 0.00 0.00 0.00 0.00 -0.09 -0.03 0.00 24 1 -0.14 -0.05 0.00 0.00 0.01 -0.01 -0.07 -0.02 0.00 25 1 0.09 -0.01 -0.12 -0.02 0.01 0.01 -0.20 0.02 -0.07 26 6 -0.08 0.05 0.03 0.09 0.03 0.05 0.09 -0.06 -0.01 27 6 -0.03 -0.11 0.01 -0.05 -0.02 -0.06 0.05 0.02 -0.14 28 6 0.10 -0.04 0.00 0.11 0.05 0.06 0.08 0.02 -0.14 29 6 0.00 -0.08 -0.09 -0.06 -0.01 -0.03 -0.11 0.08 0.02 30 6 0.03 0.17 -0.04 0.10 0.03 0.09 -0.02 -0.09 0.08 31 6 -0.09 0.07 -0.04 -0.05 -0.04 -0.03 -0.03 -0.10 0.05 32 1 0.02 0.02 0.02 -0.40 -0.19 -0.26 0.06 0.07 0.13 33 1 0.11 0.27 0.11 -0.16 -0.11 -0.13 0.30 -0.06 0.11 34 1 -0.01 -0.15 0.05 -0.44 -0.19 -0.30 0.10 0.17 0.21 35 1 0.19 0.12 0.08 -0.15 -0.10 -0.13 0.35 -0.07 0.02 36 1 0.08 -0.10 0.01 -0.37 -0.16 -0.27 0.12 0.11 0.00 37 1 -0.04 -0.06 0.20 -0.01 0.01 0.00 -0.02 -0.08 0.17 31 32 33 A A A Frequencies -- 786.7456 806.7474 856.4185 Red. masses -- 2.1788 3.8531 2.5892 Frc consts -- 0.7946 1.4775 1.1189 IR Inten -- 18.1109 2.7392 2.2701 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.08 -0.15 0.09 -0.01 -0.12 0.05 -0.02 2 6 -0.02 -0.05 -0.02 -0.05 -0.01 0.00 -0.03 0.05 -0.01 3 1 -0.06 -0.15 0.02 -0.04 -0.28 -0.05 -0.04 -0.27 -0.03 4 1 -0.03 -0.10 0.05 0.19 0.19 0.03 0.21 0.22 0.06 5 1 0.05 0.06 0.04 0.04 -0.12 -0.01 0.10 -0.02 0.01 6 6 -0.02 0.01 -0.01 0.01 -0.02 -0.02 0.13 -0.05 -0.07 7 6 -0.01 -0.01 0.03 0.00 -0.03 0.06 0.04 -0.08 0.15 8 1 0.03 0.00 -0.06 0.00 0.00 0.08 -0.13 -0.09 0.55 9 1 0.03 -0.04 0.11 -0.01 -0.01 0.03 -0.11 0.09 -0.17 10 1 0.03 -0.03 0.05 0.00 -0.02 0.11 -0.16 0.04 0.18 11 6 -0.02 0.03 -0.01 0.27 -0.04 0.03 -0.09 0.15 -0.09 12 6 0.00 -0.02 0.00 0.04 0.13 0.01 -0.01 -0.05 0.06 13 7 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.01 14 6 0.01 0.00 0.00 -0.14 0.02 -0.02 0.03 -0.01 0.01 15 1 0.01 0.00 0.00 -0.15 0.02 -0.02 0.04 -0.01 0.01 16 1 0.01 -0.01 0.00 -0.14 0.02 -0.02 0.03 -0.01 0.01 17 1 0.02 -0.01 0.00 -0.15 0.03 -0.03 0.03 -0.01 0.01 18 6 -0.01 0.02 0.00 0.05 -0.16 0.03 -0.02 0.06 -0.01 19 1 -0.01 0.03 0.00 0.05 -0.17 0.03 -0.02 0.10 -0.02 20 1 -0.01 0.02 0.00 0.04 -0.15 0.02 -0.01 0.04 -0.01 21 1 -0.01 0.02 0.00 0.04 -0.14 0.03 0.00 0.04 -0.01 22 8 0.01 -0.02 0.00 -0.10 0.12 -0.03 0.06 -0.07 0.00 23 1 0.00 0.02 -0.02 0.27 0.08 0.08 -0.06 0.25 -0.05 24 1 0.00 0.05 -0.02 0.27 -0.08 0.08 -0.15 0.02 0.02 25 1 0.07 0.02 0.07 -0.17 -0.12 -0.07 0.15 0.06 -0.21 26 6 0.17 0.09 0.13 0.05 0.01 0.02 -0.02 0.00 0.00 27 6 -0.09 -0.04 -0.02 0.03 0.02 -0.08 0.03 0.02 -0.03 28 6 -0.02 0.00 0.04 0.05 0.01 -0.09 0.03 0.00 -0.04 29 6 -0.08 -0.07 -0.08 -0.06 0.04 0.00 -0.01 0.02 0.01 30 6 0.01 0.02 -0.02 0.00 -0.10 0.05 0.00 -0.05 0.02 31 6 -0.06 -0.01 -0.06 -0.01 -0.07 0.03 0.00 -0.03 0.02 32 1 0.02 0.00 -0.01 -0.02 -0.03 0.04 0.02 -0.01 0.03 33 1 0.36 0.22 0.28 0.19 -0.09 0.05 0.07 -0.06 0.01 34 1 0.42 0.18 0.27 0.09 0.11 0.11 0.00 0.02 0.02 35 1 0.33 0.22 0.31 0.20 -0.06 -0.01 0.04 -0.06 -0.05 36 1 0.00 -0.01 0.03 0.01 0.03 -0.07 -0.01 0.00 -0.05 37 1 -0.01 0.05 -0.08 -0.21 0.10 -0.02 -0.19 0.08 -0.02 34 35 36 A A A Frequencies -- 862.5872 914.1842 926.3721 Red. masses -- 1.2458 1.9348 1.4161 Frc consts -- 0.5462 0.9527 0.7160 IR Inten -- 0.0761 2.3301 4.1723 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 -0.05 0.02 0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 -0.02 -0.01 3 1 0.00 0.00 0.00 0.10 0.25 -0.02 -0.03 -0.09 0.00 4 1 0.00 -0.01 0.00 -0.06 -0.03 -0.07 0.02 -0.01 0.02 5 1 0.00 -0.01 0.00 -0.09 -0.05 -0.04 0.02 0.00 0.01 6 6 0.00 0.00 0.00 -0.07 0.00 -0.08 -0.01 -0.01 -0.01 7 6 0.00 0.00 0.00 -0.04 0.00 0.09 -0.01 -0.01 0.00 8 1 0.01 -0.01 -0.02 0.03 -0.06 -0.10 0.01 0.05 -0.03 9 1 0.00 0.00 0.01 0.01 -0.16 0.32 0.02 0.03 -0.03 10 1 0.00 0.00 0.00 0.07 -0.08 -0.02 0.01 -0.01 0.09 11 6 0.00 0.00 0.00 0.04 0.02 -0.16 0.00 0.02 0.02 12 6 0.00 0.00 0.00 -0.02 0.01 0.15 0.01 0.00 -0.02 13 7 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 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 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 23 1 0.01 -0.01 0.00 0.02 0.59 0.08 0.03 -0.07 -0.02 24 1 0.00 0.00 0.00 0.06 -0.34 0.26 0.00 0.08 -0.05 25 1 0.00 0.00 0.01 -0.17 -0.20 0.09 0.03 0.03 -0.02 26 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 0.03 0.04 27 6 0.05 0.02 0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 28 6 0.06 0.03 0.04 -0.01 0.00 0.02 0.00 0.00 -0.01 29 6 0.00 0.00 0.00 0.02 0.00 0.01 0.08 0.04 0.05 30 6 -0.05 -0.02 -0.04 0.00 0.03 -0.01 0.01 0.00 0.01 31 6 -0.06 -0.03 -0.04 -0.01 0.00 -0.02 -0.08 -0.04 -0.05 32 1 0.39 0.19 0.27 0.08 0.05 0.05 0.42 0.20 0.30 33 1 0.37 0.18 0.26 -0.03 0.03 0.00 -0.04 -0.03 -0.03 34 1 -0.02 -0.01 -0.02 -0.09 -0.05 -0.06 -0.45 -0.22 -0.33 35 1 -0.38 -0.18 -0.27 -0.03 0.01 0.01 0.06 0.02 0.03 36 1 -0.37 -0.17 -0.26 0.07 0.03 0.06 0.39 0.18 0.27 37 1 0.00 -0.01 -0.01 -0.02 -0.11 -0.02 -0.01 0.05 0.00 37 38 39 A A A Frequencies -- 943.1781 968.6547 987.7540 Red. masses -- 1.9006 1.3444 2.4372 Frc consts -- 0.9961 0.7432 1.4010 IR Inten -- 2.2438 0.0410 7.6649 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.05 0.04 0.03 0.00 0.00 0.00 0.02 -0.01 0.02 3 1 0.12 0.27 -0.03 0.01 0.01 -0.01 0.07 0.17 -0.03 4 1 -0.03 0.02 -0.06 0.01 0.01 0.00 -0.05 -0.02 -0.06 5 1 -0.08 -0.04 -0.05 0.00 -0.02 -0.01 -0.10 -0.09 -0.05 6 6 -0.09 -0.07 -0.06 0.00 0.00 0.00 -0.01 0.02 -0.06 7 6 -0.05 -0.09 0.02 0.00 0.00 0.00 -0.02 -0.05 0.04 8 1 0.06 0.23 -0.14 0.00 -0.01 0.00 0.02 0.10 -0.01 9 1 0.11 0.19 -0.20 0.00 0.00 0.00 0.04 0.08 -0.07 10 1 0.02 -0.06 0.63 -0.01 0.01 -0.01 0.00 -0.03 0.31 11 6 0.01 0.13 0.03 0.00 0.00 0.00 0.12 -0.01 0.04 12 6 0.09 0.01 -0.04 0.00 0.00 0.00 -0.14 -0.01 -0.04 13 7 0.04 0.03 0.01 0.00 0.00 0.00 -0.11 -0.10 0.00 14 6 -0.08 0.02 -0.01 0.00 0.00 0.00 0.17 -0.07 0.03 15 1 -0.19 -0.01 -0.03 0.01 0.00 0.00 0.52 0.01 0.08 16 1 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.13 0.01 17 1 -0.02 -0.04 0.01 0.00 0.00 0.00 -0.03 0.11 -0.03 18 6 0.01 -0.03 0.01 0.00 0.00 0.00 -0.08 0.06 -0.02 19 1 0.01 -0.07 0.01 0.00 0.00 0.00 -0.07 0.38 -0.06 20 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.08 -0.03 0.00 21 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.07 -0.02 0.03 22 8 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.10 -0.06 -0.06 0.01 0.00 0.00 0.27 -0.01 0.02 24 1 0.01 0.27 -0.13 0.00 -0.01 0.01 0.28 0.12 -0.01 25 1 0.00 0.10 -0.21 0.00 0.00 0.00 0.00 0.08 -0.14 26 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.01 0.07 0.03 0.05 0.00 0.00 0.00 28 6 -0.01 0.00 0.02 -0.06 -0.03 -0.04 0.00 0.00 0.01 29 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 30 6 0.00 0.03 -0.01 0.07 0.04 0.05 0.00 0.01 0.00 31 6 0.01 0.01 0.00 -0.07 -0.03 -0.04 0.00 0.00 0.00 32 1 -0.04 -0.01 -0.04 0.36 0.17 0.25 0.00 0.00 0.00 33 1 -0.03 0.04 0.00 -0.41 -0.20 -0.29 -0.02 0.00 -0.01 34 1 0.05 0.02 0.05 0.09 0.04 0.06 0.03 0.02 0.02 35 1 -0.03 0.01 0.01 0.32 0.16 0.24 -0.04 -0.02 -0.02 36 1 -0.05 -0.02 -0.02 -0.38 -0.18 -0.28 0.02 0.01 0.01 37 1 -0.04 -0.13 -0.02 -0.01 -0.02 -0.01 -0.10 -0.05 -0.05 40 41 42 A A A Frequencies -- 993.6514 1006.2681 1017.9474 Red. masses -- 1.2542 1.5907 5.6578 Frc consts -- 0.7296 0.9490 3.4542 IR Inten -- 0.3630 4.7370 0.9581 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.06 -0.08 -0.09 -0.01 -0.04 -0.03 2 6 -0.01 -0.02 -0.01 0.00 0.10 0.07 0.00 0.03 0.02 3 1 -0.03 -0.04 0.03 0.16 0.09 -0.16 0.06 0.06 -0.05 4 1 -0.03 -0.06 0.02 0.26 0.44 -0.11 0.07 0.13 -0.05 5 1 0.02 0.05 0.02 -0.07 -0.31 -0.11 -0.03 -0.09 -0.04 6 6 -0.01 0.00 0.00 0.06 0.01 -0.02 0.02 0.00 -0.01 7 6 0.00 0.00 0.00 -0.01 0.04 0.02 -0.01 0.01 0.01 8 1 0.00 0.01 0.01 0.02 -0.06 -0.07 0.01 -0.02 -0.05 9 1 0.00 0.01 -0.02 0.01 -0.10 0.20 0.01 -0.04 0.09 10 1 0.00 0.00 0.01 0.05 -0.02 -0.15 0.02 -0.01 -0.04 11 6 0.00 0.00 -0.01 -0.01 -0.03 0.05 0.00 -0.01 0.02 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 13 7 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 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 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 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 -0.01 0.02 0.00 0.01 -0.13 0.00 0.00 -0.05 0.00 24 1 -0.01 -0.01 0.01 -0.07 0.01 -0.04 -0.03 0.00 -0.02 25 1 -0.02 0.00 -0.02 0.21 -0.01 0.18 0.08 0.00 0.07 26 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 0.02 -0.03 -0.01 27 6 -0.03 -0.01 -0.03 -0.02 -0.05 0.02 0.00 0.31 -0.21 28 6 0.07 0.03 0.04 -0.01 0.00 0.05 -0.05 -0.02 0.08 29 6 -0.06 -0.04 -0.04 -0.03 0.03 0.00 0.20 -0.25 -0.11 30 6 0.05 0.02 0.04 0.01 0.03 -0.01 0.00 0.07 -0.06 31 6 -0.02 -0.01 -0.01 0.00 0.00 -0.03 -0.19 -0.06 0.32 32 1 0.18 0.09 0.13 0.07 0.03 0.02 -0.19 -0.16 0.32 33 1 -0.34 -0.18 -0.24 -0.04 0.00 -0.06 0.07 0.04 -0.08 34 1 0.40 0.18 0.28 0.04 0.08 0.02 0.20 -0.26 -0.12 35 1 -0.41 -0.21 -0.31 -0.12 0.00 -0.02 -0.02 -0.07 0.08 36 1 0.26 0.13 0.18 0.12 -0.01 0.10 0.08 0.29 -0.27 37 1 0.03 0.07 0.03 -0.27 -0.37 -0.22 -0.14 -0.08 -0.07 43 44 45 A A A Frequencies -- 1043.3515 1060.2980 1077.5973 Red. masses -- 1.9626 2.2137 2.1562 Frc consts -- 1.2587 1.4663 1.4752 IR Inten -- 22.2571 8.2578 19.3814 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.05 -0.01 0.01 0.00 0.12 0.18 0.01 2 6 0.06 -0.09 0.05 0.01 -0.01 -0.01 -0.09 -0.09 0.05 3 1 0.15 0.47 -0.01 -0.01 0.05 0.03 0.01 -0.13 -0.10 4 1 -0.27 -0.26 -0.16 -0.06 -0.08 0.01 0.04 0.07 -0.05 5 1 -0.28 -0.13 -0.09 -0.01 0.06 0.01 -0.13 -0.37 -0.07 6 6 