Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112025/Gau-29389.inp" -scrdir="/scratch/webmo-13362/112025/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29390. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; -------- C13H18O2 -------- 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 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 10 B12 11 A11 6 D10 0 C 9 B13 8 A12 7 D11 0 C 14 B14 9 A13 8 D12 0 C 15 B15 14 A14 9 D13 0 H 16 B16 15 A15 14 D14 0 H 16 B17 15 A16 14 D15 0 H 16 B18 15 A17 14 D16 0 C 15 B19 14 A18 9 D17 0 H 20 B20 15 A19 14 D18 0 H 20 B21 15 A20 14 D19 0 H 20 B22 15 A21 14 D20 0 H 15 B23 14 A22 9 D21 0 H 14 B24 15 A23 16 D22 0 H 14 B25 15 A24 16 D23 0 H 8 B26 9 A25 10 D24 0 H 7 B27 8 A26 9 D25 0 C 1 B28 2 A27 3 D26 0 O 29 B29 1 A28 2 D27 0 H 30 B30 29 A29 1 D28 0 O 29 B31 1 A30 2 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.09 B12 1.09 B13 1.54 B14 1.54 B15 1.54 B16 1.09 B17 1.09 B18 1.09 B19 1.54 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.09 B26 1.09 B27 1.09 B28 1.54 B29 1.5 B30 1.05 B31 1.275 B32 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 A19 109.47122 A20 109.47122 A21 109.47122 A22 109.47122 A23 109.47122 A24 109.47122 A25 120. A26 120. A27 109.47122 A28 120. A29 120. A30 120. A31 109.47122 D1 120. D2 -120. D3 -180. D4 -60. D5 180. D6 0. D7 0. D8 0. D9 -180. D10 -180. D11 180. D12 0. D13 180. D14 180. D15 -60. D16 60. D17 -60. D18 -180. D19 -60. D20 60. D21 60. D22 60. D23 -60. D24 -180. D25 -180. D26 -60. D27 60. D28 180. D29 -120. D30 60. 18 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(1,29) 1.54 estimate D2E/DX2 ! ! R4 R(1,33) 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) 1.4245 estimate D2E/DX2 ! ! R9 R(6,11) 1.4245 estimate D2E/DX2 ! ! R10 R(7,8) 1.4245 estimate D2E/DX2 ! ! R11 R(7,28) 1.09 estimate D2E/DX2 ! ! R12 R(8,9) 1.4245 estimate D2E/DX2 ! ! R13 R(8,27) 1.09 estimate D2E/DX2 ! ! R14 R(9,10) 1.4245 estimate D2E/DX2 ! ! R15 R(9,14) 1.54 estimate D2E/DX2 ! ! R16 R(10,11) 1.4245 estimate D2E/DX2 ! ! R17 R(10,13) 1.09 estimate D2E/DX2 ! ! R18 R(11,12) 1.09 estimate D2E/DX2 ! ! R19 R(14,15) 1.54 estimate D2E/DX2 ! ! R20 R(14,25) 1.09 estimate D2E/DX2 ! ! R21 R(14,26) 1.09 estimate D2E/DX2 ! ! R22 R(15,16) 1.54 estimate D2E/DX2 ! ! R23 R(15,20) 1.54 estimate D2E/DX2 ! ! R24 R(15,24) 1.09 estimate D2E/DX2 ! ! R25 R(16,17) 1.09 estimate D2E/DX2 ! ! R26 R(16,18) 1.09 estimate D2E/DX2 ! ! R27 R(16,19) 1.09 estimate D2E/DX2 ! ! R28 R(20,21) 1.09 estimate D2E/DX2 ! ! R29 R(20,22) 1.09 estimate D2E/DX2 ! ! R30 R(20,23) 1.09 estimate D2E/DX2 ! ! R31 R(29,30) 1.5 estimate D2E/DX2 ! ! R32 R(29,32) 1.275 estimate D2E/DX2 ! ! R33 R(30,31) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,29) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,33) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,29) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,33) 109.4712 estimate D2E/DX2 ! ! A6 A(29,1,33) 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) 120.0 estimate D2E/DX2 ! ! A14 A(1,6,11) 120.0 estimate D2E/DX2 ! ! A15 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A16 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A17 A(6,7,28) 120.0 estimate D2E/DX2 ! ! A18 A(8,7,28) 120.0 estimate D2E/DX2 ! ! A19 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(7,8,27) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,27) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,14) 120.0 estimate D2E/DX2 ! ! A24 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A26 A(9,10,13) 120.0 estimate D2E/DX2 ! ! A27 A(11,10,13) 120.0 estimate D2E/DX2 ! ! A28 A(6,11,10) 120.0 estimate D2E/DX2 ! ! A29 A(6,11,12) 120.0 estimate D2E/DX2 ! ! A30 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A31 A(9,14,15) 109.4712 estimate D2E/DX2 ! ! A32 A(9,14,25) 109.4712 estimate D2E/DX2 ! ! A33 A(9,14,26) 109.4712 estimate D2E/DX2 ! ! A34 A(15,14,25) 109.4712 estimate D2E/DX2 ! ! A35 A(15,14,26) 109.4712 estimate D2E/DX2 ! ! A36 A(25,14,26) 109.4712 estimate D2E/DX2 ! ! A37 A(14,15,16) 109.4712 estimate D2E/DX2 ! ! A38 A(14,15,20) 109.4712 estimate D2E/DX2 ! ! A39 A(14,15,24) 109.4712 estimate D2E/DX2 ! ! A40 A(16,15,20) 109.4712 estimate D2E/DX2 ! ! A41 A(16,15,24) 109.4712 estimate D2E/DX2 ! ! A42 A(20,15,24) 109.4712 estimate D2E/DX2 ! ! A43 A(15,16,17) 109.4712 estimate D2E/DX2 ! ! A44 A(15,16,18) 109.4712 estimate D2E/DX2 ! ! A45 A(15,16,19) 109.4712 estimate D2E/DX2 ! ! A46 A(17,16,18) 109.4712 estimate D2E/DX2 ! ! A47 A(17,16,19) 109.4712 estimate D2E/DX2 ! ! A48 A(18,16,19) 109.4712 estimate D2E/DX2 ! ! A49 A(15,20,21) 109.4712 estimate D2E/DX2 ! ! A50 A(15,20,22) 109.4712 estimate D2E/DX2 ! ! A51 A(15,20,23) 109.4712 estimate D2E/DX2 ! ! A52 A(21,20,22) 109.4712 estimate D2E/DX2 ! ! A53 A(21,20,23) 109.4712 estimate D2E/DX2 ! ! A54 A(22,20,23) 109.4712 estimate D2E/DX2 ! ! A55 A(1,29,30) 120.0 estimate D2E/DX2 ! ! A56 A(1,29,32) 120.0 estimate D2E/DX2 ! ! A57 A(30,29,32) 120.0 estimate D2E/DX2 ! ! A58 A(29,30,31) 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(29,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(29,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(29,1,2,5) -180.0 estimate D2E/DX2 ! ! D7 D(33,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(33,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(33,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -60.0 estimate D2E/DX2 ! ! D11 D(2,1,6,11) 120.0 estimate D2E/DX2 ! ! D12 D(29,1,6,7) 180.0 estimate D2E/DX2 ! ! D13 D(29,1,6,11) 0.0 estimate D2E/DX2 ! ! D14 D(33,1,6,7) 60.0 estimate D2E/DX2 ! ! D15 D(33,1,6,11) -120.0 estimate D2E/DX2 ! ! D16 D(2,1,29,30) 60.0 estimate D2E/DX2 ! ! D17 D(2,1,29,32) -120.0 estimate D2E/DX2 ! ! D18 D(6,1,29,30) 180.0 estimate D2E/DX2 ! ! D19 D(6,1,29,32) 0.0 estimate D2E/DX2 ! ! D20 D(33,1,29,30) -60.0 estimate D2E/DX2 ! ! D21 D(33,1,29,32) 120.0 estimate D2E/DX2 ! ! D22 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D23 D(1,6,7,28) 0.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 0.0 estimate D2E/DX2 ! ! D25 D(11,6,7,28) 180.0 estimate D2E/DX2 ! ! D26 D(1,6,11,10) 180.0 estimate D2E/DX2 ! ! D27 D(1,6,11,12) 0.0 estimate D2E/DX2 ! ! D28 D(7,6,11,10) 0.0 estimate D2E/DX2 ! ! D29 D(7,6,11,12) 180.0 estimate D2E/DX2 ! ! D30 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,27) 180.0 estimate D2E/DX2 ! ! D32 D(28,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(28,7,8,27) 0.0 estimate D2E/DX2 ! ! D34 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D35 D(7,8,9,14) 180.0 estimate D2E/DX2 ! ! D36 D(27,8,9,10) 180.0 estimate D2E/DX2 ! ! D37 D(27,8,9,14) 0.0 estimate D2E/DX2 ! ! D38 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D39 D(8,9,10,13) 180.0 estimate D2E/DX2 ! ! D40 D(14,9,10,11) -180.0 estimate D2E/DX2 ! ! D41 D(14,9,10,13) 0.0 estimate D2E/DX2 ! ! D42 D(8,9,14,15) 0.0 estimate D2E/DX2 ! ! D43 D(8,9,14,25) 120.0 estimate D2E/DX2 ! ! D44 D(8,9,14,26) -120.0 estimate D2E/DX2 ! ! D45 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D46 D(10,9,14,25) -60.0 estimate D2E/DX2 ! ! D47 D(10,9,14,26) 60.0 estimate D2E/DX2 ! ! D48 D(9,10,11,6) 0.0 estimate D2E/DX2 ! ! D49 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D50 D(13,10,11,6) -180.0 estimate D2E/DX2 ! ! D51 D(13,10,11,12) 0.0 estimate D2E/DX2 ! ! D52 D(9,14,15,16) 180.0 estimate D2E/DX2 ! ! D53 D(9,14,15,20) -60.0 estimate D2E/DX2 ! ! D54 D(9,14,15,24) 60.0 estimate D2E/DX2 ! ! D55 D(25,14,15,16) 60.0 estimate D2E/DX2 ! ! D56 D(25,14,15,20) -180.0 estimate D2E/DX2 ! ! D57 D(25,14,15,24) -60.0 estimate D2E/DX2 ! ! D58 D(26,14,15,16) -60.0 estimate D2E/DX2 ! ! D59 D(26,14,15,20) 60.0 estimate D2E/DX2 ! ! D60 D(26,14,15,24) 180.0 estimate D2E/DX2 ! ! D61 D(14,15,16,17) 180.0 estimate D2E/DX2 ! ! D62 D(14,15,16,18) -60.0 estimate D2E/DX2 ! ! D63 D(14,15,16,19) 60.0 estimate D2E/DX2 ! ! D64 D(20,15,16,17) 60.0 estimate D2E/DX2 ! ! D65 D(20,15,16,18) 180.0 estimate D2E/DX2 ! ! D66 D(20,15,16,19) -60.0 estimate D2E/DX2 ! ! D67 D(24,15,16,17) -60.0 estimate D2E/DX2 ! ! D68 D(24,15,16,18) 60.0 estimate D2E/DX2 ! ! D69 D(24,15,16,19) 180.0 estimate D2E/DX2 ! ! D70 D(14,15,20,21) 180.0 estimate D2E/DX2 ! ! D71 D(14,15,20,22) -60.0 estimate D2E/DX2 ! ! D72 D(14,15,20,23) 60.0 estimate D2E/DX2 ! ! D73 D(16,15,20,21) -60.0 estimate D2E/DX2 ! ! D74 D(16,15,20,22) 60.0 estimate D2E/DX2 ! ! D75 D(16,15,20,23) -180.0 estimate D2E/DX2 ! ! D76 D(24,15,20,21) 60.0 estimate D2E/DX2 ! ! D77 D(24,15,20,22) 180.0 estimate D2E/DX2 ! ! D78 D(24,15,20,23) -60.0 estimate D2E/DX2 ! ! D79 D(1,29,30,31) 180.0 estimate D2E/DX2 ! ! D80 D(32,29,30,31) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 181 maximum allowed number of steps= 198. 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 -2.329051 -1.068375 -0.169200 8 6 0 -3.672082 -1.068375 -0.644034 9 6 0 -4.137989 0.000000 -1.463000 10 6 0 -3.260864 1.068375 -1.807133 11 6 0 -1.917833 1.068375 -1.332300 12 1 0 -1.246674 1.885875 -1.595624 13 1 0 -3.617367 1.885875 -2.433790 14 6 0 -5.589915 0.000000 -1.976333 15 6 0 -6.315878 -1.257405 -1.463000 16 6 0 -7.767804 -1.257405 -1.976333 17 1 0 -8.281635 -2.147386 -1.613000 18 1 0 -8.281635 -0.367423 -1.613000 19 1 0 -7.767804 -1.257405 -3.066333 20 6 0 -5.589915 -2.514809 -1.976333 21 1 0 -6.103746 -3.404791 -1.613000 22 1 0 -5.589915 -2.514809 -3.066333 23 1 0 -4.562253 -2.514809 -1.613000 24 1 0 -6.315878 -1.257405 -0.373000 25 1 0 -6.103746 0.889981 -1.613000 26 1 0 -5.589915 0.000000 -3.066333 27 1 0 -4.343241 -1.885875 -0.380710 28 1 0 -1.972548 -1.885875 0.457457 29 6 0 0.725963 1.257405 -0.513333 30 8 0 2.162048 1.494777 -0.150961 31 1 0 2.657023 2.352099 -0.500961 32 8 0 0.106331 2.096671 -1.246350 33 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 2.567982 3.080141 4.087094 3.380174 2.760841 8 C 3.878194 4.404045 5.451431 4.505418 4.061459 9 C 4.389000 5.112823 6.165724 5.025812 5.025812 10 C 3.878194 4.793533 5.770654 4.620127 5.014869 11 C 2.567982 3.615192 4.504074 3.531624 4.034316 12 H 2.767081 3.865599 4.579501 3.711006 4.526051 13 H 4.750285 5.694987 6.628986 5.425346 6.012317 14 C 5.929000 6.603919 7.670993 6.450621 6.450621 15 C 6.603919 7.105588 8.175625 7.043239 6.717957 16 C 8.113306 8.618842 9.695004 8.501953 8.234497 17 H 8.706234 9.118012 10.180318 9.051463 8.618842 18 H 8.445250 8.869153 9.958042 8.618842 8.542625 19 H 8.445250 9.118012 10.180318 9.051463 8.800722 20 C 6.440288 7.066542 8.072695 7.239547 6.592307 21 H 7.172871 7.667446 8.649519 7.877615 7.066542 22 H 6.853745 7.667446 8.649519 7.877615 7.287268 23 H 5.453456 6.089321 7.066542 6.351923 5.603069 24 H 6.450621 6.717957 7.790400 6.592170 6.243432 25 H 6.375700 6.927423 8.000853 6.603919 6.839592 26 H 6.375700 7.243304 8.275863 7.159349 7.159349 27 H 4.750285 5.109735 6.133512 5.252296 4.568702 28 H 2.767081 2.935876 3.827315 3.453084 2.282590 29 C 1.540000 2.514809 2.740870 2.740870 3.462461 30 O 2.632793 3.125406 2.782322 3.427278 4.131286 31 H 3.583727 4.093612 3.737354 4.239426 5.132838 32 O 2.441460 3.488708 3.894276 3.429462 4.384655 33 H 1.090000 2.163046 2.488748 3.059760 2.488748 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 C 2.849000 2.467306 1.424500 0.000000 10 C 2.467306 2.849000 2.467306 1.424500 0.000000 11 C 1.424500 2.467306 2.849000 2.467306 1.424500 12 H 2.184034 3.454536 3.939000 3.454536 2.184034 13 H 3.454536 3.939000 3.454536 2.184034 1.090000 14 C 4.389000 3.878194 2.567982 1.540000 2.567982 15 C 5.112823 4.195765 2.774184 2.514809 3.854969 16 C 6.603919 5.734239 4.311112 3.875582 5.074484 17 H 7.243304 6.219492 4.832301 4.669429 5.965479 18 H 6.927423 6.165156 4.762164 4.162607 5.225643 19 H 6.927423 6.165156 4.762164 4.162607 5.225643 20 C 5.058417 3.998892 2.746867 2.948875 4.276952 21 H 5.868671 4.668160 3.508664 3.934374 5.303666 22 H 5.474032 4.595518 3.411421 3.317082 4.455252 23 H 4.148213 3.027197 1.955370 2.554754 3.817134 24 H 5.025812 3.996506 2.664366 2.740870 4.098670 25 H 4.862177 4.490884 3.269104 2.163046 2.855081 26 H 4.862177 4.490884 3.269104 2.163046 2.855081 27 H 3.454536 2.184034 1.090000 2.184034 3.454536 28 H 2.184034 1.090000 2.184034 3.454536 3.939000 29 C 2.514809 3.854969 4.976860 5.112823 4.195765 30 O 3.927656 5.171078 6.391396 6.606532 5.686185 31 H 4.734552 6.055628 7.195671 7.254659 6.194790 32 O 2.713210 4.136285 4.965552 4.738905 3.565092 33 H 2.163046 2.855081 4.199105 4.862177 4.490884 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 2.184034 2.514500 0.000000 14 C 3.878194 4.750285 2.767081 0.000000 15 C 4.976860 5.966123 4.254950 1.540000 0.000000 16 C 6.328206 7.249157 5.226433 2.514809 1.540000 17 H 7.135677 8.109141 6.220634 3.462461 2.163046 18 H 6.529800 7.387038 5.244658 2.740870 2.163046 19 H 6.529800 7.387038 5.244658 2.740870 2.163046 20 C 5.170897 6.194732 4.844196 2.514809 1.540000 21 H 6.132689 7.182102 5.903128 3.462461 2.163046 22 H 5.415743 6.355529 4.863854 2.740870 2.163046 23 H 4.462170 5.509936 4.575208 2.740870 2.163046 24 H 5.066785 6.088665 4.626989 2.163046 1.090000 25 H 4.199105 4.958150 2.801353 1.090000 2.163046 26 H 4.199105 4.958150 2.801353 1.090000 2.163046 27 H 3.939000 5.029000 4.355242 2.767081 2.336156 28 H 3.454536 4.355242 5.029000 4.750285 4.790370 29 C 2.774184 2.336156 4.790370 6.603919 7.537483 30 O 4.268818 3.722821 6.226228 8.103041 9.009505 31 H 4.823730 4.080992 6.581882 8.701786 9.719412 32 O 2.272008 1.413170 3.914126 6.113602 7.248554 33 H 3.269104 3.510455 5.390637 6.375700 6.927423 16 17 18 19 20 16 C 0.000000 17 H 1.090000 0.000000 18 H 1.090000 1.779963 0.000000 19 H 1.090000 1.779963 1.779963 0.000000 20 C 2.514809 2.740870 3.462461 2.740870 0.000000 21 H 2.740870 2.514809 3.737486 3.080996 1.090000 22 H 2.740870 3.080996 3.737486 2.514810 1.090000 23 H 3.462461 3.737486 4.294772 3.737486 1.090000 24 H 2.163046 2.488748 2.488748 3.059760 2.163046 25 H 2.740870 3.737486 2.514809 3.080996 3.462461 26 H 2.740870 3.737486 3.080996 2.514809 2.740870 27 H 3.829963 4.134957 4.397179 4.397179 2.120323 28 H 6.316906 6.645281 6.811539 6.811539 4.405024 29 C 8.978235 9.692197 9.218793 9.218793 7.500685 30 O 10.464628 11.156766 10.708681 10.708681 8.916372 31 H 11.130240 11.880077 11.326370 11.326370 9.688937 32 O 8.589802 9.407679 8.750095 8.750095 7.365178 33 H 8.445250 8.972343 8.899154 8.719328 6.519014 21 22 23 24 25 21 H 0.000000 22 H 1.779963 0.000000 23 H 1.779963 1.779963 0.000000 24 H 2.488748 3.059760 2.488748 0.000000 25 H 4.294772 3.737486 3.737486 2.488748 0.000000 26 H 3.737486 2.514809 3.080996 3.059760 1.779963 27 H 2.631544 3.026934 1.400737 2.070346 3.510455 28 H 4.864226 5.089008 3.374748 4.466447 5.390637 29 C 8.342077 7.787023 6.588178 7.478735 6.927423 30 O 9.719397 9.201582 7.964331 8.916223 8.415859 31 H 10.541796 9.913622 8.777321 9.672530 8.951284 32 O 8.304551 7.551511 6.572356 7.297762 6.336844 33 H 7.188759 6.870370 5.474337 6.839592 6.965792 26 27 28 29 30 26 H 0.000000 27 H 3.510455 0.000000 28 H 5.390637 2.514500 0.000000 29 C 6.927423 5.966123 4.254950 0.000000 30 O 8.415859 7.334874 5.375301 1.500000 0.000000 31 H 8.951284 8.184044 6.349166 2.219797 1.050000 32 O 6.336844 6.033962 4.804724 1.275000 2.405852 33 H 6.734537 4.958150 2.801353 2.163046 2.906681 31 32 33 31 H 0.000000 32 O 2.669621 0.000000 33 H 3.888868 3.140998 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.666761 0.811323 0.235476 2 6 0 3.011035 1.744359 -0.940330 3 1 0 4.044033 2.079664 -0.847668 4 1 0 2.886703 1.205927 -1.879868 5 1 0 2.346044 2.607883 -0.925679 6 6 0 1.207296 0.337590 0.104559 7 6 0 0.147361 1.289274 0.098676 8 6 0 -1.202644 0.851071 -0.022422 9 6 0 -1.492714 -0.538816 -0.137636 10 6 0 -0.432778 -1.490500 -0.131753 11 6 0 0.917227 -1.052297 -0.010655 12 1 0 1.728269 -1.780507 -0.006153 13 1 0 -0.654734 -2.554015 -0.219913 14 6 0 -2.952179 -1.012549 -0.268553 15 6 0 -3.891707 0.207474 -0.247854 16 6 0 -5.351172 -0.266259 -0.378771 17 1 0 -6.016163 0.597265 -0.364120 18 1 0 -5.475505 -0.804691 -1.318309 19 1 0 -5.594846 -0.926654 0.453455 20 6 0 -3.716045 0.968195 1.079567 21 1 0 -4.381035 1.831718 1.094217 22 1 0 -3.959719 0.307799 1.911793 23 1 0 -2.683047 1.303500 1.172229 24 1 0 -3.648033 0.867870 -1.080080 25 1 0 -3.076511 -1.550981 -1.208091 26 1 0 -3.195853 -1.672945 0.563673 27 1 0 -2.013687 1.579281 -0.026924 28 1 0 0.369316 2.352789 0.186836 29 6 0 3.606290 -0.408701 0.214777 30 8 0 5.089437 -0.215167 0.328001 31 1 0 5.730024 -1.047002 0.313888 32 8 0 3.123471 -1.583288 0.101400 33 1 0 2.791094 1.349755 1.175014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7942487 0.2416803 0.2223106 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.5876361455 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.79D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 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) = -656.576649269 A.U. after 16 cycles NFock= 16 Conv=0.94D-08 -V/T= 2.0102 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19679 -19.15750 -10.35303 -10.22981 -10.19258 Alpha occ. eigenvalues -- -10.19143 -10.18652 -10.18565 -10.18005 -10.17775 Alpha occ. eigenvalues -- -10.17567 -10.17199 -10.16580 -10.15552 -10.15101 Alpha occ. eigenvalues -- -1.06057 -0.99326 -0.84101 -0.81620 -0.78640 Alpha occ. eigenvalues -- -0.72832 -0.72257 -0.67956 -0.67329 -0.65876 Alpha occ. eigenvalues -- -0.60188 -0.59015 -0.56038 -0.55263 -0.51589 Alpha occ. eigenvalues -- -0.49784 -0.49210 -0.45971 -0.45194 -0.43460 Alpha occ. eigenvalues -- -0.43323 -0.42378 -0.41182 -0.40520 -0.39749 Alpha occ. eigenvalues -- -0.39187 -0.38295 -0.37872 -0.37465 -0.36561 Alpha occ. eigenvalues -- -0.35567 -0.34373 -0.33177 -0.32891 -0.32132 Alpha occ. eigenvalues -- -0.31738 -0.31247 -0.29934 -0.23753 -0.22689 Alpha occ. eigenvalues -- -0.21924 Alpha virt. eigenvalues -- -0.03590 0.00333 0.01261 0.02737 0.09677 Alpha virt. eigenvalues -- 0.10132 0.12212 0.12707 0.13141 0.13843 Alpha virt. eigenvalues -- 0.14704 0.14944 0.15821 0.16219 0.16887 Alpha virt. eigenvalues -- 0.17373 0.17900 0.19094 0.19804 0.20897 Alpha virt. eigenvalues -- 0.21208 0.21905 0.22799 0.23740 0.24538 Alpha virt. eigenvalues -- 0.24848 0.25514 0.26269 0.27900 0.29035 Alpha virt. eigenvalues -- 0.33098 0.34379 0.36207 0.37200 0.41338 Alpha virt. eigenvalues -- 0.48973 0.49816 0.51051 0.51180 0.51739 Alpha virt. eigenvalues -- 0.53246 0.53893 0.54001 0.55412 0.57191 Alpha virt. eigenvalues -- 0.57600 0.58367 0.58834 0.59822 0.60586 Alpha virt. eigenvalues -- 0.61465 0.62419 0.62892 0.64685 0.66306 Alpha virt. eigenvalues -- 0.66392 0.68490 0.68989 0.71014 0.71977 Alpha virt. eigenvalues -- 0.72160 0.72693 0.75849 0.76102 0.77159 Alpha virt. eigenvalues -- 0.79076 0.80449 0.81367 0.82100 0.83687 Alpha virt. eigenvalues -- 0.84416 0.86263 0.87156 0.88715 0.88905 Alpha virt. eigenvalues -- 0.90260 0.90429 0.91140 0.91557 0.91970 Alpha virt. eigenvalues -- 0.92921 0.94571 0.94960 0.95396 0.96114 Alpha virt. eigenvalues -- 0.97351 0.97510 0.98993 0.99567 1.00750 Alpha virt. eigenvalues -- 1.01110 1.02472 1.04817 1.05338 1.08445 Alpha virt. eigenvalues -- 1.10662 1.12983 1.13944 1.16191 1.20116 Alpha virt. eigenvalues -- 1.20892 1.22973 1.24872 1.27660 1.28924 Alpha virt. eigenvalues -- 1.31609 1.37401 1.38974 1.40391 1.43388 Alpha virt. eigenvalues -- 1.43780 1.46644 1.49022 1.49734 1.51915 Alpha virt. eigenvalues -- 1.52542 1.53235 1.54637 1.57621 1.62282 Alpha virt. eigenvalues -- 1.66940 1.69117 1.71867 1.72020 1.74282 Alpha virt. eigenvalues -- 1.75417 1.76501 1.77827 1.78640 1.81246 Alpha virt. eigenvalues -- 1.81740 1.83612 1.84874 1.85065 1.85733 Alpha virt. eigenvalues -- 1.89647 1.91825 1.93958 1.96023 1.96720 Alpha virt. eigenvalues -- 1.98106 1.99013 2.00190 2.02909 2.03171 Alpha virt. eigenvalues -- 2.03632 2.06171 2.10092 2.10741 2.12418 Alpha virt. eigenvalues -- 2.13720 2.14608 2.16405 2.17349 2.19968 Alpha virt. eigenvalues -- 2.21902 2.23555 2.24656 2.26025 2.26979 Alpha virt. eigenvalues -- 2.28203 2.29988 2.31558 2.31901 2.35830 Alpha virt. eigenvalues -- 2.36939 2.39630 2.41573 2.43074 2.48137 Alpha virt. eigenvalues -- 2.50088 2.52329 2.53224 2.55357 2.60040 Alpha virt. eigenvalues -- 2.61671 2.63995 2.69478 2.71016 2.71664 Alpha virt. eigenvalues -- 2.76810 2.80021 2.81803 2.85247 2.86661 Alpha virt. eigenvalues -- 2.94310 2.95675 2.98385 3.11956 3.35883 Alpha virt. eigenvalues -- 3.79761 4.08287 4.10930 4.14728 4.18012 Alpha virt. eigenvalues -- 4.20400 4.22470 4.29941 4.30587 4.33867 Alpha virt. eigenvalues -- 4.37426 4.42031 4.55060 4.63335 4.74700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224557 0.334010 -0.029327 -0.035440 -0.031133 0.318649 2 C 0.334010 5.129460 0.357701 0.376336 0.375251 -0.053726 3 H -0.029327 0.357701 0.553632 -0.026309 -0.026127 0.005511 4 H -0.035440 0.376336 -0.026309 0.543337 -0.026751 -0.001740 5 H -0.031133 0.375251 -0.026127 -0.026751 0.543016 -0.006738 6 C 0.318649 -0.053726 0.005511 -0.001740 -0.006738 4.768270 7 C -0.053959 -0.003689 0.000238 -0.000175 0.003988 0.526059 8 C 0.005073 0.000216 0.000000 -0.000073 0.000031 -0.023028 9 C 0.000288 -0.000004 0.000000 -0.000013 0.000002 -0.024282 10 C 0.006815 -0.000132 0.000002 -0.000013 -0.000013 -0.038370 11 C -0.054129 -0.000766 -0.000040 0.001564 -0.000024 0.565240 12 H 0.000139 -0.000089 -0.000004 -0.000121 0.000027 -0.036043 13 H -0.000184 0.000002 0.000000 0.000001 0.000000 0.003896 14 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000341 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000011 16 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000055 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 23 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000099 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000010 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000038 27 H -0.000137 0.000003 0.000000 0.000000 0.000002 0.002824 28 H -0.006802 -0.000292 -0.000113 0.000071 0.003941 -0.047805 29 C 0.330537 -0.030288 -0.006384 -0.004661 0.003969 -0.035237 30 O -0.052615 0.001456 0.005111 -0.000095 0.000021 0.000749 31 H 0.004094 -0.000102 -0.000167 -0.000027 0.000005 -0.000085 32 O -0.058620 -0.000472 0.000057 0.000824 -0.000072 -0.002460 33 H 0.357673 -0.038244 -0.001816 0.005390 -0.004522 -0.032277 7 8 9 10 11 12 1 C -0.053959 0.005073 0.000288 0.006815 -0.054129 0.000139 2 C -0.003689 0.000216 -0.000004 -0.000132 -0.000766 -0.000089 3 H 0.000238 0.000000 0.000000 0.000002 -0.000040 -0.000004 4 H -0.000175 -0.000073 -0.000013 -0.000013 0.001564 -0.000121 5 H 0.003988 0.000031 0.000002 -0.000013 -0.000024 0.000027 6 C 0.526059 -0.023028 -0.024282 -0.038370 0.565240 -0.036043 7 C 5.033203 0.483570 -0.031797 -0.042609 -0.032759 0.003889 8 C 0.483570 5.050153 0.541974 -0.031494 -0.047035 0.000527 9 C -0.031797 0.541974 4.716172 0.517254 -0.015813 0.003671 10 C -0.042609 -0.031494 0.517254 5.081641 0.448163 -0.032223 11 C -0.032759 -0.047035 -0.015813 0.448163 5.096592 0.366149 12 H 0.003889 0.000527 0.003671 -0.032223 0.366149 0.490137 13 H 0.000544 0.004909 -0.052328 0.358028 -0.040550 -0.005320 14 C 0.007149 -0.067286 0.346484 -0.051687 0.005264 -0.000136 15 C 0.000308 0.003401 -0.043467 0.002987 -0.000142 0.000001 16 C -0.000014 0.000401 0.004329 -0.000132 0.000002 0.000000 17 H 0.000000 0.000005 -0.000137 0.000002 0.000000 0.000000 18 H 0.000000 0.000033 -0.000003 0.000002 0.000000 0.000000 19 H 0.000000 -0.000004 0.000128 -0.000004 0.000000 0.000000 20 C 0.001142 -0.039837 -0.012572 -0.000068 0.000008 0.000000 21 H -0.000056 -0.000166 0.000759 0.000008 -0.000001 0.000000 22 H -0.000063 0.001451 0.000292 -0.000005 0.000000 0.000000 23 H 0.003513 -0.005753 -0.001001 -0.000708 -0.000042 0.000000 24 H -0.000077 0.000688 -0.003544 0.000101 -0.000008 0.000000 25 H -0.000088 0.001856 -0.029257 -0.003792 -0.000026 0.000000 26 H -0.000190 0.000961 -0.027650 -0.003434 -0.000103 -0.000001 27 H -0.036526 0.363962 -0.047731 0.004172 0.000589 0.000011 28 H 0.346132 -0.036403 0.003384 0.000711 0.004855 -0.000162 29 C 0.003065 -0.000109 -0.000039 0.000353 0.002332 -0.012051 30 O -0.000028 0.000000 0.000000 0.000002 -0.000142 -0.000457 31 H 0.000001 0.000000 0.000000 0.000000 0.000033 0.000178 32 O 0.000474 -0.000032 -0.000091 0.003660 -0.131144 -0.034687 33 H -0.003773 -0.000069 0.000017 -0.000089 0.001646 -0.000399 13 14 15 16 17 18 1 C -0.000184 0.000001 0.000000 0.000000 0.000000 0.000000 2 C 0.000002 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 0.000001 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 0.003896 0.000341 -0.000011 0.000000 0.000000 0.000000 7 C 0.000544 0.007149 0.000308 -0.000014 0.000000 0.000000 8 C 0.004909 -0.067286 0.003401 0.000401 0.000005 0.000033 9 C -0.052328 0.346484 -0.043467 0.004329 -0.000137 -0.000003 10 C 0.358028 -0.051687 0.002987 -0.000132 0.000002 0.000002 11 C -0.040550 0.005264 -0.000142 0.000002 0.000000 0.000000 12 H -0.005320 -0.000136 0.000001 0.000000 0.000000 0.000000 13 H 0.615952 -0.006850 0.000096 -0.000002 0.000000 0.000000 14 C -0.006850 5.162179 0.380027 -0.051419 0.004972 -0.003859 15 C 0.000096 0.380027 4.897208 0.371746 -0.030172 -0.032253 16 C -0.000002 -0.051419 0.371746 5.104765 0.368052 0.369112 17 H 0.000000 0.004972 -0.030172 0.368052 0.580012 -0.028679 18 H 0.000000 -0.003859 -0.032253 0.369112 -0.028679 0.581821 19 H 0.000001 -0.006682 -0.032721 0.374943 -0.030057 -0.030509 20 C 0.000019 -0.049668 0.376958 -0.052143 -0.003713 0.005679 21 H 0.000000 0.005057 -0.033326 -0.004370 0.004565 -0.000015 22 H -0.000005 -0.007704 -0.033284 -0.004960 -0.000154 -0.000011 23 H -0.000001 -0.001609 -0.049266 0.005798 -0.000061 -0.000255 24 H 0.000004 -0.045455 0.380290 -0.040410 -0.002962 -0.003432 25 H 0.001983 0.359225 -0.033300 -0.004197 -0.000069 0.005046 26 H 0.002131 0.352409 -0.032275 -0.004297 -0.000052 -0.000466 27 H -0.000167 -0.010319 0.006040 -0.000393 0.000044 0.000026 28 H 0.000018 -0.000181 0.000025 0.000000 0.000000 0.000000 29 C 0.000022 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 0.000179 0.000001 0.000000 0.000000 0.000000 0.000000 33 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000001 0.000000 0.000000 0.000002 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 -0.000055 0.000001 0.000002 -0.000099 -0.000005 7 C 0.000000 0.001142 -0.000056 -0.000063 0.003513 -0.000077 8 C -0.000004 -0.039837 -0.000166 0.001451 -0.005753 0.000688 9 C 0.000128 -0.012572 0.000759 0.000292 -0.001001 -0.003544 10 C -0.000004 -0.000068 0.000008 -0.000005 -0.000708 0.000101 11 C 0.000000 0.000008 -0.000001 0.000000 -0.000042 -0.000008 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000001 0.000019 0.000000 -0.000005 -0.000001 0.000004 14 C -0.006682 -0.049668 0.005057 -0.007704 -0.001609 -0.045455 15 C -0.032721 0.376958 -0.033326 -0.033284 -0.049266 0.380290 16 C 0.374943 -0.052143 -0.004370 -0.004960 0.005798 -0.040410 17 H -0.030057 -0.003713 0.004565 -0.000154 -0.000061 -0.002962 18 H -0.030509 0.005679 -0.000015 -0.000011 -0.000255 -0.003432 19 H 0.576672 -0.006961 -0.000253 0.005216 -0.000019 0.005541 20 C -0.006961 5.210436 0.360184 0.366051 0.377642 -0.052823 21 H -0.000253 0.360184 0.591678 -0.027985 -0.027337 -0.003369 22 H 0.005216 0.366051 -0.027985 0.576855 -0.023886 0.005899 23 H -0.000019 0.377642 -0.027337 -0.023886 0.585355 -0.004318 24 H 0.005541 -0.052823 -0.003369 0.005899 -0.004318 0.624646 25 H -0.000316 0.006136 -0.000177 0.000016 -0.000027 -0.004661 26 H 0.005467 -0.007802 -0.000087 0.005568 -0.000487 0.006256 27 H 0.000018 -0.027302 0.003230 0.000618 -0.021174 0.003594 28 H 0.000000 0.000037 -0.000002 -0.000001 0.000197 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 -0.000137 -0.006802 0.330537 -0.052615 2 C 0.000000 0.000000 0.000003 -0.000292 -0.030288 0.001456 3 H 0.000000 0.000000 0.000000 -0.000113 -0.006384 0.005111 4 H 0.000000 0.000000 0.000000 0.000071 -0.004661 -0.000095 5 H 0.000000 0.000000 0.000002 0.003941 0.003969 0.000021 6 C 0.000010 0.000038 0.002824 -0.047805 -0.035237 0.000749 7 C -0.000088 -0.000190 -0.036526 0.346132 0.003065 -0.000028 8 C 0.001856 0.000961 0.363962 -0.036403 -0.000109 0.000000 9 C -0.029257 -0.027650 -0.047731 0.003384 -0.000039 0.000000 10 C -0.003792 -0.003434 0.004172 0.000711 0.000353 0.000002 11 C -0.000026 -0.000103 0.000589 0.004855 0.002332 -0.000142 12 H 0.000000 -0.000001 0.000011 -0.000162 -0.012051 -0.000457 13 H 0.001983 0.002131 -0.000167 0.000018 0.000022 0.000000 14 C 0.359225 0.352409 -0.010319 -0.000181 0.000000 0.000000 15 C -0.033300 -0.032275 0.006040 0.000025 0.000000 0.000000 16 C -0.004197 -0.004297 -0.000393 0.000000 0.000000 0.000000 17 H -0.000069 -0.000052 0.000044 0.000000 0.000000 0.000000 18 H 0.005046 -0.000466 0.000026 0.000000 0.000000 0.000000 19 H -0.000316 0.005467 0.000018 0.000000 0.000000 0.000000 20 C 0.006136 -0.007802 -0.027302 0.000037 0.000000 0.000000 21 H -0.000177 -0.000087 0.003230 -0.000002 0.000000 0.000000 22 H 0.000016 0.005568 0.000618 -0.000001 0.000000 0.000000 23 H -0.000027 -0.000487 -0.021174 0.000197 0.000000 0.000000 24 H -0.004661 0.006256 0.003594 0.000000 0.000000 0.000000 25 H 0.590974 -0.035152 -0.000148 0.000003 0.000000 0.000000 26 H -0.035152 0.593501 0.000385 0.000002 0.000000 0.000000 27 H -0.000148 0.000385 0.605248 -0.004246 0.000001 0.000000 28 H 0.000003 0.000002 -0.004246 0.617693 0.000150 0.000001 29 C 0.000000 0.000000 0.000001 0.000150 4.464960 0.217049 30 O 0.000000 0.000000 0.000000 0.000001 0.217049 8.320936 31 H 0.000000 0.000000 0.000000 0.000000 0.001213 0.203624 32 O 0.000000 0.000000 0.000000 0.000009 0.460276 -0.060426 33 H 0.000000 0.000000 -0.000002 0.001755 -0.030783 0.001368 31 32 33 1 C 0.004094 -0.058620 0.357673 2 C -0.000102 -0.000472 -0.038244 3 H -0.000167 0.000057 -0.001816 4 H -0.000027 0.000824 0.005390 5 H 0.000005 -0.000072 -0.004522 6 C -0.000085 -0.002460 -0.032277 7 C 0.000001 0.000474 -0.003773 8 C 0.000000 -0.000032 -0.000069 9 C 0.000000 -0.000091 0.000017 10 C 0.000000 0.003660 -0.000089 11 C 0.000033 -0.131144 0.001646 12 H 0.000178 -0.034687 -0.000399 13 H 0.000000 0.000179 0.000003 14 C 0.000000 0.000001 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000001 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 -0.000002 28 H 0.000000 0.000009 0.001755 29 C 0.001213 0.460276 -0.030783 30 O 0.203624 -0.060426 0.001368 31 H 0.374383 0.005019 -0.000141 32 O 0.005019 8.284697 0.001345 33 H -0.000141 0.001345 0.555447 Mulliken charges: 1 1 C -0.259491 2 C -0.446629 3 H 0.168037 4 H 0.167896 5 H 0.165131 6 C 0.110371 7 C -0.207473 8 C -0.207925 9 C 0.154974 10 C -0.219132 11 C -0.169711 12 H 0.256961 13 H 0.117619 14 C -0.320256 15 C -0.098870 16 C -0.436810 17 H 0.138403 18 H 0.137762 19 H 0.139539 20 C -0.451348 21 H 0.131664 22 H 0.136091 23 H 0.163535 24 H 0.134044 25 H 0.145964 26 H 0.145278 27 H 0.157377 28 H 0.117023 29 C 0.635624 30 O -0.636554 31 H 0.411973 32 O -0.468538 33 H 0.187469 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072022 2 C 0.054434 6 C 0.110371 7 C -0.090450 8 C -0.050547 9 C 0.154974 10 C -0.101513 11 C 0.087250 14 C -0.029013 15 C 0.035174 16 C -0.021106 20 C -0.020058 29 C 0.635624 30 O -0.224581 32 O -0.468538 Electronic spatial extent (au): = 4902.4672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4247 Y= 0.9206 Z= -0.0859 Tot= 1.6985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.3558 YY= -87.6218 ZZ= -92.4534 XY= -1.0789 XZ= 1.0851 YZ= -0.1653 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7879 YY= -1.4781 ZZ= -6.3098 XY= -1.0789 XZ= 1.0851 YZ= -0.1653 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 