0.02 0.11 -0.10 -0.04 0.05 -0.01 0.08 -0.03 -0.02 7 6 0.03 -0.02 0.10 0.05 -0.02 0.02 -0.09 0.00 0.00 8 1 -0.05 -0.06 0.27 -0.06 -0.04 0.27 0.10 0.11 -0.41 9 1 -0.06 -0.02 0.04 -0.08 0.04 -0.15 0.14 -0.03 0.22 10 1 -0.06 0.03 0.00 -0.09 0.06 -0.04 0.15 -0.11 0.21 11 6 -0.05 -0.11 0.04 -0.01 -0.04 0.00 -0.02 0.03 -0.01 12 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.02 0.01 0.00 13 7 0.02 0.03 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 14 6 -0.02 0.02 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 15 1 -0.10 0.00 -0.01 -0.04 0.00 -0.01 0.06 0.00 0.01 16 1 0.03 -0.03 0.00 0.02 -0.01 0.00 -0.05 0.03 -0.01 17 1 0.02 -0.03 0.01 0.02 -0.01 0.01 -0.04 0.03 -0.02 18 6 0.04 -0.01 0.01 0.02 -0.01 0.00 0.00 0.02 0.00 19 1 0.03 -0.17 0.03 0.01 -0.07 0.01 -0.01 0.00 0.00 20 1 -0.06 0.04 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 21 1 -0.05 0.04 -0.02 -0.03 0.02 -0.01 0.00 0.01 0.00 22 8 0.00 0.00 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 23 1 -0.02 -0.15 0.01 0.01 -0.01 0.01 -0.09 -0.01 -0.02 24 1 -0.15 -0.09 -0.04 0.04 -0.03 0.01 -0.21 -0.06 -0.02 25 1 -0.06 0.16 -0.24 -0.14 0.10 -0.19 0.10 -0.10 0.12 26 6 -0.02 0.04 0.02 0.04 -0.03 -0.01 -0.06 0.04 -0.04 27 6 -0.01 0.00 0.00 0.04 -0.02 -0.05 0.04 -0.04 0.00 28 6 0.02 0.02 -0.04 -0.07 -0.08 0.15 -0.02 -0.02 0.04 29 6 0.02 -0.01 -0.01 -0.08 0.11 0.05 -0.02 0.06 -0.02 30 6 0.00 -0.06 0.04 0.03 0.12 -0.13 0.03 -0.04 -0.01 31 6 -0.01 0.01 0.00 0.02 -0.07 0.01 -0.02 0.00 0.05 32 1 -0.03 0.07 0.00 0.14 -0.32 0.05 -0.08 -0.04 0.01 33 1 -0.01 -0.05 0.06 0.26 0.01 -0.36 0.19 -0.13 -0.18 34 1 0.02 0.00 -0.04 -0.10 0.12 0.05 0.04 0.17 -0.16 35 1 0.01 0.07 -0.05 0.05 -0.40 0.19 -0.01 -0.05 0.05 36 1 -0.01 0.01 0.02 0.24 -0.11 -0.22 0.14 -0.16 -0.22 37 1 -0.27 0.01 -0.14 0.04 0.03 0.02 0.02 0.11 -0.04 46 47 48 A A A Frequencies -- 1088.7565 1089.5394 1126.8643 Red. masses -- 1.4570 1.5513 1.7298 Frc consts -- 1.0176 1.0850 1.2941 IR Inten -- 3.2341 6.7812 10.6717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.02 -0.04 -0.01 0.03 -0.08 -0.06 0.02 2 6 0.03 0.01 -0.02 0.04 -0.01 -0.02 0.08 0.02 -0.03 3 1 -0.02 0.04 0.04 -0.01 0.10 0.06 0.01 0.19 0.09 4 1 -0.06 -0.09 0.02 -0.12 -0.17 0.02 -0.15 -0.21 0.02 5 1 0.02 0.13 0.02 0.00 0.16 0.03 0.00 0.23 0.03 6 6 0.03 -0.02 -0.03 0.06 -0.04 -0.06 -0.02 -0.08 -0.01 7 6 -0.03 0.02 0.01 -0.05 0.04 0.03 0.02 0.04 0.00 8 1 0.02 -0.01 -0.12 0.04 -0.03 -0.22 -0.03 -0.10 0.07 9 1 0.03 -0.06 0.15 0.05 -0.11 0.29 -0.06 -0.08 0.08 10 1 0.05 -0.03 -0.02 0.11 -0.06 -0.06 0.00 0.03 -0.22 11 6 0.00 0.02 0.02 -0.01 0.02 0.04 0.01 0.06 0.04 12 6 0.01 0.00 -0.02 0.03 0.01 -0.03 0.04 0.02 -0.03 13 7 0.04 -0.04 0.01 -0.03 0.01 0.00 0.00 -0.02 0.01 14 6 -0.07 -0.09 0.00 0.05 0.04 0.00 -0.01 -0.02 0.00 15 1 0.44 0.04 0.07 -0.23 -0.02 -0.03 0.09 0.00 0.02 16 1 -0.25 0.20 -0.01 0.14 -0.10 0.01 -0.04 0.04 0.00 17 1 -0.26 0.18 -0.11 0.13 -0.09 0.06 -0.07 0.04 -0.02 18 6 0.05 0.09 -0.01 -0.05 -0.04 0.00 -0.03 0.01 -0.01 19 1 0.03 -0.37 0.06 -0.03 0.30 -0.04 -0.02 0.11 0.00 20 1 -0.22 0.19 -0.01 0.17 -0.16 0.02 0.05 -0.05 0.01 21 1 -0.21 0.20 -0.10 0.17 -0.13 0.08 0.04 -0.01 0.02 22 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 23 1 0.05 -0.03 -0.01 0.08 -0.04 0.00 0.15 0.02 0.00 24 1 -0.10 0.00 -0.03 -0.18 0.01 -0.06 -0.15 0.06 -0.06 25 1 0.08 -0.05 0.07 0.14 -0.11 0.13 -0.09 -0.18 0.07 26 6 -0.02 0.00 0.03 -0.05 0.00 0.05 -0.01 0.06 0.00 27 6 0.00 0.03 -0.01 0.00 0.05 -0.03 0.04 -0.07 -0.02 28 6 0.02 -0.01 -0.02 0.03 -0.02 -0.03 -0.02 0.00 0.03 29 6 -0.02 -0.01 0.03 -0.03 0.00 0.05 0.01 0.04 -0.04 30 6 0.00 0.02 -0.02 0.00 0.03 -0.03 0.02 -0.07 0.02 31 6 0.03 -0.01 -0.03 0.04 -0.02 -0.04 -0.06 0.05 0.04 32 1 0.07 -0.13 -0.02 0.11 -0.22 -0.02 -0.14 0.29 0.03 33 1 -0.03 0.04 0.01 -0.02 0.05 -0.01 0.17 -0.15 -0.13 34 1 -0.06 -0.08 0.14 -0.09 -0.12 0.21 0.11 0.25 -0.33 35 1 0.07 -0.12 -0.01 0.12 -0.22 -0.01 -0.06 0.09 0.03 36 1 -0.04 0.05 0.01 -0.04 0.06 -0.02 0.27 -0.19 -0.24 37 1 -0.15 0.10 0.03 -0.26 0.18 0.03 -0.07 0.01 0.05 49 50 51 A A A Frequencies -- 1139.4625 1143.0251 1153.0067 Red. masses -- 1.2244 1.7612 1.8223 Frc consts -- 0.9367 1.3557 1.4274 IR Inten -- 0.0681 10.0203 70.5951 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.09 0.02 0.05 0.01 0.06 -0.07 2 6 -0.01 0.00 0.00 -0.06 0.00 0.00 0.01 -0.03 0.05 3 1 0.00 -0.02 0.00 -0.05 -0.22 -0.03 0.09 0.14 -0.05 4 1 0.01 0.02 0.00 0.13 0.13 0.05 -0.04 0.01 -0.11 5 1 0.01 -0.01 0.00 0.08 -0.08 0.02 -0.14 -0.17 -0.06 6 6 -0.01 0.00 -0.01 -0.06 -0.02 -0.13 -0.05 -0.03 0.06 7 6 0.00 0.00 0.01 0.02 0.05 0.07 0.05 0.00 -0.02 8 1 0.00 -0.01 0.02 -0.04 -0.15 0.14 -0.03 -0.04 0.17 9 1 -0.01 -0.01 0.01 -0.10 -0.14 0.19 -0.08 0.02 -0.14 10 1 -0.01 0.00 -0.02 -0.02 0.03 -0.24 -0.08 0.06 -0.14 11 6 0.00 0.00 0.01 0.00 0.03 0.08 -0.01 0.04 0.00 12 6 0.00 0.00 0.00 -0.01 -0.02 -0.09 0.16 0.08 0.01 13 7 0.00 0.00 0.00 -0.01 0.01 0.03 0.02 -0.04 0.01 14 6 -0.01 0.01 0.09 0.01 0.00 -0.03 -0.03 -0.07 0.00 15 1 0.04 -0.03 -0.18 -0.04 0.01 0.05 0.24 0.00 0.04 16 1 -0.41 -0.02 -0.18 0.16 0.00 0.06 -0.15 0.12 0.00 17 1 0.43 0.00 -0.06 -0.12 -0.02 0.03 -0.18 0.11 -0.07 18 6 0.01 -0.01 -0.10 0.01 0.00 0.00 -0.08 0.02 -0.01 19 1 -0.03 0.03 0.22 0.01 -0.03 0.01 -0.07 0.34 -0.06 20 1 0.04 -0.45 0.21 -0.03 0.02 0.00 0.19 -0.12 0.01 21 1 -0.08 0.48 0.08 -0.01 0.02 0.00 0.19 -0.14 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 23 1 0.05 0.01 0.00 0.49 0.08 0.03 -0.18 -0.01 0.00 24 1 -0.05 0.00 -0.01 -0.32 0.02 -0.12 -0.28 -0.07 -0.03 25 1 -0.03 -0.01 -0.02 -0.27 -0.13 -0.18 -0.30 -0.17 -0.01 26 6 0.00 -0.01 0.00 0.03 -0.06 -0.04 0.02 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 0.01 28 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 29 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.02 30 6 0.00 0.00 0.00 -0.01 0.03 0.00 -0.01 0.02 -0.01 31 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.03 -0.01 32 1 0.00 0.00 0.00 -0.03 0.02 -0.03 0.08 -0.16 0.01 33 1 -0.01 0.01 0.01 -0.08 0.07 0.07 -0.04 0.04 0.03 34 1 0.00 -0.01 0.01 0.00 -0.03 0.01 -0.05 -0.10 0.13 35 1 0.00 0.01 0.00 -0.05 0.09 0.00 0.03 -0.04 -0.01 36 1 -0.01 0.01 0.01 -0.10 0.03 0.08 -0.11 0.09 0.12 37 1 0.03 0.00 0.01 0.24 0.03 0.09 0.11 -0.09 -0.09 52 53 54 A A A Frequencies -- 1170.9528 1187.2665 1192.5596 Red. masses -- 2.1605 1.3794 1.0966 Frc consts -- 1.7454 1.1456 0.9189 IR Inten -- 91.3984 2.5195 0.2007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.09 0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.12 -0.20 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 0.08 0.02 0.13 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.18 0.19 0.07 0.00 -0.01 0.00 -0.01 0.00 0.00 6 6 0.04 0.14 -0.08 -0.01 -0.02 -0.02 0.00 0.00 0.00 7 6 -0.05 -0.02 0.05 0.01 0.01 0.01 0.00 0.00 0.00 8 1 0.02 0.07 -0.09 -0.01 -0.04 0.02 0.00 0.00 0.00 9 1 0.06 0.00 0.13 -0.02 -0.03 0.04 0.00 0.00 0.00 10 1 0.04 -0.05 0.19 0.00 0.01 -0.06 0.00 0.00 0.00 11 6 -0.03 -0.11 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 12 6 0.12 0.07 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 13 7 0.01 -0.01 -0.01 0.01 -0.01 -0.09 0.00 0.00 0.00 14 6 -0.01 -0.05 0.01 -0.01 0.01 0.10 0.00 0.00 0.00 15 1 0.17 0.00 0.01 0.04 -0.03 -0.20 0.00 0.00 0.00 16 1 -0.15 0.08 -0.02 -0.44 -0.04 -0.20 0.01 0.00 0.00 17 1 -0.08 0.08 -0.05 0.48 0.02 -0.08 0.00 0.00 0.00 18 6 -0.05 0.00 0.00 -0.01 0.01 0.10 0.00 0.00 0.00 19 1 -0.04 0.21 -0.05 0.03 -0.04 -0.20 0.00 0.00 0.00 20 1 0.15 -0.07 -0.01 -0.03 0.40 -0.20 0.00 0.00 0.00 21 1 0.15 -0.15 0.05 0.05 -0.42 -0.08 0.00 0.01 0.00 22 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.28 -0.14 0.01 0.05 -0.02 0.00 0.00 0.00 0.00 24 1 -0.18 -0.20 0.01 0.00 0.05 -0.02 0.00 0.00 0.00 25 1 0.09 0.30 -0.26 -0.04 -0.04 -0.02 0.00 -0.01 0.01 26 6 0.05 -0.08 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 27 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.03 0.01 0.03 0.00 0.00 0.00 0.02 -0.04 0.00 29 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.02 0.03 -0.05 30 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.02 0.03 31 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 32 1 -0.08 0.23 -0.03 0.00 -0.01 0.00 0.07 -0.18 0.02 33 1 -0.07 0.06 0.07 -0.01 0.01 0.01 -0.34 0.19 0.35 34 1 0.05 0.08 -0.12 0.00 0.00 0.00 0.19 0.37 -0.51 35 1 -0.07 0.12 0.02 0.00 0.00 0.00 0.18 -0.43 0.05 36 1 0.02 -0.04 -0.03 -0.01 0.00 0.00 -0.10 0.05 0.10 37 1 -0.10 0.07 0.10 0.02 0.01 0.01 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 1219.3848 1226.9263 1270.0313 Red. masses -- 1.1410 2.4780 1.5617 Frc consts -- 0.9996 2.1978 1.4842 IR Inten -- 0.1347 3.5352 4.7181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.10 -0.11 0.00 0.05 0.03 0.01 2 6 0.00 0.00 0.00 -0.03 0.04 -0.02 -0.01 -0.01 0.02 3 1 0.00 -0.01 -0.01 -0.04 -0.16 -0.02 0.02 0.00 -0.03 4 1 0.02 0.03 -0.02 0.10 0.09 0.08 0.02 0.03 -0.01 5 1 0.01 0.00 0.00 0.15 0.00 0.02 -0.03 -0.09 -0.01 6 6 0.00 0.00 -0.01 -0.07 0.04 -0.07 -0.07 -0.10 -0.07 7 6 0.00 0.00 0.00 0.01 0.00 0.03 0.03 0.05 0.03 8 1 0.00 0.00 0.00 -0.02 -0.03 0.10 -0.02 -0.15 0.06 9 1 0.00 0.00 0.01 -0.04 -0.03 0.02 -0.10 -0.10 0.11 10 1 0.00 0.00 0.00 -0.04 0.02 -0.01 -0.01 0.04 -0.22 11 6 0.00 0.00 0.00 -0.02 -0.06 0.00 -0.04 -0.01 0.00 12 6 0.00 0.00 0.00 0.05 0.02 0.00 0.01 0.01 0.04 13 7 0.00 0.00 0.00 0.02 0.01 0.00 0.08 -0.04 0.02 14 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.04 0.00 -0.01 15 1 0.00 0.00 0.00 0.06 0.00 0.01 -0.02 0.01 0.01 16 1 0.00 0.00 0.00 -0.05 0.04 0.00 -0.01 0.01 0.01 17 1 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 0.02 -0.01 19 1 0.00 0.01 0.00 -0.02 0.07 -0.01 -0.03 0.14 -0.03 20 1 0.00 0.00 0.00 0.05 -0.03 0.00 0.07 -0.05 0.01 21 1 0.00 0.00 0.00 0.05 -0.04 0.02 0.01 0.03 0.03 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 23 1 0.00 0.00 0.00 0.12 0.04 0.02 -0.22 -0.17 -0.04 24 1 -0.01 0.00 0.00 0.05 -0.02 0.00 0.63 0.32 0.03 25 1 0.00 0.01 -0.01 0.26 0.23 -0.02 0.29 0.15 -0.05 26 6 0.00 0.00 0.00 -0.14 0.21 0.05 -0.01 -0.04 0.01 27 6 -0.04 0.02 0.04 -0.03 0.03 0.03 0.01 0.00 -0.01 28 6 0.02 -0.05 0.00 0.06 -0.03 -0.06 -0.01 0.01 0.00 29 6 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 0.01 30 6 0.03 -0.02 -0.03 0.01 -0.07 0.03 0.01 0.00 -0.01 31 6 -0.02 0.05 -0.01 -0.02 0.00 0.03 0.01 0.01 -0.01 32 1 -0.18 0.45 -0.05 0.12 -0.41 0.07 -0.04 0.09 -0.03 33 1 0.30 -0.17 -0.30 0.14 -0.15 -0.10 -0.04 0.03 0.03 34 1 0.01 0.01 -0.03 -0.02 0.00 0.02 0.00 0.01 -0.01 35 1 0.20 -0.48 0.05 0.12 -0.18 -0.05 0.00 -0.01 0.00 36 1 -0.33 0.19 0.34 0.12 -0.06 -0.14 0.02 -0.02 -0.04 37 1 0.02 -0.01 0.01 0.35 -0.40 -0.02 -0.14 0.27 0.02 58 59 60 A A A Frequencies -- 1291.2291 1293.7805 1324.9221 Red. masses -- 2.3030 1.8655 1.6462 Frc consts -- 2.2623 1.8398 1.7026 IR Inten -- 20.8073 24.5150 1.7819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.05 -0.01 -0.02 0.12 -0.04 0.00 2 6 0.01 0.00 -0.01 -0.02 0.00 0.03 -0.03 0.03 -0.02 3 1 -0.01 -0.01 0.01 0.04 0.01 -0.04 -0.03 -0.15 -0.04 4 1 -0.02 -0.04 0.01 0.04 0.08 -0.01 0.05 0.03 0.08 5 1 0.02 0.04 0.01 -0.03 -0.11 -0.02 0.12 -0.02 0.01 6 6 0.01 -0.06 -0.05 -0.08 0.01 0.01 -0.03 0.04 -0.01 7 6 -0.01 0.05 0.03 0.04 -0.03 -0.02 0.03 -0.02 0.00 8 1 -0.01 -0.10 -0.04 -0.01 0.02 0.12 -0.01 0.01 0.10 9 1 -0.03 -0.10 0.19 -0.05 0.05 -0.19 -0.04 0.01 -0.09 10 1 0.06 -0.01 -0.13 -0.10 0.05 0.01 -0.06 0.04 0.01 11 6 0.04 0.06 0.02 -0.03 -0.03 -0.02 0.07 0.05 0.02 12 6 0.04 0.02 0.05 0.06 0.03 -0.01 -0.03 -0.01 0.01 13 7 -0.18 0.15 -0.04 -0.10 0.12 -0.03 0.00 -0.04 0.00 14 6 0.09 -0.06 0.01 0.05 -0.05 0.01 0.00 0.02 0.00 15 1 0.18 -0.03 0.05 0.17 -0.02 0.03 -0.06 0.01 -0.01 16 1 -0.01 0.11 0.02 -0.07 0.11 0.01 0.04 -0.05 -0.01 17 1 -0.08 0.09 -0.04 -0.06 0.10 -0.05 0.03 -0.05 0.03 18 6 0.07 -0.08 0.02 0.03 -0.06 0.01 0.01 0.02 0.00 19 1 0.06 -0.21 0.02 0.03 -0.09 0.02 0.00 -0.04 0.00 20 1 -0.05 -0.05 0.03 -0.01 -0.03 0.00 -0.02 0.01 0.01 21 1 -0.09 0.00 -0.03 0.02 -0.06 0.00 -0.04 0.02 -0.02 22 8 0.00 -0.06 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 23 1 -0.54 -0.29 -0.06 0.33 0.22 0.04 -0.40 -0.21 -0.02 24 1 0.24 0.19 -0.01 -0.06 -0.05 0.00 -0.15 -0.02 -0.03 25 1 -0.19 -0.01 -0.35 0.37 0.06 0.42 -0.40 -0.30 0.10 26 6 0.01 0.03 -0.03 -0.03 -0.06 0.06 -0.06 -0.03 0.09 27 6 -0.01 0.00 0.01 0.02 0.00 -0.03 0.02 0.00 -0.02 28 6 0.01 -0.01 0.00 -0.01 0.03 -0.01 0.00 0.04 -0.02 29 6 0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.02 30 6 -0.01 0.00 0.01 0.02 -0.01 -0.03 0.03 -0.02 -0.03 31 6 0.00 -0.01 0.01 0.00 0.03 -0.02 -0.01 0.04 -0.02 32 1 0.03 -0.07 0.02 -0.06 0.15 -0.04 -0.04 0.11 -0.03 33 1 0.03 -0.02 -0.03 -0.06 0.04 0.06 -0.06 0.03 0.06 34 1 0.00 -0.01 0.01 0.01 0.02 -0.02 0.00 0.01 -0.01 35 1 -0.01 0.03 0.00 0.03 -0.08 0.00 0.08 -0.16 0.00 36 1 -0.04 0.02 0.04 0.09 -0.04 -0.11 0.15 -0.07 -0.16 37 1 0.07 -0.19 -0.03 -0.19 0.41 0.04 -0.47 -0.09 -0.17 61 62 63 A A A Frequencies -- 1347.2537 1365.6572 1379.5662 Red. masses -- 1.7726 1.9625 1.4399 Frc consts -- 1.8957 2.1565 1.6147 IR Inten -- 1.3160 0.2238 9.4688 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.08 0.01 0.04 0.03 0.02 0.02 0.00 2 6 0.00 -0.01 -0.06 0.00 -0.01 -0.03 0.01 0.02 -0.02 3 1 -0.10 -0.07 0.07 -0.04 -0.02 0.03 -0.05 -0.13 0.03 4 1 0.00 -0.10 0.09 0.01 -0.02 0.01 -0.07 -0.09 0.04 5 1 0.07 0.14 0.02 0.02 0.09 0.02 0.01 -0.02 -0.03 6 6 -0.04 0.01 -0.03 0.01 -0.01 0.01 0.07 0.00 0.06 7 6 0.04 -0.03 -0.01 0.00 0.00 0.01 -0.03 0.00 0.01 8 1 0.00 0.02 0.09 0.02 0.01 -0.06 0.04 0.04 -0.14 9 1 -0.04 0.03 -0.14 0.00 0.03 -0.03 0.05 0.08 -0.04 10 1 -0.09 0.04 0.01 0.00 -0.01 -0.04 0.04 -0.04 -0.08 11 6 -0.02 0.00 0.01 -0.04 -0.01 0.00 -0.11 -0.03 -0.01 12 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 13 7 0.01 0.01 0.00 0.01 0.02 0.00 0.04 0.06 0.00 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.00 15 1 0.02 0.00 0.00 0.03 0.00 0.01 0.08 -0.01 0.01 16 1 -0.01 0.02 0.00 -0.02 0.03 0.01 -0.04 0.09 0.03 17 1 -0.01 0.02 -0.01 -0.01 0.03 -0.02 -0.03 0.07 -0.06 18 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.04 0.00 19 1 0.00 0.02 -0.01 0.00 0.04 -0.01 -0.01 0.12 -0.02 20 1 0.01 -0.01 0.00 0.02 0.00 -0.01 0.05 0.00 -0.04 21 1 0.01 0.00 0.01 0.01 0.00 0.01 0.03 0.02 0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 0.04 0.00 0.00 0.16 0.05 0.00 0.39 0.15 0.00 24 1 0.09 0.06 0.00 0.13 0.05 0.03 0.32 0.14 0.06 25 1 0.11 -0.18 0.44 -0.03 -0.01 -0.02 -0.33 -0.08 -0.25 26 6 0.05 0.05 -0.12 0.00 -0.02 0.02 -0.01 -0.02 0.04 27 6 -0.03 0.01 0.04 0.10 -0.07 -0.09 -0.02 0.01 0.02 28 6 0.02 -0.08 0.02 -0.04 0.07 0.00 0.00 0.02 -0.01 29 6 0.02 0.03 -0.05 -0.04 -0.09 0.11 0.01 0.02 -0.02 30 6 -0.06 0.03 0.06 0.05 -0.03 -0.05 0.01 -0.01 -0.01 31 6 0.02 -0.06 0.02 -0.06 0.14 0.00 0.01 -0.02 0.00 32 1 0.01 -0.09 0.01 0.17 -0.47 0.06 -0.09 0.21 -0.03 33 1 0.10 -0.06 -0.11 0.12 -0.07 -0.12 -0.10 0.06 0.11 34 1 -0.01 -0.01 0.01 0.09 0.19 -0.26 -0.04 -0.08 0.11 35 1 -0.09 0.19 0.00 -0.07 0.16 -0.01 0.07 -0.17 0.01 36 1 -0.14 0.06 0.14 -0.35 0.18 0.36 0.16 -0.08 -0.16 37 1 -0.61 -0.24 -0.17 -0.13 -0.31 -0.11 -0.18 -0.33 -0.15 64 65 66 A A A Frequencies -- 1401.8774 1412.3137 1435.8044 Red. masses -- 1.4218 1.3941 1.3844 Frc consts -- 1.6463 1.6383 1.6816 IR Inten -- 13.3669 4.2851 31.8989 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.02 -0.06 0.10 0.03 0.03 0.00 -0.01 2 6 0.01 0.00 -0.03 0.01 -0.03 -0.03 -0.05 -0.07 -0.01 3 1 -0.07 -0.03 0.07 -0.06 0.07 0.08 0.06 0.37 -0.08 4 1 -0.02 -0.08 0.05 0.02 -0.04 0.02 0.29 0.22 0.01 5 1 -0.01 0.04 -0.02 -0.03 0.12 0.01 0.18 0.27 0.18 6 6 -0.07 -0.08 0.07 -0.01 0.02 -0.08 -0.01 -0.03 0.06 7 6 0.00 0.03 0.03 0.01 -0.01 -0.04 0.00 0.04 -0.08 8 1 0.06 -0.04 -0.15 -0.10 -0.02 0.24 -0.16 -0.11 0.28 9 1 -0.10 0.02 -0.05 0.05 -0.11 0.14 0.07 -0.20 0.29 10 1 -0.03 0.02 -0.20 0.00 0.02 0.24 0.10 0.01 0.29 11 6 0.06 0.01 -0.02 0.00 0.00 0.01 0.02 0.01 -0.01 12 6 0.01 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.03 -0.01 13 7 -0.03 -0.04 0.00 0.00 0.00 0.00 0.04 0.05 0.00 14 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 15 1 -0.06 0.00 -0.02 0.01 0.00 0.00 0.16 0.03 0.03 16 1 0.02 -0.06 -0.03 0.00 0.00 0.00 0.07 0.04 0.08 17 1 0.01 -0.04 0.04 0.00 0.00 0.00 0.09 0.01 -0.06 18 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 19 1 0.00 -0.10 0.04 0.00 0.01 -0.01 -0.02 0.08 0.01 20 1 -0.04 -0.01 0.03 0.01 0.00 0.00 0.06 0.02 -0.05 21 1 0.01 -0.04 -0.03 -0.01 0.01 0.00 0.07 0.02 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.02 0.10 0.02 -0.08 -0.07 -0.01 0.06 0.01 -0.01 24 1 -0.29 -0.19 -0.01 0.05 0.04 -0.01 -0.09 -0.09 0.04 25 1 0.36 0.48 -0.29 0.20 -0.15 0.38 -0.02 0.14 -0.21 26 6 0.00 -0.02 0.01 0.01 -0.04 0.02 -0.01 0.01 0.00 27 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 28 6 -0.01 0.02 0.00 -0.03 0.06 0.00 0.01 -0.01 0.00 29 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.01 0.00 -0.02 0.04 -0.02 -0.04 0.00 0.00 0.01 31 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 32 1 -0.05 0.10 -0.01 -0.07 0.16 0.00 0.00 -0.01 -0.01 33 1 -0.08 0.05 0.07 -0.15 0.09 0.15 0.01 -0.01 -0.01 34 1 -0.02 -0.05 0.06 -0.04 -0.09 0.12 0.00 0.01 -0.01 35 1 0.03 -0.08 0.01 0.06 -0.18 0.03 0.00 0.02 0.00 36 1 0.05 -0.03 -0.04 0.05 -0.05 -0.06 0.01 -0.01 -0.02 37 1 -0.21 -0.37 -0.15 0.37 -0.51 -0.02 -0.21 0.03 -0.06 67 68 69 A A A Frequencies -- 1440.4621 1444.7771 1454.7248 Red. masses -- 1.2530 1.5906 1.4397 Frc consts -- 1.5319 1.9562 1.7950 IR Inten -- 27.7894 74.2817 76.8744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 2 6 -0.05 -0.09 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 3 1 0.03 0.45 -0.03 -0.02 -0.02 0.04 0.01 0.04 -0.02 4 1 0.36 0.29 -0.01 -0.01 0.00 -0.01 0.03 0.02 0.00 5 1 0.13 0.35 0.20 -0.05 0.00 -0.02 0.03 0.03 0.02 6 6 0.02 0.01 -0.02 -0.01 0.01 -0.03 0.02 0.00 0.00 7 6 -0.01 -0.02 0.07 0.00 -0.02 0.07 0.00 0.00 -0.01 8 1 0.14 0.04 -0.28 0.13 0.05 -0.24 -0.03 -0.01 0.05 9 1 -0.06 0.20 -0.27 -0.07 0.16 -0.23 0.02 -0.03 0.04 10 1 -0.04 -0.04 -0.28 -0.06 -0.01 -0.24 0.02 0.00 0.05 11 6 -0.02 -0.01 0.01 0.06 0.02 0.01 -0.06 -0.01 -0.01 12 6 0.02 0.02 0.00 -0.08 -0.05 -0.01 0.10 0.03 0.01 13 7 -0.02 -0.03 0.00 0.06 0.10 0.00 -0.09 -0.06 -0.01 14 6 0.03 0.01 0.00 -0.11 -0.02 -0.02 -0.05 0.05 -0.02 15 1 -0.13 -0.03 -0.02 0.52 0.13 0.09 0.44 0.16 0.06 16 1 -0.07 0.00 -0.05 0.28 -0.03 0.21 0.29 -0.32 0.06 17 1 -0.09 0.02 0.03 0.35 -0.11 -0.09 0.31 -0.34 0.12 18 6 0.01 0.01 0.00 -0.04 -0.04 0.00 0.02 0.07 0.00 19 1 0.01 -0.02 -0.01 -0.03 0.07 -0.01 0.01 -0.31 0.02 20 1 -0.04 0.00 0.02 0.16 -0.02 -0.06 -0.01 -0.20 0.18 21 1 -0.05 0.00 -0.03 0.14 0.00 0.11 0.01 -0.23 -0.13 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 0.00 23 1 -0.01 0.01 0.01 -0.19 -0.04 0.01 0.16 -0.02 -0.03 24 1 0.07 0.07 -0.03 -0.16 -0.04 -0.06 0.17 0.04 0.08 25 1 -0.05 -0.10 