125.6131 YYY= -1.0419 ZZZ= -0.0151 XYY= 12.7853 XXY= -32.7549 XXZ= 0.9295 XZZ= 14.5481 YZZ= -3.9522 YYZ= 0.6680 XYZ= -0.1741 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4983.8683 YYYY= -726.2030 ZZZZ= -252.5481 XXXY= -287.3873 XXXZ= 27.4100 YYYX= -12.3911 YYYZ= 0.3707 ZZZX= 14.1489 ZZZY= -2.0821 XXYY= -986.7540 XXZZ= -950.2951 YYZZ= -170.3473 XXYZ= -23.9726 YYXZ= 8.6588 ZZXY= 0.3062 N-N= 9.645876361455D+02 E-N=-3.454948054082D+03 KE= 6.499779689366D+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 -0.001408606 0.015143618 0.003118333 2 6 0.009108804 -0.000823991 -0.002148392 3 1 0.001803296 -0.000166114 0.004474700 4 1 -0.001559366 0.000777782 0.002906341 5 1 -0.000602200 -0.000099391 0.002304689 6 6 -0.008882267 0.005367610 -0.013086198 7 6 -0.008722272 0.018046833 -0.013743711 8 6 0.031962783 0.027179318 0.013999692 9 6 0.003541381 0.008575155 -0.002713623 10 6 0.009563006 -0.031076811 0.021900483 11 6 -0.064439189 -0.020485359 -0.010124115 12 1 -0.042753939 -0.020438132 -0.002786658 13 1 0.000409689 -0.001504585 0.001164390 14 6 0.017610808 -0.015217928 0.022355922 15 6 -0.007979468 -0.000052089 -0.024512725 16 6 0.010558366 -0.000644180 0.010523973 17 1 -0.005715559 -0.001948374 -0.000961712 18 1 -0.005604027 0.002212190 -0.000751070 19 1 -0.003211572 -0.000079033 -0.003769539 20 6 -0.010621054 -0.002386465 -0.001589966 21 1 -0.001152005 -0.006252203 -0.001283071 22 1 -0.000257348 -0.002719643 -0.004623422 23 1 -0.012538618 -0.017936558 -0.023346829 24 1 -0.001543376 0.001381311 0.004861972 25 1 -0.002209066 0.005706956 -0.002014443 26 1 -0.001845546 0.002562857 -0.004934408 27 1 0.017463594 0.018914097 0.017196432 28 1 -0.001626015 0.000623648 -0.001343900 29 6 0.012269387 0.084014913 -0.054685757 30 8 -0.032873194 -0.000333398 -0.011244479 31 1 -0.047275045 -0.040357348 0.008349502 32 8 0.142182028 -0.026250547 0.067817507 33 1 0.006346589 -0.001734139 -0.001309918 ------------------------------------------------------------------- Cartesian Forces: Max 0.142182028 RMS 0.023985973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.209316672 RMS 0.042478665 Search for a local minimum. Step number 1 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00270 0.00369 0.01110 Eigenvalues --- 0.01202 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.03921 0.04356 Eigenvalues --- 0.04607 0.04607 0.04720 0.05011 0.05410 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.06016 0.08669 0.12376 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 0.16074 0.16074 Eigenvalues --- 0.16824 0.17916 0.21983 0.22000 0.22978 Eigenvalues --- 0.24000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.32377 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 --- 0.38396 0.38761 0.39877 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.74643 RFO step: Lambda=-4.56061995D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.17871116 RMS(Int)= 0.00844895 Iteration 2 RMS(Cart)= 0.01510171 RMS(Int)= 0.00026897 Iteration 3 RMS(Cart)= 0.00016083 RMS(Int)= 0.00026437 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00754 0.00000 0.00413 0.00413 2.91431 R2 2.91018 0.08949 0.00000 0.04900 0.04900 2.95918 R3 2.91018 0.04556 0.00000 0.02494 0.02494 2.93512 R4 2.05980 0.00484 0.00000 0.00244 0.00244 2.06225 R5 2.05980 0.00319 0.00000 0.00161 0.00161 2.06141 R6 2.05980 0.00234 0.00000 0.00118 0.00118 2.06098 R7 2.05980 0.00113 0.00000 0.00057 0.00057 2.06037 R8 2.69191 -0.01264 0.00000 -0.00575 -0.00572 2.68619 R9 2.69191 0.00185 0.00000 0.00106 0.00108 2.69300 R10 2.69191 -0.02631 0.00000 -0.01230 -0.01230 2.67962 R11 2.05980 -0.00177 0.00000 -0.00089 -0.00089 2.05891 R12 2.69191 -0.02542 0.00000 -0.01201 -0.01203 2.67988 R13 2.05980 -0.02078 0.00000 -0.01049 -0.01049 2.04931 R14 2.69191 -0.03102 0.00000 -0.01452 -0.01455 2.67736 R15 2.91018 0.03312 0.00000 0.01814 0.01814 2.92831 R16 2.69191 -0.01709 0.00000 -0.00785 -0.00786 2.68405 R17 2.05980 -0.00193 0.00000 -0.00098 -0.00098 2.05883 R18 2.05980 -0.04098 0.00000 -0.02068 -0.02068 2.03912 R19 2.91018 0.02600 0.00000 0.01424 0.01424 2.92441 R20 2.05980 0.00503 0.00000 0.00254 0.00254 2.06234 R21 2.05980 0.00493 0.00000 0.00249 0.00249 2.06229 R22 2.91018 0.00207 0.00000 0.00113 0.00113 2.91131 R23 2.91018 0.02262 0.00000 0.01239 0.01239 2.92257 R24 2.05980 0.00486 0.00000 0.00245 0.00245 2.06225 R25 2.05980 0.00396 0.00000 0.00200 0.00200 2.06180 R26 2.05980 0.00420 0.00000 0.00212 0.00212 2.06192 R27 2.05980 0.00377 0.00000 0.00190 0.00190 2.06170 R28 2.05980 0.00522 0.00000 0.00263 0.00263 2.06244 R29 2.05980 0.00463 0.00000 0.00233 0.00233 2.06214 R30 2.05980 -0.01960 0.00000 -0.00989 -0.00989 2.04991 R31 2.83459 -0.08387 0.00000 -0.04365 -0.04365 2.79094 R32 2.40940 -0.12537 0.00000 -0.04232 -0.04232 2.36709 R33 1.98421 -0.05802 0.00000 -0.02755 -0.02755 1.95666 A1 1.91063 -0.06990 0.00000 -0.04308 -0.04194 1.86869 A2 1.91063 -0.08045 0.00000 -0.05005 -0.04919 1.86144 A3 1.91063 0.04006 0.00000 0.01923 0.01773 1.92836 A4 1.91063 0.19014 0.00000 0.12824 0.12824 2.03887 A5 1.91063 -0.03972 0.00000 -0.02666 -0.02710 1.88354 A6 1.91063 -0.04012 0.00000 -0.02768 -0.02825 1.88238 A7 1.91063 0.00467 0.00000 0.00312 0.00312 1.91375 A8 1.91063 0.00199 0.00000 0.00130 0.00130 1.91193 A9 1.91063 0.00149 0.00000 0.00095 0.00095 1.91158 A10 1.91063 -0.00273 0.00000 -0.00173 -0.00174 1.90890 A11 1.91063 -0.00284 0.00000 -0.00185 -0.00185 1.90879 A12 1.91063 -0.00259 0.00000 -0.00179 -0.00179 1.90884 A13 2.09440 -0.14548 0.00000 -0.08361 -0.08364 2.01075 A14 2.09440 0.20932 0.00000 0.12034 0.12031 2.21471 A15 2.09440 -0.06384 0.00000 -0.03673 -0.03667 2.05772 A16 2.09440 0.04450 0.00000 0.02630 0.02634 2.12074 A17 2.09440 -0.02095 0.00000 -0.01229 -0.01231 2.08208 A18 2.09440 -0.02355 0.00000 -0.01401 -0.01403 2.08037 A19 2.09440 0.01157 0.00000 0.00610 0.00608 2.10048 A20 2.09440 -0.01982 0.00000 -0.01230 -0.01230 2.08210 A21 2.09440 0.00826 0.00000 0.00620 0.00620 2.10059 A22 2.09440 -0.04243 0.00000 -0.02524 -0.02530 2.06909 A23 2.09440 0.08915 0.00000 0.05168 0.05169 2.14609 A24 2.09440 -0.04672 0.00000 -0.02644 -0.02642 2.06798 A25 2.09440 0.03485 0.00000 0.02042 0.02038 2.11478 A26 2.09440 -0.01765 0.00000 -0.01036 -0.01034 2.08405 A27 2.09440 -0.01720 0.00000 -0.01006 -0.01004 2.08435 A28 2.09440 0.01536 0.00000 0.00915 0.00916 2.10356 A29 2.09440 0.01699 0.00000 0.01168 0.01167 2.10607 A30 2.09440 -0.03235 0.00000 -0.02083 -0.02084 2.07356 A31 1.91063 0.13673 0.00000 0.08313 0.08331 1.99394 A32 1.91063 -0.06461 0.00000 -0.04113 -0.04138 1.86925 A33 1.91063 -0.01639 0.00000 -0.00645 -0.00623 1.90440 A34 1.91063 -0.01618 0.00000 -0.00751 -0.00710 1.90353 A35 1.91063 -0.05543 0.00000 -0.03418 -0.03451 1.87612 A36 1.91063 0.01589 0.00000 0.00614 0.00554 1.91617 A37 1.91063 -0.00631 0.00000 -0.00500 -0.00484 1.90579 A38 1.91063 0.03432 0.00000 0.02285 0.02274 1.93337 A39 1.91063 -0.00994 0.00000 -0.00564 -0.00582 1.90481 A40 1.91063 -0.03502 0.00000 -0.02359 -0.02351 1.88713 A41 1.91063 0.00504 0.00000 0.00167 0.00168 1.91232 A42 1.91063 0.01191 0.00000 0.00971 0.00962 1.92026 A43 1.91063 0.00523 0.00000 0.00346 0.00345 1.91409 A44 1.91063 0.00477 0.00000 0.00315 0.00315 1.91378 A45 1.91063 0.00261 0.00000 0.00170 0.00170 1.91233 A46 1.91063 -0.00462 0.00000 -0.00300 -0.00301 1.90763 A47 1.91063 -0.00410 0.00000 -0.00272 -0.00272 1.90791 A48 1.91063 -0.00391 0.00000 -0.00260 -0.00260 1.90804 A49 1.91063 -0.00079 0.00000 -0.00056 -0.00059 1.91004 A50 1.91063 -0.00479 0.00000 -0.00345 -0.00346 1.90717 A51 1.91063 0.03660 0.00000 0.02445 0.02441 1.93504 A52 1.91063 -0.00351 0.00000 -0.00298 -0.00298 1.90765 A53 1.91063 -0.01228 0.00000 -0.00750 -0.00756 1.90307 A54 1.91063 -0.01523 0.00000 -0.00997 -0.00997 1.90066 A55 2.09440 -0.10928 0.00000 -0.06282 -0.06282 2.03158 A56 2.09440 0.17381 0.00000 0.09992 0.09992 2.19431 A57 2.09440 -0.06453 0.00000 -0.03710 -0.03710 2.05730 A58 2.09440 -0.04724 0.00000 -0.03113 -0.03113 2.06327 D1 3.14159 -0.06932 0.00000 -0.04915 -0.04944 3.09216 D2 -1.04720 -0.06858 0.00000 -0.04856 -0.04885 -1.09605 D3 1.04720 -0.06961 0.00000 -0.04938 -0.04967 0.99753 D4 -1.04720 0.07148 0.00000 0.05088 0.05117 -0.99602 D5 1.04720 0.07222 0.00000 0.05147 0.05176 1.09896 D6 3.14159 0.07119 0.00000 0.05065 0.05094 -3.09065 D7 1.04720 -0.00239 0.00000 -0.00190 -0.00190 1.04529 D8 3.14159 -0.00166 0.00000 -0.00131 -0.00132 3.14027 D9 -1.04720 -0.00269 0.00000 -0.00213 -0.00214 -1.04933 D10 -1.04720 -0.00214 0.00000 0.00345 0.00283 -1.04437 D11 2.09440 -0.00370 0.00000 0.00209 0.00144 2.09583 D12 -3.14159 0.02277 0.00000 0.01260 0.01305 -3.12855 D13 0.00000 0.02121 0.00000 0.01124 0.01166 0.01166 D14 1.04720 -0.02021 0.00000 -0.01570 -0.01548 1.03171 D15 -2.09440 -0.02177 0.00000 -0.01707 -0.01687 -2.11127 D16 1.04720 -0.00238 0.00000 -0.00663 -0.00573 1.04147 D17 -2.09440 -0.00136 0.00000 -0.00573 -0.00481 -2.09921 D18 3.14159 -0.02082 0.00000 -0.01151 -0.01207 3.12952 D19 0.00000 -0.01980 0.00000 -0.01060 -0.01115 -0.01115 D20 -1.04720 0.02240 0.00000 0.01742 0.01706 -1.03013 D21 2.09440 0.02342 0.00000 0.01833 0.01798 2.11238 D22 3.14159 0.00051 0.00000 0.00043 0.00049 -3.14110 D23 0.00000 0.00226 0.00000 0.00193 0.00202 0.00202 D24 0.00000 0.00207 0.00000 0.00179 0.00175 0.00175 D25 3.14159 0.00382 0.00000 0.00329 0.00327 -3.13832 D26 3.14159 0.00056 0.00000 0.00049 0.00053 -3.14106 D27 0.00000 -0.00037 0.00000 -0.00031 -0.00026 -0.00026 D28 0.00000 -0.00100 0.00000 -0.00088 -0.00089 -0.00089 D29 3.14159 -0.00193 0.00000 -0.00167 -0.00168 3.13991 D30 0.00000 0.00123 0.00000 0.00107 0.00114 0.00114 D31 3.14159 0.00890 0.00000 0.00763 0.00768 -3.13391 D32 3.14159 -0.00051 0.00000 -0.00043 -0.00038 3.14121 D33 0.00000 0.00715 0.00000 0.00613 0.00616 0.00616 D34 0.00000 -0.00561 0.00000 -0.00486 -0.00482 -0.00482 D35 3.14159 0.00407 0.00000 0.00354 0.00368 -3.13791 D36 3.14159 -0.01327 0.00000 -0.01142 -0.01143 3.13016 D37 0.00000 -0.00360 0.00000 -0.00302 -0.00293 -0.00293 D38 0.00000 0.00668 0.00000 0.00578 0.00570 0.00570 D39 3.14159 0.00434 0.00000 0.00376 0.00367 -3.13792 D40 -3.14159 -0.00300 0.00000 -0.00262 -0.00241 3.13918 D41 0.00000 -0.00534 0.00000 -0.00464 -0.00445 -0.00445 D42 0.00000 -0.03053 0.00000 -0.02528 -0.02476 -0.02476 D43 2.09440 -0.00618 0.00000 -0.00876 -0.00928 2.08511 D44 -2.09440 -0.03633 0.00000 -0.03038 -0.03053 -2.12492 D45 3.14159 -0.02085 0.00000 -0.01688 -0.01626 3.12533 D46 -1.04720 0.00349 0.00000 -0.00036 -0.00078 -1.04798 D47 1.04720 -0.02665 0.00000 -0.02198 -0.02203 1.02517 D48 0.00000 -0.00337 0.00000 -0.00291 -0.00287 -0.00287 D49 3.14159 -0.00245 0.00000 -0.00211 -0.00210 3.13949 D50 -3.14159 -0.00103 0.00000 -0.00090 -0.00084 3.14075 D51 0.00000 -0.00011 0.00000 -0.00010 -0.00007 -0.00007 D52 3.14159 -0.02224 0.00000 -0.02005 -0.01969 3.12191 D53 -1.04720 -0.04797 0.00000 -0.03801 -0.03766 -1.08486 D54 1.04720 -0.01846 0.00000 -0.01558 -0.01528 1.03192 D55 1.04720 -0.01693 0.00000 -0.01599 -0.01603 1.03117 D56 3.14159 -0.04266 0.00000 -0.03395 -0.03401 3.10758 D57 -1.04720 -0.01315 0.00000 -0.01151 -0.01163 -1.05882 D58 -1.04720 0.00747 0.00000 0.00203 0.00179 -1.04541 D59 1.04720 -0.01826 0.00000 -0.01594 -0.01619 1.03101 D60 -3.14159 0.01125 0.00000 0.00650 0.00620 -3.13540 D61 3.14159 0.00968 0.00000 0.00631 0.00636 -3.13523 D62 -1.04720 0.01015 0.00000 0.00668 0.00674 -1.04046 D63 1.04720 0.00989 0.00000 0.00648 0.00653 1.05373 D64 1.04720 -0.00705 0.00000 -0.00417 -0.00419 1.04301 D65 3.14159 -0.00658 0.00000 -0.00380 -0.00381 3.13778 D66 -1.04720 -0.00684 0.00000 -0.00400 -0.00402 -1.05122 D67 -1.04720 -0.00327 0.00000 -0.00264 -0.00268 -1.04988 D68 1.04720 -0.00280 0.00000 -0.00227 -0.00230 1.04489 D69 3.14159 -0.00306 0.00000 -0.00247 -0.00251 3.13908 D70 3.14159 0.01159 0.00000 0.00917 0.00932 -3.13228 D71 -1.04720 0.00388 0.00000 0.00307 0.00320 -1.04400 D72 1.04720 0.00471 0.00000 0.00373 0.00384 1.05104 D73 -1.04720 0.00344 0.00000 0.00259 0.00257 -1.04462 D74 1.04720 -0.00427 0.00000 -0.00351 -0.00354 1.04366 D75 3.14159 -0.00345 0.00000 -0.00285 -0.00290 3.13869 D76 1.04720 -0.00454 0.00000 -0.00386 -0.00393 1.04326 D77 3.14159 -0.01226 0.00000 -0.00996 -0.01005 3.13154 D78 -1.04720 -0.01143 0.00000 -0.00930 -0.00941 -1.05661 D79 3.14159 0.00076 0.00000 0.00067 0.00064 -3.14095 D80 0.00000 -0.00026 0.00000 -0.00023 -0.00020 -0.00020 Item Value Threshold Converged? Maximum Force 0.209317 0.000450 NO RMS Force 0.042479 0.000300 NO Maximum Displacement 1.013095 0.001800 NO RMS Displacement 0.184897 0.001200 NO Predicted change in Energy=-1.734794D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061980 0.124750 -0.058598 2 6 0 -0.018614 0.107488 1.481383 3 1 0 0.985757 0.032830 1.900457 4 1 0 -0.489690 1.026356 1.832427 5 1 0 -0.610283 -0.748942 1.805752 6 6 0 -1.408653 0.158780 -0.595455 7 6 0 -2.219652 -0.943019 -0.209573 8 6 0 -3.572473 -1.047614 -0.621446 9 6 0 -4.152426 -0.043862 -1.438294 10 6 0 -3.353212 1.060504 -1.824235 11 6 0 -1.997719 1.166199 -1.413343 12 1 0 -1.423392 2.022697 -1.731020 13 1 0 -3.785628 1.841468 -2.448806 14 6 0 -5.624652 -0.094650 -1.919151 15 6 0 -6.399958 -1.352928 -1.460352 16 6 0 -7.849460 -1.270644 -1.975732 17 1 0 -8.405262 -2.151556 -1.650942 18 1 0 -8.329657 -0.374770 -1.579040 19 1 0 -7.847746 -1.226693 -3.065852 20 6 0 -5.756025 -2.634942 -2.037953 21 1 0 -6.324442 -3.506697 -1.709189 22 1 0 -5.769995 -2.585367 -3.127973 23 1 0 -4.728897 -2.735708 -1.703938 24 1 0 -6.401580 -1.394313 -0.369840 25 1 0 -6.121669 0.793581 -1.525388 26 1 0 -5.645084 -0.076393 -3.010125 27 1 0 -4.160586 -1.900192 -0.300101 28 1 0 -1.793254 -1.724796 0.418183 29 6 0 0.976165 1.320098 -0.443096 30 8 0 2.356462 1.286403 0.081191 31 1 0 2.990060 2.069783 -0.157487 32 8 0 0.642438 2.297843 -1.151381 33 1 0 0.532734 -0.788389 -0.426687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542185 0.000000 3 H 2.167881 1.090852 0.000000 4 H 2.166381 1.090625 1.780074 0.000000 5 H 2.165889 1.090303 1.779742 1.779589 0.000000 6 C 1.565929 2.499618 3.461017 2.737114 2.688336 7 C 2.523642 2.967737 3.959692 3.322796 2.586362 8 C 3.860115 4.287897 5.320227 4.452684 3.841232 9 C 4.437703 5.063183 6.128137 5.025795 4.854663 10 C 3.956849 4.791127 5.810000 4.644578 4.896383 11 C 2.676249 3.662944 4.600753 3.581722 3.994411 12 H 2.933518 3.995117 4.790741 3.816104 4.566387 13 H 4.843997 5.713446 6.704728 5.464117 5.907140 14 C 5.987285 6.559889 7.635651 6.457463 6.280677 15 C 6.775329 7.176919 8.231898 7.171796 6.674771 16 C 8.259141 8.670239 9.735756 8.599099 8.183977 17 H 8.911303 9.233126 10.274981 9.213537 8.641630 18 H 8.542882 8.869735 9.952386 8.664084 8.437154 19 H 8.569349 9.151650 10.211827 9.121971 8.737371 20 C 6.736686 7.268049 8.251043 7.491277 6.694007 21 H 7.529824 7.937603 8.888015 8.193653 7.253388 22 H 7.125849 7.847038 8.819311 8.095167 7.371344 23 H 5.817376 6.357420 7.301626 6.680559 5.764386 24 H 6.646957 6.813566 7.858991 6.757223 6.220034 25 H 6.390331 6.838031 7.926580 6.561120 6.622028 26 H 6.428262 7.201709 8.251897 7.158523 6.999587 27 H 4.689220 4.935625 5.921476 5.156340 4.285399 28 H 2.662712 2.763514 3.606840 3.356815 2.068106 29 C 1.553200 2.482665 2.673835 2.722686 3.443118 30 O 2.575583 2.998561 2.600002 3.351870 3.989777 31 H 3.516616 3.948243 3.521583 4.142120 4.976142 32 O 2.500688 3.487992 3.816002 3.435332 4.426833 33 H 1.091294 2.178832 2.509030 3.072824 2.508351 6 7 8 9 10 6 C 0.000000 7 C 1.421473 0.000000 8 C 2.477535 1.417993 0.000000 9 C 2.877452 2.460458 1.418134 0.000000 10 C 2.470692 2.811797 2.436995 1.416799 0.000000 11 C 1.425073 2.438671 2.829827 2.471363 1.420340 12 H 2.182639 3.426996 3.908519 3.435693 2.158405 13 H 3.452008 3.901258 3.425124 2.170287 1.089484 14 C 4.426177 3.903385 2.608374 1.549597 2.550065 15 C 5.286439 4.382628 2.965072 2.601065 3.903809 16 C 6.740357 5.909433 4.491820 3.932161 5.066897 17 H 7.443403 6.465283 5.063043 4.751232 5.989205 18 H 7.010878 6.287329 4.899031 4.192680 5.185088 19 H 7.034509 6.317772 4.927997 4.207544 5.193623 20 C 5.365196 4.325681 3.048607 3.105611 4.413107 21 H 6.232263 5.066616 3.847546 4.096616 5.449842 22 H 5.741541 4.880501 3.671030 3.454097 4.564312 23 H 4.542115 3.426831 2.314901 2.765668 4.039580 24 H 5.233767 4.209261 2.861354 2.832667 4.175397 25 H 4.845644 4.469104 3.271928 2.141685 2.797304 26 H 4.881934 4.508627 3.308288 2.167888 2.819849 27 H 3.449600 2.166011 1.084449 2.177501 3.426451 28 H 2.173301 1.089527 2.169107 3.440601 3.901258 29 C 2.656921 3.922942 5.131080 5.399375 4.551751 30 O 3.988167 5.098597 6.410430 6.814988 6.023459 31 H 4.815852 6.018371 7.280129 7.557981 6.635797 32 O 3.015231 4.425127 5.407254 5.343840 4.236621 33 H 2.166701 2.765262 4.117991 4.850607 4.524614 11 12 13 14 15 11 C 0.000000 12 H 1.079055 0.000000 13 H 2.173658 2.475524 0.000000 14 C 3.873013 4.708412 2.722333 0.000000 15 C 5.072270 6.019495 4.244517 1.547533 0.000000 16 C 6.363754 7.224980 5.140406 2.517128 1.540598 17 H 7.219457 8.134944 6.158072 3.469091 2.166882 18 H 6.518856 7.312144 5.129952 2.740656 2.166707 19 H 6.532958 7.322065 5.127881 2.745650 2.165562 20 C 5.381791 6.368636 4.908107 2.546459 1.546555 21 H 6.375266 7.388841 5.966195 3.489392 2.169412 22 H 5.589657 6.486808 4.898555 2.772371 2.167191 23 H 4.771651 5.793920 4.732348 2.797119 2.182627 24 H 5.199915 6.189598 4.651407 2.166358 1.091298 25 H 4.142266 4.860743 2.721738 1.091343 2.165450 26 H 4.170973 4.885179 2.729624 1.091318 2.145034 27 H 3.914085 4.992878 4.330999 2.832807 2.580788 28 H 3.428432 4.335848 4.990733 4.774946 4.988878 29 C 3.131940 2.812519 5.193204 6.910212 7.911199 30 O 4.605103 4.256000 6.665902 8.343072 9.274552 31 H 5.222220 4.685807 7.156272 9.055468 10.078931 32 O 2.884384 2.163178 4.636740 6.752030 7.938446 33 H 3.346206 3.664686 5.445490 6.373548 7.032025 16 17 18 19 20 16 C 0.000000 17 H 1.091059 0.000000 18 H 1.091121 1.779846 0.000000 19 H 1.091007 1.779934 1.780062 0.000000 20 C 2.499529 2.720643 3.455801 2.723057 0.000000 21 H 2.719680 2.483872 3.721128 3.059316 1.091394 22 H 2.716676 3.051958 3.719920 2.483326 1.091235 23 H 3.458063 3.722863 4.307563 3.722789 1.084764 24 H 2.165766 2.495873 2.493816 3.063981 2.176810 25 H 2.729303 3.728859 2.498626 3.071462 3.485855 26 H 2.712098 3.711100 3.056790 2.485561 2.739269 27 H 4.100227 4.461528 4.619930 4.658125 2.470914 28 H 6.527994 6.941330 6.966781 7.003105 4.750213 29 C 9.324836 10.075835 9.526871 9.551251 7.969209 30 O 10.720554 11.429548 10.941161 10.970205 9.256359 31 H 11.487370 12.243508 11.667590 11.695443 10.107651 32 O 9.248026 10.094929 9.371459 9.389930 8.127651 33 H 8.537756 9.123859 8.946562 8.797144 6.749402 21 22 23 24 25 21 H 0.000000 22 H 1.780227 0.000000 23 H 1.772066 1.770413 0.000000 24 H 2.502394 3.069984 2.525277 0.000000 25 H 4.308978 3.756227 3.798364 2.490085 0.000000 26 H 3.731078 2.514843 3.101205 3.046359 1.785618 27 H 3.041161 3.325134 1.729688 2.298441 3.550154 28 H 5.313430 5.397246 3.760763 4.686882 5.371673 29 C 8.843065 8.244506 7.112454 7.861585 7.199154 30 O 10.076575 9.556601 8.340646 9.170222 8.643071 31 H 10.966534 10.355326 9.223153 10.012391 9.301799 32 O 9.085221 8.298912 7.381950 7.991309 6.939440 33 H 7.486980 7.088756 5.753970 6.960968 6.927543 26 27 28 29 30 26 H 0.000000 27 H 3.588064 0.000000 28 H 5.413605 2.480112 0.000000 29 C 7.237455 6.064399 4.205100 0.000000 30 O 8.685516 7.264413 5.138194 1.476900 0.000000 31 H 9.343946 8.180024 6.132726 2.167805 1.035422 32 O 6.973152 6.435621 4.957596 1.252608 2.340966 33 H 6.733982 4.824871 2.645918 2.154674 2.808681 31 32 33 31 H 0.000000 32 O 2.559525 0.000000 33 H 3.778899 3.172073 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.697688 0.699243 0.220562 2 6 0 2.959618 1.609260 -0.996646 3 1 0 3.959210 2.039999 -0.924271 4 1 0 2.883707 1.023301 -1.913353 5 1 0 2.221097 2.411070 -1.017817 6 6 0 1.227976 0.173865 0.093835 7 6 0 0.224791 1.180731 0.073191 8 6 0 -1.150714 0.854261 -0.036847 9 6 0 -1.560549 -0.500269 -0.128433 10 6 0 -0.567496 -1.510682 -0.113288 11 6 0 0.810602 -1.185336 -0.002100 12 1 0 1.534580 -1.985412 0.007625 13 1 0 -0.866520 -2.555777 -0.186341 14 6 0 -3.045348 -0.925123 -0.255409 15 6 0 -4.047361 0.254098 -0.239054 16 6 0 -5.477935 -0.294576 -0.399863 17 1 0 -6.190687 0.531486 -0.395863 18 1 0 -5.559215 -0.836432 -1.343436 19 1 0 -5.704818 -0.970970 0.425552 20 6 0 -3.973267 1.018305 1.103455 21 1 0 -4.693998 1.837827 1.095116 22 1 0 -4.212915 0.335533 1.920270 23 1 0 -2.979509 1.422670 1.263607 24 1 0 -3.819518 0.928684 -1.066068 25 1 0 -3.145192 -1.464681 -1.198775 26 1 0 -3.300805 -1.584235 0.576028 27 1 0 -1.885433 1.651654 -0.056387 28 1 0 0.518703 2.227605 0.142034 29 6 0 3.825396 -0.368764 0.228702 30 8 0 5.208820 0.137753 0.332685 31 1 0 5.982736 -0.550070 0.340019 32 8 0 3.659542 -1.608112 0.154314 33 1 0 2.771277 1.270555 1.147443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8408352 0.2229681 0.2074495 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 947.3348077455 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.74D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.013974 -0.000127 -0.004435 Ang= 1.68 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) = -656.656222233 A.U. after 15 cycles NFock= 15 Conv=0.95D-08 -V/T= 2.0108 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 -0.004520043 0.020927491 0.001869203 2 6 0.009637385 -0.004996493 0.000192850 3 1 0.000844572 -0.000058633 0.003627147 4 1 -0.001490205 0.000798445 0.002158970 5 1 0.000331134 0.001150316 0.003623069 6 6 -0.002947888 0.001154826 -0.009017078 7 6 -0.009514768 0.011769766 -0.011655483 8 6 0.017800267 0.019087173 0.000555175 9 6 0.000273798 0.002863804 -0.002578180 10 6 0.013735343 -0.015538997 0.013675132 11 6 -0.013237097 -0.014730061 0.004374378 12 1 0.002497456 -0.000104988 0.000775936 13 1 0.001188070 -0.000798722 0.000881621 14 6 0.017076149 -0.014936467 0.018847355 15 6 0.000500532 0.000030193 -0.019675039 16 6 0.009153385 0.001423327 0.010725006 17 1 -0.004562082 -0.001162122 -0.000924097 18 1 -0.005271007 0.001875105 -0.000943157 19 1 -0.002848381 0.000228226 -0.003209646 20 6 -0.006922374 0.006232171 0.006786137 21 1 -0.000556083 -0.004395157 -0.001530259 22 1 0.000301512 -0.002281477 -0.003584161 23 1 0.000136984 -0.007128571 -0.006487430 24 1 -0.000538885 -0.000642724 0.004367093 25 1 -0.003816309 0.004439151 -0.003423757 26 1 -0.000546273 0.005009010 -0.004072859 27 1 0.004715710 0.005006216 0.004557050 28 1 -0.002307539 -0.000047583 -0.002403904 29 6 0.031611830 0.068770544 -0.038848398 30 8 -0.026130169 0.000380181 -0.010002824 31 1 -0.047504396 -0.028415840 -0.000086803 32 8 0.018312272 -0.053952033 0.040486775 33 1 0.004597102 -0.001956076 0.000940179 ------------------------------------------------------------------- Cartesian Forces: Max 0.068770544 RMS 0.014490414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071762961 RMS 0.012038482 Search for a local minimum. Step number 2 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.96D-02 DEPred=-1.73D-01 R= 4.59D-01 Trust test= 4.59D-01 RLast= 3.37D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.375 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.24936. Iteration 1 RMS(Cart)= 0.20291083 RMS(Int)= 0.01226791 Iteration 2 RMS(Cart)= 0.02597081 RMS(Int)= 0.00076789 Iteration 3 RMS(Cart)= 0.00052982 RMS(Int)= 0.00074317 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00074317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91431 0.00913 0.00516 0.00000 0.00516 2.91946 R2 2.95918 -0.01214 0.06122 0.00000 0.06122 3.02040 R3 2.93512 -0.02203 0.03116 0.00000 0.03116 2.96629 R4 2.06225 0.00330 0.00305 0.00000 0.00305 2.06530 R5 2.06141 0.00218 0.00201 0.00000 0.00201 2.06342 R6 2.06098 0.00201 0.00147 0.00000 0.00147 2.06246 R7 2.06037 0.00000 0.00072 0.00000 0.00072 2.06109 R8 2.68619 -0.01787 -0.00715 0.00000 -0.00706 2.67913 R9 2.69300 -0.02467 0.00135 0.00000 0.00141 2.69441 R10 2.67962 -0.02038 -0.01536 0.00000 -0.01534 2.66428 R11 2.05891 -0.00225 -0.00112 0.00000 -0.00112 2.05779 R12 2.67988 -0.01412 -0.01503 0.00000 -0.01509 2.66480 R13 2.04931 -0.00514 -0.01311 0.00000 -0.01311 2.03621 R14 2.67736 -0.01481 -0.01818 0.00000 -0.01827 2.65909 R15 2.92831 -0.00066 0.02266 0.00000 0.02266 2.95097 R16 2.68405 -0.02161 -0.00982 0.00000 -0.00985 2.67421 R17 2.05883 -0.00155 -0.00122 0.00000 -0.00122 2.05761 R18 2.03912 0.00102 -0.02584 0.00000 -0.02584 2.01328 R19 2.92441 0.00575 0.01778 0.00000 0.01778 2.94220 R20 2.06234 0.00412 0.00317 0.00000 0.00317 2.06551 R21 2.06229 0.00416 0.00311 0.00000 0.00311 2.06540 R22 2.91131 0.00155 0.00141 0.00000 0.00141 2.91272 R23 2.92257 0.00515 0.01548 0.00000 0.01548 2.93804 R24 2.06225 0.00439 0.00307 0.00000 0.00307 2.06532 R25 2.06180 0.00299 0.00250 0.00000 0.00250 2.06430 R26 2.06192 0.00352 0.00265 0.00000 0.00265 2.06457 R27 2.06170 0.00321 0.00238 0.00000 0.00238 2.06408 R28 2.06244 0.00334 0.00329 0.00000 0.00329 2.06573 R29 2.06214 0.00348 0.00292 0.00000 0.00292 2.06505 R30 2.04991 -0.00121 -0.01236 0.00000 -0.01236 2.03755 R31 2.79094 -0.07176 -0.05454 0.00000 -0.05454 2.73640 R32 2.36709 -0.06988 -0.05287 0.00000 -0.05287 2.31422 R33 1.95666 -0.05055 -0.03442 0.00000 -0.03442 1.92225 A1 1.86869 0.01258 -0.05240 0.00000 -0.04899 1.81971 A2 1.86144 -0.00214 -0.06146 0.00000 -0.05873 1.80272 A3 1.92836 -0.00413 0.02215 0.00000 0.01797 1.94633 A4 2.03887 -0.00540 0.16021 0.00000 0.15978 2.19865 A5 1.88354 -0.00116 -0.03385 0.00000 -0.03531 1.84823 A6 1.88238 0.00006 -0.03529 0.00000 -0.03706 1.84532 A7 1.91375 0.00340 0.00390 0.00000 0.00389 1.91764 A8 1.91193 0.00076 0.00162 0.00000 0.00162 1.91355 A9 1.91158 0.00453 0.00119 0.00000 0.00119 1.91277 A10 1.90890 -0.00216 -0.00217 0.00000 -0.00218 1.90672 A11 1.90879 -0.00347 -0.00231 0.00000 -0.00231 1.90647 A12 1.90884 -0.00310 -0.00224 0.00000 -0.00224 1.90660 A13 2.01075 0.00619 -0.10450 0.00000 -0.10458 1.90618 A14 2.21471 -0.00331 0.15031 0.00000 0.15023 2.36494 A15 2.05772 -0.00289 -0.04582 0.00000 -0.04566 2.01206 A16 2.12074 0.00262 0.03291 0.00000 0.03302 2.15376 A17 2.08208 0.00081 -0.01538 0.00000 -0.01544 2.06664 A18 2.08037 -0.00344 -0.01753 0.00000 -0.01758 2.06278 A19 2.10048 0.00340 0.00760 0.00000 0.00754 2.10802 A20 2.08210 -0.00601 -0.01537 0.00000 -0.01537 2.06673 A21 2.10059 0.00260 0.00775 0.00000 0.00775 2.10834 A22 2.06909 -0.01134 -0.03161 0.00000 -0.03179 2.03730 A23 2.14609 0.02352 0.06458 0.00000 0.06462 2.21070 A24 2.06798 -0.01220 -0.03300 0.00000 -0.03295 2.03503 A25 2.11478 0.00793 0.02546 0.00000 0.02534 2.14012 A26 2.08405 -0.00330 -0.01292 0.00000 -0.01286 2.07119 A27 2.08435 -0.00463 -0.01254 0.00000 -0.01249 2.07186 A28 2.10356 0.00028 0.01145 0.00000 0.01148 2.11504 A29 2.10607 -0.00259 0.01459 0.00000 0.01457 2.12064 A30 2.07356 0.00232 -0.02603 0.00000 -0.02605 2.04751 A31 1.99394 0.04119 0.10408 0.00000 0.10442 2.09836 A32 1.86925 -0.01761 -0.05170 0.00000 -0.05229 1.81696 A33 1.90440 -0.00647 -0.00778 0.00000 -0.00729 1.89711 A34 1.90353 -0.00591 -0.00887 0.00000 -0.00781 1.89572 A35 1.87612 -0.01376 -0.04312 0.00000 -0.04401 1.83211 A36 1.91617 0.00207 0.00692 0.00000 0.00530 1.92147 A37 1.90579 -0.00303 -0.00605 0.00000 -0.00559 1.90020 A38 1.93337 0.01098 0.02841 0.00000 0.02808 1.96146 A39 1.90481 -0.00274 -0.00728 0.00000 -0.00778 1.89703 A40 1.88713 -0.00720 -0.02937 0.00000 -0.02913 1.85799 A41 1.91232 0.00031 0.00210 0.00000 0.00213 1.91445 A42 1.92026 0.00157 0.01202 0.00000 0.01177 1.93202 A43 1.91409 0.00390 0.00431 0.00000 0.00430 1.91839 A44 1.91378 0.00516 0.00393 0.00000 0.00392 1.91770 A45 1.91233 0.00227 0.00212 0.00000 0.00211 1.91445 A46 1.90763 -0.00421 -0.00376 0.00000 -0.00377 1.90385 A47 1.90791 -0.00342 -0.00340 0.00000 -0.00341 1.90451 A48 1.90804 -0.00378 -0.00325 0.00000 -0.00325 1.90478 A49 1.91004 0.00173 -0.00074 0.00000 -0.00085 1.90919 A50 1.90717 -0.00001 -0.00432 0.00000 -0.00434 1.90283 A51 1.93504 0.01326 0.03050 0.00000 0.03040 1.96544 A52 1.90765 -0.00316 -0.00373 0.00000 -0.00375 1.90390 A53 1.90307 -0.00576 -0.00945 0.00000 -0.00963 1.89344 A54 1.90066 -0.00629 -0.01246 0.00000 -0.01248 1.88818 A55 2.03158 -0.03397 -0.07848 0.00000 -0.07849 1.95309 A56 2.19431 0.01704 0.12483 0.00000 0.12483 2.31914 A57 2.05730 0.01693 -0.04635 0.00000 -0.04635 2.01095 A58 2.06327 -0.04415 -0.03889 0.00000 -0.03889 2.02438 D1 3.09216 0.00172 -0.06176 0.00000 -0.06259 3.02956 D2 -1.09605 0.00164 -0.06103 0.00000 -0.06186 -1.15791 D3 0.99753 0.00109 -0.06206 0.00000 -0.06289 0.93464 D4 -0.99602 0.00138 0.06393 0.00000 0.06477 -0.93125 D5 1.09896 0.00130 0.06467 0.00000 0.06550 1.16446 D6 -3.09065 0.00075 0.06364 0.00000 0.06448 -3.02618 D7 1.04529 -0.00194 -0.00238 0.00000 -0.00239 1.04291 D8 3.14027 -0.00202 -0.00165 0.00000 -0.00165 3.13862 D9 -1.04933 -0.00257 -0.00267 0.00000 -0.00268 -1.05201 D10 -1.04437 -0.00112 0.00353 0.00000 0.00192 -1.04245 D11 2.09583 -0.00075 0.00179 0.00000 0.00010 2.09593 D12 -3.12855 -0.00439 0.01630 0.00000 0.01745 -3.11110 D13 0.01166 -0.00402 0.01456 0.00000 0.01564 0.02729 D14 1.03171 0.00019 -0.01934 0.00000 -0.01877 1.01295 D15 -2.11127 0.00056 -0.02108 0.00000 -0.02058 -2.13185 D16 1.04147 -0.00564 -0.00716 0.00000 -0.00473 1.03673 D17 -2.09921 -0.00498 -0.00601 0.00000 -0.00354 -2.10274 D18 3.12952 0.00551 -0.01508 0.00000 -0.01655 3.11297 D19 -0.01115 0.00617 -0.01393 0.00000 -0.01536 -0.02651 D20 -1.03013 0.00030 0.02132 0.00000 0.02029 -1.00984 D21 2.11238 0.00096 0.02247 0.00000 0.02149 2.13387 D22 -3.14110 0.00044 0.00061 0.00000 0.00082 -3.14028 D23 0.00202 0.00040 0.00252 0.00000 0.00279 0.00481 D24 0.00175 0.00011 0.00219 0.00000 0.00205 0.00380 D25 -3.13832 0.00007 0.00409 0.00000 0.00402 -3.13430 D26 -3.14106 -0.00007 0.00066 0.00000 0.00077 -3.14029 D27 -0.00026 -0.00051 -0.00032 0.00000 -0.00018 -0.00044 D28 -0.00089 0.00031 -0.00112 0.00000 -0.00115 -0.00205 D29 3.13991 -0.00013 -0.00210 0.00000 -0.00211 3.13780 D30 0.00114 0.00035 0.00142 0.00000 0.00160 0.00274 D31 -3.13391 0.00242 0.00960 0.00000 0.00974 -3.12417 D32 3.14121 0.00039 -0.00048 0.00000 -0.00036 3.14085 D33 0.00616 0.00247 0.00770 0.00000 0.00778 0.01394 D34 -0.00482 -0.00115 -0.00602 0.00000 -0.00589 -0.01072 D35 -3.13791 0.00161 0.00460 0.00000 0.00501 -3.13290 D36 3.13016 -0.00328 -0.01429 0.00000 -0.01432 3.11584 D37 -0.00293 -0.00052 -0.00366 0.00000 -0.00341 -0.00634 D38 0.00570 0.00160 0.00713 0.00000 0.00691 0.01262 D39 -3.13792 0.00092 0.00458 0.00000 0.00430 -3.13362 D40 3.13918 -0.00086 -0.00302 0.00000 -0.00239 3.13679 D41 -0.00445 -0.00154 -0.00556 0.00000 -0.00500 -0.00945 D42 -0.02476 -0.00732 -0.03093 0.00000 -0.02946 -0.05421 D43 2.08511 -0.00140 -0.01160 0.00000 -0.01305 2.07206 D44 -2.12492 -0.01238 -0.03814 0.00000 -0.03857 -2.16349 D45 3.12533 -0.00456 -0.02031 0.00000 -0.01857 3.10677 D46 -1.04798 0.00136 -0.00098 0.00000 -0.00216 -1.05014 D47 1.02517 -0.00962 -0.02752 0.00000 -0.02768 0.99749 D48 -0.00287 -0.00121 -0.00359 0.00000 -0.00349 -0.00637 D49 3.13949 -0.00078 -0.00263 0.00000 -0.00259 3.13690 D50 3.14075 -0.00053 -0.00105 0.00000 -0.00088 3.13988 D51 -0.00007 -0.00010 -0.00008 0.00000 0.00002 -0.00005 D52 3.12191 -0.00793 -0.02459 0.00000 -0.02358 3.09833 D53 -1.08486 -0.01200 -0.04706 0.00000 -0.04608 -1.13095 D54 1.03192 -0.00485 -0.01909 0.00000 -0.01827 1.01365 D55 1.03117 -0.00822 -0.02003 0.00000 -0.02017 1.01099 D56 3.10758 -0.01229 -0.04249 0.00000 -0.04268 3.06491 D57 -1.05882 -0.00514 -0.01452 0.00000 -0.01486 -1.07368 D58 -1.04541 0.00041 0.00224 0.00000 0.00160 -1.04381 D59 1.03101 -0.00367 -0.02022 0.00000 -0.02090 1.01011 D60 -3.13540 0.00349 0.00774 0.00000 0.00691 -3.12848 D61 -3.13523 0.00379 0.00795 0.00000 0.00810 -3.12712 D62 -1.04046 0.00423 0.00842 0.00000 0.00858 -1.03188 D63 1.05373 0.00418 0.00816 0.00000 0.00832 1.06205 D64 1.04301 -0.00343 -0.00524 0.00000 -0.00529 1.03771 D65 3.13778 -0.00299 -0.00477 0.00000 -0.00482 3.13296 D66 -1.05122 -0.00304 -0.00502 0.00000 -0.00508 -1.05630 D67 -1.04988 -0.00120 -0.00335 0.00000 -0.00345 -1.05333 D68 1.04489 -0.00076 -0.00288 0.00000 -0.00298 1.04192 D69 3.13908 -0.00081 -0.00314 0.00000 -0.00324 3.13584 D70 -3.13228 0.00363 0.01164 0.00000 0.01203 -3.12025 D71 -1.04400 0.00081 0.00400 0.00000 0.00435 -1.03965 D72 1.05104 0.00129 0.00480 0.00000 0.00510 1.05614 D73 -1.04462 0.00195 0.00322 0.00000 0.00316 -1.04147 D74 1.04366 -0.00087 -0.00442 0.00000 -0.00452 1.03913 D75 3.13869 -0.00038 -0.00363 0.00000 -0.00377 3.13492 D76 1.04326 -0.00112 -0.00491 0.00000 -0.00512 1.03814 D77 3.13154 -0.00394 -0.01255 0.00000 -0.01280 3.11874 D78 -1.05661 -0.00345 -0.01176 0.00000 -0.01205 -1.06865 D79 -3.14095 0.00046 0.00080 0.00000 0.00071 -3.14024 D80 -0.00020 -0.00015 -0.00025 0.00000 -0.00016 -0.00036 Item Value Threshold Converged? Maximum Force 0.071763 0.000450 NO RMS Force 0.012038 0.000300 NO Maximum Displacement 1.214772 0.001800 NO RMS Displacement 0.217805 0.001200 NO Predicted change in Energy=-1.026068D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130233 0.290432 -0.137695 2 6 0 -0.046502 0.255565 1.396681 3 1 0 0.919264 0.088041 1.877841 4 1 0 -0.459516 1.205672 1.740018 5 1 0 -0.727956 -0.551609 1.668115 6 6 0 -1.362326 0.366847 -0.704325 7 6 0 -2.085011 -0.773167 -0.270654 8 6 0 -3.435060 -1.008555 -0.601890 9 6 0 -4.150370 -0.097147 -1.405749 10 6 0 -3.454313 1.046618 -1.838560 11 6 0 -2.098734 1.284696 -1.509445 12 1 0 -1.653580 2.176368 -1.886000 13 1 0 -3.978691 1.775244 -2.454760 14 6 0 -5.644117 -0.214720 -1.845582 15 6 0 -6.480471 -1.467912 -1.453033 16 6 0 -7.923326 -1.284204 -1.963101 17 1 0 -8.529716 -2.148762 -1.683588 18 1 0 -8.360663 -0.384304 -1.524331 19 1 0 -7.919448 -1.186589 -3.050988 20 6 0 -5.942531 -2.769042 -2.112513 21 1 0 -6.575918 -3.611483 -1.822582 22 1 0 -5.972886 -2.656518 -3.199059 23 1 0 -4.927033 -2.990100 -1.825354 24 1 0 -6.483783 -1.559720 -0.363981 25 1 0 -6.119022 0.670598 -1.415030 26 1 0 -5.692346 -0.173511 -2.936703 27 1 0 -3.911043 -1.894359 -0.214816 28 1 0 -1.573418 -1.504420 0.353303 29 6 0 1.252327 1.367898 -0.347231 30 8 0 2.480033 1.008234 0.331148 31 1 0 3.250339 1.665892 0.237194 32 8 0 1.285268 2.428718 -0.958212 33 1 0 0.545901 -0.647396 -0.514724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544914 0.000000 3 H 2.173917 1.091917 0.000000 4 H 2.170546 1.091405 1.780205 0.000000 5 H 2.169440 1.090682 1.779459 1.779119 0.000000 6 C 1.598325 2.481533 3.457018 2.737427 2.621919 7 C 2.460940 2.827333 3.792543 3.255893 2.376870 8 C 3.822847 4.132143 5.129496 4.386479 3.562321 9 C 4.481266 4.981943 6.042967 5.021512 4.622563 10 C 4.039026 4.765053 5.818822 4.669082 4.720606 11 C 2.799742 3.703558 4.691909 3.640370 3.917645 12 H 3.129747 4.128944 5.014692 3.939042 4.574973 13 H 4.945373 5.710091 6.753374 5.505013 5.742789 14 C 6.042779 6.485887 7.552054 6.461743 6.052123 15 C 6.965867 7.244805 8.262675 7.320897 6.608525 16 C 8.406628 8.700769 9.737931 8.696035 8.092946 17 H 9.128755 9.339902 10.342644 9.386236 8.640154 18 H 8.629794 8.835554 9.895198 8.695523 8.275139 19 H 8.687131 9.156683 10.200043 9.182986 8.625004 20 C 7.080873 7.498390 8.436236 7.791264 6.811898 21 H 7.939537 8.243239 9.140972 8.561978 7.466355 22 H 7.436701 8.045065 8.989397 8.349146 7.458506 23 H 6.259874 6.688455 7.574153 7.090492 5.981873 24 H 6.871643 6.916197 7.908602 6.954566 6.186699 25 H 6.389781 6.704735 7.792294 6.501587 6.329547 26 H 6.477046 7.130069 8.183009 7.152368 6.781775 27 H 4.594690 4.706779 5.625032 5.034342 3.934520 28 H 2.522895 2.552970 3.327704 3.241659 1.830679 29 C 1.569692 2.442431 2.588418 2.704317 3.415794 30 O 2.501322 2.843458 2.382229 3.265708 3.809434 31 H 3.430378 3.768633 3.258105 4.029058 4.774064 32 O 2.565076 3.470119 3.695392 3.438104 4.453427 33 H 1.092910 2.195392 2.530738 3.086840 2.529165 6 7 8 9 10 6 C 0.000000 7 C 1.417736 0.000000 8 C 2.489668 1.409878 0.000000 9 C 2.912125 2.451765 1.410150 0.000000 10 C 2.474871 2.764947 2.398637 1.407131 0.000000 11 C 1.425820 2.401997 2.805071 2.475773 1.415129 12 H 2.180723 3.390462 3.868636 3.410788 2.126317 13 H 3.448619 3.853666 3.387949 2.153078 1.088839 14 C 4.469275 3.931856 2.656478 1.561588 2.527105 15 C 5.488380 4.604429 3.195307 2.703813 3.953369 16 C 6.881657 6.100119 4.698235 3.994364 5.041856 17 H 7.658898 6.739649 5.331572 4.844068 5.999515 18 H 7.086138 6.411453 5.049966 4.221740 5.120405 19 H 7.135534 6.476252 5.112682 4.254368 5.137570 20 C 5.726698 4.717672 3.415949 3.293991 4.563501 21 H 6.652755 5.534688 4.257971 4.290407 5.607368 22 H 6.051586 5.219017 3.987685 3.617721 4.680532 23 H 5.023239 3.925427 2.765749 3.024641 4.296995 24 H 5.482410 4.469516 3.107265 2.944353 4.259703 25 H 4.819079 4.434782 3.268701 2.113080 2.724232 26 H 4.901487 4.525513 3.353207 2.174246 2.775504 27 H 3.442184 2.143498 1.077514 2.169233 3.390353 28 H 2.159809 1.088935 2.150345 3.422771 3.853546 29 C 2.822415 3.965835 5.261556 5.697012 4.947701 30 O 4.030795 4.937123 6.318728 6.942689 6.318669 31 H 4.883714 5.888368 7.249227 7.783191 7.045894 32 O 3.365341 4.699317 5.850068 6.010527 5.014862 33 H 2.169324 2.645200 3.998260 4.811617 4.541358 11 12 13 14 15 11 C 0.000000 12 H 1.065380 0.000000 13 H 2.160670 2.427042 0.000000 14 C 3.864061 4.652238 2.665463 0.000000 15 C 5.174906 6.063590 4.216684 1.556944 0.000000 16 C 6.382077 7.161788 5.016183 2.520397 1.541346 17 H 7.292221 8.125821 6.058412 3.477563 2.171662 18 H 6.480550 7.188380 4.973029 2.740727 2.171270 19 H 6.508787 7.206093 4.965632 2.752211 2.168700 20 C 5.618830 6.550075 4.962291 2.585511 1.554745 21 H 6.641972 7.598200 6.013490 3.522326 2.177285 22 H 5.779014 6.613419 4.916432 2.811115 2.172334 23 H 5.135460 6.116499 4.899389 2.866593 2.206547 24 H 5.350836 6.293311 4.665708 2.170071 1.092920 25 H 4.068014 4.735961 2.623413 1.093022 2.169174 26 H 4.132490 4.789315 2.639418 1.092964 2.120824 27 H 3.881613 4.945687 4.299758 2.912753 2.883921 28 H 3.394842 4.309188 4.942342 4.803021 5.229087 29 C 3.547855 3.386108 5.654305 7.232611 8.310282 30 O 4.942603 4.833947 7.075642 8.499152 9.466005 31 H 5.639916 5.368143 7.714756 9.326629 10.361770 32 O 3.614431 3.092135 5.511438 7.469374 8.702602 33 H 3.422944 3.832983 5.486789 6.346236 7.136076 16 17 18 19 20 16 C 0.000000 17 H 1.092382 0.000000 18 H 1.092521 1.779679 0.000000 19 H 1.092265 1.779885 1.780172 0.000000 20 C 2.480043 2.694856 3.446780 2.700573 0.000000 21 H 2.692857 2.444626 3.699858 3.032188 1.093135 22 H 2.686086 3.015269 3.697181 2.443710 1.092779 23 H 3.450627 3.702333 4.320949 3.702618 1.078223 24 H 2.169188 2.504830 2.500139 3.069263 2.193804 25 H 2.716090 3.719189 2.479863 3.060562 3.514079 26 H 2.675596 3.677307 3.026408 2.449362 2.734715 27 H 4.418960 4.853262 4.877932 4.961061 2.914322 28 H 6.762806 7.276962 7.130698 7.208489 5.173844 29 C 9.686964 10.480511 9.842019 9.897331 8.485074 30 O 10.897189 11.629289 11.086147 11.153713 9.548764 31 H 11.764147 12.530391 11.921478 11.988033 10.473712 32 O 9.979668 10.854188 10.063675 10.108261 8.977204 33 H 8.615748 9.272926 8.967463 8.853558 7.010996 21 22 23 24 25 21 H 0.000000 22 H 1.780532 0.000000 23 H 1.762086 1.758452 0.000000 24 H 2.519074 3.082475 2.570033 0.000000 25 H 4.325629 3.778070 3.871681 2.492404 0.000000 26 H 3.720432 2.512540 3.123136 3.027681 1.791664 27 H 3.554573 3.706453 2.196979 2.598697 3.590918 28 H 5.848008 5.770781 4.266207 4.962785 5.340432 29 C 9.394270 8.748288 7.704640 8.271555 7.480856 30 O 10.391852 9.866337 8.689177 9.350272 8.781052 31 H 11.342341 10.749835 9.633368 10.272250 9.565844 32 O 9.951352 9.141215 8.289041 8.753222 7.623855 33 H 7.824104 7.330539 6.095820 7.090241 6.853382 26 27 28 29 30 26 H 0.000000 27 H 3.680086 0.000000 28 H 5.437005 2.437068 0.000000 29 C 7.570323 6.109030 4.089718 0.000000 30 O 8.880493 7.040524 4.769108 1.448039 0.000000 31 H 9.665850 8.010312 5.773474 2.102952 1.017208 32 O 7.705395 6.800241 5.036043 1.224631 2.260019 33 H 6.708672 4.637802 2.445296 2.142078 2.682812 31 32 33 31 H 0.000000 32 O 2.423304 0.000000 33 H 3.637399 3.194655 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.739282 0.532315 0.204363 2 6 0 2.906968 1.393357 -1.067347 3 1 0 3.855588 1.932669 -1.028027 4 1 0 2.894660 0.750915 -1.949550 5 1 0 2.088240 2.110889 -1.133815 6 6 0 1.256356 -0.053071 0.090812 7 6 0 0.332960 1.021596 0.041747 8 6 0 -1.061928 0.842409 -0.057928 9 6 0 -1.621336 -0.450910 -0.111892 10 6 0 -0.721216 -1.531847 -0.074777 11 6 0 0.679144 -1.355280 0.027247 12 1 0 1.282000 -2.233313 0.052889 13 1 0 -1.118637 -2.544456 -0.122217 14 6 0 -3.136958 -0.806983 -0.232965 15 6 0 -4.209551 0.321564 -0.234505 16 6 0 -5.600807 -0.313112 -0.427739 17 1 0 -6.366024 0.466248 -0.446178 18 1 0 -5.629835 -0.864554 -1.370433 19 1 0 -5.809501 -1.000010 0.395462 20 6 0 -4.260456 1.091810 1.115072 21 1 0 -5.041493 1.855165 1.067997 22 1 0 -4.495907 0.388732 1.917824 23 1 0 -3.325588 1.573434 1.353034 24 1 0 -3.998282 1.004442 -1.061257 25 1 0 -3.207056 -1.356283 -1.175330 26 1 0 -3.411960 -1.456760 0.601741 27 1 0 -1.689139 1.717254 -0.105756 28 1 0 0.719476 2.038917 0.079730 29 6 0 4.062676 -0.310775 0.246329 30 8 0 5.238190 0.532061 0.314256 31 1 0 6.132500 0.048228 0.343032 32 8 0 4.284288 -1.515089 0.230981 33 1 0 2.750326 1.146264 1.108464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097927 0.2055481 0.1934627 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 933.9434236798 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.55D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.022218 0.000069 -0.004169 Ang= 2.59 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) = -656.651321312 A.U. after 15 cycles NFock= 15 Conv=0.62D-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 -0.006775037 0.025520964 0.001610167 2 6 0.010088805 -0.008730471 0.005399005 3 1 -0.000706343 0.000302137 0.002624206 4 1 -0.001409386 0.000868628 0.001293230 5 1 0.002696052 0.004337267 0.005751595 6 6 -0.001142896 -0.006332666 -0.004879493 7 6 -0.010495559 0.002951307 -0.009918559 8 6 0.008027702 0.013618510 -0.004355140 9 6 -0.004407847 -0.001684087 -0.003858440 10 6 0.012900681 -0.005275633 0.006760685 11 6 0.000211629 -0.018979810 0.011575748 12 1 0.010495782 0.011729271 -0.003520441 13 1 0.001833364 0.000455229 0.000283628 14 6 0.014979745 -0.013640609 0.014297513 15 6 0.007827182 -0.001630098 -0.014631121 16 6 0.007530343 0.003814106 0.011063525 17 1 -0.003201851 -0.000390428 -0.000834232 18 1 -0.004781682 0.001556338 -0.001144120 19 1 -0.002439365 0.000510387 -0.002409094 20 6 -0.007249207 0.011535235 0.008474989 21 1 -0.000237583 -0.002594868 -0.001648022 22 1 -0.000132560 -0.001906326 -0.002723373 23 1 0.009900005 -0.003092052 0.001885474 24 1 -0.000555883 -0.002858490 0.003285209 25 1 -0.006174552 0.002818988 -0.004968563 26 1 0.001397182 0.007972135 -0.003032572 27 1 -0.002819214 -0.004543977 0.001573360 28 1 -0.004455034 -0.001879837 -0.004915120 29 6 0.048079149 0.034059215 -0.012466803 30 8 -0.016335443 -0.004856991 -0.004907531 31 1 -0.041363618 -0.013379906 -0.008033374 32 8 -0.024168736 -0.028909810 0.009327054 33 1 0.002884175 -0.001363658 0.003040607 ------------------------------------------------------------------- Cartesian Forces: Max 0.048079149 RMS 0.010896972 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 0.050450441 RMS 0.011215271 Search for a local minimum. Step number 3 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63506. Iteration 1 RMS(Cart)= 0.12196036 RMS(Int)= 0.00460496 Iteration 2 RMS(Cart)= 0.01722350 RMS(Int)= 0.00011887 Iteration 3 RMS(Cart)= 0.00013103 RMS(Int)= 0.00009552 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91946 0.01382 -0.00328 0.00000 -0.00328 2.91619 R2 3.02040 -0.02431 -0.03888 0.00000 -0.03888 2.98152 R3 2.96629 -0.03099 -0.01979 0.00000 -0.01979 2.94650 R4 2.06530 0.00122 -0.00194 0.00000 -0.00194 2.06336 R5 2.06342 0.00049 -0.00128 0.00000 -0.00128 2.06215 R6 2.06246 0.00170 -0.00094 0.00000 -0.00094 2.06152 R7 2.06109 -0.00346 -0.00045 0.00000 -0.00045 2.06064 R8 2.67913 -0.00679 0.00448 0.00000 0.00447 2.68361 R9 2.69441 -0.02585 -0.00090 0.00000 -0.00090 2.69351 R10 2.66428 -0.01511 0.00974 0.00000 0.00974 2.67402 R11 2.05779 -0.00365 0.00071 0.00000 0.00071 2.05850 R12 2.66480 -0.01182 0.00958 0.00000 0.00959 2.67439 R13 2.03621 0.00555 0.00832 0.00000 0.00832 2.04453 R14 2.65909 -0.00735 0.01160 0.00000 0.01161 2.67071 R15 2.95097 -0.01843 -0.01439 0.00000 -0.01439 2.93658 R16 2.67421 -0.01857 0.00625 0.00000 0.00626 2.68046 R17 2.05761 -0.00074 0.00077 0.00000 0.00077 2.05838 R18 2.01328 0.01545 0.01641 0.00000 0.01641 2.02969 R19 2.94220 -0.00724 -0.01129 0.00000 -0.01129 2.93090 R20 2.06551 0.00301 -0.00201 0.00000 -0.00201 2.06350 R21 2.06540 0.00327 -0.00198 0.00000 -0.00198 2.06343 R22 2.91272 0.00115 -0.00090 0.00000 -0.00090 2.91182 R23 2.93804 -0.00505 -0.00983 0.00000 -0.00983 2.92821 R24 2.06532 0.00351 -0.00195 0.00000 -0.00195 2.06337 R25 2.06430 0.00187 -0.00159 0.00000 -0.00159 2.06271 R26 2.06457 0.00274 -0.00168 0.00000 -0.00168 2.06289 R27 2.06408 0.00244 -0.00151 0.00000 -0.00151 2.06257 R28 2.06573 0.00170 -0.00209 0.00000 -0.00209 2.06364 R29 2.06505 0.00252 -0.00185 0.00000 -0.00185 2.06320 R30 2.03755 0.01046 0.00785 0.00000 0.00785 2.04540 R31 2.73640 -0.05045 0.03464 0.00000 0.03464 2.77103 R32 2.31422 -0.03035 0.03357 0.00000 0.03357 2.34779 R33 1.92225 -0.03923 0.02186 0.00000 0.02186 1.94410 A1 1.81971 0.02855 0.03111 0.00000 0.03068 1.85039 A2 1.80272 0.00261 0.03729 0.00000 0.03696 1.83968 A3 1.94633 -0.00879 -0.01141 0.00000 -0.01090 1.93543 A4 2.19865 -0.03460 -0.10147 0.00000 -0.10141 2.09723 A5 1.84823 0.00402 0.02242 0.00000 0.02262 1.87085 A6 1.84532 0.00802 0.02354 0.00000 0.02378 1.86909 A7 1.91764 0.00226 -0.00247 0.00000 -0.00247 1.91517 A8 1.91355 -0.00110 -0.00103 0.00000 -0.00103 1.91252 A9 1.91277 0.00952 -0.00075 0.00000 -0.00075 1.91202 A10 1.90672 -0.00161 0.00138 0.00000 0.00138 1.90810 A11 1.90647 -0.00486 0.00147 0.00000 0.00147 1.90794 A12 1.90660 -0.00431 0.00142 0.00000 0.00142 1.90802 A13 1.90618 0.04064 0.06641 0.00000 0.06642 1.97260 A14 2.36494 -0.04780 -0.09541 0.00000 -0.09540 2.26954 A15 2.01206 0.00717 0.02900 0.00000 0.02898 2.04104 A16 2.15376 -0.00585 -0.02097 0.00000 -0.02099 2.13277 A17 2.06664 0.00762 0.00981 0.00000 0.00981 2.07645 A18 2.06278 -0.00176 0.01117 0.00000 0.01118 2.07396 A19 2.10802 -0.00089 -0.00479 0.00000 -0.00478 2.10324 A20 2.06673 0.00095 0.00976 0.00000 0.00976 2.07649 A21 2.10834 -0.00006 -0.00492 0.00000 -0.00492 2.10342 A22 2.03730 0.00137 0.02019 0.00000 0.02021 2.05751 A23 2.21070 -0.00784 -0.04103 0.00000 -0.04104 2.16966 A24 2.03503 0.00648 0.02092 0.00000 0.02092 2.05595 A25 2.14012 -0.00151 -0.01610 0.00000 -0.01608 2.12404 A26 2.07119 0.00256 0.00817 0.00000 0.00816 2.07935 A27 2.07186 -0.00106 0.00793 0.00000 0.00792 2.07979 A28 2.11504 -0.00028 -0.00729 0.00000 -0.00730 2.10774 A29 2.12064 -0.00453 -0.00925 0.00000 -0.00925 2.11139 A30 2.04751 0.00481 0.01654 0.00000 0.01655 2.06405 A31 2.09836 -0.01074 -0.06631 0.00000 -0.06635 2.03200 A32 1.81696 0.00666 0.03321 0.00000 0.03329 1.85025 A33 1.89711 -0.00009 0.00463 0.00000 0.00457 1.90168 A34 1.89572 0.00072 0.00496 0.00000 0.00482 1.90054 A35 1.83211 0.00814 0.02795 0.00000 0.02808 1.86018 A36 1.92147 -0.00522 -0.00337 0.00000 -0.00317 1.91831 A37 1.90020 -0.00206 0.00355 0.00000 0.00349 1.90369 A38 1.96146 -0.00247 -0.01783 0.00000 -0.01779 1.94366 A39 1.89703 0.00234 0.00494 0.00000 0.00501 1.90204 A40 1.85799 0.00734 0.01850 0.00000 0.01847 1.87646 A41 1.91445 -0.00285 -0.00135 0.00000 -0.00136 1.91309 A42 1.93202 -0.00237 -0.00747 0.00000 -0.00744 1.92458 A43 1.91839 0.00248 -0.00273 0.00000 -0.00273 1.91566 A44 1.91770 0.00536 -0.00249 0.00000 -0.00249 1.91522 A45 1.91445 0.00192 -0.00134 0.00000 -0.00134 1.91310 A46 1.90385 -0.00365 0.00240 0.00000 0.00240 1.90625 A47 1.90451 -0.00267 0.00216 0.00000 0.00216 1.90667 A48 1.90478 -0.00358 0.00207 0.00000 0.00207 1.90685 A49 1.90919 0.00267 0.00054 0.00000 0.00055 1.90974 A50 1.90283 0.00195 0.00276 0.00000 0.00276 1.90559 A51 1.96544 0.00103 -0.01930 0.00000 -0.01929 1.94615 A52 1.90390 -0.00273 0.00238 0.00000 0.00238 1.90628 A53 1.89344 -0.00160 0.00612 0.00000 0.00614 1.89958 A54 1.88818 -0.00152 0.00793 0.00000 0.00793 1.89611 A55 1.95309 -0.02055 0.04984 0.00000 0.04984 2.00293 A56 2.31914 -0.01770 -0.07928 0.00000 -0.07928 2.23987 A57 2.01095 0.03825 0.02943 0.00000 0.02943 2.04038 A58 2.02438 -0.03917 0.02470 0.00000 0.02470 2.04908 D1 3.02956 0.01419 0.03975 0.00000 0.03986 3.06942 D2 -1.15791 0.01293 0.03928 0.00000 0.03939 -1.11851 D3 0.93464 0.01284 0.03994 0.00000 0.04005 0.97469 D4 -0.93125 -0.00894 -0.04113 0.00000 -0.04125 -0.97250 D5 1.16446 -0.01020 -0.04160 0.00000 -0.04171 1.12275 D6 -3.02618 -0.01030 -0.04095 0.00000 -0.04106 -3.06724 D7 1.04291 -0.00203 0.00151 0.00000 0.00152 1.04443 D8 3.13862 -0.00329 0.00105 0.00000 0.00105 3.13968 D9 -1.05201 -0.00339 0.00170 0.00000 0.00171 -1.05031 D10 -1.04245 -0.00493 -0.00122 0.00000 -0.00100 -1.04346 D11 2.09593 -0.00214 -0.00007 0.00000 0.00016 2.09610 D12 -3.11110 -0.01249 -0.01108 0.00000 -0.01125 -3.12235 D13 0.02729 -0.00969 -0.00993 0.00000 -0.01009 0.01720 D14 1.01295 -0.00008 0.01192 0.00000 0.01185 1.02480 D15 -2.13185 0.00272 0.01307 0.00000 0.01302 -2.11883 D16 1.03673 -0.00707 0.00301 0.00000 0.00269 1.03942 D17 -2.10274 -0.00755 0.00225 0.00000 0.00192 -2.10082 D18 3.11297 0.01234 0.01051 0.00000 0.01072 3.12369 D19 -0.02651 0.01186 0.00975 0.00000 0.00995 -0.01655 D20 -1.00984 -0.00169 -0.01289 0.00000 -0.01277 -1.02261 D21 2.13387 -0.00217 -0.01365 0.00000 -0.01354 2.12033 D22 -3.14028 0.00074 -0.00052 0.00000 -0.00055 -3.14083 D23 0.00481 -0.00079 -0.00177 0.00000 -0.00181 0.00300 D24 0.00380 -0.00130 -0.00130 0.00000 -0.00128 0.00251 D25 -3.13430 -0.00283 -0.00255 0.00000 -0.00254 -3.13684 D26 -3.14029 -0.00117 -0.00049 0.00000 -0.00050 -3.14080 D27 -0.00044 -0.00172 0.00012 0.00000 0.00010 -0.00035 D28 -0.00205 0.00179 0.00073 0.00000 0.00074 -0.00131 D29 3.13780 0.00124 0.00134 0.00000 0.00134 3.13914 D30 0.00274 0.00002 -0.00102 0.00000 -0.00104 0.00170 D31 -3.12417 -0.00012 -0.00619 0.00000 -0.00621 -3.13037 D32 3.14085 0.00158 0.00023 0.00000 0.00021 3.14106 D33 0.01394 0.00144 -0.00494 0.00000 -0.00495 0.00899 D34 -0.01072 0.00081 0.00374 0.00000 0.00373 -0.00699 D35 -3.13290 0.00058 -0.00318 0.00000 -0.00324 -3.13613 D36 3.11584 0.00096 0.00909 0.00000 0.00910 3.12494 D37 -0.00634 0.00073 0.00216 0.00000 0.00213 -0.00421 D38 0.01262 -0.00028 -0.00439 0.00000 -0.00436 0.00825 D39 -3.13362 -0.00059 -0.00273 0.00000 -0.00269 -3.13632 D40 3.13679 -0.00024 0.00151 0.00000 0.00143 3.13823 D41 -0.00945 -0.00054 0.00317 0.00000 0.00310 -0.00635 D42 -0.05421 0.00039 0.01871 0.00000 0.01852 -0.03569 D43 2.07206 -0.00011 0.00829 0.00000 0.00847 2.08053 D44 -2.16349 -0.00276 0.02449 0.00000 0.02455 -2.13894 D45 3.10677 0.00021 0.01179 0.00000 0.01157 3.11834 D46 -1.05014 -0.00028 0.00137 0.00000 0.00152 -1.04862 D47 0.99749 -0.00293 0.01758 0.00000 0.01760 1.01509 D48 -0.00637 -0.00106 0.00222 0.00000 0.00220 -0.00416 D49 3.13690 -0.00053 0.00165 0.00000 0.00164 3.13854 D50 3.13988 -0.00077 0.00056 0.00000 0.00053 3.14041 D51 -0.00005 -0.00023 -0.00001 0.00000 -0.00003 -0.00007 D52 3.09833 -0.00326 0.01497 0.00000 0.01485 3.11318 D53 -1.13095 0.00302 0.02927 0.00000 0.02915 -1.10180 D54 1.01365 0.00001 0.01160 0.00000 0.01150 1.02515 D55 1.01099 -0.00523 0.01281 0.00000 0.01283 1.02382 D56 3.06491 0.00104 0.02710 0.00000 0.02713 3.09203 D57 -1.07368 -0.00196 0.00944 0.00000 0.00948 -1.06420 D58 -1.04381 -0.00377 -0.00102 0.00000 -0.00094 -1.04475 D59 1.01011 0.00250 0.01328 0.00000 0.01336 1.02347 D60 -3.12848 -0.00050 -0.00439 0.00000 -0.00429 -3.13277 D61 -3.12712 -0.00026 -0.00515 0.00000 -0.00517 -3.13229 D62 -1.03188 0.00015 -0.00545 0.00000 -0.00547 -1.03735 D63 1.06205 0.00028 -0.00528 0.00000 -0.00530 1.05675 D64 1.03771 -0.00043 0.00336 0.00000 0.00337 1.04108 D65 3.13296 -0.00002 0.00306 0.00000 0.00307 3.13603 D66 -1.05630 0.00011 0.00322 0.00000 0.00323 -1.05307 D67 -1.05333 -0.00031 0.00219 0.00000 0.00221 -1.05112 D68 1.04192 0.00010 0.00189 0.00000 0.00190 1.04382 D69 3.13584 0.00022 0.00206 0.00000 0.00207 3.13791 D70 -3.12025 -0.00005 -0.00764 0.00000 -0.00769 -3.12794 D71 -1.03965 -0.00061 -0.00276 0.00000 -0.00281 -1.04246 D72 1.05614 -0.00054 -0.00324 0.00000 -0.00328 1.05286 D73 -1.04147 0.00071 -0.00200 0.00000 -0.00200 -1.04346 D74 1.03913 0.00014 0.00287 0.00000 0.00289 1.04202 D75 3.13492 0.00021 0.00239 0.00000 0.00241 3.13733 D76 1.03814 0.00037 0.00325 0.00000 0.00328 1.04142 D77 3.11874 -0.00020 0.00813 0.00000 0.00816 3.12691 D78 -1.06865 -0.00013 0.00765 0.00000 0.00769 -1.06097 D79 -3.14024 -0.00029 -0.00045 0.00000 -0.00044 -3.14068 D80 -0.00036 0.00004 0.00010 0.00000 0.00009 -0.00027 Item Value Threshold Converged? Maximum Force 0.050450 0.000450 NO RMS Force 0.011215 0.000300 NO Maximum Displacement 0.761401 0.001800 NO RMS Displacement 0.136825 0.001200 NO Predicted change in Energy=-1.130814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088087 0.184315 -0.086983 2 6 0 -0.028145 0.160185 1.451625 3 1 0 0.963335 0.051627 1.894330 4 1 0 -0.478622 1.091090 1.798858 5 1 0 -0.653504 -0.679224 1.757206 6 6 0 -1.390749 0.233711 -0.634618 7 6 0 -2.170148 -0.882551 -0.230650 8 6 0 -3.523920 -1.035019 -0.613227 9 6 0 -4.154387 -0.063562 -1.426641 10 6 0 -3.392187 1.055961 -1.830461 11 6 0 -2.034641 1.210083 -1.449295 12 1 0 -1.506581 2.081223 -1.789711 13 1 0 -3.858659 1.818636 -2.452710 14 6 0 -5.634995 -0.138401 -1.892505 15 6 0 -6.432563 -1.395644 -1.458079 16 6 0 -7.880132 -1.276237 -1.972442 17 1 0 -8.454569 -2.151832 -1.664515 18 1 0 -8.344826 -0.378483 -1.560427 19 1 0 -7.877689 -1.212564 -3.062047 20 6 0 -5.826842 -2.686115 -2.065427 21 1 0 -6.419330 -3.548007 -1.751375 22 1 0 -5.846998 -2.613710 -3.154635 23 1 0 -4.802543 -2.831519 -1.747293 24 1 0 -6.434788 -1.455570 -0.367836 25 1 0 -6.124128 0.748834 -1.485158 26 1 0 -5.665330 -0.111811 -2.983679 27 1 0 -4.072044 -1.901154 -0.266936 28 1 0 -1.712267 -1.646602 0.396381 29 6 0 1.081905 1.341756 -0.409193 30 8 0 2.416579 1.186534 0.177992 31 1 0 3.104967 1.928029 -0.008244 32 8 0 0.882352 2.361685 -1.089984 33 1 0 0.538949 -0.738363 -0.457925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543181 0.000000 3 H 2.170085 1.091241 0.000000 4 H 2.167901 1.090909 1.780123 0.000000 5 H 2.167185 1.090441 1.779639 1.779418 0.000000 6 C 1.577752 2.492891 3.459833 2.736582 2.664170 7 C 2.501694 2.916423 3.899609 3.297790 2.508610 8 C 3.848416 4.232324 5.253961 4.428582 3.739630 9 C 4.455863 5.035905 6.101901 5.024769 4.772012 10 C 3.988959 4.784483 5.818362 4.654251 4.835557 11 C 2.722879 3.680169 4.637856 3.603589 3.969719 12 H 3.006744 4.047519 4.877695 3.861980 4.574760 13 H 4.883081 5.715516 6.728351 5.479946 5.851130 14 C 6.009803 6.535222 7.610138 6.459566 6.199043 15 C 6.847996 7.204411 8.248184 7.227786 6.651979 16 C 8.317493 8.685691 9.742795 8.637667 8.154192 17 H 8.995731 9.276873 10.306189 9.280476 8.644846 18 H 8.579150 8.861704 9.937918 8.678802 8.381740 19 H 8.617184 9.158221 10.214086 9.147754 8.700488 20 C 6.865858 7.354996 8.323546 7.602857 6.738216 21 H 7.684199 8.053393 8.986227 8.331710 7.333812 22 H 7.243250 7.922826 8.886884 8.190366 7.405457 23 H 5.980815 6.479062 7.404006 6.830691 5.841953 24 H 6.731716 6.853187 7.881704 6.830516 6.208201 25 H 6.392589 6.792069 7.882840 6.540156 6.517668 26 H 6.448282 7.178004 8.231700 7.156924 6.922163 27 H 4.657065 4.853420 5.817170 5.112114 4.156522 28 H 2.612886 2.685942 3.505236 3.314178 1.977029 29 C 1.559218 2.467988 2.642860 2.715431 3.433553 30 O 2.548829 2.941464 2.519077 3.319414 3.924332 31 H 3.485442 3.882381 3.424509 4.099780 4.903131 32 O 2.525431 3.483587 3.774792 3.436869 4.439872 33 H 1.091884 2.185261 2.517398 3.078217 2.516396 6 7 8 9 10 6 C 0.000000 7 C 1.420103 0.000000 8 C 2.482046 1.415030 0.000000 9 C 2.890219 2.457303 1.415224 0.000000 10 C 2.472224 2.794745 2.423058 1.413277 0.000000 11 C 1.425342 2.425402 2.820895 2.473057 1.418440 12 H 2.181962 3.413934 3.894193 3.426776 2.146703 13 H 3.450801 3.883945 3.411612 2.164011 1.089249 14 C 4.442339 3.914165 2.626236 1.553973 2.541759 15 C 5.362161 4.465201 3.050250 2.639227 3.923381 16 C 6.795720 5.982703 4.569708 3.955965 5.059739 17 H 7.526557 6.569703 5.163698 4.786337 5.995431 18 H 7.042094 6.336327 4.956749 4.204385 5.163253 19 H 7.075628 6.379791 4.998354 4.225842 5.175204 20 C 5.500138 4.471091 3.184093 3.175365 4.470558 21 H 6.390240 5.241451 3.999236 4.168547 5.510569 22 H 5.858024 5.006578 3.787837 3.514847 4.609340 23 H 4.719536 3.609458 2.479595 2.860859 4.136245 24 H 5.326084 4.305150 2.951310 2.873844 4.207669 25 H 4.836698 4.457483 3.271617 2.131500 2.770751 26 H 4.889735 4.515473 3.325205 2.170171 2.803708 27 H 3.447054 2.157794 1.081918 2.174498 3.413407 28 H 2.168388 1.089311 2.162274 3.434148 3.883916 29 C 2.718934 3.944017 5.186937 5.516237 4.703104 30 O 4.007986 5.048383 6.391468 6.878603 6.147577 31 H 4.845052 5.981277 7.286139 7.660059 6.803969 32 O 3.146842 4.536659 5.583917 5.600348 4.530442 33 H 2.167921 2.722435 4.076645 4.839542 4.534015 11 12 13 14 15 11 C 0.000000 12 H 1.074064 0.000000 13 H 2.168922 2.457802 0.000000 14 C 3.870064 4.688401 2.701702 0.000000 15 C 5.111909 6.038533 4.236257 1.550967 0.000000 16 C 6.373793 7.206114 5.097170 2.518273 1.540871 17 H 7.250123 8.136889 6.124399 3.472158 2.168628 18 H 6.508021 7.270785 5.074367 2.740638 2.168373 19 H 6.527741 7.284153 5.070707 2.747968 2.166708 20 C 5.471816 6.439580 4.931179 2.560773 1.549544 21 H 6.477359 7.471600 5.987468 3.501502 2.172295 22 H 5.662477 6.537938 4.908348 2.786588 2.169073 23 H 4.907610 5.916097 4.797132 2.822578 2.191426 24 H 5.257048 6.230397 4.658709 2.167768 1.091890 25 H 4.115573 4.815574 2.685700 1.091956 2.166714 26 H 4.157359 4.850788 2.696778 1.091919 2.136429 27 H 3.902407 4.975919 4.319720 2.862270 2.691916 28 H 3.416298 4.326428 4.973147 4.785548 5.077716 29 C 3.288162 3.025377 5.367733 7.036181 8.066025 30 O 4.739407 4.479231 6.833649 8.418448 9.362248 31 H 5.385875 4.946056 7.381021 9.176466 10.203593 32 O 3.156602 2.505050 4.962772 7.026399 8.231706 33 H 3.376777 3.729332 5.464098 6.366755 7.073493 16 17 18 19 20 16 C 0.000000 17 H 1.091542 0.000000 18 H 1.091632 1.779788 0.000000 19 H 1.091466 1.779918 1.780104 0.000000 20 C 2.492469 2.711298 3.452598 2.714881 0.000000 21 H 2.709935 2.469625 3.713473 3.049420 1.092029 22 H 2.705559 3.038621 3.711723 2.468905 1.091799 23 H 3.455596 3.715659 4.312781 3.715658 1.082377 24 H 2.167012 2.499135 2.496124 3.065907 2.183037 25 H 2.724318 3.725183 2.491588 3.067350 3.496279 26 H 2.698859 3.698883 3.045728 2.472314 2.737940 27 H 4.219100 4.606799 4.716812 4.771764 2.632499 28 H 6.617481 7.068324 7.030510 7.082481 4.906202 29 C 9.466560 10.233540 9.651312 9.686925 8.166863 30 O 10.803327 11.520477 11.012685 11.055563 9.379996 31 H 11.610246 12.369778 11.782489 11.824034 10.261557 32 O 9.528606 10.386530 9.636942 9.664502 8.452518 33 H 8.571114 9.183525 8.959157 8.823045 6.848438 21 22 23 24 25 21 H 0.000000 22 H 1.780342 0.000000 23 H 1.768438 1.766051 0.000000 24 H 2.508527 3.074579 2.541724 0.000000 25 H 4.315189 3.764393 3.825471 2.490846 0.000000 26 H 3.727538 2.514305 3.109640 3.039800 1.787951 27 H 3.228845 3.463669 1.894905 2.406509 3.566167 28 H 5.512227 5.535433 3.943244 4.787769 5.361233 29 C 9.054268 8.437586 7.337129 8.020438 7.310005 30 O 10.208410 9.686844 8.483348 9.253396 8.712137 31 H 11.123746 10.519736 9.391822 10.128424 9.420614 32 O 9.416818 8.619830 7.727836 8.284531 7.200570 33 H 7.614773 7.181190 5.880077 7.011099 6.903880 26 27 28 29 30 26 H 0.000000 27 H 3.622292 0.000000 28 H 5.422831 2.464414 0.000000 29 C 7.366547 6.090968 4.169728 0.000000 30 O 8.774913 7.199584 5.012157 1.466368 0.000000 31 H 9.483263 8.138738 6.012275 2.144121 1.028775 32 O 7.250958 6.587506 5.000768 1.242398 2.311406 33 H 6.727932 4.759182 2.573462 2.150365 2.763171 31 32 33 31 H 0.000000 32 O 2.509629 0.000000 33 H 3.727776 3.182408 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.712551 0.641372 0.214084 2 6 0 2.939013 1.536123 -1.022662 3 1 0 3.921112 2.007841 -0.961250 4 1 0 2.885951 0.929222 -1.927614 5 1 0 2.169784 2.308087 -1.060340 6 6 0 1.238064 0.093600 0.091070 7 6 0 0.262903 1.125530 0.061482 8 6 0 -1.121411 0.851985 -0.044153 9 6 0 -1.586063 -0.482458 -0.123019 10 6 0 -0.625778 -1.519152 -0.101338 11 6 0 0.762224 -1.247267 0.005915 12 1 0 1.443476 -2.077513 0.020129 13 1 0 -0.960576 -2.553658 -0.165913 14 6 0 -3.082300 -0.883100 -0.247890 15 6 0 -4.110922 0.277634 -0.236432 16 6 0 -5.527540 -0.303222 -0.409873 17 1 0 -6.260281 0.505818 -0.412883 18 1 0 -5.589589 -0.847780 -1.353942 19 1 0 -5.747464 -0.984697 0.413853 20 6 0 -4.082674 1.043623 1.110249 21 1 0 -4.826536 1.842841 1.089046 22 1 0 -4.320728 0.352426 1.921175 23 1 0 -3.109202 1.477167 1.299806 24 1 0 -3.889501 0.956489 -1.062478 25 1 0 -3.171233 -1.425046 -1.191688 26 1 0 -3.344315 -1.539857 0.584158 27 1 0 -1.818380 1.679008 -0.072675 28 1 0 0.590391 2.162801 0.119936 29 6 0 3.916908 -0.348699 0.235165 30 8 0 5.234210 0.288549 0.329313 31 1 0 6.058086 -0.327363 0.345435 32 8 0 3.895279 -1.589747 0.181443 33 1 0 2.763242 1.227980 1.133612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8648443 0.2158996 0.2017891 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 941.5553026849 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.67D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007457 -0.000001 -0.001694 Ang= 0.88 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.014737 -0.000075 0.002513 Ang= -1.71 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) = -656.660376234 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0107 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 -0.005644460 0.022972145 0.001584508 2 6 0.009910059 -0.006538516 0.001832869 3 1 0.000349148 0.000040926 0.003245608 4 1 -0.001464694 0.000803666 0.001834605 5 1 0.001022194 0.002109963 0.004228294 6 6 -0.001820561 -0.001316588 -0.007498183 7 6 -0.009817102 0.008653800 -0.010844393 8 6 0.013521467 0.016849558 -0.002181652 9 6 -0.001504930 0.001024805 -0.002944696 10 6 0.013834081 -0.011293523 0.011006044 11 6 -0.006872337 -0.016604668 0.007743132 12 1 0.006968668 0.004754643 -0.000606829 13 1 0.001450409 -0.000374040 0.000677282 14 6 0.016449163 -0.014610979 0.017223877 15 6 0.003538854 -0.000335899 -0.017763279 16 6 0.008540100 0.002303912 0.010831952 17 1 -0.004060157 -0.000863149 -0.000896820 18 1 -0.005101675 0.001746032 -0.001018692 19 1 -0.002700487 0.000341705 -0.002926043 20 6 -0.006727108 0.008559612 0.007960745 21 1 -0.000399808 -0.003683345 -0.001577834 22 1 0.000227372 -0.002141312 -0.003238712 23 1 0.004398505 -0.004759215 -0.002427795 24 1 -0.000446413 -0.001505963 0.004030901 25 1 -0.004634104 0.003855322 -0.004012148 26 1 0.000117956 0.006096101 -0.003689939 27 1 0.001135198 0.000765013 0.002493909 28 1 -0.002908763 -0.000581600 -0.003095018 29 6 0.039586628 0.057688862 -0.029423261 30 8 -0.022510170 -0.000655406 -0.008522166 31 1 -0.046020098 -0.022811937 -0.003375912 32 8 -0.002371223 -0.048668399 0.029570666 33 1 0.003954286 -0.001821524 0.001778981 ------------------------------------------------------------------- Cartesian Forces: Max 0.057688862 RMS 0.012916417 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 0.064655780 RMS 0.010886071 Search for a local minimum. Step number 4 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00245 0.00264 0.00369 0.01081 Eigenvalues --- 0.01179 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01768 0.03684 0.03949 Eigenvalues --- 0.04243 0.04473 0.04770 0.05316 0.05499 Eigenvalues --- 0.05589 0.05670 0.05681 0.05684 0.05700 Eigenvalues --- 0.05707 0.05763 0.09705 0.13101 0.15240 Eigenvalues --- 0.15837 0.15987 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16228 Eigenvalues --- 0.17452 0.19321 0.21733 0.22050 0.22952 Eigenvalues --- 0.24097 0.24359 0.24999 0.25000 0.27979 Eigenvalues --- 0.28300 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.32078 0.34231 0.34780 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 0.38191 Eigenvalues --- 0.38730 0.39594 0.41451 0.41646 0.41790 Eigenvalues --- 0.41790 0.49797 0.72782 RFO step: Lambda=-6.00566770D-02 EMin= 2.36495220D-03 Quartic linear search produced a step of -0.02402. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.15116777 RMS(Int)= 0.00523605 Iteration 2 RMS(Cart)= 0.01016808 RMS(Int)= 0.00028636 Iteration 3 RMS(Cart)= 0.00002833 RMS(Int)= 0.00028603 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91619 0.01042 -0.00005 0.02226 0.02222 2.93841 R2 2.98152 -0.02087 -0.00054 -0.04307 -0.04361 2.93791 R3 2.94650 -0.02826 -0.00027 -0.05942 -0.05969 2.88680 R4 2.06336 0.00257 -0.00003 0.00470 0.00468 2.06804 R5 2.06215 0.00163 -0.00002 0.00299 0.00297 2.06512 R6 2.06152 0.00187 -0.00001 0.00340 0.00339 2.06491 R7 2.06064 -0.00102 -0.00001 -0.00181 -0.00181 2.05882 R8 2.68361 -0.01447 0.00006 -0.02261 -0.02255 2.66106 R9 2.69351 -0.02633 -0.00001 -0.04089 -0.04090 2.65260 R10 2.67402 -0.01847 0.00013 -0.02845 -0.02832 2.64570 R11 2.05850 -0.00260 0.00001 -0.00469 -0.00468 2.05382 R12 2.67439 -0.01343 0.00013 -0.02050 -0.02037 2.65401 R13 2.04453 -0.00039 0.00011 -0.00109 -0.00097 2.04355 R14 2.67071 -0.01192 0.00016 -0.01861 -0.01845 2.65225 R15 2.93658 -0.00927 -0.00020 -0.01902 -0.01922 2.91736 R16 2.68046 -0.02086 0.00009 -0.03261 -0.03252 2.64795 R17 2.05838 -0.00127 0.00001 -0.00232 -0.00231 2.05607 R18 2.02969 0.00747 0.00023 0.01282 0.01305 2.04274 R19 2.93090 -0.00030 -0.00016 -0.00008 -0.00024 2.93066 R20 2.06350 0.00371 -0.00003 0.00676 0.00673 2.07023 R21 2.06343 0.00383 -0.00003 0.00697 0.00694 2.07037 R22 2.91182 0.00139 -0.00001 0.00300 0.00299 2.91481 R23 2.92821 0.00043 -0.00014 0.00137 0.00123 2.92945 R24 2.06337 0.00411 -0.00003 0.00747 0.00744 2.07081 R25 2.06271 0.00258 -0.00002 0.00470 0.00468 2.06739 R26 2.06289 0.00322 -0.00002 0.00587 0.00584 2.06873 R27 2.06257 0.00293 -0.00002 0.00534 0.00532 2.06789 R28 2.06364 0.00267 -0.00003 0.00489 0.00486 2.06850 R29 2.06320 0.00309 -0.00003 0.00563 0.00560 2.06880 R30 2.04540 0.00409 0.00011 0.00697 0.00708 2.05248 R31 2.77103 -0.06466 0.00048 -0.12508 -0.12461 2.64643 R32 2.34779 -0.05578 0.00046 -0.05205 -0.05158 2.29621 R33 1.94410 -0.04662 0.00030 -0.07547 -0.07517 1.86894 A1 1.85039 0.02068 0.00044 0.07021 0.07124 1.92162 A2 1.83968 0.00270 0.00052 0.01326 0.01534 1.85502 A3 1.93543 -0.00748 -0.00017 -0.01449 -0.01524 1.92019 A4 2.09723 -0.02246 -0.00140 -0.07356 -0.07583 2.02141 A5 1.87085 0.00211 0.00030 0.00858 0.00757 1.87842 A6 1.86909 0.00421 0.00032 -0.00306 -0.00345 1.86565 A7 1.91517 0.00292 -0.00003 0.01022 0.01011 1.92528 A8 1.91252 0.00016 -0.00001 -0.00023 -0.00025 1.91227 A9 1.91202 0.00607 -0.00001 0.02068 0.02058 1.93260 A10 1.90810 -0.00193 0.00002 -0.00737 -0.00735 1.90075 A11 1.90794 -0.00384 0.00002 -0.01126 -0.01139 1.89655 A12 1.90802 -0.00343 0.00002 -0.01221 -0.01221 1.89581 A13 1.97260 0.02261 0.00092 0.05172 0.05261 2.02521 A14 2.26954 -0.02568 -0.00132 -0.05697 -0.05831 2.21123 A15 2.04104 0.00307 0.00040 0.00527 0.00566 2.04670 A16 2.13277 -0.00201 -0.00029 -0.00427 -0.00456 2.12821 A17 2.07645 0.00386 0.00014 0.01168 0.01181 2.08826 A18 2.07396 -0.00185 0.00015 -0.00739 -0.00725 2.06671 A19 2.10324 0.00137 -0.00007 0.00502 0.00495 2.10818 A20 2.07649 -0.00262 0.00013 -0.00933 -0.00921 2.06728 A21 2.10342 0.00124 -0.00007 0.00423 0.00415 2.10758 A22 2.05751 -0.00518 0.00028 -0.01234 -0.01208 2.04543 A23 2.16966 0.00812 -0.00057 0.02063 0.02004 2.18970 A24 2.05595 -0.00295 0.00029 -0.00843 -0.00816 2.04779 A25 2.12404 0.00323 -0.00022 0.00872 0.00850 2.13254 A26 2.07935 -0.00054 0.00011 -0.00081 -0.00070 2.07865 A27 2.07979 -0.00269 0.00011 -0.00793 -0.00782 2.07197 A28 2.10774 -0.00048 -0.00010 -0.00243 -0.00253 2.10522 A29 2.11139 -0.00377 -0.00013 -0.01180 -0.01193 2.09946 A30 2.06405 0.00426 0.00023 0.01422 0.01444 2.07850 A31 2.03200 0.01620 -0.00091 0.05004 0.04890 2.08090 A32 1.85025 -0.00588 0.00046 -0.01795 -0.01760 1.83265 A33 1.90168 -0.00340 0.00007 -0.00343 -0.00380 1.89789 A34 1.90054 -0.00269 0.00007 -0.00588 -0.00575 1.89479 A35 1.86018 -0.00331 0.00038 -0.00456 -0.00454 1.85565 A36 1.91831 -0.00145 -0.00005 -0.02145 -0.02168 1.89662 A37 1.90369 -0.00222 0.00005 -0.00699 -0.00703 1.89667 A38 1.94366 0.00447 -0.00025 0.02103 0.02077 1.96444 A39 1.90204 -0.00052 0.00007 -0.00245 -0.00255 1.89949 A40 1.87646 -0.00020 0.00026 0.00019 0.00047 1.87693 A41 1.91309 -0.00116 -0.00002 -0.01393 -0.01398 1.89911 A42 1.92458 -0.00046 -0.00010 0.00155 0.00139 1.92598 A43 1.91566 0.00336 -0.00004 0.01130 0.01118 1.92684 A44 1.91522 0.00527 -0.00003 0.01810 0.01796 1.93318 A45 1.91310 0.00214 -0.00002 0.00679 0.00672 1.91983 A46 1.90625 -0.00401 0.00003 -0.01266 -0.01275 1.89350 A47 1.90667 -0.00314 0.00003 -0.01142 -0.01142 1.89525 A48 1.90685 -0.00371 0.00003 -0.01241 -0.01246 1.89439 A49 1.90974 0.00228 0.00001 0.00739 0.00729 1.91703 A50 1.90559 0.00104 0.00004 0.00196 0.00196 1.90756 A51 1.94615 0.00730 -0.00027 0.02686 0.02645 1.97260 A52 1.90628 -0.00300 0.00003 -0.01335 -0.01331 1.89298 A53 1.89958 -0.00383 0.00008 -0.01039 -0.01050 1.88908 A54 1.89611 -0.00403 0.00011 -0.01337 -0.01333 1.88278 A55 2.00293 -0.02681 0.00069 -0.06523 -0.06455 1.93839 A56 2.23987 -0.00030 -0.00109 0.00212 0.00102 2.24089 A57 2.04038 0.02710 0.00041 0.06311 0.06351 2.10390 A58 2.04908 -0.04241 0.00034 -0.14249 -0.14215 1.90693 D1 3.06942 0.00847 0.00055 0.03204 0.03214 3.10156 D2 -1.11851 0.00801 0.00054 0.02916 0.02920 -1.08931 D3 0.97469 0.00763 0.00055 0.02676 0.02677 1.00146 D4 -0.97250 -0.00471 -0.00056 -0.00713 -0.00720 -0.97970 D5 1.12275 -0.00518 -0.00057 -0.01001 -0.01014 1.11261 D6 -3.06724 -0.00556 -0.00056 -0.01242 -0.01257 -3.07980 D7 1.04443 -0.00192 0.00002 -0.01045 -0.01034 1.03409 D8 3.13968 -0.00238 0.00001 -0.01333 -0.01328 3.12640 D9 -1.05031 -0.00276 0.00002 -0.01574 -0.01571 -1.06602 D10 -1.04346 -0.00193 -0.00002 -0.03241 -0.03354 -1.07700 D11 2.09610 -0.00079 -0.00001 -0.02093 -0.02209 2.07400 D12 -3.12235 -0.00792 -0.00015 -0.05995 -0.05919 3.10164 D13 0.01720 -0.00679 -0.00013 -0.04847 -0.04775 -0.03054 D14 1.02480 0.00095 0.00017 -0.00927 -0.00884 1.01597 D15 -2.11883 0.00209 0.00018 0.00220 0.00261 -2.11622 D16 1.03942 -0.00645 0.00005 -0.01861 -0.01842 1.02101 D17 -2.10082 -0.00607 0.00004 -0.01412 -0.01397 -2.11479 D18 3.12369 0.00868 0.00014 0.03786 0.03745 -3.12204 D19 -0.01655 0.00906 0.00013 0.04235 0.04190 0.02535 D20 -1.02261 -0.00119 -0.00018 -0.00707 -0.00680 -1.02941 D21 2.12033 -0.00081 -0.00019 -0.00258 -0.00235 2.11798 D22 -3.14083 0.00048 -0.00001 0.00525 0.00562 -3.13521 D23 0.00300 -0.00011 -0.00002 -0.00026 0.00002 0.00302 D24 0.00251 -0.00045 -0.00002 -0.00452 -0.00462 -0.00210 D25 -3.13684 -0.00105 -0.00004 -0.01003 -0.01022 3.13612 D26 -3.14080 -0.00035 -0.00001 -0.00366 -0.00339 3.13900 D27 -0.00035 -0.00079 0.00000 -0.00798 -0.00772 -0.00807 D28 -0.00131 0.00084 0.00001 0.00823 0.00822 0.00691 D29 3.13914 0.00040 0.00002 0.00391 0.00390 -3.14015 D30 0.00170 0.00015 -0.00001 0.00179 0.00186 0.00356 D31 -3.13037 0.00107 -0.00008 0.01062 0.01056 -3.11982 D32 3.14106 0.00075 0.00000 0.00731 0.00742 -3.13470 D33 0.00899 0.00167 -0.00007 0.01615 0.01612 0.02510 D34 -0.00699 -0.00018 0.00005 -0.00248 -0.00243 -0.00941 D35 -3.13613 0.00108 -0.00004 0.01075 0.01076 -3.12538 D36 3.12494 -0.00113 0.00013 -0.01152 -0.01139 3.11354 D37 -0.00421 0.00013 0.00003 0.00171 0.00179 -0.00242 D38 0.00825 0.00059 -0.00006 0.00636 0.00623 0.01448 D39 -3.13632 0.00018 -0.00004 0.00234 0.00227 -3.13405 D40 3.13823 -0.00050 0.00002 -0.00577 -0.00565 3.13258 D41 -0.00635 -0.00092 0.00005 -0.00980 -0.00961 -0.01596 D42 -0.03569 -0.00305 0.00026 -0.03774 -0.03740 -0.07309 D43 2.08053 -0.00062 0.00011 -0.02698 -0.02703 2.05350 D44 -2.13894 -0.00725 0.00034 -0.06368 -0.06338 -2.20232 D45 3.11834 -0.00177 0.00017 -0.02450 -0.02417 3.09416 D46 -1.04862 0.00066 0.00002 -0.01374 -0.01381 -1.06243 D47 1.01509 -0.00598 0.00024 -0.05044 -0.05016 0.96493 D48 -0.00416 -0.00096 0.00003 -0.00953 -0.00942 -0.01359 D49 3.13854 -0.00053 0.00002 -0.00530 -0.00513 3.13341 D50 3.14041 -0.00055 0.00001 -0.00551 -0.00549 3.13492 D51 -0.00007 -0.00012 0.00000 -0.00129 -0.00120 -0.00127 D52 3.11318 -0.00523 0.00021 -0.05326 -0.05308 3.06010 D53 -1.10180 -0.00417 0.00041 -0.04471 -0.04435 -1.14615 D54 1.02515 -0.00220 0.00016 -0.03078 -0.03065 0.99450 D55 1.02382 -0.00647 0.00018 -0.05921 -0.05905 0.96477 D56 3.09203 -0.00541 0.00037 -0.05065 -0.05032 3.04171 D57 -1.06420 -0.00343 0.00013 -0.03673 -0.03662 -1.10083 D58 -1.04475 -0.00152 -0.00002 -0.02829 -0.02824 -1.07298 D59 1.02347 -0.00046 0.00018 -0.01973 -0.01951 1.00396 D60 -3.13277 0.00151 -0.00006 -0.00581 -0.00581 -3.13858 D61 -3.13229 0.00192 -0.00007 0.01037 0.01023 -3.12206 D62 -1.03735 0.00234 -0.00007 0.01307 0.01297 -1.02437 D63 1.05675 0.00237 -0.00007 0.01321 0.01311 1.06986 D64 1.04108 -0.00207 0.00005 -0.01105 -0.01101 1.03007 D65 3.13603 -0.00165 0.00004 -0.00835 -0.00827 3.12775 D66 -1.05307 -0.00162 0.00004 -0.00821 -0.00813 -1.06120 D67 -1.05112 -0.00074 0.00003 -0.00512 -0.00510 -1.05622 D68 1.04382 -0.00032 0.00003 -0.00242 -0.00235 1.04147 D69 3.13791 -0.00029 0.00003 -0.00228 -0.00221 3.13570 D70 -3.12794 0.00167 -0.00010 0.00815 0.00809 -3.11985 D71 -1.04246 0.00002 -0.00004 -0.00251 -0.00258 -1.04503 D72 1.05286 0.00027 -0.00004 -0.00097 -0.00105 1.05181 D73 -1.04346 0.00144 -0.00003 0.01199 0.01204 -1.03142 D74 1.04202 -0.00021 0.00004 0.00133 0.00137 1.04339 D75 3.13733 0.00004 0.00003 0.00287 0.00290 3.14023 D76 1.04142 -0.00034 0.00004 -0.00385 -0.00377 1.03765 D77 3.12691 -0.00200 0.00011 -0.01451 -0.01444 3.11247 D78 -1.06097 -0.00174 0.00010 -0.01296 -0.01291 -1.07388 D79 -3.14068 0.00025 -0.00001 0.00287 0.00292 -3.13776 D80 -0.00027 -0.00010 0.00000 -0.00112 -0.00117 -0.00145 Item Value Threshold Converged? Maximum Force 0.064656 0.000450 NO RMS Force 0.010886 0.000300 NO Maximum Displacement 0.621318 0.001800 NO RMS Displacement 0.149964 0.001200 NO Predicted change in Energy=-3.184832D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090356 0.188609 -0.011903 2 6 0 0.103938 0.242566 1.542040 3 1 0 1.131463 0.219902 1.913414 4 1 0 -0.374532 1.164850 1.880358 5 1 0 -0.437362 -0.604514 1.962064 6 6 0 -1.374211 0.162702 -0.532848 7 6 0 -2.151700 -0.942526 -0.136703 8 6 0 -3.483541 -1.094108 -0.540869 9 6 0 -4.096616 -0.139697 -1.368939 10 6 0 -3.322539 0.964961 -1.756724 11 6 0 -1.987572 1.117384 -1.359127 12 1 0 -1.435404 1.984496 -1.693376 13 1 0 -3.768918 1.726884 -2.392353 14 6 0 -5.558986 -0.188325 -1.861315 15 6 0 -6.435006 -1.419492 -1.512141 16 6 0 -7.869978 -1.163542 -2.016628 17 1 0 -8.518424 -2.008512 -1.766799 18 1 0 -8.286292 -0.259672 -1.560427 19 1 0 -7.867296 -1.035242 -3.103358 20 6 0 -5.927976 -2.720304 -2.185875 21 1 0 -6.588885 -3.553983 -1.928331 22 1 0 -5.938759 -2.592491 -3.273099 23 1 0 -4.916581 -2.984841 -1.891313 24 1 0 -6.459360 -1.538888 -0.423111 25 1 0 -6.030245 0.706034 -1.439181 26 1 0 -5.565509 -0.105699 -2.953767 27 1 0 -4.034609 -1.954496 -0.186626 28 1 0 -1.713862 -1.707705 0.498909 29 6 0 0.945458 1.361252 -0.488728 30 8 0 2.248145 1.272838 0.017623 31 1 0 2.776180 2.044822 -0.303840 32 8 0 0.622352 2.289399 -1.203301 33 1 0 0.581859 -0.725359 -0.359332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554939 0.000000 3 H 2.189002 1.092813 0.000000 4 H 2.179407 1.092703 1.778213 0.000000 5 H 2.191820 1.089481 1.772919 1.772363 0.000000 6 C 1.554675 2.548816 3.502267 2.797717 2.773246 7 C 2.514331 3.051315 4.041458 3.415830 2.730940 8 C 3.833786 4.358350 5.389656 4.542155 3.972856 9 C 4.413624 5.124898 6.183524 5.110155 4.970088 10 C 3.910880 4.810867 5.819207 4.686050 4.961540 11 C 2.644886 3.681914 4.609054 3.619173 4.049493 12 H 2.894911 3.983944 4.765662 3.816915 4.589259 13 H 4.788197 5.716788 6.695100 5.485781 5.957820 14 C 5.956297 6.620967 7.692681 6.535271 6.404879 15 C 6.886004 7.405960 8.466020 7.410615 6.978970 16 C 8.319505 8.844466 9.918926 8.762969 8.449040 17 H 9.056385 9.505835 10.565516 9.470743 9.009950 18 H 8.530365 8.959548 10.049462 8.744382 8.610027 19 H 8.624334 9.314134 10.378876 9.263873 9.002663 20 C 7.029101 7.685046 8.676674 7.903759 7.199222 21 H 7.892526 8.441039 9.413023 8.682839 7.853393 22 H 7.397307 8.230267 9.208557 8.463826 7.850118 23 H 6.218713 6.885468 7.831039 7.216346 6.370076 24 H 6.786171 7.079002 8.134697 7.045658 6.544201 25 H 6.306078 6.835985 7.922518 6.573960 6.675803 26 H 6.382006 7.244046 8.285223 7.206199 7.121243 27 H 4.651749 4.994291 5.985523 5.234397 4.402216 28 H 2.666860 2.862878 3.716500 3.457424 2.233227 29 C 1.527630 2.466503 2.666002 2.719102 3.432610 30 O 2.415051 2.825408 2.439195 3.218675 3.810151 31 H 3.277865 3.714334 3.309326 3.933453 4.741324 32 O 2.473008 3.463406 3.775702 3.430355 4.417835 33 H 1.094358 2.186436 2.522094 3.082821 2.538168 6 7 8 9 10 6 C 0.000000 7 C 1.408172 0.000000 8 C 2.455384 1.400046 0.000000 9 C 2.863911 2.438368 1.404443 0.000000 10 C 2.436693 2.762940 2.396663 1.403511 0.000000 11 C 1.403697 2.400935 2.792520 2.455284 1.401233 12 H 2.160903 3.391720 3.873105 3.420454 2.145866 13 H 3.411604 3.850857 3.386359 2.153808 1.088028 14 C 4.404587 3.892647 2.621353 1.543802 2.518473 15 C 5.392031 4.523940 3.124162 2.669540 3.928471 16 C 6.793785 6.023426 4.628554 3.963081 5.027651 17 H 7.568130 6.657981 5.262042 4.816965 5.986557 18 H 7.000799 6.334548 4.980181 4.195765 5.116357 19 H 7.085390 6.440316 5.078102 4.245967 5.144808 20 C 5.637464 4.649716 3.365386 3.268148 4.533613 21 H 6.553926 5.451445 4.197523 4.263997 5.578470 22 H 5.994594 5.186634 3.967156 3.610473 4.668990 23 H 4.929588 3.859310 2.729867 3.006669 4.261458 24 H 5.363412 4.358166 3.011178 2.904287 4.229353 25 H 4.774443 4.411044 3.245486 2.111662 2.738531 26 H 4.847667 4.504467 3.336708 2.161130 2.758649 27 H 3.417619 2.138205 1.081403 2.166842 3.390499 28 H 2.162940 1.086833 2.142290 3.409549 3.849529 29 C 2.611385 3.876042 5.064341 5.333867 4.469973 30 O 3.828430 4.928518 6.226280 6.646337 5.854538 31 H 4.562956 5.765083 7.006652 7.289848 6.361709 32 O 2.993093 4.390710 5.361463 5.310047 4.197925 33 H 2.155219 2.751194 4.086124 4.821871 4.478193 11 12 13 14 15 11 C 0.000000 12 H 1.080969 0.000000 13 H 2.147613 2.449534 0.000000 14 C 3.835632 4.664041 2.674765 0.000000 15 C 5.122384 6.051115 4.216927 1.550840 0.000000 16 C 6.343314 7.170660 5.031344 2.513136 1.542453 17 H 7.251859 8.131339 6.074727 3.475671 2.180007 18 H 6.450635 7.210314 5.004515 2.744781 2.185126 19 H 6.499792 7.244039 4.993153 2.754675 2.175104 20 C 5.562207 6.523871 4.947893 2.579227 1.550196 21 H 6.581622 7.568905 6.004589 3.520347 2.180125 22 H 5.747899 6.612453 4.913342 2.813784 2.173283 23 H 5.068587 6.070592 4.875298 2.869510 2.213527 24 H 5.284770 6.266413 4.667082 2.168668 1.095826 25 H 4.064336 4.776153 2.657870 1.095518 2.164952 26 H 4.103712 4.797423 2.627030 1.095592 2.135500 27 H 3.873186 4.953970 4.299812 2.871875 2.793765 28 H 3.392395 4.303023 4.937515 4.760689 5.139707 29 C 3.069158 2.740094 5.097334 6.825905 7.953060 30 O 4.456557 4.123410 6.497629 8.161905 9.218781 31 H 4.966599 4.435301 6.877593 8.768561 9.915009 32 O 2.865240 2.137171 4.584050 6.691863 7.978568 33 H 3.316213 3.632126 5.392210 6.344631 7.144731 16 17 18 19 20 16 C 0.000000 17 H 1.094017 0.000000 18 H 1.094723 1.776209 0.000000 19 H 1.094280 1.776967 1.776993 0.000000 20 C 2.494699 2.718951 3.465191 2.728034 0.000000 21 H 2.713523 2.477438 3.724116 3.059262 1.094601 22 H 2.711129 3.043788 3.726420 2.484572 1.094764 23 H 3.472087 3.733899 4.346377 3.738544 1.086125 24 H 2.161024 2.503156 2.503510 3.069148 2.187567 25 H 2.685773 3.696908 2.457038 3.029238 3.508248 26 H 2.703301 3.708005 3.060681 2.486896 2.749036 27 H 4.322565 4.754415 4.778762 4.903248 2.858023 28 H 6.672466 7.178161 7.038076 7.161934 5.098253 29 C 9.296288 10.126887 9.434042 9.499690 8.172117 30 O 10.604269 11.396071 10.761654 10.834662 9.362133 31 H 11.250241 12.088749 11.369609 11.428372 10.100040 32 O 9.203475 10.116489 9.273038 9.313301 8.304779 33 H 8.623930 9.297451 8.961228 8.888978 7.049398 21 22 23 24 25 21 H 0.000000 22 H 1.776381 0.000000 23 H 1.766888 1.762986 0.000000 24 H 2.518546 3.082781 2.574211 0.000000 25 H 4.324245 3.775168 3.881654 2.501242 0.000000 26 H 3.740251 2.534842 3.136778 3.042568 1.780130 27 H 3.480836 3.682273 2.178403 2.471451 3.553854 28 H 5.750312 5.732421 4.195432 4.837187 5.311638 29 C 9.110341 8.412921 7.430967 7.952763 7.070581 30 O 10.255634 9.633016 8.550156 9.160823 8.424683 31 H 11.031321 10.308799 9.327173 9.907189 8.979671 32 O 9.309818 8.435940 7.679241 8.087961 6.842494 33 H 7.866539 7.382051 6.138816 7.088347 6.850904 26 27 28 29 30 26 H 0.000000 27 H 3.663165 0.000000 28 H 5.415034 2.432434 0.000000 29 C 7.114848 5.990536 4.179223 0.000000 30 O 8.472468 7.066145 4.981241 1.400429 0.000000 31 H 9.012804 7.899059 5.906466 1.962905 0.988999 32 O 6.862233 6.382128 4.932773 1.215100 2.273160 33 H 6.701135 4.780417 2.640438 2.122003 2.628953 31 32 33 31 H 0.000000 32 O 2.346876 0.000000 33 H 3.534406 3.130925 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.750248 0.669039 0.196045 2 6 0 3.133643 1.564838 -1.015725 3 1 0 4.158615 1.928621 -0.909252 4 1 0 3.058058 0.984294 -1.938360 5 1 0 2.465198 2.422088 -1.088338 6 6 0 1.273020 0.201509 0.068655 7 6 0 0.300589 1.219990 0.063816 8 6 0 -1.066968 0.937776 -0.037528 9 6 0 -1.522326 -0.387229 -0.134839 10 6 0 -0.551315 -1.400627 -0.137347 11 6 0 0.817892 -1.122665 -0.030274 12 1 0 1.522164 -1.942722 -0.029840 13 1 0 -0.869346 -2.437957 -0.218625 14 6 0 -2.998127 -0.819349 -0.271251 15 6 0 -4.111511 0.258479 -0.209867 16 6 0 -5.469522 -0.417996 -0.487987 17 1 0 -6.274876 0.322268 -0.471040 18 1 0 -5.466702 -0.905566 -1.468133 19 1 0 -5.674471 -1.174013 0.276135 20 6 0 -4.204420 0.938869 1.179933 21 1 0 -5.015976 1.673395 1.180422 22 1 0 -4.422050 0.181340 1.939732 23 1 0 -3.287490 1.445267 1.467102 24 1 0 -3.923236 1.006284 -0.988439 25 1 0 -3.056706 -1.326478 -1.240554 26 1 0 -3.227156 -1.543873 0.518010 27 1 0 -1.763569 1.764712 -0.056401 28 1 0 0.609723 2.258866 0.143682 29 6 0 3.796955 -0.442051 0.255515 30 8 0 5.085826 0.087654 0.394893 31 1 0 5.740999 -0.652507 0.426965 32 8 0 3.626610 -1.643479 0.192108 33 1 0 2.838376 1.239077 1.126050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8548769 0.2205280 0.2064675 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 950.1221558128 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.18D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.014763 0.003944 0.002677 Ang= -1.78 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) = -656.688252388 A.U. after 14 cycles NFock= 14 Conv=0.24D-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 -0.012076723 0.013422064 0.000927001 2 6 0.004551932 -0.003322645 -0.002697300 3 1 -0.000573656 -0.000103007 0.000790512 4 1 -0.000995641 0.000501450 0.001173006 5 1 -0.001633769 -0.000854754 0.001078030 6 6 0.005142585 -0.006084475 0.001726007 7 6 -0.002310140 0.003770345 -0.003851951 8 6 0.002959629 0.006425521 -0.000851368 9 6 -0.004831718 -0.000660732 -0.003641176 10 6 0.004981738 -0.004364867 0.002793073 11 6 -0.004294526 -0.000526723 0.000438584 12 1 0.000414730 -0.000506957 0.000409324 13 1 0.000204706 0.000188384 -0.000268366 14 6 0.009404764 -0.010236171 0.011174618 15 6 0.003354698 -0.000033070 -0.011315523 16 6 0.004847593 0.001332784 0.007763336 17 1 -0.001965367 -0.000222296 -0.000695801 18 1 -0.002260258 0.000790285 -0.000656800 19 1 -0.001581990 0.000335798 -0.001479280 20 6 -0.004024307 0.007399368 0.005847758 21 1 -0.000105543 -0.001574603 -0.001069066 22 1 -0.000081546 -0.001307751 -0.001712818 23 1 0.004445704 -0.001290211 0.000817599 24 1 0.000246966 -0.002100239 0.001707608 25 1 -0.004642178 0.001837942 -0.004025598 26 1 0.000740313 0.005321364 -0.001597164 27 1 -0.001815819 -0.002112113 0.000367181 28 1 0.000134864 -0.000735867 0.000005766 29 6 0.021402249 0.009619060 -0.005916552 30 8 -0.014505983 0.001946483 -0.007682972 31 1 -0.013590470 -0.008317038 0.000669706 32 8 0.005256301 -0.007295663 0.007604981 33 1 0.003200862 -0.001241667 0.002167644 ------------------------------------------------------------------- Cartesian Forces: Max 0.021402249 RMS 0.005207381 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 0.028266736 RMS 0.003550072 Search for a local minimum. Step number 5 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 DE= -2.79D-02 DEPred=-3.18D-02 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 5.0454D-01 1.0858D+00 Trust test= 8.75D-01 RLast= 3.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00262 0.00266 0.00369 0.01080 Eigenvalues --- 0.01183 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01772 0.03378 0.03813 Eigenvalues --- 0.04302 0.04454 0.04907 0.05250 0.05293 Eigenvalues --- 0.05331 0.05514 0.05530 0.05585 0.05636 Eigenvalues --- 0.05687 0.06040 0.10187 0.13332 0.14675 Eigenvalues --- 0.15790 0.15854 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16254 0.16876 Eigenvalues --- 0.17714 0.19507 0.21893 0.22089 0.22889 Eigenvalues --- 0.24045 0.24237 0.24870 0.26712 0.27374 Eigenvalues --- 0.27748 0.28503 0.28519 0.28519 0.28519 Eigenvalues --- 0.29094 0.32660 0.33359 0.34756 0.34787 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 0.35344 0.37527 Eigenvalues --- 0.38425 0.39229 0.40332 0.41739 0.41787 Eigenvalues --- 0.42508 0.43652 0.73766 RFO step: Lambda=-9.37109192D-03 EMin= 2.36417136D-03 Quartic linear search produced a step of 0.26212. Iteration 1 RMS(Cart)= 0.10428255 RMS(Int)= 0.00363401 Iteration 2 RMS(Cart)= 0.00637583 RMS(Int)= 0.00031089 Iteration 3 RMS(Cart)= 0.00002839 RMS(Int)= 0.00031051 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93841 0.00023 0.00582 -0.00164 0.00418 2.94259 R2 2.93791 -0.00900 -0.01143 -0.02137 -0.03280 2.90511 R3 2.88680 -0.00225 -0.01565 0.00589 -0.00976 2.87704 R4 2.06804 0.00179 0.00123 0.00528 0.00651 2.07454 R5 2.06512 -0.00027 0.00078 -0.00152 -0.00074 2.06438 R6 2.06491 0.00122 0.00089 0.00371 0.00460 2.06951 R7 2.05882 0.00189 -0.00048 0.00621 0.00573 2.06456 R8 2.66106 -0.00466 -0.00591 -0.00849 -0.01439 2.64667 R9 2.65260 -0.00300 -0.01072 -0.00103 -0.01175 2.64085 R10 2.64570 -0.00505 -0.00742 -0.01115 -0.01856 2.62714 R11 2.05382 0.00058 -0.00123 0.00239 0.00117 2.05498 R12 2.65401 -0.00557 -0.00534 -0.01460 -0.01994 2.63408 R13 2.04355 0.00273 -0.00026 0.00965 0.00940 2.05295 R14 2.65225 -0.00309 -0.00484 -0.00725 -0.01209 2.64016 R15 2.91736 -0.00946 -0.00504 -0.03623 -0.04126 2.87610 R16 2.64795 -0.00523 -0.00852 -0.01005 -0.01858 2.62937 R17 2.05607 0.00020 -0.00060 0.00112 0.00051 2.05658 R18 2.04274 -0.00032 0.00342 -0.00482 -0.00140 2.04133 R19 2.93066 -0.00445 -0.00006 -0.01893 -0.01899 2.91167 R20 2.07023 0.00195 0.00176 0.00566 0.00742 2.07765 R21 2.07037 0.00199 0.00182 0.00580 0.00762 2.07799 R22 2.91481 -0.00035 0.00078 -0.00193 -0.00115 2.91367 R23 2.92945 -0.00433 0.00032 -0.01836 -0.01803 2.91141 R24 2.07081 0.00192 0.00195 0.00547 0.00742 2.07823 R25 2.06739 0.00118 0.00123 0.00330 0.00453 2.07192 R26 2.06873 0.00124 0.00153 0.00339 0.00492 2.07365 R27 2.06789 0.00151 0.00139 0.00436 0.00575 2.07364 R28 2.06850 0.00101 0.00127 0.00273 0.00400 2.07249 R29 2.06880 0.00155 0.00147 0.00450 0.00596 2.07477 R30 2.05248 0.00467 0.00186 0.01511 0.01697 2.06945 R31 2.64643 -0.02827 -0.03266 -0.08333 -0.11600 2.53043 R32 2.29621 -0.01144 -0.01352 -0.01562 -0.02914 2.26707 R33 1.86894 -0.01397 -0.01970 -0.03175 -0.05145 1.81749 A1 1.92162 -0.00057 0.01867 -0.00319 0.01328 1.93490 A2 1.85502 0.00316 0.00402 0.02890 0.03140 1.88641 A3 1.92019 -0.00223 -0.00400 -0.04051 -0.04435 1.87584 A4 2.02141 0.00171 -0.01988 0.06856 0.04708 2.06849 A5 1.87842 0.00037 0.00198 -0.01922 -0.01698 1.86144 A6 1.86565 -0.00274 -0.00090 -0.04019 -0.04047 1.82518 A7 1.92528 0.00133 0.00265 0.00949 0.01208 1.93736 A8 1.91227 0.00080 -0.00006 0.00449 0.00439 1.91667 A9 1.93260 0.00002 0.00539 -0.00487 0.00049 1.93309 A10 1.90075 -0.00068 -0.00193 0.00056 -0.00143 1.89932 A11 1.89655 -0.00048 -0.00299 0.00017 -0.00288 1.89367 A12 1.89581 -0.00105 -0.00320 -0.01012 -0.01332 1.88250 A13 2.02521 0.00047 0.01379 -0.01674 -0.00295 2.02226 A14 2.21123 -0.00033 -0.01528 0.02277 0.00748 2.21871 A15 2.04670 -0.00014 0.00148 -0.00603 -0.00456 2.04214 A16 2.12821 0.00032 -0.00120 0.00517 0.00397 2.13218 A17 2.08826 0.00010 0.00309 -0.00202 0.00105 2.08931 A18 2.06671 -0.00042 -0.00190 -0.00317 -0.00509 2.06162 A19 2.10818 0.00036 0.00130 0.00010 0.00137 2.10955 A20 2.06728 0.00046 -0.00241 0.00687 0.00443 2.07171 A21 2.10758 -0.00082 0.00109 -0.00673 -0.00567 2.10191 A22 2.04543 -0.00035 -0.00317 -0.00051 -0.00372 2.04171 A23 2.18970 -0.00404 0.00525 -0.02206 -0.01683 2.17287 A24 2.04779 0.00439 -0.00214 0.02292 0.02076 2.06855 A25 2.13254 0.00043 0.00223 0.00169 0.00389 2.13643 A26 2.07865 0.00006 -0.00018 0.00068 0.00051 2.07916 A27 2.07197 -0.00049 -0.00205 -0.00234 -0.00438 2.06759 A28 2.10522 -0.00061 -0.00066 -0.00022 -0.00090 2.10432 A29 2.09946 -0.00041 -0.00313 0.00088 -0.00225 2.09721 A30 2.07850 0.00102 0.00379 -0.00064 0.00316 2.08165 A31 2.08090 -0.00481 0.01282 -0.03284 -0.02001 2.06089 A32 1.83265 0.00396 -0.00461 0.04175 0.03720 1.86985 A33 1.89789 -0.00007 -0.00100 -0.00897 -0.00993 1.88795 A34 1.89479 -0.00009 -0.00151 0.00017 -0.00123 1.89356 A35 1.85565 0.00410 -0.00119 0.02801 0.02671 1.88236 A36 1.89662 -0.00339 -0.00568 -0.03113 -0.03673 1.85990 A37 1.89667 -0.00030 -0.00184 0.01580 0.01355 1.91022 A38 1.96444 -0.00149 0.00545 -0.01002 -0.00554 1.95889 A39 1.89949 0.00098 -0.00067 -0.00586 -0.00676 1.89273 A40 1.87693 0.00385 0.00012 0.04297 0.04305 1.91998 A41 1.89911 -0.00179 -0.00367 -0.01192 -0.01516 1.88394 A42 1.92598 -0.00127 0.00037 -0.03007 -0.02964 1.89634 A43 1.92684 0.00164 0.00293 0.00876 0.01158 1.93842 A44 1.93318 0.00245 0.00471 0.01430 0.01885 1.95203 A45 1.91983 0.00137 0.00176 0.00750 0.00919 1.92901 A46 1.89350 -0.00192 -0.00334 -0.00927 -0.01278 1.88072 A47 1.89525 -0.00177 -0.00299 -0.01146 -0.01449 1.88076 A48 1.89439 -0.00195 -0.00326 -0.01086 -0.01424 1.88016 A49 1.91703 0.00178 0.00191 0.01158 0.01343 1.93046 A50 1.90756 0.00151 0.00051 0.01084 0.01131 1.91886 A51 1.97260 -0.00005 0.00693 -0.00904 -0.00214 1.97046 A52 1.89298 -0.00180 -0.00349 -0.00830 -0.01187 1.88111 A53 1.88908 -0.00076 -0.00275 -0.00268 -0.00548 1.88359 A54 1.88278 -0.00084 -0.00349 -0.00293 -0.00644 1.87634 A55 1.93839 -0.00808 -0.01692 -0.03271 -0.05009 1.88829 A56 2.24089 0.00708 0.00027 0.04357 0.04335 2.28424 A57 2.10390 0.00100 0.01665 -0.01058 0.00563 2.10952 A58 1.90693 -0.01439 -0.03726 -0.06861 -0.10587 1.80106 D1 3.10156 -0.00186 0.00842 -0.06621 -0.05797 3.04359 D2 -1.08931 -0.00137 0.00765 -0.05677 -0.04928 -1.13859 D3 1.00146 -0.00214 0.00702 -0.06948 -0.06266 0.93880 D4 -0.97970 0.00201 -0.00189 0.03585 0.03423 -0.94547 D5 1.11261 0.00250 -0.00266 0.04530 0.04292 1.15553 D6 -3.07980 0.00173 -0.00329 0.03258 0.02954 -3.05027 D7 1.03409 -0.00060 -0.00271 -0.01578 -0.01858 1.01551 D8 3.12640 -0.00011 -0.00348 -0.00634 -0.00989 3.11651 D9 -1.06602 -0.00088 -0.00412 -0.01905 -0.02327 -1.08929 D10 -1.07700 0.00153 -0.00879 -0.00457 -0.01335 -1.09034 D11 2.07400 0.00166 -0.00579 -0.00392 -0.00968 2.06433 D12 3.10164 -0.00342 -0.01552 -0.08896 -0.10460 2.99705 D13 -0.03054 -0.00328 -0.01251 -0.08830 -0.10093 -0.13147 D14 1.01597 -0.00128 -0.00232 -0.06711 -0.06934 0.94663 D15 -2.11622 -0.00114 0.00068 -0.06645 -0.06567 -2.18189 D16 1.02101 -0.00075 -0.00483 0.05838 0.05310 1.07411 D17 -2.11479 -0.00115 -0.00366 -0.00016 -0.00466 -2.11945 D18 -3.12204 0.00204 0.00982 0.12128 0.13195 -2.99009 D19 0.02535 0.00164 0.01098 0.06274 0.07420 0.09954 D20 -1.02941 0.00159 -0.00178 0.11039 0.10878 -0.92063 D21 2.11798 0.00119 -0.00062 0.05186 0.05102 2.16900 D22 -3.13521 0.00010 0.00147 -0.00036 0.00118 -3.13403 D23 0.00302 -0.00015 0.00000 -0.00926 -0.00921 -0.00619 D24 -0.00210 -0.00003 -0.00121 -0.00079 -0.00204 -0.00414 D25 3.13612 -0.00027 -0.00268 -0.00968 -0.01243 3.12369 D26 3.13900 -0.00006 -0.00089 -0.00207 -0.00292 3.13608 D27 -0.00807 -0.00005 -0.00202 0.00342 0.00147 -0.00660 D28 0.00691 0.00007 0.00216 -0.00136 0.00078 0.00770 D29 -3.14015 0.00009 0.00102 0.00414 0.00517 -3.13498 D30 0.00356 -0.00009 0.00049 -0.00707 -0.00655 -0.00299 D31 -3.11982 -0.00010 0.00277 -0.02264 -0.01987 -3.13969 D32 -3.13470 0.00016 0.00195 0.00172 0.00367 -3.13103 D33 0.02510 0.00014 0.00422 -0.01385 -0.00965 0.01546 D34 -0.00941 0.00016 -0.00064 0.01644 0.01577 0.00636 D35 -3.12538 0.00030 0.00282 -0.00081 0.00216 -3.12321 D36 3.11354 0.00018 -0.00299 0.03251 0.02942 -3.14022 D37 -0.00242 0.00032 0.00047 0.01527 0.01581 0.01340 D38 0.01448 -0.00010 0.00163 -0.01883 -0.01724 -0.00276 D39 -3.13405 -0.00008 0.00059 -0.01250 -0.01194 3.13720 D40 3.13258 -0.00035 -0.00148 -0.00367 -0.00502 3.12756 D41 -0.01596 -0.00033 -0.00252 0.00267 0.00029 -0.01567 D42 -0.07309 -0.00056 -0.00980 0.00803 -0.00166 -0.07475 D43 2.05350 -0.00059 -0.00709 0.02093 0.01381 2.06731 D44 -2.20232 -0.00251 -0.01661 0.00211 -0.01461 -2.21693 D45 3.09416 -0.00036 -0.00634 -0.00893 -0.01513 3.07904 D46 -1.06243 -0.00039 -0.00362 0.00397 0.00034 -1.06209 D47 0.96493 -0.00231 -0.01315 -0.01484 -0.02808 0.93685 D48 -0.01359 -0.00001 -0.00247 0.01159 0.00918 -0.00441 D49 3.13341 -0.00001 -0.00135 0.00615 0.00485 3.13825 D50 3.13492 -0.00003 -0.00144 0.00526 0.00389 3.13881 D51 -0.00127 -0.00004 -0.00031 -0.00017 -0.00044 -0.00171 D52 3.06010 -0.00217 -0.01391 0.01015 -0.00363 3.05647 D53 -1.14615 0.00151 -0.01162 0.06797 0.05632 -1.08982 D54 0.99450 -0.00041 -0.00803 0.01877 0.01075 1.00526 D55 0.96477 -0.00402 -0.01548 -0.02294 -0.03834 0.92643 D56 3.04171 -0.00034 -0.01319 0.03488 0.02161 3.06332 D57 -1.10083 -0.00226 -0.00960 -0.01432 -0.02396 -1.12479 D58 -1.07298 -0.00218 -0.00740 -0.00139 -0.00873 -1.08171 D59 1.00396 0.00150 -0.00511 0.05643 0.05123 1.05518 D60 -3.13858 -0.00041 -0.00152 0.00723 0.00565 -3.13293 D61 -3.12206 -0.00009 0.00268 0.00496 0.00788 -3.11418 D62 -1.02437 0.00017 0.00340 0.00839 0.01208 -1.01229 D63 1.06986 0.00019 0.00344 0.00885 0.01259 1.08244 D64 1.03007 -0.00041 -0.00289 -0.01785 -0.02102 1.00905 D65 3.12775 -0.00015 -0.00217 -0.01442 -0.01681 3.11094 D66 -1.06120 -0.00013 -0.00213 -0.01395 -0.01631 -1.07751 D67 -1.05622 -0.00010 -0.00134 0.00016 -0.00124 -1.05746 D68 1.04147 