0.06 0.10 0.01 0.09 -0.08 -0.06 -0.02 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 0.00 0.00 0.00 28 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 29 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.01 -0.01 -0.01 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 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 33 1 -0.04 0.01 0.04 -0.02 0.01 0.02 0.00 0.00 0.00 34 1 -0.02 -0.03 0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 35 1 0.02 -0.05 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 36 1 0.04 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.08 -0.02 0.01 0.11 -0.02 0.03 -0.03 0.00 -0.01 70 71 72 A A A Frequencies -- 1486.6413 1500.3247 1503.3377 Red. masses -- 1.1268 1.7876 1.2713 Frc consts -- 1.4673 2.3708 1.6928 IR Inten -- 5.4872 9.0880 13.1123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.04 0.01 0.00 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.02 -0.03 -0.02 -0.03 0.03 0.04 4 1 0.00 0.00 0.00 -0.03 -0.02 0.00 0.03 0.01 0.02 5 1 -0.01 -0.01 -0.01 0.01 -0.03 -0.01 -0.03 0.00 -0.01 6 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 7 6 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.01 8 1 0.04 0.01 -0.07 0.01 -0.02 -0.03 0.04 0.02 -0.07 9 1 -0.09 -0.03 -0.03 -0.06 -0.04 0.00 -0.09 -0.04 -0.02 10 1 -0.07 0.04 0.01 -0.03 0.03 0.03 -0.08 0.05 0.01 11 6 -0.01 0.06 -0.01 -0.01 0.02 -0.01 -0.02 0.04 -0.01 12 6 -0.03 -0.01 -0.01 0.03 0.00 0.00 0.04 0.00 0.00 13 7 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 14 6 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.01 0.02 -0.01 15 1 -0.15 -0.06 -0.03 0.10 0.04 0.03 0.14 0.06 0.05 16 1 -0.03 0.14 0.03 -0.01 -0.11 -0.05 -0.03 -0.16 -0.08 17 1 -0.03 0.14 -0.08 -0.02 -0.12 0.08 -0.04 -0.17 0.13 18 6 -0.03 0.05 -0.01 0.02 -0.05 0.01 0.03 -0.07 0.01 19 1 -0.04 -0.33 0.03 0.03 0.28 -0.03 0.04 0.36 -0.06 20 1 0.23 -0.17 0.07 -0.14 0.19 -0.12 -0.15 0.26 -0.17 21 1 0.22 -0.16 0.04 -0.16 0.20 0.02 -0.21 0.29 0.04 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 23 1 0.21 -0.45 -0.23 0.06 -0.15 -0.08 0.14 -0.33 -0.17 24 1 0.08 -0.33 0.45 -0.01 -0.13 0.15 0.02 -0.26 0.33 25 1 0.00 -0.01 0.02 -0.01 0.02 -0.03 0.03 0.01 0.02 26 6 0.00 0.01 -0.01 0.03 0.08 -0.10 -0.01 -0.03 0.04 27 6 0.00 -0.01 0.00 0.03 -0.08 0.01 -0.01 0.03 0.00 28 6 -0.01 0.01 0.00 -0.06 0.07 0.04 0.03 -0.03 -0.02 29 6 0.00 0.01 -0.01 0.03 0.06 -0.07 -0.01 -0.03 0.03 30 6 0.01 -0.01 0.00 0.06 -0.09 -0.03 -0.03 0.04 0.01 31 6 0.00 0.00 0.01 -0.05 0.03 0.06 0.03 -0.02 -0.02 32 1 0.00 -0.01 0.01 0.02 -0.17 0.09 -0.02 0.08 -0.04 33 1 -0.02 0.01 0.02 -0.19 0.05 0.24 0.08 -0.02 -0.10 34 1 -0.01 -0.02 0.03 -0.14 -0.27 0.37 0.06 0.12 -0.16 35 1 0.01 -0.02 0.01 0.07 -0.28 0.09 -0.03 0.12 -0.04 36 1 -0.01 0.00 0.02 -0.12 0.00 0.17 0.06 0.00 -0.07 37 1 0.02 0.03 0.01 -0.14 0.24 0.05 0.09 -0.10 -0.02 73 74 75 A A A Frequencies -- 1515.0434 1524.1144 1530.2898 Red. masses -- 1.0417 1.0634 1.0562 Frc consts -- 1.4087 1.4554 1.4573 IR Inten -- 0.4047 3.8183 16.8431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.01 0.01 -0.05 0.02 -0.01 -0.01 3 1 0.00 0.00 0.00 -0.29 0.29 0.41 -0.15 -0.01 0.21 4 1 0.00 0.00 0.00 0.29 -0.06 0.53 0.12 0.08 0.02 5 1 0.00 0.00 0.00 -0.11 -0.34 -0.19 -0.22 0.02 -0.08 6 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 7 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.00 8 1 0.01 -0.01 -0.02 0.05 0.07 -0.07 -0.10 0.11 0.24 9 1 -0.02 -0.01 -0.01 -0.13 -0.14 0.05 0.39 0.23 0.04 10 1 -0.01 0.01 0.01 -0.16 0.11 0.08 0.20 -0.16 -0.23 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 13 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 14 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.02 0.02 -0.02 15 1 0.05 -0.03 -0.26 -0.01 -0.01 -0.01 0.05 0.06 0.21 16 1 0.11 -0.14 0.02 0.02 0.02 0.02 -0.22 -0.08 -0.19 17 1 -0.06 0.14 -0.07 0.02 0.03 -0.03 -0.13 -0.25 0.22 18 6 0.01 -0.01 -0.05 0.00 0.00 0.00 -0.02 0.00 -0.01 19 1 -0.09 0.11 0.64 0.00 0.01 -0.01 -0.04 -0.16 0.14 20 1 -0.46 0.17 -0.02 -0.01 -0.03 0.02 0.12 0.11 -0.12 21 1 0.38 -0.17 0.12 -0.02 -0.03 -0.02 0.23 0.08 0.17 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.04 -0.01 -0.02 0.05 0.02 0.00 -0.03 -0.01 24 1 0.04 0.01 0.02 0.01 0.04 -0.04 0.01 -0.01 0.02 25 1 -0.01 -0.02 0.01 -0.04 -0.02 -0.03 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 29 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 32 1 0.00 0.00 0.00 0.03 -0.07 0.00 0.01 -0.03 0.00 33 1 0.00 0.00 0.00 0.04 -0.03 -0.03 0.01 -0.01 -0.01 34 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 35 1 0.00 0.00 0.00 0.03 -0.06 0.00 0.01 -0.02 0.00 36 1 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 -0.01 -0.01 37 1 0.01 0.00 0.00 0.02 0.08 0.01 -0.03 0.04 0.00 76 77 78 A A A Frequencies -- 1530.7445 1533.1250 1534.2393 Red. masses -- 1.0592 1.0491 1.0535 Frc consts -- 1.4623 1.4529 1.4611 IR Inten -- 2.5533 12.8011 5.5418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 2 6 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 -0.01 3 1 0.13 0.06 -0.18 -0.08 -0.10 0.11 0.12 0.21 -0.18 4 1 -0.10 -0.11 0.08 0.05 0.12 -0.16 -0.07 -0.23 0.33 5 1 0.26 -0.09 0.06 -0.23 0.14 -0.02 0.41 -0.29 0.03 6 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 7 6 0.02 0.01 0.00 0.00 -0.01 0.00 -0.03 0.00 0.01 8 1 0.07 -0.13 -0.19 0.01 0.09 0.00 -0.09 -0.15 0.13 9 1 -0.31 -0.17 -0.05 0.00 -0.04 0.05 0.22 0.25 -0.10 10 1 -0.13 0.11 0.19 -0.08 0.04 -0.01 0.31 -0.20 -0.14 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 13 7 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 14 6 0.02 0.01 -0.03 -0.01 -0.02 -0.04 -0.01 -0.01 -0.01 15 1 0.01 0.08 0.39 -0.18 0.03 0.48 -0.08 0.00 0.14 16 1 -0.27 0.05 -0.17 -0.06 0.46 0.13 0.02 0.19 0.08 17 1 -0.04 -0.32 0.23 0.33 -0.12 -0.06 0.15 0.00 -0.06 18 6 -0.02 0.00 -0.01 0.03 0.01 -0.01 0.01 0.00 0.00 19 1 -0.05 -0.14 0.17 0.00 0.18 0.15 0.01 0.11 0.04 20 1 0.06 0.08 -0.08 -0.30 -0.05 0.12 -0.14 -0.02 0.05 21 1 0.23 0.02 0.14 -0.05 -0.17 -0.12 -0.06 -0.06 -0.07 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 -0.02 0.08 0.04 0.01 -0.03 -0.01 0.02 -0.08 -0.04 24 1 0.01 0.07 -0.08 0.00 -0.02 0.03 -0.01 -0.07 0.08 25 1 -0.01 -0.02 0.01 -0.01 0.00 -0.02 0.04 0.01 0.05 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 30 6 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 35 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 1 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 37 1 0.03 -0.03 0.00 -0.02 0.01 0.00 0.03 -0.02 0.00 79 80 81 A A A Frequencies -- 1546.0454 1551.5874 1565.8568 Red. masses -- 1.9970 1.0730 1.1923 Frc consts -- 2.8124 1.5219 1.7224 IR Inten -- 11.1419 3.2918 26.1156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 3 1 0.04 -0.09 -0.05 0.14 0.05 -0.19 0.00 0.00 0.00 4 1 -0.07 0.03 -0.15 -0.09 -0.08 0.03 0.00 0.00 0.00 5 1 -0.04 0.11 0.03 0.24 -0.04 0.08 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.02 0.00 0.01 -0.05 -0.01 0.00 0.00 0.00 8 1 -0.02 -0.22 -0.04 0.06 0.64 0.10 0.00 0.00 -0.01 9 1 -0.10 0.02 -0.10 0.24 -0.09 0.28 -0.02 -0.01 0.00 10 1 0.12 -0.06 0.09 -0.41 0.19 -0.25 -0.01 0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.07 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.16 -0.03 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.23 0.23 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.31 0.13 -0.20 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 19 1 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.24 0.05 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.24 0.35 -0.33 21 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.17 0.42 0.29 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 23 1 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.04 0.02 24 1 0.00 -0.02 0.01 0.01 0.01 0.00 0.03 0.05 -0.03 25 1 0.03 0.00 0.04 0.03 0.02 -0.04 -0.01 -0.01 0.00 26 6 0.07 -0.09 -0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 27 6 -0.06 0.00 0.09 -0.01 0.00 0.01 0.00 0.00 0.00 28 6 -0.03 0.13 -0.04 -0.01 0.02 -0.01 0.00 0.00 0.00 29 6 0.06 -0.07 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 30 6 -0.08 0.02 0.11 -0.01 0.00 0.02 0.00 0.00 0.00 31 6 -0.02 0.10 -0.05 0.00 0.02 -0.01 0.00 0.00 0.00 32 1 0.19 -0.37 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 33 1 0.28 -0.19 -0.26 0.04 -0.03 -0.04 0.00 0.00 0.00 34 1 0.06 -0.09 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 35 1 0.19 -0.40 0.01 0.03 -0.07 0.00 0.00 0.00 0.00 36 1 0.29 -0.21 -0.26 0.04 -0.03 -0.04 0.00 0.00 0.00 37 1 -0.03 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 1640.2980 1663.0104 1748.5103 Red. masses -- 5.2670 5.5273 9.6656 Frc consts -- 8.3495 9.0065 17.4107 IR Inten -- 1.4634 4.2430 246.0952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.02 0.02 0.01 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 -0.02 0.01 4 1 -0.01 0.00 -0.03 -0.03 -0.02 -0.01 0.00 0.01 0.00 5 1 0.00 0.04 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 6 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.01 0.00 0.00 0.00 0.01 -0.05 -0.03 0.10 9 1 0.00 -0.01 0.01 0.01 0.00 0.00 0.05 0.03 0.01 10 1 -0.01 0.01 0.00 0.00 0.00 -0.01 0.05 -0.03 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.66 -0.09 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.10 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.09 0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.06 0.11 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.10 -0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.08 -0.08 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.10 0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.39 0.05 23 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.19 -0.06 -0.03 24 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.21 -0.02 0.12 25 1 0.00 0.01 -0.01 0.03 0.01 0.03 -0.07 -0.01 0.01 26 6 0.08 0.16 -0.22 0.12 -0.15 -0.06 0.00 0.00 0.00 27 6 -0.11 -0.03 0.17 -0.19 0.17 0.15 0.00 0.00 0.00 28 6 0.02 0.17 -0.14 0.14 -0.25 -0.03 0.00 0.00 0.00 29 6 -0.10 -0.20 0.28 -0.08 0.11 0.04 0.00 0.00 0.00 30 6 0.10 0.06 -0.18 0.18 -0.16 -0.15 0.00 0.00 0.00 31 6 0.01 -0.17 0.11 -0.15 0.26 0.03 0.00 0.00 0.00 32 1 -0.16 0.24 0.06 0.10 -0.36 0.10 0.00 0.00 0.00 33 1 -0.12 0.20 0.03 -0.22 0.06 0.27 0.00 0.00 0.00 34 1 0.14 0.28 -0.39 -0.09 0.12 0.06 0.00 0.00 0.00 35 1 0.16 -0.15 -0.12 -0.08 0.33 -0.10 0.00 0.00 0.00 36 1 0.19 -0.21 -0.14 0.25 -0.08 -0.31 0.00 0.00 0.00 37 1 -0.13 0.19 0.04 -0.01 -0.01 0.00 0.01 0.01 0.00 85 86 87 A A A Frequencies -- 3014.2369 3020.6118 3029.7911 Red. masses -- 1.0834 1.0420 1.0618 Frc consts -- 5.7998 5.6014 5.7429 IR Inten -- 19.7303 30.2709 14.6141 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 -0.02 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 9 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.03 0.02 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 11 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.05 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 15 1 0.00 0.00 0.00 0.02 -0.11 0.02 0.02 -0.08 0.02 16 1 0.00 0.00 0.00 0.16 0.10 -0.27 0.13 0.08 -0.21 17 1 0.00 0.00 0.00 0.07 0.15 0.22 0.05 0.11 0.17 18 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.00 -0.01 0.00 19 1 0.00 0.00 0.00 0.19 0.00 0.03 -0.05 0.00 -0.01 20 1 0.00 0.00 0.00 -0.11 -0.30 -0.43 0.01 0.04 0.05 21 1 0.00 0.00 0.00 -0.31 -0.25 0.56 0.04 0.03 -0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.05 -0.14 0.00 0.01 -0.04 0.09 -0.30 0.78 24 1 -0.02 0.03 0.04 -0.01 0.02 0.02 0.14 -0.25 -0.25 25 1 0.04 -0.06 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 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 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.23 -0.25 0.91 0.00 0.00 -0.01 -0.03 -0.04 0.13 88 89 90 A A A Frequencies -- 3030.4007 3051.6378 3056.2402 Red. masses -- 1.0445 1.0397 1.0429 Frc consts -- 5.6516 5.7046 5.7395 IR Inten -- 115.1186 17.0813 15.4209 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 0.01 2 6 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.01 0.02 0.01 3 1 -0.01 0.00 0.00 0.40 -0.05 0.29 -0.20 0.02 -0.15 4 1 0.00 0.00 0.00 -0.37 0.40 0.23 0.18 -0.20 -0.12 5 1 0.00 0.00 0.00 0.13 0.13 -0.40 -0.06 -0.06 0.18 6 6 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 0.02 0.01 7 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 -0.04 8 1 0.01 0.00 0.00 0.12 -0.02 0.04 0.30 -0.05 0.11 9 1 -0.01 0.02 0.01 -0.12 0.19 0.14 -0.30 0.46 0.35 10 1 -0.01 -0.02 0.00 -0.10 -0.18 0.02 -0.22 -0.38 0.03 11 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.20 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.31 -0.19 0.51 0.00 0.00 0.00 0.01 0.00 -0.01 17 1 -0.13 -0.26 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.08 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.14 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.15 -0.13 0.28 0.00 0.00 0.00 0.01 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.03 -0.12 0.30 0.00 0.00 0.00 0.00 0.01 -0.02 24 1 0.05 -0.09 -0.09 -0.02 0.04 0.04 -0.02 0.04 0.04 25 1 0.01 -0.01 -0.01 0.13 -0.18 -0.12 0.14 -0.20 -0.14 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 37 1 -0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.02 -0.06 91 92 93 A A A Frequencies -- 3060.5036 3062.1303 3073.8643 Red. masses -- 1.0769 1.1019 1.1039 Frc consts -- 5.9431 6.0874 6.1455 IR Inten -- 4.8404 52.4106 30.4282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 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 0.00 0.00 0.00 3 1 0.06 -0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.00 4 1 -0.03 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.03 -0.09 0.01 0.01 -0.02 0.00 0.00 0.00 6 6 0.03 -0.05 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.17 -0.02 0.06 0.04 0.00 0.01 0.00 0.00 0.00 9 1 -0.09 0.14 0.11 -0.02 0.03 0.02 0.00 0.00 0.00 10 1 -0.15 -0.25 0.02 -0.03 -0.06 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 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 -0.01 0.01 -0.01 -0.09 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 16 1 0.01 0.01 -0.01 -0.04 -0.02 0.05 -0.31 -0.21 0.49 17 1 -0.01 -0.01 -0.02 0.03 0.06 0.08 0.21 0.43 0.60 18 6 0.00 0.00 0.02 0.01 -0.02 -0.09 0.00 0.00 0.01 19 1 0.00 0.00 0.00 -0.04 0.00 -0.03 0.00 0.00 0.01 20 1 -0.04 -0.09 -0.12 0.18 0.44 0.60 -0.03 -0.05 -0.08 21 1 0.05 0.04 -0.08 -0.28 -0.23 0.47 0.04 0.03 -0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.05 -0.12 0.00 0.01 -0.02 0.00 0.00 0.00 24 1 0.11 -0.20 -0.18 0.01 -0.02 -0.02 0.00 -0.01 0.00 25 1 -0.42 0.59 0.39 -0.09 0.12 0.08 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 -0.01 0.06 0.00 0.00 0.01 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 3082.4212 3116.6885 3118.1115 Red. masses -- 1.0948 1.1021 1.1010 Frc consts -- 6.1289 6.3074 6.3071 IR Inten -- 17.4050 36.0189 42.5974 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 -0.08 0.04 0.01 -0.01 0.01 -0.03 3 1 0.01 0.00 0.01 0.51 -0.05 0.39 0.20 -0.02 0.14 4 1 0.02 -0.02 -0.01 0.44 -0.49 -0.28 -0.01 0.02 0.00 5 1 0.01 0.01 -0.03 0.05 0.09 -0.22 -0.08 -0.08 0.22 6 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 7 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.08 -0.02 8 1 0.04 0.00 0.02 -0.02 0.00 -0.01 -0.05 -0.01 -0.03 9 1 0.01 -0.01 -0.01 0.03 -0.04 -0.03 -0.28 0.40 0.32 10 1 -0.05 -0.09 0.01 -0.03 -0.04 0.01 0.36 0.60 -0.06 11 6 0.02 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 1 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.05 -0.15 0.33 0.00 0.00 0.00 0.00 -0.01 0.02 24 1 -0.32 0.60 0.53 0.01 -0.02 -0.01 -0.02 0.03 0.03 25 1 -0.16 0.22 0.15 0.03 -0.04 -0.03 -0.07 0.10 0.07 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 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 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.02 37 1 -0.01 -0.01 0.03 0.01 0.01 -0.02 -0.01 -0.01 0.03 97 98 99 A A A Frequencies -- 3128.3765 3146.2276 3169.9318 Red. masses -- 1.1003 1.0995 1.0863 Frc consts -- 6.3445 6.4122 6.4313 IR Inten -- 26.5101 15.2021 11.4754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.37 -0.04 0.25 -0.02 0.00 -0.01 0.00 0.00 0.00 4 1 -0.11 0.12 0.05 0.01 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.24 -0.25 0.71 0.02 0.02 -0.05 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.03 0.00 -0.09 0.00 -0.01 0.00 0.00 0.00 8 1 0.09 -0.01 0.04 0.84 -0.13 0.34 0.00 0.00 0.00 9 1 0.10 -0.15 -0.12 0.10 -0.17 -0.14 0.00 0.00 0.00 10 1 -0.13 -0.22 0.02 0.14 0.27 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.06 32 1 0.01 0.00 -0.01 0.00 0.00 0.01 -0.44 -0.10 0.71 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.40 -0.25 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.14 -0.06 35 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.07 -0.02 0.10 36 1 0.00 0.03 -0.02 0.00 -0.02 0.01 0.00 0.03 -0.02 37 1 -0.02 -0.02 0.07 0.00 0.00 -0.01 -0.01 0.00 0.02 100 101 102 A A A Frequencies -- 3181.3174 3190.6428 3193.7119 Red. masses -- 1.0865 1.0914 1.0945 Frc consts -- 6.4786 6.5461 6.5772 IR Inten -- 0.3435 27.8609 1.5419 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 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.72 -0.12 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.03 -0.10 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.07 0.11 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.61 -0.01 0.09 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.07 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 28 6 0.03 0.01 -0.05 -0.02 -0.01 0.04 0.00 0.00 0.00 29 6 -0.03 0.03 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 30 6 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.00 0.00 31 6 -0.02 0.00 0.03 -0.02 0.00 0.03 0.00 0.00 0.00 32 1 0.19 0.04 -0.30 0.19 0.04 -0.30 0.00 0.00 0.00 33 1 -0.01 0.18 -0.11 -0.04 0.57 -0.34 0.00 0.00 0.00 34 1 0.32 -0.40 -0.18 0.17 -0.22 -0.09 0.00 0.00 0.00 35 1 -0.37 -0.09 0.57 0.28 0.07 -0.43 0.00 0.00 0.00 36 1 -0.01 0.22 -0.13 0.01 -0.23 0.14 0.00 0.00 0.00 37 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 3195.1243 3203.0894 3211.2859 Red. masses -- 1.0933 1.0938 1.0956 Frc consts -- 6.5758 6.6120 6.6565 IR Inten -- 11.2389 38.1475 12.6571 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 0.00 0.01 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 -0.01 -0.01 0.03 -0.01 -0.01 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.13 -0.59 0.10 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.06 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.75 -0.01 0.11 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.06 0.09 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.04 0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 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 0.04 -0.03 