0.00016 -0.00062 0.00360 0.00296 1.04443 D69 3.13570 0.00018 -0.00058 0.00406 0.00347 3.13917 D70 -3.11985 -0.00055 0.00212 -0.02934 -0.02716 3.13617 D71 -1.04503 -0.00076 -0.00067 -0.02597 -0.02656 -1.07159 D72 1.05181 -0.00081 -0.00027 -0.02805 -0.02827 1.02354 D73 -1.03142 0.00072 0.00316 0.01247 0.01576 -1.01566 D74 1.04339 0.00050 0.00036 0.01584 0.01636 1.05975 D75 3.14023 0.00045 0.00076 0.01376 0.01465 -3.12830 D76 1.03765 0.00013 -0.00099 0.00675 0.00555 1.04320 D77 3.11247 -0.00008 -0.00378 0.01012 0.00615 3.11861 D78 -1.07388 -0.00013 -0.00338 0.00804 0.00444 -1.06944 D79 -3.13776 -0.00025 0.00076 -0.03531 -0.03386 3.11157 D80 -0.00145 0.00014 -0.00031 0.01818 0.01718 0.01574 Item Value Threshold Converged? Maximum Force 0.028267 0.000450 NO RMS Force 0.003550 0.000300 NO Maximum Displacement 0.607254 0.001800 NO RMS Displacement 0.104596 0.001200 NO Predicted change in Energy=-7.102987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020177 0.233886 0.000289 2 6 0 0.041177 0.265788 1.556973 3 1 0 1.061598 0.176643 1.936685 4 1 0 -0.387990 1.207634 1.914843 5 1 0 -0.554724 -0.551920 1.969097 6 6 0 -1.423607 0.218992 -0.527552 7 6 0 -2.194360 -0.893626 -0.167584 8 6 0 -3.513195 -1.045206 -0.580403 9 6 0 -4.128725 -0.080706 -1.376518 10 6 0 -3.358800 1.027206 -1.739381 11 6 0 -2.037173 1.182287 -1.332874 12 1 0 -1.487652 2.058065 -1.645808 13 1 0 -3.803397 1.799612 -2.363973 14 6 0 -5.571594 -0.151267 -1.855612 15 6 0 -6.385873 -1.415800 -1.521040 16 6 0 -7.842888 -1.226797 -1.988666 17 1 0 -8.453825 -2.102075 -1.738135 18 1 0 -8.309924 -0.348819 -1.524809 19 1 0 -7.883153 -1.090877 -3.076796 20 6 0 -5.786461 -2.681877 -2.162418 21 1 0 -6.382527 -3.565180 -1.903055 22 1 0 -5.789230 -2.584868 -3.256040 23 1 0 -4.753424 -2.869118 -1.850927 24 1 0 -6.394649 -1.545186 -0.428962 25 1 0 -6.094611 0.720956 -1.437928 26 1 0 -5.576685 -0.026319 -2.948105 27 1 0 -4.059672 -1.930125 -0.266568 28 1 0 -1.755375 -1.678188 0.444220 29 6 0 0.968552 1.311307 -0.507307 30 8 0 2.201243 1.022345 -0.071394 31 1 0 2.738569 1.723477 -0.451789 32 8 0 0.773114 2.258079 -1.217701 33 1 0 0.480675 -0.711015 -0.316368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557153 0.000000 3 H 2.199423 1.092422 0.000000 4 H 2.186390 1.095138 1.778967 0.000000 5 H 2.196408 1.092516 1.773232 1.768269 0.000000 6 C 1.537319 2.548142 3.500071 2.831115 2.753638 7 C 2.490711 3.052207 4.021777 3.466233 2.714880 8 C 3.802367 4.349786 5.362590 4.590038 3.936474 9 C 4.382689 5.110138 6.163035 5.146453 4.918198 10 C 3.882435 4.796410 5.811784 4.712921 4.910121 11 C 2.628589 3.675693 4.615595 3.642542 4.013495 12 H 2.882849 3.975850 4.782539 3.822398 4.555208 13 H 4.760352 5.701507 6.693120 5.506697 5.904157 14 C 5.904288 6.582011 7.647763 6.552305 6.321227 15 C 6.787738 7.321808 8.364003 7.393396 6.850521 16 C 8.241198 8.772562 9.831983 8.760100 8.320859 17 H 8.960332 9.414328 10.451800 9.452837 8.862412 18 H 8.488584 8.922781 10.004173 8.775580 8.508335 19 H 8.584060 9.279405 10.331997 9.293927 8.913887 20 C 6.848067 7.515581 8.477599 7.803579 6.998371 21 H 7.684416 8.240879 9.173868 8.560992 7.618175 22 H 7.231754 8.079912 9.029074 8.384181 7.670397 23 H 5.986894 6.665554 7.578729 7.061016 6.131156 24 H 6.670784 6.974483 8.009781 7.010806 6.390774 25 H 6.300504 6.842843 7.930675 6.636524 6.627095 26 H 6.331320 7.207040 8.244342 7.217580 7.048065 27 H 4.625941 4.996429 5.959883 5.299560 4.379761 28 H 2.646827 2.871387 3.688250 3.515743 2.243946 29 C 1.522467 2.492868 2.696149 2.778087 3.453196 30 O 2.320313 2.808887 2.458940 3.268577 3.773230 31 H 3.132556 3.665502 3.302989 3.955048 4.678023 32 O 2.479470 3.493389 3.790217 3.502060 4.451396 33 H 1.097802 2.157942 2.490313 3.068240 2.514103 6 7 8 9 10 6 C 0.000000 7 C 1.400556 0.000000 8 C 2.442820 1.390223 0.000000 9 C 2.851005 2.421597 1.393893 0.000000 10 C 2.422130 2.741544 2.379487 1.397112 0.000000 11 C 1.397478 2.385796 2.776072 2.443695 1.391401 12 H 2.153320 3.375954 3.855930 3.409124 2.138368 13 H 3.396204 3.829707 3.370211 2.148604 1.088298 14 C 4.371114 3.847888 2.581142 1.521966 2.509734 15 C 5.318237 4.435458 3.045393 2.626419 3.896040 16 C 6.740352 5.944175 4.556581 3.934877 5.024910 17 H 7.501789 6.565659 5.183353 4.787817 5.979271 18 H 6.981282 6.288004 4.938165 4.192410 5.143260 19 H 7.066834 6.392557 5.032951 4.243479 5.171530 20 C 5.488381 4.481115 3.217018 3.183051 4.453066 21 H 6.387712 5.262110 4.041380 4.183112 5.500884 22 H 5.862162 5.032092 3.835353 3.544109 4.610241 23 H 4.730267 3.644862 2.545399 2.896645 4.139898 24 H 5.275728 4.258553 2.928428 2.859541 4.189365 25 H 4.785294 4.408243 3.243206 2.123944 2.769355 26 H 4.813244 4.463591 3.301838 2.137623 2.736776 27 H 3.411108 2.136238 1.086376 2.158034 3.377308 28 H 2.157244 1.087450 2.130833 3.391140 3.828608 29 C 2.629826 3.870550 5.064045 5.354947 4.508292 30 O 3.740720 4.795990 6.098250 6.556567 5.804850 31 H 4.426389 5.591403 6.838617 7.160302 6.270613 32 O 3.075673 4.454425 5.448879 5.433523 4.342800 33 H 2.129742 2.685386 4.016515 4.771559 4.448364 11 12 13 14 15 11 C 0.000000 12 H 1.080226 0.000000 13 H 2.136306 2.438285 0.000000 14 C 3.813627 4.647983 2.681581 0.000000 15 C 5.069187 6.006319 4.209346 1.540790 0.000000 16 C 6.319816 7.162185 5.061373 2.516594 1.541847 17 H 7.219743 8.114361 6.102566 3.482343 2.189641 18 H 6.459762 7.235408 5.062484 2.765305 2.200099 19 H 6.510301 7.270900 5.050490 2.778032 2.183529 20 C 5.447666 6.419789 4.904784 2.558180 1.540653 21 H 6.461088 7.459683 5.970373 3.509226 2.183067 22 H 5.654021 6.530945 4.895200 2.816200 2.175530 23 H 4.905127 5.914767 4.791952 2.838334 2.210395 24 H 5.219556 6.208281 4.652583 2.157721 1.099751 25 H 4.084931 4.801577 2.696427 1.099445 2.158117 26 H 4.074045 4.770831 2.611472 1.099626 2.149874 27 H 3.861944 4.941988 4.286691 2.824058 2.692478 28 H 3.379318 4.289462 4.916852 4.710015 5.037122 29 C 3.119710 2.808339 5.143651 6.835975 7.909003 30 O 4.425052 4.142396 6.474238 8.060880 9.043483 31 H 4.886400 4.404381 6.816125 8.633897 9.708439 32 O 3.011363 2.309621 4.740104 6.816686 8.052360 33 H 3.310202 3.648223 5.371146 6.269972 7.006956 16 17 18 19 20 16 C 0.000000 17 H 1.096413 0.000000 18 H 1.097329 1.772039 0.000000 19 H 1.097325 1.772062 1.772413 0.000000 20 C 2.525142 2.762429 3.495364 2.786303 0.000000 21 H 2.758264 2.541289 3.768675 3.122774 1.096717 22 H 2.769135 3.104383 3.788269 2.578498 1.097920 23 H 3.501568 3.780747 4.371150 3.802644 1.095103 24 H 2.152079 2.502851 2.510071 3.071330 2.160284 25 H 2.674608 3.691276 2.461622 3.027790 3.492723 26 H 2.738129 3.748430 3.098447 2.543548 2.777283 27 H 4.215805 4.637203 4.706202 4.818788 2.672298 28 H 6.571187 7.057732 6.971830 7.091695 4.904243 29 C 9.288589 10.096896 9.480583 9.524990 8.019670 30 O 10.469916 11.228112 10.699399 10.732808 9.049699 31 H 11.092039 11.897866 11.292253 11.297443 9.747283 32 O 9.325999 10.218523 9.454725 9.465870 8.265814 33 H 8.505546 9.153237 8.880661 8.815774 6.824162 21 22 23 24 25 21 H 0.000000 22 H 1.773015 0.000000 23 H 1.772343 1.768625 0.000000 24 H 2.500695 3.072433 2.543305 0.000000 25 H 4.320903 3.785137 3.854605 2.498687 0.000000 26 H 3.776910 2.585764 3.156433 3.053212 1.762754 27 H 3.278285 3.515253 1.968043 2.372059 3.541369 28 H 5.520958 5.548511 3.959079 4.722605 5.303522 29 C 8.931215 8.270630 7.212647 7.898254 7.148625 30 O 9.903609 9.327465 8.165635 8.978275 8.413052 31 H 10.642859 9.957359 8.898284 9.700533 8.944416 32 O 9.251122 8.406743 7.565167 8.152531 7.041086 33 H 7.600485 7.173890 5.865839 6.926658 6.822230 26 27 28 29 30 26 H 0.000000 27 H 3.621663 0.000000 28 H 5.370191 2.424557 0.000000 29 C 7.112444 5.987309 4.154788 0.000000 30 O 8.358907 6.924899 4.818046 1.339047 0.000000 31 H 8.856457 7.720051 5.706986 1.818220 0.961772 32 O 6.966544 6.465410 4.964820 1.199679 2.209210 33 H 6.639763 4.701431 2.552222 2.089084 2.454568 31 32 33 31 H 0.000000 32 O 2.176104 0.000000 33 H 3.323127 3.116639 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.706744 0.627156 0.108645 2 6 0 3.083659 1.538173 -1.096639 3 1 0 4.085454 1.956021 -0.973363 4 1 0 3.054873 0.957132 -2.024481 5 1 0 2.373872 2.362799 -1.195558 6 6 0 1.248230 0.153209 0.001589 7 6 0 0.274678 1.159485 0.035698 8 6 0 -1.084375 0.877355 -0.042385 9 6 0 -1.536444 -0.435684 -0.162802 10 6 0 -0.565747 -1.440068 -0.192496 11 6 0 0.795553 -1.164168 -0.110409 12 1 0 1.502359 -1.980687 -0.135131 13 1 0 -0.880149 -2.478157 -0.281465 14 6 0 -3.000270 -0.836222 -0.277535 15 6 0 -4.066293 0.269960 -0.159249 16 6 0 -5.461162 -0.330796 -0.425188 17 1 0 -6.238586 0.440701 -0.374927 18 1 0 -5.520875 -0.802143 -1.414327 19 1 0 -5.699852 -1.095825 0.324398 20 6 0 -4.042581 0.957494 1.219281 21 1 0 -4.806729 1.742381 1.272363 22 1 0 -4.259716 0.224358 2.007186 23 1 0 -3.074389 1.413536 1.451406 24 1 0 -3.870101 1.026442 -0.933002 25 1 0 -3.123863 -1.337269 -1.248337 26 1 0 -3.210746 -1.591065 0.493886 27 1 0 -1.790963 1.702005 -0.012423 28 1 0 0.577308 2.198867 0.138899 29 6 0 3.800909 -0.419017 0.270603 30 8 0 4.950499 0.215557 0.532914 31 1 0 5.577469 -0.504629 0.648003 32 8 0 3.751306 -1.617400 0.245143 33 1 0 2.772793 1.239007 1.017735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8382390 0.2241345 0.2104150 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.4928043808 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 3.90D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004669 -0.001661 -0.000694 Ang= 0.57 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) = -656.690438239 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0094 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 -0.011291478 0.002395038 0.002117736 2 6 0.000073639 0.001079624 -0.001448502 3 1 0.000059943 0.000025801 -0.000106572 4 1 -0.000108509 -0.000004880 0.000667083 5 1 -0.000239763 0.000127703 -0.000471561 6 6 0.005229698 -0.003920498 0.002777138 7 6 0.001619235 -0.002287277 0.000554008 8 6 -0.001428944 -0.002556344 0.004324273 9 6 -0.003364007 0.001458211 -0.003008012 10 6 -0.000574708 0.002405084 -0.002189840 11 6 0.003136865 0.003253248 0.000977460 12 1 0.002202089 0.001449873 -0.000281361 13 1 -0.000302915 0.000148911 -0.000208130 14 6 0.001670556 -0.002855412 0.002712214 15 6 0.000175325 -0.000009978 -0.002326321 16 6 0.001771404 -0.000798681 0.002075858 17 1 0.000036846 0.000018660 -0.000228738 18 1 0.000801563 -0.000279190 0.000037142 19 1 -0.000341799 -0.000069037 -0.000160973 20 6 -0.002015746 -0.000016007 -0.000859304 21 1 -0.000033837 -0.000134073 -0.000532141 22 1 0.000005279 -0.000752025 -0.000132906 23 1 -0.002912546 -0.000309956 -0.002174088 24 1 0.000133323 -0.000111190 0.000271113 25 1 -0.001466103 0.000146628 -0.001927529 26 1 -0.000792800 0.001879729 -0.000180062 27 1 0.001421036 0.002365903 0.001546235 28 1 0.000595546 -0.000265160 0.000101646 29 6 -0.010442787 -0.023268686 0.003503532 30 8 0.011251398 -0.006784756 0.008151210 31 1 0.013420445 0.008882619 -0.003215402 32 8 -0.009945163 0.018783936 -0.011534717 33 1 0.001656916 0.000002182 0.001169510 ------------------------------------------------------------------- Cartesian Forces: Max 0.023268686 RMS 0.004629774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023863310 RMS 0.003917595 Search for a local minimum. Step number 6 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.19D-03 DEPred=-7.10D-03 R= 3.08D-01 Trust test= 3.08D-01 RLast= 4.00D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00238 0.00264 0.00300 0.00369 0.01083 Eigenvalues --- 0.01184 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01793 0.03403 0.03623 Eigenvalues --- 0.03686 0.04642 0.04890 0.05095 0.05253 Eigenvalues --- 0.05344 0.05451 0.05476 0.05533 0.05573 Eigenvalues --- 0.05603 0.06064 0.10091 0.13543 0.15481 Eigenvalues --- 0.15885 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16062 0.16647 0.16904 0.17265 Eigenvalues --- 0.18140 0.20102 0.22018 0.22786 0.23510 Eigenvalues --- 0.24089 0.24547 0.25102 0.26564 0.27554 Eigenvalues --- 0.28138 0.28497 0.28519 0.28519 0.28557 Eigenvalues --- 0.32546 0.32983 0.34534 0.34762 0.34800 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 0.35045 0.36990 0.37634 Eigenvalues --- 0.39157 0.40037 0.41552 0.41759 0.42221 Eigenvalues --- 0.43408 0.44958 0.78624 RFO step: Lambda=-8.50556134D-03 EMin= 2.20193903D-03 Quartic linear search produced a step of -0.38726. Iteration 1 RMS(Cart)= 0.20209098 RMS(Int)= 0.01205454 Iteration 2 RMS(Cart)= 0.02216530 RMS(Int)= 0.00028052 Iteration 3 RMS(Cart)= 0.00024256 RMS(Int)= 0.00026327 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00026327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94259 -0.00135 -0.00162 -0.00814 -0.00976 2.93284 R2 2.90511 -0.00561 0.01270 -0.04981 -0.03711 2.86801 R3 2.87704 0.00202 0.00378 0.00200 0.00578 2.88282 R4 2.07454 0.00036 -0.00252 0.00473 0.00221 2.07676 R5 2.06438 0.00002 0.00029 -0.00190 -0.00161 2.06276 R6 2.06951 0.00025 -0.00178 0.00332 0.00154 2.07105 R7 2.06456 -0.00014 -0.00222 0.00626 0.00403 2.06859 R8 2.64667 0.00170 0.00557 -0.00448 0.00108 2.64775 R9 2.64085 0.00181 0.00455 0.00248 0.00701 2.64786 R10 2.62714 0.00442 0.00719 0.00141 0.00860 2.63574 R11 2.05498 0.00049 -0.00045 0.00397 0.00351 2.05850 R12 2.63408 0.00741 0.00772 0.00245 0.01019 2.64427 R13 2.05295 -0.00220 -0.00364 0.00821 0.00457 2.05752 R14 2.64016 0.00424 0.00468 0.00523 0.00993 2.65009 R15 2.87610 0.00405 0.01598 -0.02947 -0.01349 2.86261 R16 2.62937 0.00325 0.00720 -0.00083 0.00636 2.63573 R17 2.05658 0.00035 -0.00020 0.00198 0.00178 2.05837 R18 2.04133 0.00238 0.00054 0.00537 0.00591 2.04725 R19 2.91167 0.00240 0.00735 -0.01634 -0.00899 2.90268 R20 2.07765 0.00008 -0.00287 0.00431 0.00144 2.07909 R21 2.07799 0.00039 -0.00295 0.00491 0.00196 2.07995 R22 2.91367 -0.00281 0.00044 -0.00781 -0.00736 2.90630 R23 2.91141 0.00061 0.00698 -0.01927 -0.01228 2.89913 R24 2.07823 0.00028 -0.00287 0.00441 0.00154 2.07976 R25 2.07192 -0.00009 -0.00175 0.00213 0.00038 2.07230 R26 2.07365 -0.00055 -0.00191 0.00131 -0.00060 2.07305 R27 2.07364 0.00016 -0.00223 0.00348 0.00125 2.07489 R28 2.07249 0.00000 -0.00155 0.00154 -0.00001 2.07248 R29 2.07477 0.00007 -0.00231 0.00329 0.00098 2.07575 R30 2.06945 -0.00331 -0.00657 0.01080 0.00423 2.07368 R31 2.53043 0.02386 0.04492 -0.01832 0.02660 2.55704 R32 2.26707 0.02328 0.01129 0.02147 0.03275 2.29982 R33 1.81749 0.01525 0.01993 0.00501 0.02494 1.84242 A1 1.93490 0.00258 -0.00514 0.01612 0.01184 1.94674 A2 1.88641 0.00382 -0.01216 0.05638 0.04511 1.93153 A3 1.87584 -0.00158 0.01717 -0.04718 -0.02979 1.84605 A4 2.06849 -0.00732 -0.01823 -0.00426 -0.02276 2.04573 A5 1.86144 0.00212 0.00657 0.00048 0.00664 1.86808 A6 1.82518 0.00047 0.01567 -0.03263 -0.01699 1.80819 A7 1.93736 -0.00017 -0.00468 0.00768 0.00300 1.94036 A8 1.91667 0.00104 -0.00170 0.00845 0.00675 1.92341 A9 1.93309 -0.00082 -0.00019 -0.01125 -0.01143 1.92166 A10 1.89932 -0.00026 0.00055 0.00155 0.00209 1.90142 A11 1.89367 0.00041 0.00111 0.00252 0.00365 1.89732 A12 1.88250 -0.00020 0.00516 -0.00932 -0.00416 1.87834 A13 2.02226 0.00840 0.00114 0.03048 0.03161 2.05387 A14 2.21871 -0.01030 -0.00289 -0.04213 -0.04504 2.17367 A15 2.04214 0.00190 0.00176 0.01177 0.01350 2.05564 A16 2.13218 -0.00149 -0.00154 -0.00834 -0.00987 2.12231 A17 2.08931 0.00036 -0.00041 0.00161 0.00121 2.09052 A18 2.06162 0.00113 0.00197 0.00671 0.00869 2.07031 A19 2.10955 0.00084 -0.00053 0.00115 0.00063 2.11019 A20 2.07171 -0.00160 -0.00172 0.00380 0.00205 2.07376 A21 2.10191 0.00076 0.00219 -0.00499 -0.00283 2.09908 A22 2.04171 -0.00182 0.00144 0.00395 0.00526 2.04697 A23 2.17287 0.00505 0.00652 -0.02505 -0.01872 2.15415 A24 2.06855 -0.00324 -0.00804 0.02078 0.01251 2.08106 A25 2.13643 0.00030 -0.00151 -0.00408 -0.00555 2.13089 A26 2.07916 -0.00034 -0.00020 0.00226 0.00205 2.08121 A27 2.06759 0.00004 0.00170 0.00181 0.00349 2.07107 A28 2.10432 0.00027 0.00035 -0.00438 -0.00402 2.10029 A29 2.09721 -0.00131 0.00087 -0.00740 -0.00653 2.09068 A30 2.08165 0.00104 -0.00122 0.01178 0.01056 2.09221 A31 2.06089 0.00979 0.00775 -0.02206 -0.01430 2.04659 A32 1.86985 -0.00453 -0.01441 0.03289 0.01845 1.88830 A33 1.88795 -0.00047 0.00385 0.00841 0.01221 1.90016 A34 1.89356 -0.00138 0.00047 -0.00244 -0.00193 1.89163 A35 1.88236 -0.00416 -0.01034 0.02867 0.01837 1.90072 A36 1.85990 0.00000 0.01422 -0.05059 -0.03639 1.82351 A37 1.91022 -0.00036 -0.00525 0.00801 0.00282 1.91304 A38 1.95889 0.00416 0.00215 0.00290 0.00536 1.96425 A39 1.89273 -0.00129 0.00262 -0.00176 0.00092 1.89365 A40 1.91998 -0.00420 -0.01667 0.02562 0.00893 1.92891 A41 1.88394 0.00039 0.00587 -0.02457 -0.01885 1.86510 A42 1.89634 0.00123 0.01148 -0.01201 -0.00053 1.89581 A43 1.93842 0.00019 -0.00448 0.00792 0.00347 1.94189 A44 1.95203 -0.00104 -0.00730 0.00789 0.00063 1.95267 A45 1.92901 0.00061 -0.00356 0.00844 0.00490 1.93392 A46 1.88072 0.00039 0.00495 -0.00642 -0.00142 1.87930 A47 1.88076 -0.00032 0.00561 -0.01058 -0.00496 1.87580 A48 1.88016 0.00018 0.00551 -0.00875 -0.00320 1.87696 A49 1.93046 -0.00002 -0.00520 0.01037 0.00519 1.93565 A50 1.91886 0.00043 -0.00438 0.01060 0.00624 1.92510 A51 1.97046 0.00198 0.00083 -0.00532 -0.00448 1.96598 A52 1.88111 -0.00069 0.00460 -0.01292 -0.00830 1.87281 A53 1.88359 -0.00068 0.00212 -0.00005 0.00208 1.88567 A54 1.87634 -0.00118 0.00249 -0.00373 -0.00123 1.87511 A55 1.88829 0.01076 0.01940 0.02109 0.03922 1.92752 A56 2.28424 -0.01178 -0.01679 -0.02015 -0.03818 2.24606 A57 2.10952 0.00112 -0.00218 0.00251 -0.00096 2.10856 A58 1.80106 0.01103 0.04100 -0.01363 0.02737 1.82843 D1 3.04359 0.00239 0.02245 -0.03928 -0.01716 3.02643 D2 -1.13859 0.00264 0.01908 -0.02686 -0.00810 -1.14669 D3 0.93880 0.00254 0.02427 -0.04004 -0.01610 0.92269 D4 -0.94547 -0.00223 -0.01326 0.01247 -0.00042 -0.94589 D5 1.15553 -0.00198 -0.01662 0.02489 0.00864 1.16417 D6 -3.05027 -0.00208 -0.01144 0.01170 0.00064 -3.04963 D7 1.01551 -0.00063 0.00720 -0.02119 -0.01404 1.00147 D8 3.11651 -0.00039 0.00383 -0.00877 -0.00498 3.11153 D9 -1.08929 -0.00048 0.00901 -0.02196 -0.01298 -1.10227 D10 -1.09034 -0.00062 0.00517 -0.04035 -0.03553 -1.12588 D11 2.06433 -0.00077 0.00375 -0.05148 -0.04800 2.01633 D12 2.99705 -0.00221 0.04051 -0.13241 -0.09163 2.90542 D13 -0.13147 -0.00236 0.03909 -0.14353 -0.10410 -0.23556 D14 0.94663 0.00009 0.02685 -0.08786 -0.06104 0.88558 D15 -2.18189 -0.00007 0.02543 -0.09898 -0.07351 -2.25540 D16 1.07411 -0.00113 -0.02056 0.00339 -0.01658 1.05752 D17 -2.11945 0.00134 0.00180 0.08306 0.08491 -2.03454 D18 -2.99009 0.00003 -0.05110 0.07489 0.02351 -2.96658 D19 0.09954 0.00250 -0.02873 0.15456 0.12500 0.22455 D20 -0.92063 -0.00122 -0.04213 0.04818 0.00656 -0.91407 D21 2.16900 0.00125 -0.01976 0.12785 0.10805 2.27705 D22 -3.13403 0.00010 -0.00046 -0.00165 -0.00238 -3.13641 D23 -0.00619 0.00024 0.00357 -0.00256 0.00072 -0.00547 D24 -0.00414 0.00013 0.00079 0.00786 0.00876 0.00461 D25 3.12369 0.00027 0.00481 0.00695 0.01186 3.13555 D26 3.13608 0.00012 0.00113 0.00341 0.00435 3.14043 D27 -0.00660 0.00009 -0.00057 0.00701 0.00622 -0.00037 D28 0.00770 -0.00007 -0.00030 -0.00795 -0.00825 -0.00055 D29 -3.13498 -0.00010 -0.00200 -0.00435 -0.00638 -3.14136 D30 -0.00299 0.00023 0.00254 0.00135 0.00378 0.00079 D31 -3.13969 0.00099 0.00769 0.01033 0.01793 -3.12176 D32 -3.13103 0.00010 -0.00142 0.00228 0.00077 -3.13027 D33 0.01546 0.00085 0.00374 0.01126 0.01491 0.03036 D34 0.00636 -0.00063 -0.00611 -0.01021 -0.01632 -0.00996 D35 -3.12321 0.00052 -0.00084 0.02164 0.02047 -3.10274 D36 -3.14022 -0.00141 -0.01139 -0.01933 -0.03065 3.11231 D37 0.01340 -0.00026 -0.00612 0.01252 0.00614 0.01954 D38 -0.00276 0.00070 0.00668 0.01017 0.01694 0.01418 D39 3.13720 0.00044 0.00462 0.00791 0.01264 -3.13335 D40 3.12756 -0.00032 0.00194 -0.02003 -0.01848 3.10908 D41 -0.01567 -0.00058 -0.00011 -0.02228 -0.02278 -0.03845 D42 -0.07475 -0.00314 0.00064 -0.19736 -0.19667 -0.27142 D43 2.06731 -0.00181 -0.00535 -0.18889 -0.19422 1.87309 D44 -2.21693 -0.00432 0.00566 -0.22699 -0.22123 -2.43816 D45 3.07904 -0.00199 0.00586 -0.16494 -0.15914 2.91989 D46 -1.06209 -0.00065 -0.00013 -0.15647 -0.15669 -1.21878 D47 0.93685 -0.00316 0.01087 -0.19457 -0.18370 0.75315 D48 -0.00441 -0.00035 -0.00355 -0.00100 -0.00469 -0.00910 D49 3.13825 -0.00031 -0.00188 -0.00456 -0.00655 3.13170 D50 3.13881 -0.00009 -0.00151 0.00124 -0.00041 3.13840 D51 -0.00171 -0.00006 0.00017 -0.00231 -0.00227 -0.00398 D52 3.05647 -0.00255 0.00140 -0.18250 -0.18115 2.87533 D53 -1.08982 -0.00534 -0.02181 -0.14218 -0.16397 -1.25379 D54 1.00526 -0.00209 -0.00416 -0.15651 -0.16067 0.84459 D55 0.92643 -0.00243 0.01485 -0.20870 -0.19391 0.73252 D56 3.06332 -0.00522 -0.00837 -0.16837 -0.17673 2.88659 D57 -1.12479 -0.00196 0.00928 -0.18271 -0.17343 -1.29822 D58 -1.08171 0.00044 0.00338 -0.16306 -0.15970 -1.24140 D59 1.05518 -0.00235 -0.01984 -0.12273 -0.14252 0.91266 D60 -3.13293 0.00091 -0.00219 -0.13707 -0.13922 3.01104 D61 -3.11418 0.00129 -0.00305 0.00910 0.00595 -3.10823 D62 -1.01229 0.00122 -0.00468 0.01177 0.00698 -1.00532 D63 1.08244 0.00118 -0.00487 0.01168 0.00668 1.08913 D64 1.00905 -0.00089 0.00814 -0.01706 -0.00883 1.00022 D65 3.11094 -0.00096 0.00651 -0.01439 -0.00780 3.10314 D66 -1.07751 -0.00101 0.00632 -0.01448 -0.00809 -1.08560 D67 -1.05746 -0.00023 0.00048 -0.00259 -0.00207 -1.05953 D68 1.04443 -0.00030 -0.00115 0.00008 -0.00104 1.04339 D69 3.13917 -0.00035 -0.00134 -0.00002 -0.00134 3.13783 D70 3.13617 0.00107 0.01052 -0.01936 -0.00888 3.12729 D71 -1.07159 0.00047 0.01029 -0.02220 -0.01197 -1.08356 D72 1.02354 0.00059 0.01095 -0.02307 -0.01217 1.01137 D73 -1.01566 0.00048 -0.00610 0.01110 0.00497 -1.01070 D74 1.05975 -0.00012 -0.00634 0.00826 0.00188 1.06163 D75 -3.12830 0.00000 -0.00568 0.00739 0.00168 -3.12662 D76 1.04320 -0.00074 -0.00215 -0.01098 -0.01304 1.03016 D77 3.11861 -0.00133 -0.00238 -0.01382 -0.01612 3.10249 D78 -1.06944 -0.00122 -0.00172 -0.01469 -0.01633 -1.08576 D79 3.11157 0.00108 0.01311 0.04068 0.05465 -3.11697 D80 0.01574 -0.00060 -0.00665 -0.02862 -0.03613 -0.02039 Item Value Threshold Converged? Maximum Force 0.023863 0.000450 NO RMS Force 0.003918 0.000300 NO Maximum Displacement 1.032917 0.001800 NO RMS Displacement 0.209331 0.001200 NO Predicted change in Energy=-8.276462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012799 0.230594 0.101854 2 6 0 0.005076 0.461650 1.636443 3 1 0 1.018907 0.388712 2.034372 4 1 0 -0.400367 1.451528 1.874909 5 1 0 -0.622730 -0.282803 2.136354 6 6 0 -1.430668 0.169970 -0.436044 7 6 0 -2.244983 -0.886352 -0.006816 8 6 0 -3.558878 -1.024571 -0.453991 9 6 0 -4.112124 -0.106793 -1.353770 10 6 0 -3.296909 0.955018 -1.771642 11 6 0 -1.980799 1.096233 -1.331993 12 1 0 -1.379945 1.925642 -1.685142 13 1 0 -3.697867 1.692498 -2.465761 14 6 0 -5.545735 -0.174029 -1.838482 15 6 0 -6.305463 -1.488957 -1.607881 16 6 0 -7.812899 -1.255258 -1.803614 17 1 0 -8.385415 -2.170731 -1.612050 18 1 0 -8.196266 -0.476214 -1.133127 19 1 0 -8.028367 -0.941028 -2.833375 20 6 0 -5.813750 -2.620115 -2.520198 21 1 0 -6.363389 -3.548516 -2.323374 22 1 0 -5.980001 -2.359185 -3.574163 23 1 0 -4.743007 -2.826561 -2.397523 24 1 0 -6.163260 -1.795316 -0.560426 25 1 0 -6.108886 0.640669 -1.359337 26 1 0 -5.570388 0.068529 -2.911803 27 1 0 -4.157400 -1.852110 -0.076602 28 1 0 -1.848576 -1.628315 0.685246 29 6 0 0.958377 1.177310 -0.596552 30 8 0 2.221247 0.966019 -0.158988 31 1 0 2.762407 1.621955 -0.635911 32 8 0 0.716329 2.058725 -1.400066 33 1 0 0.434115 -0.760892 -0.056151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551990 0.000000 3 H 2.196371 1.091568 0.000000 4 H 2.187376 1.095951 1.780266 0.000000 5 H 2.185128 1.094651 1.776599 1.767966 0.000000 6 C 1.517683 2.538039 3.485860 2.836268 2.734044 7 C 2.498404 3.095186 4.055270 3.522667 2.754842 8 C 3.802510 4.390961 5.398652 4.640155 3.985107 9 C 4.363157 5.120141 6.168672 5.160414 4.938402 10 C 3.849695 4.770908 5.782103 4.683354 4.894473 11 C 2.584235 3.627397 4.564125 3.592801 3.971841 12 H 2.817025 3.885162 4.685235 3.722676 4.478217 13 H 4.723297 5.661701 6.648234 5.456463 5.876882 14 C 5.877245 6.579567 7.642657 6.550307 6.328281 15 C 6.743713 7.358900 8.392737 7.459654 6.911408 16 C 8.165790 8.712204 9.769011 8.706541 8.256364 17 H 8.877191 9.374565 10.406172 9.436134 8.824629 18 H 8.306256 8.707015 9.782666 8.575576 8.251385 19 H 8.616124 9.299623 10.359360 9.277858 8.942870 20 C 6.975151 7.786763 8.745419 8.074649 7.354808 21 H 7.777750 8.504054 9.433452 8.842152 7.969268 22 H 7.471784 8.421917 9.380369 8.680221 8.100724 23 H 6.161814 7.044821 7.948542 7.444074 6.633508 24 H 6.509308 6.925929 7.942700 7.048672 6.344903 25 H 6.282159 6.810820 7.898492 6.610977 6.570431 26 H 6.324175 7.206031 8.245361 7.180140 7.077192 27 H 4.641898 5.061049 6.022595 5.370076 4.455759 28 H 2.676932 2.951060 3.756461 3.605279 2.327835 29 C 1.525524 2.531249 2.747237 2.833638 3.478592 30 O 2.366400 2.896442 2.567047 3.353404 3.862170 31 H 3.190917 3.756698 3.419224 4.041831 4.772076 32 O 2.475773 3.503844 3.830909 3.512999 4.447707 33 H 1.098973 2.131563 2.456391 3.052893 2.480437 6 7 8 9 10 6 C 0.000000 7 C 1.401129 0.000000 8 C 2.440600 1.394773 0.000000 9 C 2.847635 2.430682 1.399285 0.000000 10 C 2.425485 2.758950 2.392406 1.402368 0.000000 11 C 1.401190 2.399277 2.785504 2.447508 1.394768 12 H 2.155273 3.387090 3.868752 3.421317 2.150429 13 H 3.402651 3.848084 3.383637 2.155361 1.089241 14 C 4.361072 3.841533 2.566678 1.514829 2.517228 15 C 5.280991 4.406137 3.015102 2.604934 3.879591 16 C 6.680898 5.862275 4.468936 3.900906 5.027973 17 H 7.431714 6.475439 5.094137 4.752637 5.974000 18 H 6.832042 6.070796 4.718822 4.106747 5.143912 19 H 7.107119 6.437388 5.064067 4.268739 5.206627 20 C 5.598185 4.696714 3.449553 3.251595 4.435809 21 H 6.459171 5.423544 4.210721 4.225374 5.476270 22 H 6.077898 5.370807 4.168753 3.673198 4.629472 23 H 4.878338 3.964847 2.902868 2.980699 4.096738 24 H 5.125938 4.060246 2.718120 2.772662 4.152993 25 H 4.791633 4.369308 3.177296 2.132085 2.859375 26 H 4.824620 4.517640 3.358851 2.141200 2.693425 27 H 3.413660 2.143572 1.088794 2.163178 3.390217 28 H 2.160039 1.089310 2.141846 3.405329 3.848062 29 C 2.597698 3.855905 5.027345 5.285100 4.420148 30 O 3.747925 4.837525 6.120403 6.533761 5.748984 31 H 4.441856 5.635718 6.855351 7.124821 6.200806 32 O 3.017670 4.402725 5.355294 5.292029 4.178793 33 H 2.118546 2.682487 4.021417 4.772835 4.450595 11 12 13 14 15 11 C 0.000000 12 H 1.083355 0.000000 13 H 2.142262 2.456926 0.000000 14 C 3.818229 4.667542 2.700374 0.000000 15 C 5.045992 5.993845 4.202043 1.536033 0.000000 16 C 6.305976 7.177399 5.105016 2.512032 1.537950 17 H 7.195178 8.115555 6.134041 3.478774 2.188843 18 H 6.414372 7.248163 5.168637 2.759376 2.196857 19 H 6.555735 7.330604 5.081715 2.782366 2.184138 20 C 5.469423 6.404674 4.804014 2.553410 1.534152 21 H 6.462479 7.430240 5.881625 3.505830 2.181071 22 H 5.741155 6.564196 4.780463 2.824196 2.174738 23 H 4.914617 5.865246 4.638843 2.827158 2.203176 24 H 5.142893 6.163653 4.676890 2.154839 1.100563 25 H 4.153238 4.911231 2.853687 1.100205 2.153073 26 H 4.054273 4.744827 2.518444 1.100663 2.160164 27 H 3.873800 4.957123 4.299243 2.801366 2.662868 28 H 3.392624 4.297553 4.937258 4.706712 5.014149 29 C 3.030875 2.685662 5.043805 6.758105 7.803533 30 O 4.364641 4.027233 6.394130 8.027854 8.990605 31 H 4.822750 4.283945 6.714795 8.584694 9.635806 32 O 2.864528 2.119751 4.555761 6.662646 7.869866 33 H 3.302801 3.627932 5.375744 6.267354 6.954125 16 17 18 19 20 16 C 0.000000 17 H 1.096614 0.000000 18 H 1.097011 1.771026 0.000000 19 H 1.097986 1.769544 1.770617 0.000000 20 C 2.524465 2.764080 3.492372 2.796774 0.000000 21 H 2.762293 2.548109 3.770301 3.135482 1.096710 22 H 2.777231 3.109890 3.796850 2.599181 1.098438 23 H 3.499422 3.783413 4.364382 3.812977 1.097342 24 H 2.135062 2.486930 2.490207 3.061818 2.154799 25 H 2.587583 3.626351 2.378183 2.891187 3.473819 26 H 2.830079 3.824659 3.218022 2.658386 2.727890 27 H 4.086744 4.509460 4.395654 4.838827 3.050326 28 H 6.473542 6.949967 6.702760 7.144430 5.194338 29 C 9.182030 9.977327 9.318237 9.500121 7.998909 30 O 10.407832 11.155800 10.561892 10.763074 9.110261 31 H 11.021750 11.815720 11.168798 11.306570 9.751726 32 O 9.159316 10.038674 9.269926 9.355351 8.110990 33 H 8.444600 9.066012 8.701976 8.908368 6.968791 21 22 23 24 25 21 H 0.000000 22 H 1.768040 0.000000 23 H 1.775488 1.770050 0.000000 24 H 2.494343 3.071505 2.540769 0.000000 25 H 4.306207 3.731111 3.868480 2.564223 0.000000 26 H 3.749415 2.549569 3.054601 3.058494 1.739964 27 H 3.576614 3.976422 2.584408 2.064167 3.415794 28 H 5.755216 5.978747 4.395110 4.494006 5.242027 29 C 8.883896 8.337509 7.195850 7.717222 7.128536 30 O 9.937886 9.485825 8.239875 8.836633 8.422459 31 H 10.623628 10.045522 8.900776 9.557770 8.954669 32 O 9.078329 8.311767 7.393597 7.930155 6.971090 33 H 7.688772 7.488113 6.045792 6.696990 6.817149 26 27 28 29 30 26 H 0.000000 27 H 3.704558 0.000000 28 H 5.447011 2.441550 0.000000 29 C 7.015309 5.968158 4.170554 0.000000 30 O 8.312224 6.973936 4.899669 1.353125 0.000000 31 H 8.776576 7.763098 5.794038 1.858435 0.974968 32 O 6.765282 6.387442 4.951921 1.217010 2.235858 33 H 6.700503 4.719447 2.552012 2.079306 2.487296 31 32 33 31 H 0.000000 32 O 2.227361 0.000000 33 H 3.381572 3.136239 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708872 0.652325 0.116992 2 6 0 3.142298 1.601155 -1.032154 3 1 0 4.148203 1.990252 -0.863989 4 1 0 3.122133 1.069221 -1.990145 5 1 0 2.447700 2.443937 -1.106404 6 6 0 1.256810 0.233874 -0.023631 7 6 0 0.278757 1.231470 0.083033 8 6 0 -1.080206 0.937348 -0.026987 9 6 0 -1.516158 -0.373743 -0.248311 10 6 0 -0.533036 -1.366888 -0.365670 11 6 0 0.827187 -1.080154 -0.251862 12 1 0 1.555838 -1.877048 -0.339530 13 1 0 -0.836468 -2.397342 -0.546053 14 6 0 -2.972788 -0.750049 -0.425309 15 6 0 -4.023869 0.285522 0.001566 16 6 0 -5.391990 -0.093758 -0.589773 17 1 0 -6.157095 0.647388 -0.329238 18 1 0 -5.358304 -0.167243 -1.683802 19 1 0 -5.728348 -1.064787 -0.203070 20 6 0 -4.119041 0.433096 1.525634 21 1 0 -4.865721 1.188127 1.799803 22 1 0 -4.431536 -0.516099 1.981641 23 1 0 -3.163255 0.718623 1.982917 24 1 0 -3.748921 1.260159 -0.429394 25 1 0 -3.137845 -0.995377 -1.485036 26 1 0 -3.164206 -1.693325 0.108592 27 1 0 -1.800655 1.750564 0.044468 28 1 0 0.576148 2.263303 0.265995 29 6 0 3.737946 -0.455873 0.317313 30 8 0 4.941174 0.070013 0.643861 31 1 0 5.533846 -0.699478 0.728631 32 8 0 3.600663 -1.656559 0.173715 33 1 0 2.785098 1.245544 1.038959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7846706 0.2250136 0.2139268 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.2698278250 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.03D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997268 -0.073817 0.002431 0.001366 Ang= -8.47 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) = -656.694519636 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0096 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 0.004226139 -0.006909670 -0.000113777 2 6 -0.000537974 0.004646951 -0.000596730 3 1 0.000982914 0.000108011 0.000257844 4 1 0.000386387 -0.000138608 0.000471658 5 1 0.000864462 0.000556228 -0.001147715 6 6 -0.001877558 0.001644959 -0.003272164 7 6 -0.000521768 -0.001245394 -0.000847136 8 6 0.000072676 -0.000331373 0.002228125 9 6 0.002303877 0.002740254 0.000289009 10 6 0.000660017 -0.001683299 -0.000779021 11 6 -0.003327869 0.001363976 0.000654801 12 1 -0.001474157 -0.001543561 0.000363742 13 1 -0.000128204 -0.000595334 0.000084442 14 6 -0.001176473 0.001194733 -0.000640988 15 6 -0.004602624 0.000342407 