0.00 0.06 -0.03 28 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 -0.04 29 6 0.00 0.00 0.00 -0.03 0.04 0.02 0.02 -0.03 -0.01 30 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 -0.02 0.01 31 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 32 1 0.00 0.00 0.00 -0.08 -0.02 0.13 0.04 0.01 -0.06 33 1 0.00 0.00 0.00 0.02 -0.41 0.25 -0.01 0.19 -0.12 34 1 0.00 0.00 0.00 0.38 -0.47 -0.21 -0.24 0.30 0.13 35 1 0.00 0.00 0.00 0.04 0.01 -0.07 -0.26 -0.06 0.40 36 1 0.00 0.00 0.00 0.02 -0.48 0.29 0.03 -0.63 0.37 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Molecular mass: 219.16231 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2178.410269 6278.594114 7523.829118 X 0.999720 0.023663 -0.000604 Y -0.023666 0.999698 -0.006653 Z 0.000446 0.006665 0.999978 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03976 0.01380 0.01151 Rotational constants (GHZ): 0.82847 0.28744 0.23987 Zero-point vibrational energy 858423.1 (Joules/Mol) 205.16805 (Kcal/Mol) Warning -- explicit consideration of 26 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.14 56.05 63.58 73.67 92.78 (Kelvin) 149.88 185.04 203.63 220.23 304.36 327.81 338.26 342.56 356.39 388.51 424.87 470.13 551.93 563.82 607.38 636.78 673.47 789.67 797.74 831.38 886.47 911.15 935.13 1035.79 1068.45 1131.95 1160.73 1232.19 1241.07 1315.31 1332.84 1357.02 1393.68 1421.16 1429.64 1447.79 1464.60 1501.15 1525.53 1550.42 1566.48 1567.60 1621.30 1639.43 1644.56 1658.92 1684.74 1708.21 1715.83 1754.42 1765.27 1827.29 1857.79 1861.46 1906.27 1938.40 1964.87 1984.89 2016.99 2032.00 2065.80 2072.50 2078.71 2093.02 2138.94 2158.63 2162.96 2179.81 2192.86 2201.74 2202.40 2205.82 2207.43 2224.41 2232.39 2252.92 2360.02 2392.70 2515.71 4336.81 4345.98 4359.19 4360.07 4390.62 4397.24 4403.38 4405.72 4422.60 4434.91 4484.21 4486.26 4501.03 4526.71 4560.82 4577.20 4590.62 4595.03 4597.07 4608.53 4620.32 Zero-point correction= 0.326956 (Hartree/Particle) Thermal correction to Energy= 0.344285 Thermal correction to Enthalpy= 0.345230 Thermal correction to Gibbs Free Energy= 0.280328 Sum of electronic and zero-point Energies= -675.803718 Sum of electronic and thermal Energies= -675.786389 Sum of electronic and thermal Enthalpies= -675.785444 Sum of electronic and thermal Free Energies= -675.850346 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 216.042 64.172 136.597 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.057 Rotational 0.889 2.981 32.998 Vibrational 214.265 58.211 61.542 Vibration 1 0.593 1.985 6.128 Vibration 2 0.594 1.981 5.312 Vibration 3 0.595 1.980 5.062 Vibration 4 0.595 1.977 4.770 Vibration 5 0.597 1.971 4.315 Vibration 6 0.605 1.946 3.375 Vibration 7 0.611 1.925 2.967 Vibration 8 0.615 1.912 2.783 Vibration 9 0.619 1.899 2.634 Vibration 10 0.643 1.823 2.030 Vibration 11 0.651 1.799 1.896 Vibration 12 0.655 1.787 1.840 Vibration 13 0.656 1.782 1.817 Vibration 14 0.661 1.767 1.747 Vibration 15 0.674 1.728 1.596 Vibration 16 0.690 1.683 1.443 Vibration 17 0.710 1.622 1.276 Vibration 18 0.753 1.505 1.025 Vibration 19 0.759 1.488 0.993 Vibration 20 0.784 1.422 0.885 Vibration 21 0.802 1.377 0.819 Vibration 22 0.825 1.321 0.743 Vibration 23 0.904 1.142 0.547 Vibration 24 0.910 1.130 0.535 Vibration 25 0.934 1.079 0.489 Vibration 26 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.114358-128 -128.941732 -296.899310 Total V=0 0.280100D+22 21.447313 49.384263 Vib (Bot) 0.246943-143 -143.607403 -330.668265 Vib (Bot) 1 0.802257D+01 0.904314 2.082259 Vib (Bot) 2 0.531172D+01 0.725236 1.669917 Vib (Bot) 3 0.468048D+01 0.670290 1.543400 Vib (Bot) 4 0.403703D+01 0.606062 1.395510 Vib (Bot) 5 0.320046D+01 0.505212 1.163294 Vib (Bot) 6 0.196845D+01 0.294125 0.677248 Vib (Bot) 7 0.158572D+01 0.200226 0.461036 Vib (Bot) 8 0.143612D+01 0.157190 0.361942 Vib (Bot) 9 0.132354D+01 0.121738 0.280312 Vib (Bot) 10 0.938322D+00 -0.027648 -0.063662 Vib (Bot) 11 0.865272D+00 -0.062848 -0.144712 Vib (Bot) 12 0.835878D+00 -0.077857 -0.179272 Vib (Bot) 13 0.824259D+00 -0.083937 -0.193271 Vib (Bot) 14 0.788779D+00 -0.103044 -0.237269 Vib (Bot) 15 0.715703D+00 -0.145267 -0.334490 Vib (Bot) 16 0.645707D+00 -0.189965 -0.437410 Vib (Bot) 17 0.572955D+00 -0.241880 -0.556949 Vib (Bot) 18 0.470131D+00 -0.327781 -0.754743 Vib (Bot) 19 0.457514D+00 -0.339596 -0.781949 Vib (Bot) 20 0.415252D+00 -0.381688 -0.878870 Vib (Bot) 21 0.389786D+00 -0.409173 -0.942156 Vib (Bot) 22 0.360933D+00 -0.442574 -1.019064 Vib (Bot) 23 0.286248D+00 -0.543257 -1.250895 Vib (Bot) 24 0.281827D+00 -0.550017 -1.266462 Vib (Bot) 25 0.264279D+00 -0.577937 -1.330750 Vib (Bot) 26 0.238322D+00 -0.622836 -1.434134 Vib (V=0) 0.604842D+07 6.781642 15.615308 Vib (V=0) 1 0.853814D+01 0.931363 2.144543 Vib (V=0) 2 0.583521D+01 0.766056 1.763910 Vib (V=0) 3 0.520711D+01 0.716597 1.650025 Vib (V=0) 4 0.456788D+01 0.659715 1.519049 Vib (V=0) 5 0.373928D+01 0.572788 1.318893 Vib (V=0) 6 0.253096D+01 0.403286 0.928600 Vib (V=0) 7 0.216268D+01 0.334992 0.771347 Vib (V=0) 8 0.202067D+01 0.305495 0.703428 Vib (V=0) 9 0.191484D+01 0.282132 0.649633 Vib (V=0) 10 0.156323D+01 0.194022 0.446751 Vib (V=0) 11 0.149935D+01 0.175902 0.405030 Vib (V=0) 12 0.147401D+01 0.168500 0.387985 Vib (V=0) 13 0.146406D+01 0.165557 0.381210 Vib (V=0) 14 0.143390D+01 0.156519 0.360399 Vib (V=0) 15 0.137306D+01 0.137689 0.317040 Vib (V=0) 16 0.131666D+01 0.119474 0.275100 Vib (V=0) 17 0.126045D+01 0.100524 0.231465 Vib (V=0) 18 0.118631D+01 0.074199 0.170849 Vib (V=0) 19 0.117773D+01 0.071046 0.163589 Vib (V=0) 20 0.114995D+01 0.060679 0.139718 Vib (V=0) 21 0.113398D+01 0.054606 0.125736 Vib (V=0) 22 0.111666D+01 0.047922 0.110344 Vib (V=0) 23 0.107614D+01 0.031869 0.073381 Vib (V=0) 24 0.107396D+01 0.030987 0.071350 Vib (V=0) 25 0.106555D+01 0.027573 0.063488 Vib (V=0) 26 0.105389D+01 0.022796 0.052491 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.127528D+09 8.105604 18.663843 Rotational 0.363134D+07 6.560067 15.105112 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000727 0.000002781 -0.000004161 2 6 0.000012092 0.000007042 -0.000004204 3 1 0.000010560 0.000004184 -0.000009050 4 1 0.000011992 0.000006145 -0.000006688 5 1 0.000010429 0.000007000 -0.000003123 6 6 0.000016181 0.000007782 0.000004132 7 6 0.000002223 0.000000444 0.000003031 8 1 0.000003430 0.000008628 0.000007861 9 1 0.000002682 0.000006028 0.000007070 10 1 0.000006851 0.000007554 0.000005746 11 6 0.000003373 -0.000002939 0.000001000 12 6 -0.000006523 0.000002857 0.000004858 13 7 -0.000005190 -0.000004077 0.000005572 14 6 -0.000006307 -0.000002408 0.000008776 15 1 -0.000004302 0.000002170 0.000009070 16 1 -0.000009113 -0.000001992 0.000005698 17 1 -0.000008189 -0.000001761 0.000011338 18 6 -0.000009636 -0.000005637 0.000004680 19 1 -0.000008279 -0.000006006 0.000000107 20 1 -0.000011784 -0.000006491 0.000006358 21 1 -0.000010160 -0.000007631 0.000000299 22 8 0.000001856 0.000002034 0.000001982 23 1 -0.000000848 -0.000001885 -0.000003637 24 1 -0.000004248 -0.000000775 0.000001649 25 1 0.000004180 0.000002914 -0.000001023 26 6 0.000001137 -0.000001125 -0.000006195 27 6 0.000002594 0.000002487 -0.000000990 28 6 0.000002718 -0.000002015 -0.000002101 29 6 -0.000004048 -0.000004912 -0.000003025 30 6 -0.000004223 -0.000003528 -0.000006573 31 6 0.000001773 -0.000004383 -0.000008989 32 1 -0.000001256 -0.000004501 -0.000009176 33 1 -0.000005499 -0.000009115 -0.000009322 34 1 -0.000004811 -0.000005336 -0.000004789 35 1 0.000000205 0.000000949 0.000000659 36 1 0.000004633 0.000005166 0.000000636 37 1 0.000004779 0.000000354 -0.000007477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016181 RMS 0.000005859 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005587 RMS 0.000001057 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 --- 0.00014 0.00110 0.00192 0.00218 0.00294 Eigenvalues --- 0.00387 0.00480 0.00645 0.00682 0.01589 Eigenvalues --- 0.01627 0.01738 0.01751 0.02209 0.02395 Eigenvalues --- 0.02463 0.02659 0.02738 0.02846 0.03576 Eigenvalues --- 0.03843 0.04271 0.04362 0.04417 0.04597 Eigenvalues --- 0.04649 0.04743 0.04789 0.04954 0.05188 Eigenvalues --- 0.05193 0.05561 0.06357 0.06363 0.06585 Eigenvalues --- 0.06602 0.08175 0.11056 0.11702 0.11876 Eigenvalues --- 0.12161 0.12461 0.12511 0.12585 0.12919 Eigenvalues --- 0.13087 0.13467 0.13774 0.14296 0.14976 Eigenvalues --- 0.14994 0.16725 0.16786 0.17714 0.17833 Eigenvalues --- 0.18173 0.18380 0.19039 0.19152 0.19415 Eigenvalues --- 0.19634 0.19785 0.20896 0.21304 0.22065 Eigenvalues --- 0.22805 0.24156 0.27365 0.27960 0.28328 Eigenvalues --- 0.29456 0.29618 0.30986 0.32391 0.32473 Eigenvalues --- 0.32725 0.32732 0.32837 0.32917 0.33289 Eigenvalues --- 0.33633 0.33730 0.33814 0.33941 0.34070 Eigenvalues --- 0.34537 0.34866 0.35115 0.35481 0.35618 Eigenvalues --- 0.35894 0.35924 0.36152 0.36255 0.36628 Eigenvalues --- 0.37374 0.38628 0.41666 0.42010 0.46314 Eigenvalues --- 0.47019 0.47285 0.50282 0.51127 0.80969 Angle between quadratic step and forces= 77.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91007 0.00000 0.00000 0.00000 0.00000 2.91008 R2 2.95426 -0.00001 0.00000 -0.00003 -0.00003 2.95422 R3 2.88362 0.00000 0.00000 0.00000 0.00000 2.88362 R4 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 R5 2.07009 0.00000 0.00000 0.00000 0.00000 2.07008 R6 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R7 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 R8 2.90253 0.00000 0.00000 0.00002 0.00002 2.90255 R9 2.90932 0.00000 0.00000 0.00001 0.00001 2.90933 R10 2.07279 0.00000 0.00000 0.00000 0.00000 2.07278 R11 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R12 2.07192 0.00000 0.00000 -0.00001 -0.00001 2.07191 R13 2.06999 0.00000 0.00000 0.00000 0.00000 2.06999 R14 2.89826 0.00000 0.00000 0.00002 0.00002 2.89828 R15 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 R16 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 R17 2.60359 0.00000 0.00000 0.00000 0.00000 2.60358 R18 2.32282 0.00000 0.00000 0.00000 0.00000 2.32282 R19 2.75059 0.00000 0.00000 0.00000 0.00000 2.75059 R20 2.74443 0.00000 0.00000 0.00000 0.00000 2.74443 R21 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R22 2.07657 0.00000 0.00000 0.00000 0.00000 2.07658 R23 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 R24 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R25 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 R26 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 R27 2.65384 0.00000 0.00000 0.00000 0.00000 2.65384 R28 2.65159 0.00000 0.00000 0.00000 0.00000 2.65160 R29 2.63737 0.00000 0.00000 0.00000 0.00000 2.63737 R30 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R31 2.63777 0.00000 0.00000 0.00000 0.00000 2.63776 R32 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R33 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R34 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R35 2.63777 0.00000 0.00000 0.00000 0.00000 2.63776 R36 2.05457 0.00000 0.00000 0.00000 0.00000 2.05457 R37 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 A1 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A2 1.96024 0.00000 0.00000 0.00001 0.00001 1.96025 A3 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A4 1.99743 0.00000 0.00000 -0.00002 -0.00002 1.99741 A5 1.83496 0.00000 0.00000 0.00001 0.00001 1.83496 A6 1.85285 0.00000 0.00000 0.00000 0.00000 1.85285 A7 1.93070 0.00000 0.00000 0.00001 0.00001 1.93071 A8 1.92652 0.00000 0.00000 -0.00001 -0.00001 1.92651 A9 1.96498 0.00000 0.00000 -0.00001 -0.00001 1.96497 A10 1.88743 0.00000 0.00000 0.00001 0.00001 1.88744 A11 1.87504 0.00000 0.00000 0.00001 0.00001 1.87504 A12 1.87634 0.00000 0.00000 0.00000 0.00000 1.87633 A13 2.00411 0.00000 0.00000 0.00002 0.00002 2.00413 A14 1.93262 0.00000 0.00000 0.00002 0.00002 1.93264 A15 1.84987 0.00000 0.00000 0.00003 0.00003 1.84990 A16 1.93254 0.00000 0.00000 -0.00004 -0.00004 1.93250 A17 1.87125 0.00000 0.00000 -0.00002 -0.00002 1.87123 A18 1.86526 0.00000 0.00000 -0.00001 -0.00001 1.86525 A19 1.90920 0.00000 0.00000 -0.00002 -0.00002 1.90918 A20 1.94779 0.00000 0.00000 0.00000 0.00000 1.94779 A21 1.95104 0.00000 0.00000 0.00001 0.00001 1.95105 A22 1.89177 0.00000 0.00000 0.00002 0.00002 1.89179 A23 1.87668 0.00000 0.00000 -0.00001 -0.00001 1.87667 A24 1.88508 0.00000 0.00000 0.00000 0.00000 1.88508 A25 1.97432 0.00000 0.00000 -0.00001 -0.00001 1.97431 A26 1.91748 0.00000 0.00000 0.00001 0.00001 1.91749 A27 1.91384 0.00000 0.00000 0.00001 0.00001 1.91385 A28 1.88078 0.00000 0.00000 0.00000 0.00000 1.88077 A29 1.92527 0.00000 0.00000 -0.00001 -0.00001 1.92525 A30 1.84763 0.00000 0.00000 0.00001 0.00001 1.84764 A31 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 A32 2.11818 0.00000 0.00000 0.00001 0.00001 2.11819 A33 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11724 A34 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07774 A35 2.19545 0.00000 0.00000 0.00001 0.00001 2.19546 A36 2.00806 0.00000 0.00000 0.00000 0.00000 2.00806 A37 1.89300 0.00000 0.00000 0.00001 0.00001 1.89301 A38 1.93198 0.00000 0.00000 0.00002 0.00002 1.93199 A39 1.92548 0.00000 0.00000 -0.00002 -0.00002 1.92546 A40 1.90977 0.00000 0.00000 -0.00002 -0.00002 1.90975 A41 1.91514 0.00000 0.00000 0.00001 0.00001 1.91515 A42 1.88850 0.00000 0.00000 0.00000 0.00000 1.88850 A43 1.94749 0.00000 0.00000 0.00001 0.00001 1.94749 A44 1.92796 0.00000 0.00000 0.00001 0.00001 1.92797 A45 1.92972 0.00000 0.00000 0.00000 0.00000 1.92972 A46 1.88850 0.00000 0.00000 0.00000 0.00000 1.88850 A47 1.88822 0.00000 0.00000 -0.00001 -0.00001 1.88822 A48 1.87991 0.00000 0.00000 0.00000 0.00000 1.87991 A49 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A50 2.09436 0.00000 0.00000 0.00001 0.00001 2.09437 A51 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A52 2.11487 0.00000 0.00000 0.00000 0.00000 2.11487 A53 2.09113 0.00000 0.00000 -0.00001 -0.00001 2.09112 A54 2.07716 0.00000 0.00000 0.00001 0.00001 2.07717 A55 2.10090 0.00000 0.00000 -0.00001 -0.00001 2.10090 A56 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A57 2.09508 0.00000 0.00000 0.00001 0.00001 2.09509 A58 2.08185 0.00000 0.00000 0.00000 0.00000 2.08185 A59 2.10026 0.00000 0.00000 0.00001 0.00001 2.10027 A60 2.10105 0.00000 0.00000 -0.00001 -0.00001 2.10104 A61 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A62 2.09735 0.00000 0.00000 -0.00001 -0.00001 2.09734 A63 2.09035 0.00000 0.00000 0.00001 0.00001 2.09035 A64 2.12100 0.00000 0.00000 -0.00001 -0.00001 2.12099 A65 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A66 2.08337 0.00000 0.00000 0.00001 0.00001 2.08338 D1 -3.01138 0.00000 0.00000 -0.00005 -0.00005 -3.01144 D2 -0.92309 0.00000 0.00000 -0.00005 -0.00005 -0.92313 D3 1.17373 0.00000 0.00000 -0.00006 -0.00006 1.17367 D4 0.99930 0.00000 0.00000 -0.00004 -0.00004 0.99926 D5 3.08759 0.00000 0.00000 -0.00003 -0.00003 3.08756 D6 -1.09878 0.00000 0.00000 -0.00005 -0.00005 -1.09883 D7 -1.01914 0.00000 0.00000 -0.00005 -0.00005 -1.01918 D8 1.06916 0.00000 0.00000 -0.00004 -0.00004 1.06912 D9 -3.11721 0.00000 0.00000 -0.00006 -0.00006 -3.11727 D10 -1.10462 0.00000 0.00000 -0.00001 -0.00001 -1.10463 D11 2.97418 0.00000 0.00000 0.00000 0.00000 2.97418 D12 0.95749 0.00000 0.00000 -0.00001 -0.00001 0.95748 D13 1.14849 0.00000 0.00000 -0.00001 -0.00001 1.14847 D14 -1.05590 0.00000 0.00000 0.00001 0.00001 -1.05590 D15 -3.07259 0.00000 0.00000 -0.00001 -0.00001 -3.07260 D16 -3.10868 0.00000 0.00000 -0.00002 -0.00002 -3.10870 D17 0.97012 0.00000 0.00000 0.00000 0.00000 0.97012 D18 -1.04657 0.00000 0.00000 -0.00001 -0.00001 -1.04658 D19 0.87026 0.00000 0.00000 -0.00003 -0.00003 0.87022 D20 -2.26529 0.00000 0.00000 -0.00003 -0.00003 -2.26532 D21 -1.37808 0.00000 0.00000 -0.00003 -0.00003 -1.37811 D22 1.76956 0.00000 0.00000 -0.00002 -0.00002 1.76953 D23 2.88946 0.00000 0.00000 -0.00003 -0.00003 2.88943 D24 -0.24609 0.00000 0.00000 -0.00002 -0.00002 -0.24611 D25 3.04149 0.00000 0.00000 0.00000 0.00000 3.04149 D26 -1.14838 0.00000 0.00000 0.00001 0.00001 -1.14837 D27 0.96495 0.00000 0.00000 0.00002 0.00002 0.96496 D28 -1.03726 0.00000 0.00000 0.00001 0.00001 -1.03725 D29 1.05605 0.00000 0.00000 0.00002 0.00002 1.05607 D30 -3.11381 0.00000 0.00000 0.00003 0.00003 -3.11378 D31 0.99147 0.00000 0.00000 -0.00004 -0.00004 0.99144 D32 3.08479 0.00000 0.00000 -0.00003 -0.00003 3.08476 D33 -1.08507 0.00000 0.00000 -0.00002 -0.00002 -1.08509 D34 -2.78739 0.00000 0.00000 0.00003 0.00003 -2.78736 D35 -0.68500 0.00000 0.00000 0.00003 0.00003 -0.68497 D36 1.33874 0.00000 0.00000 0.00005 0.00005 1.33879 D37 1.25213 0.00000 0.00000 0.00002 0.00002 1.25215 D38 -2.92867 0.00000 0.00000 0.00001 0.00001 -2.92865 D39 -0.90492 0.00000 0.00000 0.00003 0.00003 -0.90489 D40 -0.78032 0.00000 0.00000 0.00007 0.00007 -0.78025 D41 1.32207 0.00000 0.00000 0.00007 0.00007 1.32214 D42 -2.93737 0.00000 0.00000 0.00009 0.00009 -2.93728 D43 -3.02700 0.00000 0.00000 0.00006 0.00006 -3.02693 D44 0.12735 0.00000 0.00000 0.00005 0.00005 0.12741 D45 1.13303 0.00000 0.00000 0.00006 0.00006 1.13309 D46 -1.99580 0.00000 0.00000 0.00005 0.00005 -1.99576 D47 -0.87625 0.00000 0.00000 0.00006 0.00006 -0.87619 D48 2.27810 0.00000 0.00000 0.00005 0.00005 2.27815 D49 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D50 -0.05313 0.00000 0.00000 -0.00001 -0.00001 -0.05314 D51 0.00444 0.00000 0.00000 0.00001 0.00001 0.00445 D52 3.07571 0.00000 0.00000 0.00000 0.00000 3.07571 D53 -0.07199 0.00000 0.00000 -0.00019 -0.00019 -0.07218 D54 2.02338 0.00000 0.00000 -0.00020 -0.00020 2.02318 D55 -2.17003 0.00000 0.00000 -0.00020 -0.00020 -2.17023 D56 3.13256 0.00000 0.00000 -0.00019 -0.00019 3.13238 D57 -1.05525 0.00000 0.00000 -0.00020 -0.00020 -1.05545 D58 1.03452 0.00000 0.00000 -0.00020 -0.00020 1.03432 D59 0.06256 0.00000 0.00000 -0.00014 -0.00014 0.06242 D60 2.16411 0.00000 0.00000 -0.00013 -0.00013 2.16398 D61 -2.03984 0.00000 0.00000 -0.00013 -0.00013 -2.03997 D62 3.13629 0.00000 0.00000 -0.00015 -0.00015 3.13614 D63 -1.04534 0.00000 0.00000 -0.00014 -0.00014 -1.04548 D64 1.03389 0.00000 0.00000 -0.00014 -0.00014 1.03375 D65 3.13653 0.00000 0.00000 0.00000 0.00000 3.13653 D66 -0.01218 0.00000 0.00000 0.00001 0.00001 -0.01217 D67 -0.01097 0.00000 0.00000 0.00000 0.00000 -0.01098 D68 3.12350 0.00000 0.00000 0.00000 0.00000 3.12350 D69 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13684 D70 0.01508 0.00000 0.00000 0.00000 0.00000 0.01508 D71 0.01051 0.00000 0.00000 0.00001 0.00001 0.01051 D72 -3.12075 0.00000 0.00000 0.00000 0.00000 -3.12075 D73 0.00410 0.00000 0.00000 -0.00001 -0.00001 0.00409 D74 3.14090 0.00000 0.00000 0.00001 0.00001 3.14090 D75 -3.13044 0.00000 0.00000 -0.00001 -0.00001 -3.13045 D76 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D77 0.00364 0.00000 0.00000 0.00001 0.00001 0.00365 D78 3.13712 0.00000 0.00000 0.00001 0.00001 3.13712 D79 -3.13314 0.00000 0.00000 0.00000 0.00000 -3.13314 D80 0.00034 0.00000 0.00000 0.00000 0.00000 0.00033 D81 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D82 3.12899 0.00000 0.00000 0.00000 0.00000 3.12899 D83 -3.13760 0.00000 0.00000 0.00000 0.00000 -3.13760 D84 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D85 -0.00311 0.00000 0.00000 -0.00001 -0.00001 -0.00311 D86 3.12812 0.00000 0.00000 0.00000 0.00000 3.12813 D87 -3.13626 0.00000 0.00000 -0.00001 -0.00001 -3.13627 D88 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000329 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.053623D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5399 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5633 -DE/DX = 0.0 ! ! R3 R(1,26) 1.5259 -DE/DX = 0.0 ! ! R4 R(1,37) 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0954 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0945 -DE/DX = 0.0 ! ! R8 R(6,7) 1.536 -DE/DX = 0.0 ! ! R9 R(6,11) 1.5395 -DE/DX = 0.0 ! ! R10 R(6,25) 1.0969 -DE/DX = 0.0 ! ! R11 R(7,8) 1.093 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0964 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0954 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5337 -DE/DX = 0.0 ! ! R15 R(11,23) 1.0997 -DE/DX = 0.0 ! ! R16 R(11,24) 1.0968 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3778 -DE/DX = 0.0 ! ! R18 R(12,22) 1.2292 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4555 -DE/DX = 0.0 ! ! R20 R(13,18) 1.4523 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0888 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0989 -DE/DX = 0.0 ! ! R23 R(14,17) 1.0981 -DE/DX = 0.0 ! ! R24 R(18,19) 1.0882 -DE/DX = 0.0 ! ! R25 R(18,20) 1.0988 -DE/DX = 0.0 ! ! R26 R(18,21) 1.0996 -DE/DX = 0.0 ! ! R27 R(26,27) 1.4044 -DE/DX = 0.0 ! ! R28 R(26,31) 1.4032 -DE/DX = 0.0 ! ! R29 R(27,28) 1.3956 -DE/DX = 0.0 ! ! R30 R(27,36) 1.0857 -DE/DX = 0.0 ! ! R31 R(28,29) 1.3958 -DE/DX = 0.0 ! ! R32 R(28,35) 1.0872 -DE/DX = 0.0 ! ! R33 R(29,30) 1.3951 -DE/DX = 0.0 ! ! R34 R(29,34) 1.0868 -DE/DX = 0.0 ! ! R35 R(30,31) 1.3958 -DE/DX = 0.0 ! ! R36 R(30,33) 1.0872 -DE/DX = 0.0 ! ! R37 R(31,32) 1.0882 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.768 -DE/DX = 0.0 ! ! A2 A(2,1,26) 112.3133 -DE/DX = 0.0 ! ! A3 A(2,1,37) 106.2332 -DE/DX = 0.0 ! ! A4 A(6,1,26) 114.4441 -DE/DX = 0.0 ! ! A5 A(6,1,37) 105.1352 -DE/DX = 0.0 ! ! A6 A(26,1,37) 106.1603 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6207 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.3816 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.5852 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.142 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.4318 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5062 -DE/DX = 0.0 ! ! A13 A(1,6,7) 114.8268 -DE/DX = 0.0 ! ! A14 A(1,6,11) 110.731 -DE/DX = 0.0 ! ! A15 A(1,6,25) 105.9897 -DE/DX = 0.0 ! ! A16 A(7,6,11) 110.7265 -DE/DX = 0.0 ! ! A17 A(7,6,25) 107.2148 -DE/DX = 0.0 ! ! A18 A(11,6,25) 106.8715 -DE/DX = 0.0 ! ! A19 A(6,7,8) 109.3893 -DE/DX = 0.0 ! ! A20 A(6,7,9) 111.5999 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.7862 -DE/DX = 0.0 ! ! A22 A(8,7,9) 108.3903 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.5256 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.007 -DE/DX = 0.0 ! ! A25 A(6,11,12) 113.1199 -DE/DX = 0.0 ! ! A26 A(6,11,23) 109.8635 -DE/DX = 0.0 ! ! A27 A(6,11,24) 109.655 -DE/DX = 0.0 ! ! A28 A(12,11,23) 107.7606 -DE/DX = 0.0 ! ! A29 A(12,11,24) 110.3097 -DE/DX = 0.0 ! ! A30 A(23,11,24) 105.8616 -DE/DX = 0.0 ! ! A31 A(11,12,13) 117.3235 -DE/DX = 0.0 ! ! A32 A(11,12,22) 121.3628 -DE/DX = 0.0 ! ! A33 A(13,12,22) 121.3096 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.046 -DE/DX = 0.0 ! ! A35 A(12,13,18) 125.79 -DE/DX = 0.0 ! ! A36 A(14,13,18) 115.0531 -DE/DX = 0.0 ! ! A37 A(13,14,15) 108.4612 -DE/DX = 0.0 ! ! A38 A(13,14,16) 110.6941 -DE/DX = 0.0 ! ! A39 A(13,14,17) 110.3219 -DE/DX = 0.0 ! ! A40 A(15,14,16) 109.4217 -DE/DX = 0.0 ! ! A41 A(15,14,17) 109.7296 -DE/DX = 0.0 ! ! A42 A(16,14,17) 108.2029 -DE/DX = 0.0 ! ! A43 A(13,18,19) 111.5827 -DE/DX = 0.0 ! ! A44 A(13,18,20) 110.4639 -DE/DX = 0.0 ! ! A45 A(13,18,21) 110.565 -DE/DX = 0.0 ! ! A46 A(19,18,20) 108.2033 -DE/DX = 0.0 ! ! A47 A(19,18,21) 108.1872 -DE/DX = 0.0 ! ! A48 A(20,18,21) 107.7109 -DE/DX = 0.0 ! ! A49 A(1,26,27) 122.4166 -DE/DX = 0.0 ! ! A50 A(1,26,31) 119.998 -DE/DX = 0.0 ! ! A51 A(27,26,31) 117.5845 -DE/DX = 0.0 ! ! A52 A(26,27,28) 121.173 -DE/DX = 0.0 ! ! A53 A(26,27,36) 119.813 -DE/DX = 0.0 ! ! A54 A(28,27,36) 119.0127 -DE/DX = 0.0 ! ! A55 A(27,28,29) 120.3729 -DE/DX = 0.0 ! ! A56 A(27,28,35) 119.5872 -DE/DX = 0.0 ! ! A57 A(29,28,35) 120.0393 -DE/DX = 0.0 ! ! A58 A(28,29,30) 119.281 -DE/DX = 0.0 ! ! A59 A(28,29,34) 120.3361 -DE/DX = 0.0 ! ! A60 A(30,29,34) 120.3812 -DE/DX = 0.0 ! ! A61 A(29,30,31) 120.0608 -DE/DX = 0.0 ! ! A62 A(29,30,33) 120.1693 -DE/DX = 0.0 ! ! A63 A(31,30,33) 119.7681 -DE/DX = 0.0 ! ! A64 A(26,31,30) 121.5244 -DE/DX = 0.0 ! ! A65 A(26,31,32) 119.1044 -DE/DX = 0.0 ! ! A66 A(30,31,32) 119.3686 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -172.5396 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -52.8889 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 67.2497 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 57.2554 -DE/DX = 0.0 ! ! D5 D(26,1,2,4) 176.906 -DE/DX = 0.0 ! ! D6 D(26,1,2,5) -62.9553 -DE/DX = 0.0 ! ! D7 D(37,1,2,3) -58.3922 -DE/DX = 0.0 ! ! D8 D(37,1,2,4) 61.2584 -DE/DX = 0.0 ! ! D9 D(37,1,2,5) -178.603 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -63.29 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) 170.4079 -DE/DX = 0.0 ! ! D12 D(2,1,6,25) 54.8601 -DE/DX = 0.0 ! ! D13 D(26,1,6,7) 65.8034 -DE/DX = 0.0 ! ! D14 D(26,1,6,11) -60.4987 -DE/DX = 0.0 ! ! D15 D(26,1,6,25) -176.0465 -DE/DX = 0.0 ! ! D16 D(37,1,6,7) -178.1143 -DE/DX = 0.0 ! ! D17 D(37,1,6,11) 55.5836 -DE/DX = 0.0 ! ! D18 D(37,1,6,25) -59.9642 -DE/DX = 0.0 ! ! D19 D(2,1,26,27) 49.862 -DE/DX = 0.0 ! ! D20 D(2,1,26,31) -129.7915 -DE/DX = 0.0 ! ! D21 D(6,1,26,27) -78.9584 -DE/DX = 0.0 ! ! D22 D(6,1,26,31) 101.388 -DE/DX = 0.0 ! ! D23 D(37,1,26,27) 165.5537 -DE/DX = 0.0 ! ! D24 D(37,1,26,31) -14.0999 -DE/DX = 0.0 ! ! D25 D(1,6,7,8) 174.2647 -DE/DX = 0.0 ! ! D26 D(1,6,7,9) -65.7973 -DE/DX = 0.0 ! ! D27 D(1,6,7,10) 55.2874 -DE/DX = 0.0 ! ! D28 D(11,6,7,8) -59.4308 -DE/DX = 0.0 ! ! D29 D(11,6,7,9) 60.5072 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -178.4082 -DE/DX = 0.0 ! ! D31 D(25,6,7,8) 56.8073 -DE/DX = 0.0 ! ! D32 D(25,6,7,9) 176.7453 -DE/DX = 0.0 ! ! D33 D(25,6,7,10) -62.17 -DE/DX = 0.0 ! ! D34 D(1,6,11,12) -159.7058 -DE/DX = 0.0 ! ! D35 D(1,6,11,23) -39.2478 -DE/DX = 0.0 ! ! D36 D(1,6,11,24) 76.7043 -DE/DX = 0.0 ! ! D37 D(7,6,11,12) 71.7418 -DE/DX = 0.0 ! ! D38 D(7,6,11,23) -167.8002 -DE/DX = 0.0 ! ! D39 D(7,6,11,24) -51.8481 -DE/DX = 0.0 ! ! D40 D(25,6,11,12) -44.7088 -DE/DX = 0.0 ! ! D41 D(25,6,11,23) 75.7492 -DE/DX = 0.0 ! ! D42 D(25,6,11,24) -168.2988 -DE/DX = 0.0 ! ! D43 D(6,11,12,13) -173.4342 -DE/DX = 0.0 ! ! D44 D(6,11,12,22) 7.2966 -DE/DX = 0.0 ! ! D45 D(23,11,12,13) 64.918 -DE/DX = 0.0 ! ! D46 D(23,11,12,22) -114.3512 -DE/DX = 0.0 ! ! D47 D(24,11,12,13) -50.2052 -DE/DX = 0.0 ! ! D48 D(24,11,12,22) 130.5257 -DE/DX = 0.0 ! ! D49 D(11,12,13,14) -179.015 -DE/DX = 0.0 ! ! D50 D(11,12,13,18) -3.0444 -DE/DX = 0.0 ! ! D51 D(22,12,13,14) 0.2546 -DE/DX = 0.0 ! ! D52 D(22,12,13,18) 176.2252 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) -4.1247 -DE/DX = 0.0 ! ! D54 D(12,13,14,16) 115.9313 -DE/DX = 0.0 ! ! D55 D(12,13,14,17) -124.3337 -DE/DX = 0.0 ! ! D56 D(18,13,14,15) 179.4827 -DE/DX = 0.0 ! ! D57 D(18,13,14,16) -60.4614 -DE/DX = 0.0 ! ! D58 D(18,13,14,17) 59.2737 -DE/DX = 0.0 ! ! D59 D(12,13,18,19) 3.5843 -DE/DX = 0.0 ! ! D60 D(12,13,18,20) 123.9946 -DE/DX = 0.0 ! ! D61 D(12,13,18,21) -116.8743 -DE/DX = 0.0 ! ! D62 D(14,13,18,19) 179.696 -DE/DX = 0.0 ! ! D63 D(14,13,18,20) -59.8937 -DE/DX = 0.0 ! ! D64 D(14,13,18,21) 59.2374 -DE/DX = 0.0 ! ! D65 D(1,26,27,28) 179.7097 -DE/DX = 0.0 ! ! D66 D(1,26,27,36) -0.698 -DE/DX = 0.0 ! ! D67 D(31,26,27,28) -0.6287 -DE/DX = 0.0 ! ! D68 D(31,26,27,36) 178.9635 -DE/DX = 0.0 ! ! D69 D(1,26,31,30) -179.728 -DE/DX = 0.0 ! ! D70 D(1,26,31,32) 0.8641 -DE/DX = 0.0 ! ! D71 D(27,26,31,30) 0.6019 -DE/DX = 0.0 ! ! D72 D(27,26,31,32) -178.806 -DE/DX = 0.0 ! ! D73 D(26,27,28,29) 0.2347 -DE/DX = 0.0 ! ! D74 D(26,27,28,35) 179.9601 -DE/DX = 0.0 ! ! D75 D(36,27,28,29) -179.3607 -DE/DX = 0.0 ! ! D76 D(36,27,28,35) 0.3647 -DE/DX = 0.0 ! ! D77 D(27,28,29,30) 0.2085 -DE/DX = 0.0 ! ! D78 D(27,28,29,34) 179.7435 -DE/DX = 0.0 ! ! D79 D(35,28,29,30) -179.5157 -DE/DX = 0.0 ! ! D80 D(35,28,29,34) 0.0193 -DE/DX = 0.0 ! ! D81 D(28,29,30,31) -0.2365 -DE/DX = 0.0 ! ! D82 D(28,29,30,33) 179.278 -DE/DX = 0.0 ! ! D83 D(34,29,30,31) -179.7713 -DE/DX = 0.0 ! ! D84 D(34,29,30,33) -0.2568 -DE/DX = 0.0 ! ! D85 D(29,30,31,26) -0.178 -DE/DX = 0.0 ! ! D86 D(29,30,31,32) 179.2283 -DE/DX = 0.0 ! ! D87 D(33,30,31,26) -179.6944 -DE/DX = 0.0 ! ! 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0.00000478,-0.00000035,0.00000748\\\@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 47 minutes 46.0 seconds. File lengths (MBytes): RWF= 343 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 13:03:22 2018.