0.001086509 16 6 -0.000790060 -0.001295057 -0.001009309 17 1 0.000185461 -0.000100889 -0.000213993 18 1 0.000889478 -0.000253860 0.000151568 19 1 -0.000198681 0.000102826 -0.000072381 20 6 0.001017087 -0.001078850 -0.001320225 21 1 0.000489752 -0.000154483 0.000265526 22 1 0.000196430 0.000058045 0.000176202 23 1 -0.001418110 0.000922872 0.000636146 24 1 -0.000270047 0.000238339 -0.000994410 25 1 0.000266125 -0.000040655 0.001380099 26 1 0.000146582 -0.000801615 0.000028619 27 1 0.002247237 0.001040366 -0.001381013 28 1 0.000043123 0.000369281 -0.000617271 29 6 -0.007846170 0.009395215 0.001985466 30 8 0.002974414 -0.002452030 -0.000762307 31 1 0.002048306 0.000418779 0.000269306 32 8 0.003504605 -0.005512732 0.002971466 33 1 0.000664625 -0.001005832 0.000467911 ------------------------------------------------------------------- Cartesian Forces: Max 0.009395215 RMS 0.002079840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008105811 RMS 0.001751066 Search for a local minimum. Step number 7 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.08D-03 DEPred=-8.28D-03 R= 4.93D-01 Trust test= 4.93D-01 RLast= 7.46D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00241 0.00265 0.00369 0.00667 0.01129 Eigenvalues --- 0.01241 0.01763 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01868 0.03419 0.03563 Eigenvalues --- 0.03590 0.04662 0.04959 0.05137 0.05260 Eigenvalues --- 0.05320 0.05436 0.05438 0.05536 0.05583 Eigenvalues --- 0.05615 0.06125 0.10035 0.13483 0.15585 Eigenvalues --- 0.15833 0.15929 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.16086 0.16202 0.16905 0.17292 Eigenvalues --- 0.19596 0.20506 0.22006 0.22844 0.23714 Eigenvalues --- 0.23973 0.24605 0.25149 0.26224 0.27262 Eigenvalues --- 0.28020 0.28455 0.28503 0.28519 0.28618 Eigenvalues --- 0.30102 0.32617 0.33752 0.34667 0.34794 Eigenvalues --- 0.34806 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34969 0.35344 0.37832 Eigenvalues --- 0.38939 0.39620 0.40410 0.41736 0.41777 Eigenvalues --- 0.42981 0.43793 0.76968 RFO step: Lambda=-4.58813849D-03 EMin= 2.12244665D-03 Quartic linear search produced a step of -0.21210. Iteration 1 RMS(Cart)= 0.15259257 RMS(Int)= 0.00579155 Iteration 2 RMS(Cart)= 0.01177668 RMS(Int)= 0.00092100 Iteration 3 RMS(Cart)= 0.00006814 RMS(Int)= 0.00092018 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00092018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93284 -0.00021 0.00207 -0.00307 -0.00100 2.93183 R2 2.86801 0.00811 0.00787 0.02414 0.03201 2.90002 R3 2.88282 -0.00047 -0.00123 0.00752 0.00630 2.88912 R4 2.07676 0.00111 -0.00047 0.00191 0.00144 2.07820 R5 2.06276 0.00100 0.00034 0.00216 0.00250 2.06527 R6 2.07105 -0.00017 -0.00033 -0.00069 -0.00101 2.07004 R7 2.06859 -0.00140 -0.00086 -0.00386 -0.00472 2.06387 R8 2.64775 0.00042 -0.00023 0.00529 0.00506 2.65281 R9 2.64786 0.00153 -0.00149 0.00818 0.00670 2.65456 R10 2.63574 -0.00016 -0.00182 0.00662 0.00479 2.64053 R11 2.05850 -0.00063 -0.00075 -0.00087 -0.00162 2.05688 R12 2.64427 0.00090 -0.00216 0.01077 0.00861 2.65288 R13 2.05752 -0.00250 -0.00097 -0.00925 -0.01022 2.04730 R14 2.65009 -0.00135 -0.00211 0.00273 0.00062 2.65071 R15 2.86261 0.00519 0.00286 0.02515 0.02801 2.89063 R16 2.63573 0.00026 -0.00135 0.00672 0.00537 2.64110 R17 2.05837 -0.00041 -0.00038 -0.00049 -0.00086 2.05750 R18 2.04725 -0.00212 -0.00125 -0.00388 -0.00513 2.04211 R19 2.90268 0.00306 0.00191 0.01388 0.01579 2.91847 R20 2.07909 0.00043 -0.00030 0.00001 -0.00029 2.07880 R21 2.07995 -0.00021 -0.00042 -0.00105 -0.00147 2.07848 R22 2.90630 -0.00017 0.00156 -0.00408 -0.00252 2.90379 R23 2.89913 0.00042 0.00261 0.00445 0.00705 2.90618 R24 2.07976 -0.00105 -0.00033 -0.00299 -0.00332 2.07644 R25 2.07230 -0.00005 -0.00008 -0.00083 -0.00091 2.07139 R26 2.07305 -0.00040 0.00013 -0.00216 -0.00203 2.07102 R27 2.07489 0.00014 -0.00026 -0.00032 -0.00058 2.07431 R28 2.07248 -0.00007 0.00000 -0.00069 -0.00069 2.07179 R29 2.07575 -0.00018 -0.00021 -0.00112 -0.00132 2.07442 R30 2.07368 -0.00149 -0.00090 -0.00946 -0.01036 2.06332 R31 2.55704 0.00485 -0.00564 0.05562 0.04998 2.60701 R32 2.29982 -0.00665 -0.00695 0.00894 0.00199 2.30181 R33 1.84242 0.00128 -0.00529 0.02493 0.01964 1.86206 A1 1.94674 0.00055 -0.00251 -0.00104 -0.00380 1.94294 A2 1.93153 -0.00700 -0.00957 -0.03461 -0.04416 1.88737 A3 1.84605 0.00220 0.00632 0.02212 0.02839 1.87444 A4 2.04573 0.00564 0.00483 0.00847 0.01287 2.05860 A5 1.86808 -0.00140 -0.00141 0.01192 0.01035 1.87843 A6 1.80819 0.00002 0.00360 -0.00221 0.00161 1.80980 A7 1.94036 -0.00018 -0.00064 -0.00308 -0.00372 1.93664 A8 1.92341 0.00100 -0.00143 0.00703 0.00561 1.92902 A9 1.92166 -0.00095 0.00242 -0.00618 -0.00377 1.91790 A10 1.90142 -0.00039 -0.00044 -0.00178 -0.00221 1.89921 A11 1.89732 0.00037 -0.00077 0.00154 0.00075 1.89807 A12 1.87834 0.00017 0.00088 0.00262 0.00350 1.88184 A13 2.05387 -0.00372 -0.00670 -0.00656 -0.01325 2.04062 A14 2.17367 0.00681 0.00955 0.01623 0.02579 2.19946 A15 2.05564 -0.00309 -0.00286 -0.00968 -0.01254 2.04310 A16 2.12231 0.00157 0.00209 0.00447 0.00656 2.12887 A17 2.09052 -0.00100 -0.00026 -0.00423 -0.00449 2.08603 A18 2.07031 -0.00057 -0.00184 -0.00029 -0.00214 2.06817 A19 2.11019 0.00094 -0.00013 0.00455 0.00440 2.11459 A20 2.07376 -0.00115 -0.00044 -0.00879 -0.00924 2.06453 A21 2.09908 0.00021 0.00060 0.00437 0.00496 2.10404 A22 2.04697 -0.00200 -0.00112 -0.00942 -0.01054 2.03643 A23 2.15415 0.00308 0.00397 0.02077 0.02476 2.17890 A24 2.08106 -0.00106 -0.00265 -0.01106 -0.01371 2.06735 A25 2.13089 0.00129 0.00118 0.00483 0.00600 2.13689 A26 2.08121 -0.00105 -0.00043 -0.00496 -0.00539 2.07582 A27 2.07107 -0.00023 -0.00074 0.00013 -0.00061 2.07047 A28 2.10029 0.00130 0.00085 0.00533 0.00618 2.10647 A29 2.09068 -0.00021 0.00139 -0.00115 0.00024 2.09092 A30 2.09221 -0.00109 -0.00224 -0.00419 -0.00642 2.08579 A31 2.04659 0.00473 0.00303 0.03935 0.04243 2.08902 A32 1.88830 -0.00140 -0.00391 -0.01424 -0.01837 1.86993 A33 1.90016 -0.00178 -0.00259 -0.00464 -0.00701 1.89316 A34 1.89163 -0.00094 0.00041 -0.00001 0.00035 1.89198 A35 1.90072 -0.00211 -0.00390 -0.02268 -0.02650 1.87422 A36 1.82351 0.00119 0.00772 -0.00201 0.00558 1.82909 A37 1.91304 0.00186 -0.00060 0.00639 0.00580 1.91884 A38 1.96425 -0.00159 -0.00114 0.00503 0.00390 1.96816 A39 1.89365 0.00003 -0.00019 0.00034 0.00012 1.89376 A40 1.92891 -0.00026 -0.00189 -0.01607 -0.01794 1.91097 A41 1.86510 -0.00027 0.00400 -0.00236 0.00164 1.86674 A42 1.89581 0.00028 0.00011 0.00658 0.00667 1.90247 A43 1.94189 -0.00006 -0.00074 -0.00112 -0.00186 1.94002 A44 1.95267 -0.00124 -0.00013 -0.01067 -0.01082 1.94185 A45 1.93392 0.00052 -0.00104 0.00309 0.00205 1.93597 A46 1.87930 0.00059 0.00030 0.00441 0.00469 1.88399 A47 1.87580 -0.00010 0.00105 0.00142 0.00247 1.87827 A48 1.87696 0.00035 0.00068 0.00349 0.00417 1.88113 A49 1.93565 0.00052 -0.00110 0.00117 0.00007 1.93571 A50 1.92510 0.00030 -0.00132 0.00140 0.00007 1.92517 A51 1.96598 -0.00167 0.00095 -0.00350 -0.00255 1.96343 A52 1.87281 0.00010 0.00176 0.00201 0.00377 1.87658 A53 1.88567 0.00029 -0.00044 -0.00045 -0.00090 1.88478 A54 1.87511 0.00054 0.00026 -0.00045 -0.00019 1.87492 A55 1.92752 -0.00275 -0.00832 0.01336 -0.00183 1.92569 A56 2.24606 0.00375 0.00810 -0.00072 0.00046 2.24652 A57 2.10856 -0.00091 0.00020 -0.00401 -0.01072 2.09784 A58 1.82843 0.00306 -0.00580 0.05160 0.04579 1.87422 D1 3.02643 -0.00083 0.00364 0.02039 0.02396 3.05039 D2 -1.14669 -0.00077 0.00172 0.02085 0.02248 -1.12421 D3 0.92269 -0.00053 0.00342 0.02459 0.02792 0.95061 D4 -0.94589 0.00130 0.00009 0.00079 0.00113 -0.94476 D5 1.16417 0.00136 -0.00183 0.00124 -0.00035 1.16382 D6 -3.04963 0.00159 -0.00013 0.00498 0.00509 -3.04454 D7 1.00147 -0.00071 0.00298 -0.00601 -0.00319 0.99828 D8 3.11153 -0.00065 0.00106 -0.00556 -0.00467 3.10686 D9 -1.10227 -0.00042 0.00275 -0.00182 0.00077 -1.10150 D10 -1.12588 -0.00327 0.00754 -0.21957 -0.21211 -1.33798 D11 2.01633 -0.00346 0.01018 -0.21924 -0.20914 1.80718 D12 2.90542 0.00117 0.01943 -0.17600 -0.15640 2.74902 D13 -0.23556 0.00098 0.02208 -0.17567 -0.15343 -0.38900 D14 0.88558 -0.00116 0.01295 -0.18674 -0.17387 0.71171 D15 -2.25540 -0.00135 0.01559 -0.18641 -0.17090 -2.42631 D16 1.05752 0.00176 0.00352 0.18069 0.18410 1.24162 D17 -2.03454 -0.00051 -0.01801 -0.02368 -0.04148 -2.07602 D18 -2.96658 0.00086 -0.00499 0.15312 0.14804 -2.81854 D19 0.22455 -0.00141 -0.02651 -0.05124 -0.07754 0.14701 D20 -0.91407 0.00218 -0.00139 0.17103 0.16937 -0.74469 D21 2.27705 -0.00009 -0.02292 -0.03333 -0.05620 2.22085 D22 -3.13641 -0.00035 0.00051 -0.00783 -0.00728 3.13949 D23 -0.00547 -0.00047 -0.00015 -0.01374 -0.01385 -0.01932 D24 0.00461 -0.00017 -0.00186 -0.00813 -0.00996 -0.00535 D25 3.13555 -0.00028 -0.00252 -0.01403 -0.01653 3.11902 D26 3.14043 0.00018 -0.00092 0.00437 0.00349 -3.13927 D27 -0.00037 0.00032 -0.00132 0.00670 0.00541 0.00503 D28 -0.00055 -0.00002 0.00175 0.00470 0.00646 0.00590 D29 -3.14136 0.00013 0.00135 0.00703 0.00837 -3.13298 D30 0.00079 0.00003 -0.00080 0.00373 0.00293 0.00372 D31 -3.12176 -0.00051 -0.00380 -0.00415 -0.00794 -3.12970 D32 -3.13027 0.00015 -0.00016 0.00960 0.00945 -3.12082 D33 0.03036 -0.00040 -0.00316 0.00171 -0.00141 0.02895 D34 -0.00996 0.00028 0.00346 0.00413 0.00759 -0.00237 D35 -3.10274 -0.00019 -0.00434 -0.00229 -0.00669 -3.10943 D36 3.11231 0.00082 0.00650 0.01199 0.01854 3.13086 D37 0.01954 0.00034 -0.00130 0.00557 0.00426 0.02380 D38 0.01418 -0.00046 -0.00359 -0.00758 -0.01113 0.00305 D39 -3.13335 -0.00035 -0.00268 -0.00769 -0.01032 3.13951 D40 3.10908 0.00011 0.00392 -0.00051 0.00333 3.11241 D41 -0.03845 0.00023 0.00483 -0.00062 0.00413 -0.03432 D42 -0.27142 -0.00074 0.04171 -0.07310 -0.03125 -0.30268 D43 1.87309 0.00026 0.04119 -0.05637 -0.01524 1.85785 D44 -2.43816 0.00005 0.04692 -0.06832 -0.02137 -2.45953 D45 2.91989 -0.00120 0.03375 -0.07970 -0.04588 2.87402 D46 -1.21878 -0.00019 0.03323 -0.06297 -0.02986 -1.24865 D47 0.75315 -0.00041 0.03896 -0.07492 -0.03599 0.71716 D48 -0.00910 0.00033 0.00099 0.00312 0.00410 -0.00500 D49 3.13170 0.00018 0.00139 0.00078 0.00219 3.13389 D50 3.13840 0.00021 0.00009 0.00325 0.00331 -3.14148 D51 -0.00398 0.00007 0.00048 0.00092 0.00140 -0.00258 D52 2.87533 0.00123 0.03842 0.03411 0.07269 2.94801 D53 -1.25379 0.00115 0.03478 0.02159 0.05652 -1.19727 D54 0.84459 0.00052 0.03408 0.03323 0.06745 0.91203 D55 0.73252 0.00045 0.04113 0.02457 0.06565 0.79818 D56 2.88659 0.00037 0.03748 0.01206 0.04949 2.93607 D57 -1.29822 -0.00026 0.03678 0.02370 0.06042 -1.23780 D58 -1.24140 0.00061 0.03387 0.03844 0.07222 -1.16918 D59 0.91266 0.00053 0.03023 0.02592 0.05606 0.96872 D60 3.01104 -0.00010 0.02953 0.03756 0.06699 3.07803 D61 -3.10823 -0.00057 -0.00126 -0.00881 -0.01008 -3.11832 D62 -1.00532 -0.00071 -0.00148 -0.01130 -0.01277 -1.01809 D63 1.08913 -0.00074 -0.00142 -0.01191 -0.01333 1.07580 D64 1.00022 0.00033 0.00187 -0.00859 -0.00671 0.99351 D65 3.10314 0.00018 0.00165 -0.01107 -0.00939 3.09375 D66 -1.08560 0.00015 0.00172 -0.01168 -0.00995 -1.09556 D67 -1.05953 0.00030 0.00044 -0.00637 -0.00595 -1.06548 D68 1.04339 0.00015 0.00022 -0.00885 -0.00864 1.03475 D69 3.13783 0.00012 0.00028 -0.00947 -0.00920 3.12864 D70 3.12729 -0.00103 0.00188 -0.00497 -0.00308 3.12422 D71 -1.08356 -0.00038 0.00254 -0.00084 0.00170 -1.08186 D72 1.01137 -0.00060 0.00258 -0.00278 -0.00019 1.01118 D73 -1.01070 0.00006 -0.00105 -0.00492 -0.00597 -1.01666 D74 1.06163 0.00071 -0.00040 -0.00080 -0.00119 1.06045 D75 -3.12662 0.00049 -0.00036 -0.00273 -0.00308 -3.12970 D76 1.03016 -0.00025 0.00277 -0.01302 -0.01027 1.01989 D77 3.10249 0.00040 0.00342 -0.00889 -0.00549 3.09700 D78 -1.08576 0.00018 0.00346 -0.01083 -0.00739 -1.09315 D79 -3.11697 -0.00095 -0.01159 -0.07513 -0.08610 3.08011 D80 -0.02039 0.00127 0.00766 0.11064 0.11768 0.09729 Item Value Threshold Converged? Maximum Force 0.008106 0.000450 NO RMS Force 0.001751 0.000300 NO Maximum Displacement 0.664356 0.001800 NO RMS Displacement 0.156192 0.001200 NO Predicted change in Energy=-3.477693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008758 0.254896 0.158606 2 6 0 0.040962 0.692028 1.646860 3 1 0 1.057145 0.644843 2.046307 4 1 0 -0.333886 1.715648 1.754690 5 1 0 -0.600374 0.036939 2.240449 6 6 0 -1.429161 0.193858 -0.374061 7 6 0 -2.201815 -0.914274 0.007679 8 6 0 -3.524202 -1.074933 -0.414172 9 6 0 -4.140426 -0.128988 -1.248573 10 6 0 -3.364361 0.975890 -1.628739 11 6 0 -2.041073 1.141867 -1.210792 12 1 0 -1.484194 2.008172 -1.538177 13 1 0 -3.805281 1.731255 -2.277169 14 6 0 -5.591518 -0.199620 -1.727301 15 6 0 -6.361838 -1.535304 -1.639622 16 6 0 -7.855459 -1.297705 -1.911361 17 1 0 -8.425476 -2.230491 -1.830796 18 1 0 -8.279624 -0.580256 -1.199722 19 1 0 -8.011454 -0.899295 -2.922218 20 6 0 -5.825428 -2.596794 -2.614603 21 1 0 -6.381436 -3.536393 -2.514680 22 1 0 -5.939291 -2.254068 -3.651232 23 1 0 -4.766957 -2.812809 -2.456044 24 1 0 -6.279871 -1.918420 -0.613036 25 1 0 -6.154451 0.563199 -1.169336 26 1 0 -5.629451 0.133474 -2.774850 27 1 0 -4.069087 -1.947523 -0.074446 28 1 0 -1.760678 -1.684085 0.638171 29 6 0 1.021802 1.104530 -0.609034 30 8 0 2.308297 0.738844 -0.270771 31 1 0 2.921935 1.270393 -0.829195 32 8 0 0.826377 1.873177 -1.533519 33 1 0 0.427104 -0.760753 0.105081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551458 0.000000 3 H 2.194217 1.092891 0.000000 4 H 2.190590 1.095416 1.779502 0.000000 5 H 2.180049 1.092154 1.776121 1.767778 0.000000 6 C 1.534624 2.548246 3.499040 2.836732 2.747211 7 C 2.505268 3.208920 4.148213 3.668473 2.907693 8 C 3.818157 4.481116 5.477255 4.761241 4.102687 9 C 4.398096 5.151855 6.202402 5.187679 4.973205 10 C 3.884889 4.733535 5.758929 4.602022 4.846841 11 C 2.619880 3.564183 4.522685 3.469553 3.899685 12 H 2.860412 3.768660 4.600608 3.500250 4.352575 13 H 4.760202 5.592100 6.596659 5.320405 5.792323 14 C 5.926746 6.626072 7.691421 6.590539 6.380480 15 C 6.857327 7.533779 8.566238 7.643707 7.121894 16 C 8.278964 8.886700 9.943397 8.893497 8.464931 17 H 9.015052 9.608110 10.640468 9.690281 9.107606 18 H 8.440368 8.885601 9.960564 8.782624 8.437215 19 H 8.668762 9.394157 10.455147 9.362502 9.080406 20 C 7.061200 7.961843 8.922001 8.236802 7.603240 21 H 7.896512 8.743292 9.675630 9.076580 8.294614 22 H 7.495936 8.515438 9.477117 8.740892 8.274337 23 H 6.249374 7.227296 8.133062 7.608504 6.894819 24 H 6.698178 7.202396 8.214270 7.359845 6.649999 25 H 6.312181 6.806666 7.896464 6.614911 6.538452 26 H 6.356831 7.212287 8.259274 7.145839 7.103109 27 H 4.640451 5.179057 6.123415 5.542228 4.618311 28 H 2.668433 3.147900 3.917510 3.852341 2.622122 29 C 1.528858 2.494246 2.695069 2.792588 3.448298 30 O 2.388818 2.969901 2.634971 3.469548 3.906310 31 H 3.239381 3.842573 3.483859 4.180321 4.832265 32 O 2.480044 3.482356 3.791729 3.490464 4.432857 33 H 1.099737 2.153314 2.478107 3.071298 2.500363 6 7 8 9 10 6 C 0.000000 7 C 1.403807 0.000000 8 C 2.449619 1.397311 0.000000 9 C 2.867047 2.439889 1.403841 0.000000 10 C 2.435321 2.757189 2.388848 1.402696 0.000000 11 C 1.404734 2.395459 2.783608 2.454339 1.397612 12 H 2.156370 3.383096 3.864008 3.421533 2.146820 13 H 3.410478 3.845836 3.380008 2.151937 1.088783 14 C 4.394463 3.874400 2.600823 1.529653 2.520271 15 C 5.378006 4.517198 3.125036 2.658067 3.910382 16 C 6.773873 5.982761 4.588136 3.950527 5.041733 17 H 7.546388 6.621660 5.231121 4.808009 5.994714 18 H 6.943329 6.205575 4.845187 4.164012 5.173535 19 H 7.142456 6.506645 5.143596 4.287111 5.175412 20 C 5.668768 4.778892 3.528966 3.285626 4.448916 21 H 6.559120 5.541393 4.316794 4.270312 5.499848 22 H 6.088798 5.399204 4.207324 3.677587 4.599279 23 H 4.951322 4.031665 2.955317 3.008891 4.123827 24 H 5.296057 4.245485 2.888725 2.860630 4.231889 25 H 4.805959 4.380825 3.189351 2.131126 2.857616 26 H 4.838375 4.537503 3.386019 2.148395 2.674672 27 H 3.412402 2.135663 1.083387 2.165810 3.385086 28 H 2.158978 1.088454 2.142080 3.411940 3.845276 29 C 2.625215 3.853259 5.045213 5.345949 4.504971 30 O 3.778395 4.811594 6.109696 6.579913 5.837749 31 H 4.505343 5.632578 6.872080 7.211871 6.343778 32 O 3.041695 4.394896 5.373251 5.362740 4.286778 33 H 2.141629 2.635198 3.997643 4.805604 4.516332 11 12 13 14 15 11 C 0.000000 12 H 1.080639 0.000000 13 H 2.144054 2.451578 0.000000 14 C 3.830408 4.666929 2.687243 0.000000 15 C 5.100995 6.029753 4.196768 1.544387 0.000000 16 C 6.344241 7.187566 5.070736 2.522915 1.536619 17 H 7.246917 8.138384 6.102531 3.488046 2.185963 18 H 6.471890 7.279587 5.150119 2.765708 2.187129 19 H 6.537643 7.278328 5.002777 2.788093 2.184214 20 C 5.501782 6.419558 4.788201 2.566800 1.537884 21 H 6.513447 7.461819 5.868654 3.518236 2.184140 22 H 5.717011 6.517636 4.724918 2.836055 2.177554 23 H 4.961911 5.904310 4.648155 2.835441 2.200502 24 H 5.262136 6.266780 4.713074 2.160947 1.098806 25 H 4.154089 4.902580 2.847850 1.100051 2.160531 26 H 4.042226 4.714553 2.475518 1.099886 2.147080 27 H 3.866323 4.946888 4.295927 2.846909 2.806494 28 H 3.388700 4.294846 4.933980 4.740721 5.136259 29 C 3.121652 2.821328 5.145501 6.832813 7.908791 30 O 4.468006 4.195295 6.510479 8.087600 9.067345 31 H 4.979316 4.523378 6.896699 8.685990 9.732275 32 O 2.976782 2.314516 4.693123 6.747104 7.956094 33 H 3.382806 3.744369 5.458781 6.316352 7.052209 16 17 18 19 20 16 C 0.000000 17 H 1.096130 0.000000 18 H 1.095937 1.772795 0.000000 19 H 1.097678 1.770509 1.772200 0.000000 20 C 2.510620 2.740216 3.477269 2.784752 0.000000 21 H 2.747446 2.520154 3.751130 3.126872 1.096346 22 H 2.759254 3.081503 3.780040 2.580839 1.097737 23 H 3.482968 3.756965 4.347582 3.795473 1.091862 24 H 2.133873 2.486754 2.476670 3.060934 2.161708 25 H 2.628116 3.660572 2.413457 2.942778 3.490360 26 H 2.783703 3.781181 3.164469 2.600436 2.741979 27 H 4.258302 4.705631 4.567744 4.975022 3.155738 28 H 6.617836 7.128386 6.862430 7.236330 5.285430 29 C 9.288302 10.092875 9.471217 9.537602 8.037827 30 O 10.494808 11.245644 10.710138 10.780117 9.098214 31 H 11.131866 11.917346 11.359451 11.341397 9.729295 32 O 9.250488 10.125475 9.436631 9.366021 8.086772 33 H 8.541382 9.180191 8.805805 8.966214 7.061294 21 22 23 24 25 21 H 0.000000 22 H 1.769633 0.000000 23 H 1.770184 1.764945 0.000000 24 H 2.498880 3.075596 2.546669 0.000000 25 H 4.320662 3.760730 3.870167 2.546297 0.000000 26 H 3.755142 2.562109 3.086441 3.050698 1.742976 27 H 3.718361 4.047842 2.628260 2.275630 3.442565 28 H 5.892616 6.015369 4.459361 4.695055 5.255721 29 C 8.943018 8.306140 7.229573 7.902700 7.218420 30 O 9.941038 9.402539 8.212727 8.996379 8.512131 31 H 10.606544 9.945202 8.856537 9.741073 9.110247 32 O 9.065246 8.203238 7.354924 8.106926 7.112006 33 H 7.805353 7.541277 6.143986 6.843931 6.833290 26 27 28 29 30 26 H 0.000000 27 H 3.749329 0.000000 28 H 5.469885 2.430221 0.000000 29 C 7.062073 5.959695 4.132081 0.000000 30 O 8.345341 6.922870 4.822170 1.379571 0.000000 31 H 8.843323 7.732983 5.727912 1.920023 0.985360 32 O 6.800381 6.379044 4.905426 1.218064 2.253293 33 H 6.765759 4.653642 2.433746 2.083964 2.434942 31 32 33 31 H 0.000000 32 O 2.291459 0.000000 33 H 3.350017 3.127621 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752464 0.642151 0.052705 2 6 0 3.245144 1.450739 -1.176308 3 1 0 4.264824 1.812841 -1.022860 4 1 0 3.222680 0.829961 -2.078564 5 1 0 2.589647 2.308057 -1.344028 6 6 0 1.279254 0.239725 -0.098218 7 6 0 0.320777 1.240162 0.127879 8 6 0 -1.049591 0.990620 0.016982 9 6 0 -1.530609 -0.283412 -0.323951 10 6 0 -0.569568 -1.280382 -0.547576 11 6 0 0.802327 -1.037270 -0.437485 12 1 0 1.501333 -1.842422 -0.613271 13 1 0 -0.902149 -2.282761 -0.812289 14 6 0 -3.006776 -0.639935 -0.507418 15 6 0 -4.096111 0.295885 0.060669 16 6 0 -5.474532 -0.116026 -0.479222 17 1 0 -6.260718 0.550717 -0.106574 18 1 0 -5.497490 -0.086037 -1.574508 19 1 0 -5.728934 -1.136980 -0.166443 20 6 0 -4.129334 0.306038 1.598161 21 1 0 -4.900170 0.992161 1.968326 22 1 0 -4.366786 -0.695130 1.980660 23 1 0 -3.174167 0.604782 2.034704 24 1 0 -3.902439 1.315663 -0.299775 25 1 0 -3.179758 -0.758890 -1.587251 26 1 0 -3.178984 -1.640106 -0.083448 27 1 0 -1.736538 1.809537 0.193634 28 1 0 0.645279 2.238983 0.413864 29 6 0 3.771488 -0.461903 0.335653 30 8 0 4.934708 0.078179 0.844029 31 1 0 5.535977 -0.671072 1.063194 32 8 0 3.608907 -1.669041 0.327503 33 1 0 2.829868 1.299246 0.931145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7506457 0.2190001 0.2113719 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 949.4487448899 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.13D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008813 0.000078 0.002175 Ang= -1.04 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) = -656.693703764 A.U. after 14 cycles NFock= 14 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 0.000519199 0.005796198 0.004155258 2 6 -0.001062765 0.000057971 0.000304089 3 1 0.000598621 -0.000023429 0.000237809 4 1 -0.000055406 -0.000046090 -0.000106051 5 1 -0.000565420 -0.000545807 0.000804552 6 6 0.001732723 -0.001662777 -0.004130559 7 6 -0.000171775 0.000674645 -0.001719440 8 6 -0.000570356 0.003322015 -0.000435579 9 6 0.000528650 -0.001824816 -0.000691966 10 6 0.001948510 -0.000546684 0.000140704 11 6 -0.000740709 -0.000706381 0.003990626 12 1 0.001394771 0.000882864 -0.000960233 13 1 0.000392974 -0.000052716 -0.000028062 14 6 0.001181128 -0.000172158 0.000207266 15 6 0.000941447 -0.000348827 -0.000160688 16 6 0.000147693 0.001472942 0.000754088 17 1 0.000186214 -0.000047529 0.000022831 18 1 -0.000740763 0.000262371 0.000073289 19 1 -0.000127964 0.000157481 -0.000058760 20 6 0.000062250 0.001268829 0.000680769 21 1 0.000104649 -0.000048210 0.000185811 22 1 -0.000080551 0.000075150 -0.000137661 23 1 0.002235269 -0.000057641 0.000929395 24 1 0.001088867 -0.000996620 0.000365064 25 1 -0.000886601 -0.000593435 0.000799766 26 1 0.001157981 0.000901820 0.000059495 27 1 -0.001670135 -0.001856979 -0.000320757 28 1 0.000207969 0.000110574 0.000430047 29 6 0.009837934 -0.010956153 -0.028307621 30 8 -0.006228056 0.007874920 0.002200328 31 1 -0.009395701 -0.003402074 0.003887031 32 8 -0.001112312 -0.000279295 0.015450357 33 1 -0.000858333 0.001309841 0.001378802 ------------------------------------------------------------------- Cartesian Forces: Max 0.028307621 RMS 0.004058665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014262671 RMS 0.002688308 Search for a local minimum. Step number 8 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 8.16D-04 DEPred=-3.48D-03 R=-2.35D-01 Trust test=-2.35D-01 RLast= 6.14D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57514. Iteration 1 RMS(Cart)= 0.08929403 RMS(Int)= 0.00195896 Iteration 2 RMS(Cart)= 0.00355248 RMS(Int)= 0.00023475 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00023472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93183 0.00102 0.00058 0.00000 0.00058 2.93241 R2 2.90002 -0.00781 -0.01841 0.00000 -0.01841 2.88161 R3 2.88912 -0.00493 -0.00362 0.00000 -0.00362 2.88550 R4 2.07820 -0.00160 -0.00083 0.00000 -0.00083 2.07737 R5 2.06527 0.00064 -0.00144 0.00000 -0.00144 2.06383 R6 2.07004 -0.00003 0.00058 0.00000 0.00058 2.07062 R7 2.06387 0.00110 0.00271 0.00000 0.00271 2.06659 R8 2.65281 -0.00250 -0.00291 0.00000 -0.00291 2.64990 R9 2.65456 -0.00384 -0.00385 0.00000 -0.00385 2.65071 R10 2.64053 -0.00287 -0.00276 0.00000 -0.00276 2.63778 R11 2.05688 0.00026 0.00093 0.00000 0.00093 2.05781 R12 2.65288 -0.00392 -0.00495 0.00000 -0.00495 2.64792 R13 2.04730 0.00224 0.00588 0.00000 0.00588 2.05318 R14 2.65071 -0.00104 -0.00036 0.00000 -0.00036 2.65036 R15 2.89063 -0.00625 -0.01611 0.00000 -0.01611 2.87451 R16 2.64110 -0.00354 -0.00309 0.00000 -0.00309 2.63801 R17 2.05750 -0.00018 0.00050 0.00000 0.00050 2.05800 R18 2.04211 0.00172 0.00295 0.00000 0.00295 2.04506 R19 2.91847 -0.00326 -0.00908 0.00000 -0.00908 2.90939 R20 2.07880 0.00045 0.00017 0.00000 0.00017 2.07896 R21 2.07848 0.00018 0.00084 0.00000 0.00084 2.07933 R22 2.90379 0.00066 0.00145 0.00000 0.00145 2.90524 R23 2.90618 -0.00109 -0.00406 0.00000 -0.00406 2.90212 R24 2.07644 0.00077 0.00191 0.00000 0.00191 2.07835 R25 2.07139 -0.00005 0.00053 0.00000 0.00053 2.07191 R26 2.07102 0.00050 0.00117 0.00000 0.00117 2.07219 R27 2.07431 0.00013 0.00033 0.00000 0.00033 2.07465 R28 2.07179 0.00000 0.00040 0.00000 0.00040 2.07219 R29 2.07442 0.00016 0.00076 0.00000 0.00076 2.07518 R30 2.06332 0.00231 0.00596 0.00000 0.00596 2.06928 R31 2.60701 -0.01426 -0.02874 0.00000 -0.02874 2.57827 R32 2.30181 -0.01173 -0.00115 0.00000 -0.00115 2.30066 R33 1.86206 -0.00989 -0.01129 0.00000 -0.01129 1.85077 A1 1.94294 0.00071 0.00219 0.00000 0.00225 1.94519 A2 1.88737 0.00420 0.02540 0.00000 0.02538 1.91275 A3 1.87444 -0.00157 -0.01633 0.00000 -0.01634 1.85811 A4 2.05860 -0.00555 -0.00740 0.00000 -0.00725 2.05134 A5 1.87843 0.00153 -0.00595 0.00000 -0.00590 1.87253 A6 1.80980 0.00081 -0.00093 0.00000 -0.00099 1.80881 A7 1.93664 -0.00002 0.00214 0.00000 0.00214 1.93878 A8 1.92902 -0.00023 -0.00322 0.00000 -0.00323 1.92580 A9 1.91790 0.00039 0.00217 0.00000 0.00217 1.92006 A10 1.89921 0.00008 0.00127 0.00000 0.00127 1.90048 A11 1.89807 -0.00015 -0.00043 0.00000 -0.00043 1.89764 A12 1.88184 -0.00008 -0.00201 0.00000 -0.00201 1.87983 A13 2.04062 0.00150 0.00762 0.00000 0.00762 2.04824 A14 2.19946 -0.00473 -0.01483 0.00000 -0.01483 2.18463 A15 2.04310 0.00323 0.00721 0.00000 0.00721 2.05032 A16 2.12887 -0.00169 -0.00377 0.00000 -0.00377 2.12510 A17 2.08603 0.00059 0.00258 0.00000 0.00258 2.08861 A18 2.06817 0.00110 0.00123 0.00000 0.00123 2.06940 A19 2.11459 -0.00125 -0.00253 0.00000 -0.00253 2.11206 A20 2.06453 0.00159 0.00531 0.00000 0.00532 2.06984 A21 2.10404 -0.00034 -0.00285 0.00000 -0.00285 2.10119 A22 2.03643 0.00272 0.00606 0.00000 0.00607 2.04250 A23 2.17890 -0.00577 -0.01424 0.00000 -0.01423 2.16467 A24 2.06735 0.00305 0.00788 0.00000 0.00789 2.07525 A25 2.13689 -0.00166 -0.00345 0.00000 -0.00345 2.13344 A26 2.07582 0.00115 0.00310 0.00000 0.00310 2.07892 A27 2.07047 0.00051 0.00035 0.00000 0.00035 2.07082 A28 2.10647 -0.00135 -0.00355 0.00000 -0.00355 2.10292 A29 2.09092 0.00033 -0.00014 0.00000 -0.00014 2.09078 A30 2.08579 0.00102 0.00369 0.00000 0.00369 2.08948 A31 2.08902 -0.00822 -0.02440 0.00000 -0.02442 2.06460 A32 1.86993 0.00356 0.01057 0.00000 0.01062 1.88055 A33 1.89316 0.00117 0.00403 0.00000 0.00398 1.89713 A34 1.89198 0.00134 -0.00020 0.00000 -0.00019 1.89179 A35 1.87422 0.00367 0.01524 0.00000 0.01522 1.88944 A36 1.82909 -0.00077 -0.00321 0.00000 -0.00318 1.82591 A37 1.91884 -0.00051 -0.00334 0.00000 -0.00333 1.91551 A38 1.96816 -0.00242 -0.00225 0.00000 -0.00224 1.96591 A39 1.89376 0.00100 -0.00007 0.00000 -0.00006 1.89371 A40 1.91097 0.00313 0.01032 0.00000 0.01031 1.92128 A41 1.86674 -0.00029 -0.00094 0.00000 -0.00094 1.86579 A42 1.90247 -0.00083 -0.00383 0.00000 -0.00383 1.89864 A43 1.94002 -0.00046 0.00107 0.00000 0.00107 1.94110 A44 1.94185 0.00092 0.00622 0.00000 0.00622 1.94807 A45 1.93597 0.00007 -0.00118 0.00000 -0.00118 1.93479 A46 1.88399 -0.00022 -0.00270 0.00000 -0.00269 1.88130 A47 1.87827 0.00008 -0.00142 0.00000 -0.00142 1.87685 A48 1.88113 -0.00042 -0.00240 0.00000 -0.00240 1.87873 A49 1.93571 0.00011 -0.00004 0.00000 -0.00004 1.93567 A50 1.92517 0.00017 -0.00004 0.00000 -0.00004 1.92513 A51 1.96343 -0.00106 0.00147 0.00000 0.00147 1.96489 A52 1.87658 0.00007 -0.00217 0.00000 -0.00217 1.87441 A53 1.88478 0.00033 0.00052 0.00000 0.00052 1.88529 A54 1.87492 0.00044 0.00011 0.00000 0.00011 1.87503 A55 1.92569 -0.00416 0.00105 0.00000 0.00281 1.92850 A56 2.24652 0.00033 -0.00026 0.00000 0.00150 2.24802 A57 2.09784 0.00515 0.00616 0.00000 0.00792 2.10576 A58 1.87422 -0.00771 -0.02634 0.00000 -0.02634 1.84788 D1 3.05039 0.00164 -0.01378 0.00000 -0.01374 3.03665 D2 -1.12421 0.00157 -0.01293 0.00000 -0.01289 -1.13710 D3 0.95061 0.00158 -0.01606 0.00000 -0.01602 0.93459 D4 -0.94476 -0.00179 -0.00065 0.00000 -0.00073 -0.94550 D5 1.16382 -0.00186 0.00020 0.00000 0.00012 1.16394 D6 -3.04454 -0.00186 -0.00293 0.00000 -0.00301 -3.04755 D7 0.99828 0.00034 0.00183 0.00000 0.00188 1.00015 D8 3.10686 0.00027 0.00269 0.00000 0.00273 3.10959 D9 -1.10150 0.00028 -0.00044 0.00000 -0.00040 -1.10190 D10 -1.33798 0.00063 0.12199 0.00000 0.12202 -1.21596 D11 1.80718 -0.00011 0.12029 0.00000 0.12032 1.92750 D12 2.74902 -0.00121 0.08995 0.00000 0.08990 2.83892 D13 -0.38900 -0.00195 0.08825 0.00000 0.08820 -0.30080 D14 0.71171 0.00006 0.10000 0.00000 0.10002 0.81173 D15 -2.42631 -0.00069 0.09829 0.00000 0.09831 -2.32799 D16 1.24162 -0.00462 -0.10588 0.00000 -0.10592 1.13570 D17 -2.07602 0.00460 0.02385 0.00000 0.02387 -2.05215 D18 -2.81854 -0.00432 -0.08514 0.00000 -0.08517 -2.90371 D19 0.14701 0.00491 0.04460 0.00000 0.04462 0.19163 D20 -0.74469 -0.00495 -0.09741 0.00000 -0.09742 -0.84212 D21 2.22085 0.00427 0.03232 0.00000 0.03237 2.25322 D22 3.13949 -0.00066 0.00419 0.00000 0.00419 -3.13950 D23 -0.01932 -0.00038 0.00797 0.00000 0.00797 -0.01135 D24 -0.00535 0.00000 0.00573 0.00000 0.00572 0.00037 D25 3.11902 0.00028 0.00951 0.00000 0.00950 3.12852 D26 -3.13927 0.00058 -0.00201 0.00000 -0.00201 -3.14127 D27 0.00503 0.00094 -0.00311 0.00000 -0.00310 0.00193 D28 0.00590 -0.00016 -0.00371 0.00000 -0.00372 0.00219 D29 -3.13298 0.00019 -0.00482 0.00000 -0.00481 -3.13780 D30 0.00372 0.00007 -0.00168 0.00000 -0.00168 0.00204 D31 -3.12970 -0.00024 0.00456 0.00000 0.00457 -3.12513 D32 -3.12082 -0.00020 -0.00544 0.00000 -0.00544 -3.12625 D33 0.02895 -0.00051 0.00081 0.00000 0.00081 0.02976 D34 -0.00237 0.00001 -0.00436 0.00000 -0.00436 -0.00674 D35 -3.10943 -0.00020 0.00385 0.00000 0.00388 -3.10555 D36 3.13086 0.00033 -0.01066 0.00000 -0.01068 3.12018 D37 0.02380 0.00012 -0.00245 0.00000 -0.00244 0.02136 D38 0.00305 -0.00017 0.00640 0.00000 0.00638 0.00944 D39 3.13951 -0.00013 0.00594 0.00000 0.00592 -3.13775 D40 3.11241 -0.00016 -0.00191 0.00000 -0.00187 3.11053 D41 -0.03432 -0.00011 -0.00238 0.00000 -0.00234 -0.03666 D42 -0.30268 0.00011 0.01798 0.00000 0.01794 -0.28474 D43 1.85785 -0.00106 0.00877 0.00000 0.00878 1.86663 D44 -2.45953 0.00035 0.01229 0.00000 0.01228 -2.44725 D45 2.87402 -0.00010 0.02638 0.00000 0.02637 2.90038 D46 -1.24865 -0.00126 0.01718 0.00000 0.01721 -1.23144 D47 0.71716 0.00015 0.02070 0.00000 0.02071 0.73787 D48 -0.00500 0.00027 -0.00236 0.00000 -0.00235 -0.00735 D49 3.13389 -0.00009 -0.00126 0.00000 -0.00126 3.13264 D50 -3.14148 0.00022 -0.00190 0.00000 -0.00189 3.13982 D51 -0.00258 -0.00014 -0.00081 0.00000 -0.00080 -0.00338 D52 2.94801 -0.00005 -0.04180 0.00000 -0.04184 2.90617 D53 -1.19727 0.00192 -0.03251 0.00000 -0.03254 -1.22982 D54 0.91203 0.00001 -0.03879 0.00000 -0.03883 0.87321 D55 0.79818 0.00014 -0.03776 0.00000 -0.03775 0.76043 D56 2.93607 0.00211 -0.02846 0.00000 -0.02845 2.90763 D57 -1.23780 0.00020 -0.03475 0.00000 -0.03473 -1.27253 D58 -1.16918 -0.00141 -0.04154 0.00000 -0.04152 -1.21070 D59 0.96872 0.00056 -0.03224 0.00000 -0.03222 0.93650 D60 3.07803 -0.00135 -0.03853 0.00000 -0.03850 3.03952 D61 -3.11832 -0.00077 0.00580 0.00000 0.00580 -3.11251 D62 -1.01809 -0.00074 0.00734 0.00000 0.00734 -1.01074 D63 1.07580 -0.00061 0.00767 0.00000 0.00767 1.08347 D64 0.99351 0.00050 0.00386 0.00000 0.00386 0.99737 D65 3.09375 0.00053 0.00540 0.00000 0.00540 3.09914 D66 -1.09556 0.00065 0.00573 0.00000 0.00572 -1.08983 D67 -1.06548 -0.00001 0.00342 0.00000 0.00343 -1.06205 D68 1.03475 0.00001 0.00497 0.00000 0.00497 1.03972 D69 3.12864 0.00014 0.00529 0.00000 0.00529 3.13393 D70 3.12422 -0.00048 0.00177 0.00000 0.00177 3.12598 D71 -1.08186 -0.00021 -0.00098 0.00000 -0.00098 -1.08284 D72 1.01118 -0.00024 0.00011 0.00000 0.00011 1.01129 D73 -1.01666 -0.00053 0.00343 0.00000 0.00343 -1.01323 D74 1.06045 -0.00027 0.00068 0.00000 0.00068 1.06113 D75 -3.12970 -0.00030 0.00177 0.00000 0.00177 -3.12793 D76 1.01989 0.00040 0.00591 0.00000 0.00591 1.02580 D77 3.09700 0.00067 0.00316 0.00000 0.00316 3.10016 D78 -1.09315 0.00064 0.00425 0.00000 0.00425 -1.08890 D79 3.08011 0.00404 0.04952 0.00000 0.04936 3.12947 D80 0.09729 -0.00383 -0.06768 0.00000 -0.06752 0.02977 Item Value Threshold Converged? Maximum Force 0.014263 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.390378 0.001800 NO RMS Displacement 0.089623 0.001200 NO Predicted change in Energy=-1.010405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003599 0.239782 0.125689 2 6 0 0.019359 0.559014 1.644088 3 1 0 1.033953 0.496542 2.043395 4 1 0 -0.372739 1.565584 1.827624 5 1 0 -0.615021 -0.148780 2.184948 6 6 0 -1.430019 0.179557 -0.409998 7 6 0 -2.227125 -0.898972 -0.000427 8 6 0 -3.544927 -1.045889 -0.436559 9 6 0 -4.124700 -0.115099 -1.308863 10 6 0 -3.325642 0.965056 -1.711106 11 6 0 -2.006191 1.116023 -1.280981 12 1 0 -1.423606 1.961228 -1.623595 13 1 0 -3.743398 1.710784 -2.385933 14 6 0 -5.565782 -0.183198 -1.791017 15 6 0 -6.330244 -1.508738 -1.621148 16 6 0 -7.832473 -1.275083 -1.849768 17 1 0 -8.404265 -2.199396 -1.705509 18 1 0 -8.233586 -0.522031 -1.160961 19 1 0 -8.022311 -0.924950 -2.872829 20 6 0 -5.818974 -2.610598 -2.560828 21 1 0 -6.371449 -3.544951 -2.405303 22 1 0 -5.962603 -2.314767 -3.608571 23 1 0 -4.753173 -2.820209 -2.422312 24 1 0 -6.213991 -1.847896 -0.581411 25 1 0 -6.128928 0.610478 -1.277937 26 1 0 -5.595637 0.098128 -2.854359 27 1 0 -4.121080 -1.892934 -0.074568 28 1 0 -1.811893 -1.653672 0.665768 29 6 0 0.986387 1.145589 -0.603001 30 8 0 2.263698 0.871232 -0.209699 31 1 0 2.837795 1.476973 -0.722223 32 8 0 0.766948 1.982090 -1.459924 33 1 0 0.430801 -0.763592 0.011713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551764 0.000000 3 H 2.195458 1.092130 0.000000 4 H 2.188743 1.095723 1.779941 0.000000 5 H 2.182971 1.093590 1.776398 1.767887 0.000000 6 C 1.524881 2.542431 3.491529 2.836524 2.739666 7 C 2.501346 3.142745 4.093812 3.585325 2.817362 8 C 3.809210 4.428199 5.430968 4.691386 4.032550 9 C 4.378053 5.132989 6.182510 5.171021 4.952342 10 C 3.864687 4.755127 5.772508 4.647890 4.875175 11 C 2.599403 3.601270 4.547275 3.540297 3.943063 12 H 2.835453 3.837461 4.650991 3.629294 4.428425 13 H 4.739007 5.632583 6.626946 5.397823 5.842746 14 C 5.898352 6.598836 7.662980 6.566620 6.349765 15 C 6.792290 7.433360 8.466488 7.539056 6.999974 16 C 8.215139 8.787617 9.844231 8.788643 8.345005 17 H 8.937229 9.475551 10.507251 9.547959 8.944999 18 H 8.364718 8.783397 9.858634 8.665027 8.329283 19 H 8.639876 9.342010 10.402202 9.317348 9.002861 20 C 7.011464 7.862181 8.821326 8.146194 7.460835 21 H 7.828131 8.607121 9.537534 8.945377 8.108073 22 H 7.481988 8.463623 9.423373 8.709531 8.176368 23 H 6.197928 7.122627 8.027092 7.515673 6.744456 24 H 6.589944 7.042778 8.057214 7.181611 6.472110 25 H 6.295017 6.807520 7.896271 6.609876 6.555244 26 H 6.338110 7.209482 8.252163 7.166105 7.089578 27 H 4.641360 5.109702 6.063804 5.443321 4.521054 28 H 2.673347 3.034234 3.823626 3.712773 2.450533 29 C 1.526941 2.515676 2.725241 2.816302 3.465914 30 O 2.377362 2.927638 2.594051 3.403470 3.880951 31 H 3.212961 3.792843 3.444378 4.100866 4.797568 32 O 2.478618 3.495558 3.814629 3.504331 4.442470 33 H 1.099298 2.140846 2.465657 3.060763 2.488913 6 7 8 9 10 6 C 0.000000 7 C 1.402267 0.000000 8 C 2.444435 1.395851 0.000000 9 C 2.855886 2.434595 1.401220 0.000000 10 C 2.429666 2.758218 2.390910 1.402508 0.000000 11 C 1.402696 2.397674 2.784712 2.450412 1.395976 12 H 2.155739 3.385419 3.866757 3.421417 2.148897 13 H 3.405980 3.847149 3.382113 2.153908 1.089046 14 C 4.375311 3.855539 2.581210 1.521127 2.518551 15 C 5.322541 4.453554 3.061939 2.627580 3.892992 16 C 6.721632 5.914512 4.520258 3.922464 5.034776 17 H 7.481837 6.538767 5.153055 4.776641 5.983828 18 H 6.880748 6.129151 4.773123 4.131636 5.157712 19 H 7.123468 6.468041 5.098725 4.277058 5.194268 20 C 5.627962 4.731458 3.483119 3.265807 4.441174 21 H 6.501610 5.473578 4.255642 4.244284 5.486257 22 H 6.082503 5.383027 4.185315 3.674926 4.616403 23 H 4.908295 3.992192 2.924258 2.992050 4.107540 24 H 5.198687 4.139216 2.790717 2.810144 4.187060 25 H 4.797788 4.374305 3.182535 2.131749 2.858631 26 H 4.830519 4.526148 3.370451 2.144221 2.685418 27 H 3.413142 2.140215 1.086496 2.164300 3.388079 28 H 2.159590 1.088947 2.141946 3.408144 3.846908 29 C 2.609499 3.856162 5.036178 5.311382 4.455792 30 O 3.763253 4.831656 6.121025 6.556877 5.788242 31 H 4.471578 5.640879 6.869176 7.166253 6.263219 32 O 3.029543 4.403990 5.367327 5.324401 4.224541 33 H 2.128385 2.661399 4.010867 4.787176 4.479643 11 12 13 14 15 11 C 0.000000 12 H 1.082201 0.000000 13 H 2.143023 2.454652 0.000000 14 C 3.823454 4.667356 2.694842 0.000000 15 C 5.069766 6.009640 4.200237 1.539583 0.000000 16 C 6.323486 7.183205 5.091503 2.516655 1.537385 17 H 7.218558 8.126937 6.121778 3.482722 2.187621 18 H 6.440347 7.263362 5.162151 2.762056 2.192731 19 H 6.549294 7.309823 5.049085 2.784789 2.184171 20 C 5.482976 6.410870 4.797180 2.559098 1.535737 21 H 6.484155 7.443804 5.876204 3.511101 2.182375 22 H 5.730723 6.544215 4.756550 2.829232 2.175934 23 H 4.933809 5.880995 4.642291 2.830670 2.202039 24 H 5.194209 6.208330 4.693009 2.157439 1.099817 25 H 4.153619 4.907551 2.851154 1.100140 2.156247 26 H 4.049167 4.731994 2.500174 1.100333 2.154641 27 H 3.870660 4.952818 4.297887 2.820737 2.723954 28 H 3.390988 4.296446 4.935905 4.721204 5.066210 29 C 3.068559 2.741340 5.086173 6.790285 7.849533 30 O 4.409027 4.096755 6.444071 8.056869 9.028416 31 H 4.889448 4.382524 6.792253 8.632416 9.683774 32 O 2.910737 2.196760 4.612410 6.700863 7.910880 33 H 3.338105 3.679362 5.412503 6.288537 6.995228 16 17 18 19 20 16 C 0.000000 17 H 1.096408 0.000000 18 H 1.096555 1.771783 0.000000 19 H 1.097855 1.769954 1.771291 0.000000 20 C 2.518607 2.753977 3.485984 2.791675 0.000000 21 H 2.755995 2.536252 3.762178 3.131826 1.096555 22 H 2.769611 3.097850 3.789730 2.591391 1.098140 23 H 3.492465 3.772227 4.357281 3.805553 1.095014 24 H 2.134555 2.486855 2.484463 3.061445 2.157740 25 H 2.604687 3.640792 2.392873 2.913094 3.480978 26 H 2.810400 3.806162 3.195460 2.633586 2.733722 27 H 4.160230 4.593426 4.469041 4.897639 3.095057 28 H 6.535949 7.027100 6.771682 7.184845 5.232907 29 C 9.229646 10.029397 9.386169 9.518187 8.015919 30 O 10.451275 11.201412 10.631982 10.775923 9.109364 31 H 11.076994 11.868718 11.258951 11.328559 9.748248 32 O 9.203869 10.082475 9.347171 9.364735 8.104267 33 H 8.485778 9.114208 8.746720 8.933181 7.006360 21 22 23 24 25 21 H 0.000000 22 H 1.768718 0.000000 23 H 1.773234 1.767881 0.000000 24 H 2.496271 3.073249 2.543285 0.000000 25 H 4.312466 3.743872 3.869355 2.556558 0.000000 26 H 3.751741 2.554518 3.068078 3.055432 1.741267 27 H 3.636709 4.007284 2.602169 2.153880 3.427335 28 H 5.813601 5.994615 4.421332 4.579481 5.247967 29 C 8.909950 8.324420 7.209715 7.797876 7.167259 30 O 9.944300 9.453832 8.231577 8.910838 8.464355 31 H 10.623684 10.007762 8.887005 9.644139 9.025617 32 O 9.077370 8.268405 7.379702 8.010874 7.033317 33 H 7.736183 7.509208 6.085042 6.758756 6.825051 26 27 28 29 30 26 H 0.000000 27 H 3.723693 0.000000 28 H 5.456814 2.436736 0.000000 29 C 7.034830 5.966412 4.156442 0.000000 30 O 8.328329 6.958754 4.873605 1.364361 0.000000 31 H 8.807383 7.758973 5.774691 1.884607 0.979383 32 O 6.780579 6.389666 4.938396 1.217458 2.244399 33 H 6.728662 4.690679 2.499942 2.081231 2.466006 31 32 33 31 H 0.000000 32 O 2.255605 0.000000 33 H 3.369335 3.133286 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726769 0.648945 0.089566 2 6 0 3.185416 1.539260 -1.095741 3 1 0 4.197026 1.917844 -0.934286 4 1 0 3.165295 0.968497 -2.030853 5 1 0 2.506602 2.389012 -1.210071 6 6 0 1.265894 0.236530 -0.055412 7 6 0 0.295442 1.236517 0.101437 8 6 0 -1.068366 0.960686 -0.009678 9 6 0 -1.522715 -0.336571 -0.281907 10 6 0 -0.548318 -1.332238 -0.443849 11 6 0 0.816882 -1.063482 -0.330935 12 1 0 1.533514 -1.864776 -0.455536 13 1 0 -0.863591 -2.351977 -0.660079 14 6 0 -2.987503 -0.705218 -0.461696 15 6 0 -4.055743 0.290073 0.026745 16 6 0 -5.429626 -0.102427 -0.540655 17 1 0 -6.204613 0.608712 -0.231161 18 1 0 -5.420523 -0.132012 -1.636773 19 1 0 -5.730671 -1.095941 -0.183459 20 6 0 -4.123839 0.379744 1.558349 21 1 0 -4.881398 1.106807 1.874446 22 1 0 -4.403896 -0.592652 1.984876 23 1 0 -3.167581 0.670876 2.005413 24 1 0 -3.815867 1.285009 -0.375945 25 1 0 -3.155945 -0.897834 -1.531665 26 1 0 -3.169953 -1.674068 0.026947 27 1 0 -1.775228 1.777652 0.106022 28 1 0 0.603740 2.255976 0.328282 29 6 0 3.752402 -0.457312 0.325825 30 8 0 4.942616 0.073158 0.730145 31 1 0 5.541296 -0.688903 0.871689 32 8 0 3.607248 -1.663083 0.240667 33 1 0 2.802711 1.270118 0.993354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7722894 0.2223204 0.2126803 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.2491821811 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.07D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003570 -0.000017 0.000880 Ang= -0.42 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005226 -0.000100 -0.001295 Ang= 0.62 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) = -656.695633739 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 0.002659478 -0.001444729 0.001852618 2 6 -0.000742333 0.002685305 -0.000372035 3 1 0.000822986 0.000046423 0.000225595 4 1 0.000190122 -0.000091874 0.000222551 5 1 0.000157710 -0.000067641 -0.000421636 6 6 -0.000288827 0.000363595 -0.003672796 7 6 -0.000310787 -0.000427792 -0.001222720 8 6 -0.000235774 0.001161752 0.001043098 9 6 0.001426111 0.000787271 -0.000089554 10 6 0.001181911 -0.001200391 -0.000387273 11 6 -0.002185697 0.000607201 0.002244616 12 1 -0.000086324 -0.000519200 -0.000198926 13 1 0.000103604 -0.000366115 0.000030243 14 6 -0.000091368 0.000549137 -0.000224009 15 6 -0.002179699 0.000081494 0.000549788 16 6 -0.000336961 -0.000077361 -0.000325700 17 1 0.000190639 -0.000071465 -0.000111849 18 1 0.000183857 -0.000053206 0.000122531 19 1 -0.000159692 0.000133398 -0.000064540 20 6 0.000649381 -0.000029021 -0.000478298 21 1 0.000328388 -0.000112024 0.000234683 22 1 0.000075578 0.000052593 0.000025481 23 1 0.000124044 0.000517371 0.000738010 24 1 0.000465561 -0.000262566 -0.000326085 25 1 -0.000205868 -0.000285111 0.001153996 26 1 0.000546779 -0.000071035 0.000034458 27 1 0.000395816 -0.000182652 -0.000910347 28 1 0.000200267 0.000292639 -0.000086810 29 6 0.000741492 0.002040361 -0.010947509 30 8 -0.002024376 0.001865352 0.000283902 31 1 -0.002858511 -0.001809995 0.001569408 32 8 0.001243062 -0.004069866 0.008600409 33 1 0.000019430 -0.000041845 0.000908701 ------------------------------------------------------------------- Cartesian Forces: Max 0.010947509 RMS 0.001756930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009075044 RMS 0.001112689 Search for a local minimum. Step number 9 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 ITU= 0 -1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00241 0.00366 0.00378 0.00993 0.01174 Eigenvalues --- 0.01548 0.01757 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01770 0.02148 0.03368 0.03544 Eigenvalues --- 0.03598 0.04618 0.04960 0.05076 0.05261 Eigenvalues --- 0.05350 0.05438 0.05441 0.05535 0.05548 Eigenvalues --- 0.05617 0.06138 0.10187 0.13592 0.15707 Eigenvalues --- 0.15824 0.15976 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16050 0.16078 0.16623 0.16769 0.17228 Eigenvalues --- 0.19741 0.20483 0.22011 0.22878 0.23520 Eigenvalues --- 0.24087 0.24505 0.24927 0.26960 0.27962 Eigenvalues --- 0.28319 0.28468 0.28509 0.28534 0.28830 Eigenvalues --- 0.31904 0.33673 0.34037 0.34706 0.34792 Eigenvalues --- 0.34800 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34857 0.35052 0.35404 0.38104 Eigenvalues --- 0.38904 0.39980 0.40965 0.41755 0.41857 Eigenvalues --- 0.42697 0.47260 0.76190 RFO step: Lambda=-3.83518243D-03 EMin= 1.78276729D-03 Quartic linear search produced a step of 0.00024. Iteration 1 RMS(Cart)= 0.13621377 RMS(Int)= 0.00653631 Iteration 2 RMS(Cart)= 0.01432449 RMS(Int)= 0.00141525 Iteration 3 RMS(Cart)= 0.00013515 RMS(Int)= 0.00141385 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00141385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93241 0.00020 0.00000 0.00125 0.00125 2.93366 R2 2.88161 0.00084 0.00000 0.03065 0.03065 2.91226 R3 2.88550 -0.00282 0.00000 -0.00251 -0.00251 2.88299 R4 2.07737 -0.00005 0.00000 0.00147 0.00147 2.07884 R5 2.06383 0.00084 0.00000 0.00394 0.00394 2.06777 R6 2.07062 -0.00011 0.00000 -0.00067 -0.00067 2.06994 R7 2.06659 -0.00026 0.00000 -0.00395 -0.00395 2.06264 R8 2.64990 -0.00094 0.00000 0.00076 0.00077 2.65067 R9 2.65071 -0.00086 0.00000 0.00241 0.00240 2.65311 R10 2.63778 -0.00135 0.00000 -0.00235 -0.00233 2.63545 R11 2.05781 -0.00018 0.00000 -0.00188 -0.00188 2.05593 R12 2.64792 -0.00119 0.00000 -0.00009 -0.00008 2.64784 R13 2.05318 -0.00037 0.00000 -0.00775 -0.00775 2.04543 R14 2.65036 -0.00120 0.00000 -0.00490 -0.00491 2.64544 R15 2.87451 -0.00005 0.00000 0.01723 0.01724 2.89175 R16 2.63801 -0.00135 0.00000 -0.00127 -0.00129 2.63672 R17 2.05800 -0.00031 0.00000 -0.00149 -0.00149 2.05651 R18 2.04506 -0.00039 0.00000 -0.00682 -0.00682 2.03825 R19 2.90939 0.00021 0.00000 0.01077 0.01077 2.92016 R20 2.07896 0.00044 0.00000 0.00155 0.00155 2.08051 R21 2.07933 -0.00007 0.00000 -0.00063 -0.00063 2.07870 R22 2.90524 0.00017 0.00000 -0.00064 -0.00064 2.90460 R23 2.90212 -0.00023 0.00000 0.00346 0.00346 2.90558 R24 2.07835 -0.00018 0.00000 -0.00231 -0.00231 2.07604 R25 2.07191 -0.00005 0.00000 -0.00036 -0.00036 2.07155 R26 2.07219 -0.00003 0.00000 -0.00097 -0.00097 2.07122 R27 2.07465 0.00013 0.00000 0.00040 0.00040 2.07505 R28 2.07219 -0.00004 0.00000 -0.00018 -0.00018 2.07201 R29 2.07518 -0.00002 0.00000 -0.00047 -0.00047 2.07471 R30 2.06928 0.00012 0.00000 -0.00572 -0.00572 2.06356 R31 2.57827 -0.00405 0.00001 0.01022 0.01022 2.58849 R32 2.30066 -0.00908 0.00000 -0.01729 -0.01729 2.28337 R33 1.85077 -0.00362 0.00000 -0.00189 -0.00189 1.84887 A1 1.94519 0.00056 0.00000 -0.00922 -0.00925 1.93594 A2 1.91275 -0.00177 0.00000 -0.05062 -0.05047 1.86228 A3 1.85811 0.00050 0.00000 0.02755 0.02764 1.88575 A4 2.05134 0.00044 0.00000 0.02367 0.02279 2.07413 A5 1.87253 -0.00002 0.00000 0.01097 0.01074 1.88326 A6 1.80881 0.00035 0.00000 0.00285 0.00300 1.81181 A7 1.93878 -0.00010 0.00000 -0.00278 -0.00279 1.93600 A8 1.92580 0.00050 0.00000 0.00689 0.00689 1.93269 A9 1.92006 -0.00056 0.00000 -0.00487 -0.00487 1.91519 A10 1.90048 -0.00018 0.00000 -0.00249 -0.00248 1.89800 A11 1.89764 0.00023 0.00000 0.00045 0.00044 1.89808 A12 1.87983 0.00012 0.00000 0.00291 0.00291 1.88274 A13 2.04824 -0.00152 0.00000 -0.02441 -0.02449 2.02374 A14 2.18463 0.00163 0.00000 0.03805 0.03794 2.22257 A15 2.05032 -0.00011 0.00000 -0.01360 -0.01367 2.03665 A16 2.12510 0.00004 0.00000 0.00796 0.00801 2.13311 A17 2.08861 -0.00035 0.00000 -0.00588 -0.00591 2.08270 A18 2.06940 0.00031 0.00000 -0.00211 -0.00215 2.06725 A19 2.11206 -0.00008 0.00000 0.00283 0.00277 2.11483 A20 2.06984 0.00016 0.00000 -0.00499 -0.00514 2.06470 A21 2.10119 -0.00008 0.00000 0.00252 0.00237 2.10356 A22 2.04250 0.00021 0.00000 -0.00809 -0.00824 2.03426 A23 2.16467 -0.00121 0.00000 0.01395 0.01378 2.17845 A24 2.07525 0.00102 0.00000 -0.00461 -0.00480 2.07045 A25 2.13344 -0.00010 0.00000 0.00522 0.00520 2.13864 A26 2.07892 -0.00004 0.00000 -0.00451 -0.00451 2.07441 A27 2.07082 0.00015 0.00000 -0.00068 -0.00068 2.07014 A28 2.10292 0.00005 0.00000 0.00588 0.00584 2.10876 A29 2.09078 -0.00002 0.00000 0.00158 0.00157 2.09235 A30 2.08948 -0.00003 0.00000 -0.00748 -0.00749 2.08199 A31 2.06460 -0.00144 0.00000 0.02021 0.02017 2.08477 A32 1.88055 0.00086 0.00000 -0.00205 -0.00223 1.87832 A33 1.89713 -0.00025 0.00000 -0.01678 -0.01670 1.88044 A34 1.89179 0.00022 0.00000 0.00418 0.00408 1.89586 A35 1.88944 0.00053 0.00000 -0.01952 -0.01942 1.87002 A36 1.82591 0.00026 0.00000 0.01409 0.01412 1.84004 A37 1.91551 0.00089 0.00000 0.01414 0.01413 1.92964 A38 1.96591 -0.00194 0.00000 -0.01242 -0.01246 1.95345 A39 1.89371 0.00039 0.00000 -0.00182 -0.00202 1.89169 A40 1.92128 0.00116 0.00000 0.00022 0.00030 1.92158 A41 1.86579 -0.00024 0.00000 0.00934 0.00932 1.87511 A42 1.89864 -0.00020 0.00000 -0.00860 -0.00866 1.88999 A43 1.94110 -0.00024 0.00000 -0.00214 -0.00215 1.93895 A44 1.94807 -0.00030 0.00000 -0.00790 -0.00791 1.94017 A45 1.93479 0.00031 0.00000 0.00384 0.00384 1.93863 A46 1.88130 0.00023 0.00000 0.00315 0.00313 1.88443 A47 1.87685 -0.00001 0.00000 0.00111 0.00111 1.87796 A48 1.87873 0.00002 0.00000 0.00237 0.00238 1.88111 A49 1.93567 0.00034 0.00000 0.00325 0.00322 1.93890 A50 1.92513 0.00027 0.00000 0.00359 0.00357 1.92870 A51 1.96489 -0.00143 0.00000 -0.01264 -0.01265 1.95224 A52 1.87441 0.00008 0.00000 0.00661 0.00658 1.88099 A53 1.88529 0.00031 0.00000 -0.00182 -0.00184 1.88345 A54 1.87503 0.00049 0.00000 0.00174 0.00174 1.87677 A55 1.92850 -0.00360 0.00000 -0.01918 -0.02954 1.89896 A56 2.24802 0.00178 0.00000 0.02728 0.01663 2.26465 A57 2.10576 0.00192 0.00000 0.00259 -0.00770 2.09806 A58 1.84788 -0.00167 0.00000 0.01270 0.01270 1.86059 D1 3.03665 0.00030 0.00000 0.01758 0.01729 3.05394 D2 -1.13710 0.00033 0.00000 0.01722 0.01693 -1.12017 D3 0.93459 0.00044 0.00000 0.02203 0.02174 0.95633 D4 -0.94550 -0.00013 0.00000 -0.00077 -0.00031 -0.94581 D5 1.16394 -0.00009 0.00000 -0.00113 -0.00067 1.16327 D6 -3.04755 0.00001 0.00000 0.00368 0.00414 -3.04342 D7 1.00015 -0.00028 0.00000 -0.00690 -0.00707 0.99309 D8 3.10959 -0.00024 0.00000 -0.00726 -0.00743 3.10216 D9 -1.10190 -0.00014 0.00000 -0.00245 -0.00262 -1.10452 D10 -1.21596 -0.00150 -0.00002 -0.21331 -0.21340 -1.42937 D11 1.92750 -0.00199 -0.00002 -0.23865 -0.23891 1.68859 D12 2.83892 0.00011 -0.00002 -0.15272 -0.15236 2.68656 D13 -0.30080 -0.00039 -0.00002 -0.17805 -0.17787 -0.47867 D14 0.81173 -0.00060 -0.00002 -0.17867 -0.17873 0.63300 D15 -2.32799 -0.00109 -0.00002 -0.20401 -0.20424 -2.53223 D16 1.13570 -0.00091 0.00002 -0.06390 -0.06375 1.07195 D17 -2.05215 0.00168 0.00000 0.20814 0.20835 -1.84380 D18 -2.90371 -0.00140 0.00002 -0.10453 -0.10468 -3.00839 D19 0.19163 0.00119 -0.00001 0.16751 0.16742 0.35904 D20 -0.84212 -0.00092 0.00002 -0.07559 -0.07566 -0.91778 D21 2.25322 0.00167 -0.00001 0.19645 0.19644 2.44966 D22 -3.13950 -0.00052 0.00000 -0.03000 -0.02942 3.11426 D23 -0.01135 -0.00045 0.00000 -0.03364 -0.03317 -0.04452 D24 0.00037 -0.00006 0.00000 -0.00659 -0.00667 -0.00630 D25 3.12852 0.00001 0.00000 -0.01023 -0.01042 3.11811 D26 -3.14127 0.00038 0.00000 0.02188 0.02226 -3.11901 D27 0.00193 0.00063 0.00000 0.03482 0.03512 0.03704 D28 0.00219 -0.00011 0.00000 -0.00348 -0.00340 -0.00121 D29 -3.13780 0.00014 0.00000 0.00947 0.00946 -3.12834 D30 0.00204 0.00004 0.00000 -0.00010 -0.00004 0.00200 D31 -3.12513 -0.00039 0.00000 -0.02898 -0.02898 3.12908 D32 -3.12625 -0.00002 0.00000 0.00353 0.00370 -3.12255 D33 0.02976 -0.00046 0.00000 -0.02535 -0.02523 0.00453 D34 -0.00674 0.00014 0.00000 0.01639 0.01632 0.00958 D35 -3.10555 -0.00022 0.00000 -0.01819 -0.01835 -3.12390 D36 3.12018 0.00059 0.00000 0.04573 0.04583 -3.11717 D37 0.02136 0.00022 0.00000 0.01115 0.01116 0.03252 D38 0.00944 -0.00032 0.00000 -0.02680 -0.02674 -0.01730 D39 -3.13775 -0.00023 0.00000 -0.02030 -0.02014 3.12529 D40 3.11053 -0.00003 0.00000 0.00642 0.00618 3.11671 D41 -0.03666 0.00006 0.00000 0.01292 0.01277 -0.02388 D42 -0.28474 -0.00036 0.00000 -0.06130 -0.06125 -0.34599 D43 1.86663 -0.00038 0.00000 -0.04252 -0.04245 1.82418 D44 -2.44725 0.00023 0.00000 -0.03538 -0.03529 -2.48254 D45 2.90038 -0.00072 0.00000 -0.09642 -0.09652 2.80386 D46 -1.23144 -0.00074 0.00000 -0.07765 -0.07772 -1.30915 D47 0.73787 -0.00013 0.00000 -0.07050 -0.07056 0.66732 D48 -0.00735 0.00031 0.00000 0.02077 0.02081 0.01346 D49 3.13264 0.00006 0.00000 0.00784 0.00804 3.14067 D50 3.13982 0.00022 0.00000 0.01432 0.01425 -3.12912 D51 -0.00338 -0.00002 0.00000 0.00139 0.00147 -0.00191 D52 2.90617 0.00067 0.00001 0.09189 0.09196 2.99813 D53 -1.22982 0.00147 0.00001 0.09382 0.09385 -1.13597 D54 0.87321 0.00025 0.00001 0.07391 0.07398 0.94719 D55 0.76043 0.00038 0.00001 0.07604 0.07601 0.83644 D56 2.90763 0.00118 0.00001 0.07797 0.07790 2.98553 D57 -1.27253 -0.00004 0.00001 0.05806 0.05803 -1.21450 D58 -1.21070 -0.00029 0.00001 0.06729 0.06732 -1.14338 D59 0.93650 0.00050 0.00001 0.06923 0.06920 1.00570 D60 3.03952 -0.00072 0.00001 0.04932 0.04934 3.08886 D61 -3.11251 -0.00064 0.00000 -0.01658 -0.01660 -3.12912 D62 -1.01074 -0.00072 0.00000 -0.01943 -0.01945 -1.03019 D63 1.08347 -0.00068 0.00000 -0.01911 -0.01913 1.06433 D64 0.99737 0.00040 0.00000 -0.01075 -0.01077 0.98660 D65 3.09914 0.00032 0.00000 -0.01361 -0.01362 3.08553 D66 -1.08983 0.00036 0.00000 -0.01329 -0.01330 -1.10313 D67 -1.06205 0.00015 0.00000 -0.00599 -0.00596 -1.06802 D68 1.03972 0.00008 0.00000 -0.00885 -0.00881 1.03091 D69 3.13393 0.00012 0.00000 -0.00852 -0.00849 3.12543 D70 3.12598 -0.00083 0.00000 -0.02327 -0.02326 3.10273 D71 -1.08284 -0.00034 0.00000 -0.01070 -0.01067 -1.09351 D72 1.01129 -0.00048 0.00000 -0.01443 -0.01442 0.99687 D73 -1.01323 -0.00020 0.00000 -0.01358 -0.01359 -1.02682 D74 1.06113 0.00029 0.00000 -0.00101 -0.00100 1.06013 D75 -3.12793 0.00016 0.00000 -0.00474 -0.00475 -3.13268 D76 1.02580 0.00006 0.00000 -0.00720 -0.00723 1.01857 D77 3.10016 0.00055 0.00000 0.00538 0.00536 3.10552 D78 -1.08890 0.00041 0.00000 0.00164 0.00161 -1.08729 D79 3.12947 0.00128 -0.00001 0.14253 0.14013 -3.01358 D80 0.02977 -0.00108 0.00001 -0.10471 -0.10231 -0.07254 Item Value Threshold Converged? Maximum Force 0.009075 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.635761 0.001800 NO RMS Displacement 0.142749 0.001200 NO Predicted change in Energy=-2.880296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013465 0.198557 0.111183 2 6 0 0.058135 0.761357 1.557309 3 1 0 1.070308 0.701799 1.968732 4 1 0 -0.268925 1.806573 1.576952 5 1 0 -0.614958 0.187650 2.196979 6 6 0 -1.431932 0.166600 -0.422478 7 6 0 -2.207906 -0.933122 -0.027552 8 6 0 -3.541876 -1.076885 -0.408096 9 6 0 -4.173600 -0.119693 -1.213088 10 6 0 -3.394005 0.970161 -1.618299 11 6 0 -2.061643 1.124010 -1.233618 12 1 0 -1.509171 1.984268 -1.577268 13 1 0 -3.842784 1.728216 -2.257246 14 6 0 -5.635526 -0.182194 -1.660889 15 6 0 -6.383034 -1.534248 -1.627983 16 6 0 -7.878513 -1.331480 -1.919435 17 1 0 -8.419736 -2.284181 -1.885779 18 1 0 -8.336366 -0.656433 -1.187322 19 1 0 -8.031221 -0.897936 -2.916666 20 6 0 -5.783982 -2.545713 -2.619039 21 1 0 -6.298841 -3.511753 -2.556451 22 1 0 -5.882809 -2.179427 -3.649297 23 1 0 -4.722110 -2.718285 -2.431731 24 1 0 -6.298694 -1.952267 -0.615534 25 1 0 -6.199978 0.546396 -1.058672 26 1 0 -5.685754 0.191020 -2.694421 27 1 0 -4.077984 -1.956920 -0.076874 28 1 0 -1.756451 -1.712043 0.583276 29 6 0 1.075408 0.950777 -0.685018 30 8 0 2.301842 0.706332 -0.126111 31 1 0 2.938805 1.292283 -0.582367 32 8 0 0.947797 1.819516 -1.515087 33 1 0 0.387625 -0.835629 0.136287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552424 0.000000 3 H 2.195600 1.094217 0.000000 4 H 2.194068 1.095367 1.779765 0.000000 5 H 2.178436 1.091501 1.776674 1.767791 0.000000 6 C 1.541100 2.548253 3.502218 2.835457 2.743984 7 C 2.496885 3.243144 4.171906 3.720216 2.956713 8 C 3.812723 4.494667 5.485004 4.792384 4.117319 9 C 4.403009 5.134095 6.188489 5.171199 4.938314 10 C 3.898376 4.695248 5.733141 4.547014 4.784535 11 C 2.640270 3.523386 4.499159 3.402798 3.839097 12 H 2.891029 3.711809 4.568649 3.393948 4.274622 13 H 4.777025 5.541012 6.561318 5.242106 5.712471 14 C 5.932647 6.607939 7.676184 6.575653 6.342399 15 C 6.851461 7.543511 8.572548 7.669095 7.132038 16 C 8.291426 8.913927 9.966618 8.943038 8.485979 17 H 9.015028 9.643882 10.669314 9.755024 9.148411 18 H 8.493338 8.944874 10.014538 8.876441 8.472668 19 H 8.665283 9.391879 10.452947 9.368041 9.073522 20 C 6.971049 7.906259 8.864270 8.183189 7.575230 21 H 7.792809 8.694460 9.619545 9.040436 8.281739 22 H 7.386614 8.429222 9.391994 8.643932 8.217801 23 H 6.115558 7.132397 8.038231 7.508311 6.836528 24 H 6.708018 7.245293 8.247708 7.435992 6.692856 25 H 6.332174 6.786276 7.876953 6.611501 6.474597 26 H 6.352367 7.169014 8.224978 7.084961 7.045479 27 H 4.628326 5.212204 6.144770 5.604279 4.664990 28 H 2.646861 3.218567 3.966950 3.947250 2.741510 29 C 1.525612 2.469565 2.665410 2.766970 3.427187 30 O 2.356016 2.805557 2.430034 3.274110 3.764772 31 H 3.199197 3.627444 3.216840 3.900857 4.644805 32 O 2.478958 3.369096 3.660778 3.322842 4.345644 33 H 1.100076 2.162923 2.487488 3.080228 2.509727 6 7 8 9 10 6 C 0.000000 7 C 1.402673 0.000000 8 C 2.449148 1.394618 0.000000 9 C 2.867711 2.435388 1.401179 0.000000 10 C 2.434220 2.749508 2.382614 1.399908 0.000000 11 C 1.403965 2.389097 2.777862 2.451036 1.395291 12 H 2.154860 3.376539 3.856100 3.414448 2.140724 13 H 3.408405 3.837588 3.373202 2.148132 1.088257 14 C 4.396080 3.870434 2.598717 1.530248 2.520744 15 C 5.372107 4.511589 3.125618 2.656070 3.899545 16 C 6.785538 5.991135 4.599498 3.961532 5.049658 17 H 7.548310 6.623081 5.237808 4.813231 5.993351 18 H 6.995253 6.243368 4.875561 4.197306 5.220965 19 H 7.134761 6.500709 5.145790 4.288249 5.165202 20 C 5.578697 4.701551 3.474589 3.233513 4.367475 21 H 6.463042 5.457143 4.259679 4.222244 5.422706 22 H 5.977166 5.308034 4.147403 3.619257 4.498778 23 H 4.815073 3.910001 2.860463 2.922094 4.003769 24 H 5.311519 4.256633 2.899891 2.869046 4.240676 25 H 4.825272 4.380505 3.181791 2.138627 2.892445 26 H 4.822584 4.524524 3.380987 2.139510 2.649002 27 H 3.410333 2.132554 1.082396 2.162297 3.378109 28 H 2.155494 1.087952 2.138688 3.406627 3.837021 29 C 2.640192 3.842068 5.050486 5.383014 4.565856 30 O 3.784206 4.799516 6.116242 6.617793 5.893972 31 H 4.516201 5.634615 6.902359 7.278584 6.425061 32 O 3.096617 4.443899 5.456348 5.484563 4.425303 33 H 2.151156 2.602523 3.974360 4.810213 4.543146 11 12 13 14 15 11 C 0.000000 12 H 1.078594 0.000000 13 H 2.141341 2.444112 0.000000 14 C 3.829016 4.661261 2.686863 0.000000 15 C 5.088839 6.011412 4.182405 1.545283 0.000000 16 C 6.351043 7.188865 5.075723 2.533515 1.537048 17 H 7.243371 8.128391 6.098017 3.495819 2.185638 18 H 6.522596 7.330481 5.198419 2.782751 2.186377 19 H 6.523555 7.255220 4.987435 2.797966 2.186805 20 C 5.407593 6.315063 4.708037 2.554665 1.537569 21 H 6.418257 7.355677 5.794740 3.511122 2.186245 22 H 5.599063 6.384228 4.622681 2.829109 2.179952 23 H 4.824602 5.759087 4.535970 2.803619 2.192402 24 H 5.272391 6.273816 4.719393 2.160027 1.098593 25 H 4.182112 4.933568 2.896488 1.100961 2.164879 26 H 4.017287 4.680557 2.439392 1.100000 2.144770 27 H 3.859510 4.937909 4.288306 2.843359 2.810311 28 H 3.381929 4.288568 4.925112 4.735392 5.130940 29 C 3.189367 2.923056 5.221582 6.875505 7.917884 30 O 4.521176 4.273499 6.583495 8.133070 9.094113 31 H 5.045486 4.610115 6.998944 8.766781 9.796902 32 O 3.101561 2.463270 4.848587 6.882459 8.062355 33 H 3.422826 3.806038 5.495331 6.319427 7.031539 16 17 18 19 20 16 C 0.000000 17 H 1.096218 0.000000 18 H 1.096041 1.773233 0.000000 19 H 1.098067 1.770691 1.772588 0.000000 20 C 2.520093 2.748321 3.483368 2.802469 0.000000 21 H 2.766721 2.540655 3.765484 3.156411 1.096462 22 H 2.773856 3.091435 3.794835 2.606653 1.097891 23 H 3.485478 3.762838 4.343113 3.807761 1.091988 24 H 2.140412 2.494496 2.481579 3.067323 2.152008 25 H 2.661730 3.691016 2.455097 2.981893 3.488400 26 H 2.779712 3.775603 3.164690 2.595464 2.739532 27 H 4.269687 4.714875 4.588918 4.981360 3.117645 28 H 6.624804 7.129021 6.895259 7.230843 5.212565 29 C 9.322295 10.102699 9.561219 9.556603 7.938331 30 O 10.536049 11.269066 10.777512 10.822803 9.064824 31 H 11.210989 11.979418 11.458313 11.427488 9.745013 32 O 9.380619 10.233690 9.614230 9.485343 8.098814 33 H 8.532344 9.151866 8.825648 8.955521 6.971724 21 22 23 24 25 21 H 0.000000 22 H 1.772706 0.000000 23 H 1.769527 1.766368 0.000000 24 H 2.489810 3.070551 2.524079 0.000000 25 H 4.326856 3.773864 3.837646 2.539573 0.000000 26 H 3.755720 2.563130 3.075983 3.048138 1.751112 27 H 3.673964 4.008630 2.557328 2.285110 3.425401 28 H 5.807766 5.929583 4.347174 4.703915 5.247996 29 C 8.820203 8.185469 7.079847 7.925267 7.296189 30 O 9.882841 9.366374 8.147379 9.015370 8.554308 31 H 10.597636 9.963921 8.842761 9.790791 9.181534 32 O 9.056524 8.197779 7.319816 8.218708 7.274602 33 H 7.689037 7.446797 6.020672 6.820482 6.836258 26 27 28 29 30 26 H 0.000000 27 H 3.748349 0.000000 28 H 5.459338 2.425959 0.000000 29 C 7.094240 5.948276 4.088839 0.000000 30 O 8.406156 6.913575 4.777187 1.369771 0.000000 31 H 8.947434 7.749076 5.694746 1.897212 0.978382 32 O 6.931582 6.448907 4.918129 1.208307 2.236486 33 H 6.778853 4.609164 2.359018 2.082987 2.471988 31 32 33 31 H 0.000000 32 O 2.260986 0.000000 33 H 3.398970 3.176574 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732473 0.630273 0.070032 2 6 0 3.257640 1.270813 -1.242952 3 1 0 4.274824 1.652275 -1.112053 4 1 0 3.258211 0.539205 -2.058170 5 1 0 2.607746 2.097589 -1.535275 6 6 0 1.258216 0.205769 -0.076087 7 6 0 0.306656 1.220922 0.101365 8 6 0 -1.061942 0.988931 -0.033085 9 6 0 -1.553868 -0.283509 -0.352785 10 6 0 -0.604063 -1.298937 -0.515638 11 6 0 0.766860 -1.071119 -0.391119 12 1 0 1.452700 -1.892489 -0.526544 13 1 0 -0.945974 -2.305321 -0.749287 14 6 0 -3.033222 -0.626147 -0.541915 15 6 0 -4.111397 0.308371 0.051477 16 6 0 -5.510883 -0.109673 -0.427263 17 1 0 -6.281783 0.555627 -0.021328 18 1 0 -5.580274 -0.080070 -1.520704 19 1 0 -5.750079 -1.131341 -0.103643 20 6 0 -4.064892 0.335622 1.588101 21 1 0 -4.808640 1.032097 1.993059 22 1 0 -4.280602 -0.660134 1.997129 23 1 0 -3.083778 0.638433 1.959797 24 1 0 -3.928033 1.326923 -0.317084 25 1 0 -3.215383 -0.731536 -1.622575 26 1 0 -3.202396 -1.626862 -0.117711 27 1 0 -1.740995 1.816006 0.129447 28 1 0 0.638801 2.221949 0.368319 29 6 0 3.761160 -0.415231 0.489813 30 8 0 4.957504 0.210511 0.721068 31 1 0 5.618051 -0.495592 0.870488 32 8 0 3.707781 -1.620701 0.426578 33 1 0 2.788900 1.388253 0.865299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8089964 0.2174090 0.2107034 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 950.5680615853 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.05D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 0.018556 -0.001415 0.001005 Ang= 2.14 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) = -656.693342964 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 -0.003362178 -0.001579962 -0.007745754 2 6 0.000754464 -0.000340472 0.001627301 3 1 -0.001467750 -0.000076988 -0.000268845 4 1 -0.000139264 -0.000118859 -0.000822176 5 1 -0.001557917 -0.000783200 0.000651330 6 6 0.004134557 -0.005130636 -0.000689582 7 6 0.000415302 -0.000548410 -0.000981706 8 6 -0.001223227 0.001624575 -0.000242612 9 6 -0.001162347 -0.003214247 -0.002287885 10 6 0.000570287 0.001874366 -0.000130198 11 6 0.003745327 -0.001030845 0.003660902 12 1 0.003119677 0.002819748 -0.001570390 13 1 0.000345874 0.000404296 -0.000105864 14 6 0.000916477 0.000022853 -0.000390513 15 6 0.003435922 -0.001078941 -0.000327489 16 6 0.001067658 0.001721811 0.001025602 17 1 0.000264475 0.000042320 0.000146423 18 1 -0.000809856 0.000256026 -0.000020678 19 1 0.000233608 -0.000014840 0.000188421 20 6 -0.000455843 0.000734904 0.000489587 21 1 -0.000211268 0.000157613 -0.000127789 22 1 -0.000230478 -0.000121949 -0.000055527 23 1 0.001930520 -0.000303435 0.000224285 24 1 -0.000037353 -0.000511543 0.000910127 25 1 -0.000474168 -0.000744574 0.000073782 26 1 -0.000003979 0.001649184 0.000575627 27 1 -0.002373216 -0.001878835 0.000978239 28 1 0.000314438 -0.000176393 0.000568279 29 6 0.003721919 0.017234646 0.018522117 30 8 0.001667048 -0.006475047 -0.006926022 31 1 -0.003607108 -0.001478654 0.000000597 32 8 -0.006235366 -0.003491193 -0.010248414 33 1 -0.003286236 0.000556684 0.003298827 ------------------------------------------------------------------- Cartesian Forces: Max 0.018522117 RMS 0.003457289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013388278 RMS 0.002964968 Search for a local minimum. Step number 10 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 DE= 2.29D-03 DEPred=-2.88D-03 R=-7.95D-01 Trust test=-7.95D-01 RLast= 7.04D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68863. Iteration 1 RMS(Cart)= 0.09752879 RMS(Int)= 0.00305285 Iteration 2 RMS(Cart)= 0.00573434 RMS(Int)= 0.00030208 Iteration 3 RMS(Cart)= 0.00001509 RMS(Int)= 0.00030199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93366 0.00057 -0.00086 0.00000 -0.00086 2.93280 R2 2.91226 -0.01327 -0.02111 0.00000 -0.02111 2.89115 R3 2.88299 -0.00095 0.00173 0.00000 0.00173 2.88472 R4 2.07884 -0.00157 -0.00101 0.00000 -0.00101 2.07783 R5 2.06777 -0.00146 -0.00272 0.00000 -0.00272 2.06505 R6 2.06994 -0.00008 0.00046 0.00000 0.00046 2.07041 R7 2.06264 0.00176 0.00272 0.00000 0.00272 2.06536 R8 2.65067 -0.00064 -0.00053 0.00000 -0.00053 2.65014 R9 2.65311 -0.00417 -0.00165 0.00000 -0.00165 2.65146 R10 2.63545 -0.00048 0.00160 0.00000 0.00160 2.63705 R11 2.05593 0.00058 0.00129 0.00000 0.00129 2.05723 R12 2.64784 -0.00084 0.00005 0.00000 0.00005 2.64790 R13 2.04543 0.00300 0.00534 0.00000 0.00534 2.05077 R14 2.64544 0.00183 0.00338 0.00000 0.00339 2.64883 R15 2.89175 -0.00625 -0.01187 0.00000 -0.01187 2.87988 R16 2.63672 -0.00155 0.00089 0.00000 0.00090 2.63762 R17 2.05651 0.00020 0.00103 0.00000 0.00103 2.05753 R18 2.03825 0.00435 0.00469 0.00000 0.00469 2.04294 R19 2.92016 -0.00322 -0.00742 0.00000 -0.00742 2.91274 R20 2.08051 -0.00021 -0.00107 0.00000 -0.00107 2.07945 R21 2.07870 0.00002 0.00043 0.00000 0.00043 2.07913 R22 2.90460 -0.00073 0.00044 0.00000 0.00044 2.90504 R23 2.90558 -0.00024 -0.00238 0.00000 -0.00238 2.90320 R24 2.07604 0.00103 0.00159 0.00000 0.00159 2.07763 R25 2.07155 -0.00016 0.00025 0.00000 0.00025 2.07180 R26 2.07122 0.00048 0.00067 0.00000 0.00067 2.07189 R27 2.07505 -0.00021 -0.00028 0.00000 -0.00028 2.07477 R28 2.07201 -0.00005 0.00012 0.00000 0.00012 2.07213 R29 2.07471 0.00003 0.00032 0.00000 0.00032 2.07504 R30 2.06356 0.00196 0.00394 0.00000 0.00394 2.06750 R31 2.58849 -0.00314 -0.00704 0.00000 -0.00704 2.58145 R32 2.28337 0.00519 0.01191 0.00000 0.01191 2.29528 R33 1.84887 -0.00324 0.00130 0.00000 0.00130 1.85018 A1 1.93594 0.00177 0.00637 0.00000 0.00639 1.94232 A2 1.86228 0.00766 0.03476 0.00000 0.03472 1.89701 A3 1.88575 -0.00304 -0.01903 0.00000 -0.01905 1.86670 A4 2.07413 -0.01122 -0.01569 0.00000 -0.01551 2.05862 A5 1.88326 0.00159 -0.00739 0.00000 -0.00734 1.87592 A6 1.81181 0.00357 -0.00207 0.00000 -0.00210 1.80971 A7 1.93600 0.00072 0.00192 0.00000 0.00192 1.93792 A8 1.93269 -0.00128 -0.00475 0.00000 -0.00475 1.92794 A9 1.91519 -0.00039 0.00336 0.00000 0.00336 1.91855 A10 1.89800 0.00041 0.00171 0.00000 0.00171 1.89971 A11 1.89808 0.00011 -0.00030 0.00000 -0.00030 1.89778 A12 1.88274 0.00046 -0.00201 0.00000 -0.00201 1.88073 A13 2.02374 0.00785 0.01687 0.00000 0.01689 2.04063 A14 2.22257 -0.01339 -0.02613 0.00000 -0.02610 2.19646 A15 2.03665 0.00553 0.00941 0.00000 0.00942 2.04608 A16 2.13311 -0.00303 -0.00552 0.00000 -0.00553 2.12758 A17 2.08270 0.00133 0.00407 0.00000 0.00408 2.08678 A18 2.06725 0.00171 0.00148 0.00000 0.00149 2.06874 A19 2.11483 -0.00166 -0.00191 0.00000 -0.00189 2.11294 A20 2.06470 0.00173 0.00354 0.00000 0.00357 2.06828 A21 2.10356 -0.00006 -0.00163 0.00000 -0.00160 2.10196 A22 2.03426 0.00319 0.00567 0.00000 0.00570 2.03997 A23 2.17845 -0.00551 -0.00949 0.00000 -0.00945 2.16900 A24 2.07045 0.00232 0.00330 0.00000 0.00334 2.07379 A25 2.13864 -0.00215 -0.00358 0.00000 -0.00358 2.13506 A26 2.07441 0.00159 0.00310 0.00000 0.00310 2.07751 A27 2.07014 0.00056 0.00047 0.00000 0.00047 2.07060 A28 2.10876 -0.00187 -0.00402 0.00000 -0.00401 2.10475 A29 2.09235 0.00007 -0.00108 0.00000 -0.00107 2.09127 A30 2.08199 0.00179 0.00516 0.00000 0.00516 2.08715 A31 2.08477 -0.00756 -0.01389 0.00000 -0.01388 2.07089 A32 1.87832 0.00278 0.00153 0.00000 0.00157 1.87989 A33 1.88044 0.00192 0.01150 0.00000 0.01148 1.89192 A34 1.89586 0.00141 -0.00281 0.00000 -0.00278 1.89308 A35 1.87002 0.00324 0.01337 0.00000 0.01335 1.88337 A36 1.84004 -0.00123 -0.00973 0.00000 -0.00973 1.83030 A37 1.92964 -0.00180 -0.00973 0.00000 -0.00973 1.91991 A38 1.95345 -0.00019 0.00858 0.00000 0.00859 1.96204 A39 1.89169 0.00070 0.00139 0.00000 0.00143 1.89312 A40 1.92158 0.00191 -0.00020 0.00000 -0.00022 1.92136 A41 1.87511 -0.00008 -0.00642 0.00000 -0.00641 1.86870 A42 1.88999 -0.00053 0.00596 0.00000 0.00597 1.89596 A43 1.93895 -0.00047 0.00148 0.00000 0.00148 1.94043 A44 1.94017 0.00114 0.00545 0.00000 0.00545 1.94561 A45 1.93863 -0.00042 -0.00265 0.00000 -0.00265 1.93599 A46 1.88443 -0.00027 -0.00216 0.00000 -0.00215 1.88227 A47 1.87796 0.00031 -0.00076 0.00000 -0.00076 1.87719 A48 1.88111 -0.00030 -0.00164 0.00000 -0.00164 1.87947 A49 1.93890 -0.00019 -0.00222 0.00000 -0.00221 1.93668 A50 1.92870 -0.00002 -0.00246 0.00000 -0.00245 1.92625 A51 1.95224 0.00022 0.00871 0.00000 0.00871 1.96096 A52 1.88099 -0.00010 -0.00453 0.00000 -0.00452 1.87646 A53 1.88345 0.00010 0.00127 0.00000 0.00127 1.88472 A54 1.87677 -0.00001 -0.00120 0.00000 -0.00120 1.87557 A55 1.89896 0.00615 0.02034 0.00000 0.02258 1.92153 A56 2.26465 -0.00865 -0.01145 0.00000 -0.00921 2.25544 A57 2.09806 0.00450 0.00530 0.00000 0.00753 2.10559 A58 1.86059 -0.00394 -0.00875 0.00000 -0.00875 1.85184 D1 3.05394 0.00274 -0.01191 0.00000 -0.01185 3.04209 D2 -1.12017 0.00288 -0.01166 0.00000 -0.01160 -1.13177 D3 0.95633 0.00240 -0.01497 0.00000 -0.01491 0.94142 D4 -0.94581 -0.00465 0.00021 0.00000 0.00011 -0.94569 D5 1.16327 -0.00451 0.00046 0.00000 0.00036 1.16363 D6 -3.04342 -0.00499 -0.00285 0.00000 -0.00294 -3.04636 D7 0.99309 0.00163 0.00487 0.00000 0.00490 0.99799 D8 3.10216 0.00177 0.00512 0.00000 0.00515 3.10731 D9 -1.10452 0.00129 0.00180 0.00000 0.00184 -1.10268 D10 -1.42937 0.00156 0.14696 0.00000 0.14697 -1.28239 D11 1.68859 0.00132 0.16452 0.00000 0.16457 1.85316 D12 2.68656 -0.00153 0.10492 0.00000 0.10484 2.79140 D13 -0.47867 -0.00176 0.12248 0.00000 0.12244 -0.35623 D14 0.63300 -0.00015 0.12308 0.00000 0.12309 0.75609 D15 -2.53223 -0.00039 0.14064 0.00000 0.14069 -2.39154 D16 1.07195 0.00705 0.04390 0.00000 0.04396 1.11591 D17 -1.84380 -0.00437 -0.14347 0.00000 -0.14362 -1.98742 D18 -3.00839 0.00770 0.07209 0.00000 0.07222 -2.93617 D19 0.35904 -0.00372 -0.11529 0.00000 -0.11536 0.24368 D20 -0.91778 0.00580 0.05210 0.00000 0.05222 -0.86556 D21 2.44966 -0.00561 -0.13527 0.00000 -0.13536 2.31429 D22 3.11426 -0.00055 0.02026 0.00000 0.02014 3.13440 D23 -0.04452 -0.00012 0.02284 0.00000 0.02274 -0.02178 D24 -0.00630 -0.00007 0.00459 0.00000 0.00461 -0.00169 D25 3.11811 0.00036 0.00717 0.00000 0.00721 3.12532 D26 -3.11901 0.00028 -0.01533 0.00000 -0.01541 -3.13442 D27 0.03704 0.00045 -0.02418 0.00000 -0.02425 0.01280 D28 -0.00121 0.00007 0.00234 0.00000 0.00232 0.00111 D29 -3.12834 0.00024 -0.00651 0.00000 -0.00651 -3.13485 D30 0.00200 0.00015 0.00003 0.00000 0.00002 0.00201 D31 3.12908 0.00043 0.01995 0.00000 0.01995 -3.13416 D32 -3.12255 -0.00027 -0.00255 0.00000 -0.00258 -3.12514 D33 0.00453 0.00000 0.01738 0.00000 0.01735 0.02188 D34 0.00958 -0.00023 -0.01124 0.00000 -0.01122 -0.00164 D35 -3.12390 0.00023 0.01264 0.00000 0.01267 -3.11123 D36 -3.11717 -0.00053 -0.03156 0.00000 -0.03158 3.13443 D37 0.03252 -0.00006 -0.00769 0.00000 -0.00769 0.02483 D38 -0.01730 0.00024 0.01841 0.00000 0.01840 0.00110 D39 3.12529 0.00011 0.01387 0.00000 0.01384 3.13913 D40 3.11671 -0.00024 -0.00426 0.00000 -0.00420 3.11251 D41 -0.02388 -0.00037 -0.00879 0.00000 -0.00876 -0.03265 D42 -0.34599 -0.00005 0.04218 0.00000 0.04217 -0.30382 D43 1.82418 -0.00143 0.02923 0.00000 0.02921 1.85339 D44 -2.48254 -0.00058 0.02430 0.00000 0.02428 -2.45825 D45 2.80386 0.00042 0.06647 0.00000 0.06649 2.87035 D46 -1.30915 -0.00095 0.05352 0.00000 0.05353 -1.25562 D47 0.66732 -0.00010 0.04859 0.00000 0.04860 0.71592 D48 0.01346 -0.00019 -0.01433 0.00000 -0.01434 -0.00088 D49 3.14067 -0.00038 -0.00553 0.00000 -0.00558 3.13510 D50 -3.12912 -0.00006 -0.00981 0.00000 -0.00980 -3.13892 D51 -0.00191 -0.00024 -0.00101 0.00000 -0.00103 -0.00294 D52 2.99813 -0.00086 -0.06333 0.00000 -0.06334 2.93479 D53 -1.13597 0.00016 -0.06463 0.00000 -0.06463 -1.20060 D54 0.94719 -0.00015 -0.05095 0.00000 -0.05096 0.89623 D55 0.83644 -0.00007 -0.05234 0.00000 -0.05234 0.78410 D56 2.98553 0.00096 -0.05364 0.00000 -0.05363 2.93190 D57 -1.21450 0.00064 -0.03996 0.00000 -0.03996 -1.25446 D58 -1.14338 -0.00094 -0.04636 0.00000 -0.04636 -1.18974 D59 1.00570 0.00008 -0.04765 0.00000 -0.04765 0.95806 D60 3.08886 -0.00023 -0.03397 0.00000 -0.03398 3.05489 D61 -3.12912 -0.00007 0.01143 0.00000 0.01144 -3.11768 D62 -1.03019 0.00003 0.01339 0.00000 0.01340 -1.01679 D63 1.06433 0.00013 0.01318 0.00000 0.01318 1.07751 D64 0.98660 0.00009 0.00742 0.00000 0.00742 0.99402 D65 3.08553 0.00019 0.00938 0.00000 0.00938 3.09491 D66 -1.10313 0.00029 0.00916 0.00000 0.00916 -1.09397 D67 -1.06802 -0.00028 0.00411 0.00000 0.00410 -1.06392 D68 1.03091 -0.00018 0.00607 0.00000 0.00606 1.03697 D69 3.12543 -0.00007 0.00585 0.00000 0.00584 3.13128 D70 3.10273 0.00062 0.01601 0.00000 0.01601 3.11874 D71 -1.09351 0.00035 0.00734 0.00000 0.00734 -1.08617 D72 0.99687 0.00047 0.00993 0.00000 0.00992 1.00679 D73 -1.02682 -0.00046 0.00936 0.00000 0.00936 -1.01746 D74 1.06013 -0.00072 0.00069 0.00000 0.00068 1.06081 D75 -3.13268 -0.00060 0.00327 0.00000 0.00327 -3.12941 D76 1.01857 0.00021 0.00498 0.00000 0.00498 1.02356 D77 3.10552 -0.00006 -0.00369 0.00000 -0.00369 3.10183 D78 -1.08729 0.00006 -0.00111 0.00000 -0.00110 -1.08839 D79 -3.01358 -0.00444 -0.09650 0.00000 -0.09607 -3.10966 D80 -0.07254 0.00366 0.07046 0.00000 0.07003 -0.00251 Item Value Threshold Converged? Maximum Force 0.013388 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.439921 0.001800 NO RMS Displacement 0.098114 0.001200 NO Predicted change in Energy=-5.747030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002156 0.226734 0.120342 2 6 0 0.029416 0.622823 1.620669 3 1 0 1.042997 0.560775 2.024365 4 1 0 -0.342626 1.644689 1.753864 5 1 0 -0.618317 -0.045146 2.194059 6 6 0 -1.430277 0.175436 -0.414628 7 6 0 -2.220878 -0.909677 -0.009432 8 6 0 -3.544141 -1.054932 -0.427997 9 6 0 -4.140413 -0.115260 -1.279380 10 6 0 -3.347201 0.967775 -1.682630 11 6 0 -2.023377 1.119050 -1.266974 12 1 0 -1.449989 1.968867 -1.610145 13 1 0 -3.774726 1.717712 -2.346184 14 6 0 -5.588213 -0.181115 -1.750565 15 6 0 -6.346953 -1.516715 -1.623013 16 6 0 -7.847833 -1.294575 -1.870481 17 1 0 -8.410013 -2.229367 -1.760490 18 1 0 -8.267061 -0.565597 -1.166974 19 1 0 -8.026258 -0.918412 -2.886403 20 6 0 -5.807667 -2.590596 -2.580192 21 1 0 -6.348154 -3.536211 -2.453480 22 1 0 -5.937654 -2.272889 -3.623219 23 1 0 -4.742339 -2.787249 -2.427227 24 1 0 -6.240438 -1.880591 -0.591021 25 1 0 -6.152073 0.593162 -1.208876 26 1 0 -5.624538 0.129230 -2.805492 27 1 0 -4.107774 -1.912524 -0.075075 28 1 0 -1.794120 -1.672429 0.639581 29 6 0 1.016145 1.085682 -0.630869 30 8 0 2.279591 0.817195 -0.186234 31 1 0 2.874839 1.416216 -0.681647 32 8 0 0.825588 1.933938 -1.479056 33 1 0 0.417888 -0.788694 0.049201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551969 0.000000 3 H 2.195504 1.092780 0.000000 4 H 2.190403 1.095613 1.779886 0.000000 5 H 2.181560 1.092939 1.776486 1.767857 0.000000 6 C 1.529931 2.544266 3.494891 2.836203 2.741018 7 C 2.500030 3.173264 4.117213 3.627924 2.858494 8 C 3.810454 4.447718 5.446689 4.722093 4.056512 9 C 4.386007 5.132497 6.183810 5.169253 4.947207 10 C 3.875311 4.736276 5.760321 4.614669 4.847838 11 C 2.612213 3.577524 4.532906 3.496668 3.912581 12 H 2.852777 3.799820 4.626810 3.556389 4.384050 13 H 4.750958 5.604123 6.606865 5.347433 5.803825 14 C 5.909218 6.600704 7.666385 6.567402 6.346527 15 C 6.811026 7.467072 8.498864 7.579559 7.039376 16 C 8.240151 8.826981 9.882258 8.837606 8.387339 17 H 8.962954 9.528441 10.557909 9.614662 9.006654 18 H 8.406243 8.832601 9.906087 8.730025 8.370824 19 H 8.649121 9.358578 10.418974 9.334868 9.025036 20 C 6.998876 7.876854 8.835422 8.160168 7.496808 21 H 7.817336 8.635372 9.563760 8.978298 8.161996 22 H 7.452765 8.455142 9.415644 8.692800 8.191392 23 H 6.171259 7.126268 8.030944 7.515389 6.773697 24 H 6.626977 7.104204 8.114736 7.260183 6.537107 25 H 6.306792 6.798383 7.888215 6.605544 6.527623 26 H 6.342688 7.197342 8.244378 7.140234 7.077299 27 H 4.637471 5.140027 6.087307 5.493189 4.562059 28 H 2.665152 3.091278 3.867048 3.788368 2.539087 29 C 1.526527 2.501458 2.706753 2.801018 3.454049 30 O 2.372625 2.892398 2.545911 3.365227 3.848026 31 H 3.210976 3.745205 3.377858 4.041782 4.754724 32 O 2.480053 3.458498 3.769192 3.449662 4.415134 33 H 1.099540 2.147743 2.472468 3.066857 2.495395 6 7 8 9 10 6 C 0.000000 7 C 1.402392 0.000000 8 C 2.445895 1.395464 0.000000 9 C 2.859570 2.434848 1.401206 0.000000 10 C 2.431096 2.755544 2.388354 1.401700 0.000000 11 C 1.403092 2.395026 2.782589 2.450615 1.395766 12 H 2.155469 3.382686 3.863457 3.419265 2.146357 13 H 3.406753 3.844220 3.379373 2.152111 1.088800 14 C 4.381813 3.860220 2.586692 1.523967 2.519266 15 C 5.338283 4.471760 3.081730 2.636470 3.895479 16 C 6.742808 5.939215 4.545323 3.935117 5.040755 17 H 7.504075 6.566063 5.179918 4.788570 5.988310 18 H 6.917859 6.165601 4.805363 4.152669 5.179012 19 H 7.128333 6.479157 5.113880 4.281047 5.186555 20 C 5.612677 4.722219 3.480482 3.255631 4.418316 21 H 6.489896 5.468680 4.256973 4.237397 5.466793 22 H 6.050272 5.360245 4.173939 3.657734 4.580201 23 H 4.878300 3.965952 2.904053 2.969746 4.074438 24 H 5.234119 4.175857 2.824590 2.828486 4.204238 25 H 4.806317 4.376242 3.182342 2.133919 2.869162 26 H 4.828063 4.525724 3.373837 2.142759 2.673994 27 H 3.412311 2.137847 1.085220 2.163695 3.385090 28 H 2.158319 1.088637 2.140934 3.407680 3.843878 29 C 2.619216 3.853045 5.041785 5.334129 4.489866 30 O 3.771889 4.823647 6.122023 6.578822 5.824317 31 H 4.488303 5.641629 6.882892 7.205308 6.317978 32 O 3.051929 4.418925 5.397462 5.375896 4.288016 33 H 2.135509 2.642188 3.999534 4.795493 4.501146 11 12 13 14 15 11 C 0.000000 12 H 1.081078 0.000000 13 H 2.142502 2.451374 0.000000 14 C 3.825225 4.665516 2.692404 0.000000 15 C 5.076153 6.010798 4.195336 1.541358 0.000000 16 C 6.333569 7.186810 5.088258 2.521915 1.537280 17 H 7.228041 8.129558 6.116237 3.486831 2.187005 18 H 6.467738 7.286452 5.175434 2.768507 2.190756 19 H 6.542811 7.294691 5.031551 2.788870 2.184991 20 C 5.459566 6.381148 4.769604 2.557741 1.536308 21 H 6.463973 7.416813 5.851303 3.511164 2.183584 22 H 5.690229 6.494928 4.715291 2.829216 2.177189 23 H 4.898787 5.841903 4.608418 2.822288 2.199045 24 H 5.219038 6.229393 4.701926 2.158277 1.099436 25 H 4.162459 4.915605 2.865286 1.100395 2.158951 26 H 4.039200 4.715928 2.481137 1.100229 2.151575 27 H 3.867270 4.948279 4.295052 2.827852 2.750763 28 H 3.388195 4.294034 4.932610 4.725670 5.086439 29 C 3.105550 2.796573 5.127789 6.817334 7.872232 30 O 4.446870 4.154954 6.490845 8.083694 9.051449 31 H 4.942007 4.457765 6.861362 8.678554 9.722638 32 O 2.970796 2.279618 4.686316 6.758995 7.960721 33 H 3.366241 3.721094 5.440400 6.299331 7.006382 16 17 18 19 20 16 C 0.000000 17 H 1.096349 0.000000 18 H 1.096395 1.772238 0.000000 19 H 1.097921 1.770184 1.771694 0.000000 20 C 2.519056 2.752200 3.485172 2.795015 0.000000 21 H 2.759322 2.537585 3.763223 3.139479 1.096526 22 H 2.770917 3.095839 3.791323 2.596108 1.098062 23 H 3.490292 3.769297 4.352889 3.806247 1.094072 24 H 2.136388 2.489250 2.483573 3.063286 2.155968 25 H 2.622379 3.656397 2.411981 2.934539 3.483596 26 H 2.800805 3.796562 3.185978 2.621519 2.735279 27 H 4.194447 4.631444 4.506232 4.924057 3.102423 28 H 6.564345 7.059785 6.810851 7.200045 5.226713 29 C 9.261338 10.055748 9.444155 9.532517 7.992452 30 O 10.481459 11.226196 10.682034 10.794155 9.096583 31 H 11.123732 11.908067 11.327183 11.364213 9.749098 32 O 9.263085 10.134528 9.435113 9.405940 8.104566 33 H 8.500779 9.125917 8.772526 8.940817 6.994147 21 22 23 24 25 21 H 0.000000 22 H 1.769967 0.000000 23 H 1.772082 1.767410 0.000000 24 H 2.494281 3.072427 2.537318 0.000000 25 H 4.317315 3.753569 3.859910 2.551276 0.000000 26 H 3.752731 2.556736 3.070376 3.053293 1.744337 27 H 3.648626 4.008447 2.588520 2.194418 3.426825 28 H 5.812051 5.975022 4.397742 4.618165 5.247995 29 C 8.883508 8.281877 7.168448 7.839538 7.208331 30 O 9.926255 9.427863 8.204973 8.946105 8.496409 31 H 10.617416 9.996118 8.873419 9.693576 9.079677 32 O 9.073842 8.248410 7.361417 8.078859 7.110446 33 H 7.719559 7.488820 6.062579 6.777568 6.830570 26 27 28 29 30 26 H 0.000000 27 H 3.731556 0.000000 28 H 5.457710 2.433388 0.000000 29 C 7.052834 5.962609 4.137488 0.000000 30 O 8.355182 6.947098 4.845134 1.366046 0.000000 31 H 8.854742 7.759209 5.751917 1.888537 0.979071 32 O 6.827923 6.411280 4.935320 1.214609 2.243352 33 H 6.745574 4.664768 2.454081 2.081752 2.469868 31 32 33 31 H 0.000000 32 O 2.259054 0.000000 33 H 3.381180 3.148733 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.728398 0.643042 0.085706 2 6 0 3.207057 1.463022 -1.141945 3 1 0 4.220199 1.842925 -0.989025 4 1 0 3.194127 0.843134 -2.045239 5 1 0 2.536209 2.309537 -1.308948 6 6 0 1.263380 0.227264 -0.061059 7 6 0 0.298651 1.231320 0.105891 8 6 0 -1.066762 0.969287 -0.013718 9 6 0 -1.532749 -0.319509 -0.305677 10 6 0 -0.565774 -1.320613 -0.471545 11 6 0 0.801291 -1.064796 -0.353843 12 1 0 1.508536 -1.871897 -0.484697 13 1 0 -0.889213 -2.335510 -0.697059 14 6 0 -3.002061 -0.679619 -0.489849 15 6 0 -4.073586 0.295768 0.035735 16 6 0 -5.456773 -0.101498 -0.504823 17 1 0 -6.231006 0.594883 -0.161900 18 1 0 -5.472536 -0.108181 -1.601084 19 1 0 -5.738554 -1.105422 -0.161069 20 6 0 -4.105324 0.359758 1.570381 21 1 0 -4.858877 1.076652 1.917643 22 1 0 -4.365516 -0.621689 1.988476 23 1 0 -3.140162 0.651970 1.994725 24 1 0 -3.851333 1.299827 -0.353147 25 1 0 -3.174939 -0.841231 -1.564496 26 1 0 -3.180134 -1.660601 -0.024588 27 1 0 -1.765069 1.789228 0.119571 28 1 0 0.614324 2.244402 0.349087 29 6 0 3.756056 -0.447733 0.376248 30 8 0 4.949218 0.114290 0.732026 31 1 0 5.568376 -0.630569 0.874889 32 8 0 3.640412 -1.653929 0.292639 33 1 0 2.797700 1.305509 0.960533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7833694 0.2206859 0.2119893 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.2603074792 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.06D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003963 -0.000475 0.000298 Ang= 0.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.014611 0.000941 -0.000702 Ang= -1.68 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) = -656.696217064 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 0.001068615 -0.001351531 -0.001335908 2 6 -0.000182069 0.001742107 0.000088419 3 1 0.000204296 0.000036252 0.000041406 4 1 0.000082298 -0.000062208 -0.000088590 5 1 -0.000388841 -0.000407432 -0.000166059 6 6 0.001186714 -0.001181886 -0.002857914 7 6 -0.000050945 -0.000441560 -0.001143375 8 6 -0.000552681 0.001283703 0.000659269 9 6 0.000625044 -0.000440485 -0.000750985 10 6 0.000973996 -0.000203448 -0.000354335 11 6 -0.000127027 0.000111827 0.002848316 12 1 0.001148810 0.000574138 -0.000655428 13 1 0.000184397 -0.000130550 -0.000016442 14 6 0.000232787 0.000327318 -0.000233353 15 6 -0.000429628 -0.000280171 0.000250681 16 6 0.000134803 0.000504110 0.000054649 17 1 0.000227184 -0.000031157 -0.000034260 18 1 -0.000121878 0.000053317 0.000082693 19 1 -0.000032500 0.000090675 0.000018599 20 6 0.000322842 0.000250835 -0.000161563 21 1 0.000164660 -0.000033471 0.000121065 22 1 -0.000022568 -0.000010852 0.000000154 23 1 0.000677565 0.000240097 0.000571980 24 1 0.000351475 -0.000313568 0.000091757 25 1 -0.000291466 -0.000453265 0.000837000 26 1 0.000373062 0.000484109 0.000179138 27 1 -0.000529120 -0.000683394 -0.000327992 28 1 0.000296060 0.000159977 0.000179310 29 6 0.001714048 0.006790187 -0.001777664 30 8 -0.001531149 -0.000497338 -0.002049988 31 1 -0.003139120 -0.001683343 0.001129190 32 8 -0.001533158 -0.004431595 0.003087008 33 1 -0.001036505 -0.000011399 0.001713224 ------------------------------------------------------------------- Cartesian Forces: Max 0.006790187 RMS 0.001225742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005010641 RMS 0.001185175 Search for a local minimum. Step number 11 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 11 ITU= 0 -1 0 -1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00237 0.00237 0.00237 0.00241 Eigenvalues --- 0.00274 0.00369 0.00588 0.01096 0.01220 Eigenvalues --- 0.01725 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01768 0.01863 0.03201 0.03404 0.03552 Eigenvalues --- 0.04484 0.04674 0.04925 0.05054 0.05283 Eigenvalues --- 0.05367 0.05436 0.05447 0.05504 0.05604 Eigenvalues --- 0.05873 0.06142 0.10233 0.13618 0.15545 Eigenvalues --- 0.15771 0.15984 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16010 Eigenvalues --- 0.16056 0.16100 0.16589 0.16686 0.17116 Eigenvalues --- 0.19960 0.20406 0.22010 0.22936 0.23698 Eigenvalues --- 0.24097 0.24626 0.25011 0.26879 0.28040 Eigenvalues --- 0.28280 0.28495 0.28509 0.28542 0.29393 Eigenvalues --- 0.31396 0.33472 0.34165 0.34698 0.34778 Eigenvalues --- 0.34807 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34816 0.34838 0.35068 0.35373 0.38171 Eigenvalues --- 0.38964 0.40342 0.41291 0.41740 0.41856 Eigenvalues --- 0.42759 0.56639 0.73158 RFO step: Lambda=-2.23969330D-03 EMin= 1.97567027D-03 Quartic linear search produced a step of -0.01036. Iteration 1 RMS(Cart)= 0.16035599 RMS(Int)= 0.00661757 Iteration 2 RMS(Cart)= 0.01206953 RMS(Int)= 0.00009884 Iteration 3 RMS(Cart)= 0.00005837 RMS(Int)= 0.00009588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93280 0.00021 0.00000 -0.00165 -0.00166 2.93114 R2 2.89115 -0.00421 -0.00010 -0.00788 -0.00798 2.88317 R3 2.88472 -0.00308 0.00001 -0.00995 -0.00994 2.87478 R4 2.07783 -0.00049 0.00000 -0.00003 -0.00004 2.07779 R5 2.06505 0.00020 -0.00001 0.00211 0.00210 2.06715 R6 2.07041 -0.00010 0.00000 -0.00008 -0.00008 2.07033 R7 2.06536 0.00039 0.00001 0.00130 0.00131 2.06667 R8 2.65014 -0.00100 0.00000 -0.00395 -0.00388 2.64626 R9 2.65146 -0.00210 -0.00001 -0.00258 -0.00254 2.64892 R10 2.63705 -0.00109 0.00001 -0.00397 -0.00394 2.63311 R11 2.05723 0.00011 0.00001 0.00057 0.00058 2.05780 R12 2.64790 -0.00099 0.00000 -0.00350 -0.00355 2.64434 R13 2.05077 0.00071 0.00002 0.00042 0.00044 2.05121 R14 2.64883 -0.00021 0.00002 -0.00249 -0.00255 2.64628 R15 2.87988 -0.00209 -0.00006 -0.00558 -0.00563 2.87425 R16 2.63762 -0.00145 0.00000 -0.00424 -0.00425 2.63336 R17 2.05753 -0.00015 0.00000 -0.00078 -0.00078 2.05676 R18 2.04294 0.00127 0.00002 -0.00061 -0.00059 2.04235 R19 2.91274 -0.00095 -0.00003 -0.00203 -0.00206 2.91068 R20 2.07945 0.00024 -0.00001 0.00208 0.00207 2.08152 R21 2.07913 -0.00005 0.00000 0.00026 0.00026 2.07939 R22 2.90504 -0.00013 0.00000 -0.00107 -0.00107 2.90397 R23 2.90320 -0.00024 -0.00001 -0.00286 -0.00287 2.90033 R24 2.07763 0.00022 0.00001 0.00026 0.00027 2.07790 R25 2.07180 -0.00009 0.00000 -0.00005 -0.00005 2.07175 R26 2.07189 0.00013 0.00000 0.00023 0.00023 2.07212 R27 2.07477 0.00002 0.00000 0.00076 0.00076 2.07553 R28 2.07213 -0.00004 0.00000 0.00005 0.00005 2.07219 R29 2.07504 0.00000 0.00000 0.00031 0.00031 2.07535 R30 2.06750 0.00070 0.00002 0.00177 0.00179 2.06929 R31 2.58145 -0.00419 -0.00003 -0.01943 -0.01946 2.56199 R32 2.29528 -0.00501 0.00006 -0.01364 -0.01358 2.28169 R33 1.85018 -0.00351 0.00001 -0.01158 -0.01157 1.83860 A1 1.94232 0.00147 0.00003 -0.00957 -0.00970 1.93263 A2 1.89701 0.00142 0.00016 -0.00955 -0.00955 1.88746 A3 1.86670 -0.00083 -0.00009 0.00305 0.00303 1.86973 A4 2.05862 -0.00406 -0.00008 -0.00718 -0.00746 2.05117 A5 1.87592 0.00059 -0.00004 0.00921 0.00921 1.88513 A6 1.80971 0.00158 -0.00001 0.01761 0.01763 1.82734 A7 1.93792 0.00010 0.00001 0.00071 0.00071 1.93862 A8 1.92794 -0.00001 -0.00002 0.00482 0.00480 1.93274 A9 1.91855 -0.00061 0.00002 -0.01062 -0.01060 1.90794 A10 1.89971 0.00000 0.00001 0.00072 0.00071 1.90042 A11 1.89778 0.00028 0.00000 0.00275 0.00274 1.90052 A12 1.88073 0.00026 -0.00001 0.00173 0.00173 1.88246 A13 2.04063 0.00185 0.00008 -0.00659 -0.00713 2.03350 A14 2.19646 -0.00384 -0.00012 0.00309 0.00233 2.19879 A15 2.04608 0.00199 0.00004 0.00319 0.00293 2.04901 A16 2.12758 -0.00112 -0.00003 -0.00159 -0.00147 2.12612 A17 2.08678 0.00021 0.00002 -0.00379 -0.00388 2.08290 A18 2.06874 0.00091 0.00001 0.00554 0.00544 2.07417 A19 2.11294 -0.00062 -0.00001 -0.00131 -0.00134 2.11160 A20 2.06828 0.00070 0.00002 0.00299 0.00292 2.07120 A21 2.10196 -0.00008 -0.00001 -0.00158 -0.00166 2.10030 A22 2.03997 0.00125 0.00003 0.00304 0.00299 2.04296 A23 2.16900 -0.00271 -0.00004 -0.01096 -0.01099 2.15800 A24 2.07379 0.00146 0.00002 0.00822 0.00825 2.08204 A25 2.13506 -0.00085 -0.00002 -0.00183 -0.00187 2.13319 A26 2.07751 0.00052 0.00001 0.00034 0.00036 2.07787 A27 2.07060 0.00033 0.00000 0.00151 0.00151 2.07212 A28 2.10475 -0.00065 -0.00002 -0.00149 -0.00145 2.10329 A29 2.09127 -0.00007 -0.00001 -0.00019 -0.00032 2.09095 A30 2.08715 0.00072 0.00002 0.00158 0.00148 2.08863 A31 2.07089 -0.00355 -0.00007 -0.01704 -0.01717 2.05372 A32 1.87989 0.00150 0.00001 0.01380 0.01387 1.89376 A33 1.89192 0.00052 0.00005 -0.00890 -0.00895 1.88296 A34 1.89308 0.00064 -0.00001 0.00453 0.00457 1.89765 A35 1.88337 0.00144 0.00006 0.00253 0.00241 1.88578 A36 1.83030 -0.00023 -0.00005 0.00802 0.00798 1.83828 A37 1.91991 0.00004 -0.00005 0.00972 0.00976 1.92967 A38 1.96204 -0.00141 0.00004 -0.01841 -0.01851 1.94353 A39 1.89312 0.00047 0.00001 -0.00057 -0.00083 1.89229 A40 1.92136 0.00143 0.00000 0.01470 0.01479 1.93615 A41 1.86870 -0.00019 -0.00003 0.00783 0.00784 1.87654 A42 1.89596 -0.00031 0.00003 -0.01258 -0.01271 1.88325 A43 1.94043 -0.00032 0.00001 -0.00209 -0.00208 1.93835 A44 1.94561 0.00015 0.00003 -0.00132 -0.00130 1.94432 A45 1.93599 0.00008 -0.00001 0.00329 0.00328 1.93927 A46 1.88227 0.00008 -0.00001 0.00074 0.00073 1.88301 A47 1.87719 0.00009 0.00000 -0.00039 -0.00039 1.87681 A48 1.87947 -0.00008 -0.00001 -0.00022 -0.00022 1.87924 A49 1.93668 0.00019 -0.00001 0.00415 0.00411 1.94080 A50 1.92625 0.00019 -0.00001 0.00502 0.00500 1.93124 A51 1.96096 -0.00093 0.00004 -0.01441 -0.01437 1.94659 A52 1.87646 0.00001 -0.00002 0.00379 0.00373 1.88019 A53 1.88472 0.00024 0.00001 -0.00057 -0.00058 1.88415 A54 1.87557 0.00034 -0.00001 0.00260 0.00260 1.87818 A55 1.92153 -0.00103 0.00007 -0.01235 -0.01243 1.90911 A56 2.25544 -0.00224 -0.00008 0.00542 0.00520 2.26064 A57 2.10559 0.00331 0.00000 0.00798 0.00784 2.11343 A58 1.85184 -0.00237 -0.00004 -0.01193 -0.01197 1.83987 D1 3.04209 0.00133 -0.00006 0.00116 0.00107 3.04316 D2 -1.13177 0.00140 -0.00006 0.00577 0.00568 -1.12608 D3 0.94142 0.00133 -0.00007 0.00425 0.00413 0.94556 D4 -0.94569 -0.00176 0.00000 -0.02388 -0.02384 -0.96954 D5 1.16363 -0.00169 0.00000 -0.01928 -0.01923 1.14440 D6 -3.04636 -0.00177 -0.00001 -0.02080 -0.02078 -3.06714 D7 0.99799 0.00032 0.00002 -0.00653 -0.00651 0.99148 D8 3.10731 0.00038 0.00002 -0.00193 -0.00190 3.10542 D9 -1.10268 0.00031 0.00001 -0.00345 -0.00345 -1.10613 D10 -1.28239 -0.00052 0.00069 -0.10685 -0.10618 -1.38857 D11 1.85316 -0.00096 0.00077 -0.16893 -0.16807 1.68509 D12 2.79140 -0.00038 0.00049 -0.07776 -0.07735 2.71405 D13 -0.35623 -0.00083 0.00057 -0.13984 -0.13924 -0.49547 D14 0.75609 -0.00036 0.00058 -0.10295 -0.10243 0.65365 D15 -2.39154 -0.00081 0.00066 -0.16503 -0.16432 -2.55587 D16 1.11591 0.00133 0.00021 0.12748 0.12764 1.24356 D17 -1.98742 -0.00013 -0.00067 0.09466 0.09395 -1.89346 D18 -2.93617 0.00132 0.00034 0.09903 0.09939 -2.83678 D19 0.24368 -0.00014 -0.00054 0.06622 0.06570 0.30938 D20 -0.86556 0.00094 0.00024 0.11960 0.11986 -0.74570 D21 2.31429 -0.00053 -0.00063 0.08679 0.08617 2.40046 D22 3.13440 -0.00050 0.00010 -0.04853 -0.04832 3.08608 D23 -0.02178 -0.00030 0.00011 -0.03529 -0.03512 -0.05689 D24 -0.00169 -0.00008 0.00002 0.00806 0.00808 0.00639 D25 3.12532 0.00012 0.00003 0.02130 0.02129 -3.13658 D26 -3.13442 0.00040 -0.00007 0.04186 0.04194 -3.09248 D27 0.01280 0.00064 -0.00011 0.06307 0.06309 0.07589 D28 0.00111 -0.00004 0.00001 -0.02042 -0.02047 -0.01935 D29 -3.13485 0.00019 -0.00003 0.00079 0.00067 -3.13417 D30 0.00201 0.00009 0.00000 0.00129 0.00133 0.00334 D31 -3.13416 -0.00013 0.00009 -0.01885 -0.01875 3.13028 D32 -3.12514 -0.00010 -0.00001 -0.01175 -0.01174 -3.13687 D33 0.02188 -0.00032 0.00008 -0.03189 -0.03182 -0.00994 D34 -0.00164 0.00001 -0.00005 0.00150 0.00143 -0.00021 D35 -3.11123 -0.00010 0.00006 -0.01007 -0.00998 -3.12121 D36 3.13443 0.00024 -0.00015 0.02204 0.02186 -3.12690 D37 0.02483 0.00013 -0.00004 0.01046 0.01045 0.03529 D38 0.00110 -0.00014 0.00009 -0.01426 -0.01421 -0.01312 D39 3.13913 -0.00012 0.00007 -0.00885 -0.00881 3.13032 D40 3.11251 -0.00011 -0.00002 -0.00371 -0.00369 3.10882 D41 -0.03265 -0.00009 -0.00004 0.00171 0.00172 -0.03093 D42 -0.30382 -0.00027 0.00020 -0.16106 -0.16079 -0.46461 D43 1.85339 -0.00074 0.00014 -0.15563 -0.15551 1.69789 D44 -2.45825 -0.00001 0.00011 -0.14380 -0.14377 -2.60203 D45 2.87035 -0.00038 0.00031 -0.17275 -0.17234 2.69801 D46 -1.25562 -0.00085 0.00025 -0.16731 -0.16706 -1.42268 D47 0.71592 -0.00012 0.00023 -0.15549 -0.15532 0.56059 D48 -0.00088 0.00016 -0.00007 0.02437 0.02434 0.02346 D49 3.13510 -0.00008 -0.00003 0.00321 0.00321 3.13831 D50 -3.13892 0.00014 -0.00005 0.01898 0.01895 -3.11997 D51 -0.00294 -0.00010 0.00000 -0.00218 -0.00217 -0.00512 D52 2.93479 0.00018 -0.00030 0.02565 0.02538 2.96017 D53 -1.20060 0.00107 -0.00030 0.03876 0.03843 -1.16217 D54 0.89623 0.00011 -0.00024 0.01114 0.01089 0.90712 D55 0.78410 0.00025 -0.00025 0.01572 0.01552 0.79962 D56 2.93190 0.00113 -0.00025 0.02883 0.02856 2.96046 D57 -1.25446 0.00018 -0.00019 0.00121 0.00103 -1.25343 D58 -1.18974 -0.00052 -0.00022 0.00288 0.00270 -1.18704 D59 0.95806 0.00036 -0.00022 0.01600 0.01575 0.97380 D60 3.05489 -0.00059 -0.00016 -0.01162 -0.01179 3.04309 D61 -3.11768 -0.00047 0.00005 -0.01707 -0.01698 -3.13466 D62 -1.01679 -0.00048 0.00006 -0.01844 -0.01834 -1.03514 D63 1.07751 -0.00043 0.00006 -0.01738 -0.01728 1.06023 D64 0.99402 0.00031 0.00003 -0.01059 -0.01057 0.98345 D65 3.09491 0.00029 0.00004 -0.01197 -0.01194 3.08296 D66 -1.09397 0.00034 0.00004 -0.01091 -0.01088 -1.10485 D67 -1.06392 0.00001 0.00002 -0.00804 -0.00805 -1.07196 D68 1.03697 -0.00001 0.00003 -0.00942 -0.00941 1.02756 D69 3.13128 0.00005 0.00003 -0.00836 -0.00835 3.12292 D70 3.11874 -0.00039 0.00008 -0.02942 -0.02925 3.08949 D71 -1.08617 -0.00013 0.00003 -0.01881 -0.01866 -1.10483 D72 1.00679 -0.00019 0.00005 -0.02163 -0.02149 0.98530 D73 -1.01746 -0.00029 0.00004 -0.01911 -0.01907 -1.03654 D74 1.06081 -0.00003 0.00000 -0.00850 -0.00848 1.05233 D75 -3.12941 -0.00009 0.00002 -0.01132 -0.01131 -3.14072 D76 1.02356 0.00011 0.00002 -0.00870 -0.00878 1.01478 D77 3.10183 0.00037 -0.00002 0.00192 0.00181 3.10365 D78 -1.08839 0.00031 -0.00001 -0.00091 -0.00101 -1.08940 D79 -3.10966 -0.00062 -0.00046 -0.00836 -0.00882 -3.11848 D80 -0.00251 0.00056 0.00033 0.02117 0.02151 0.01900 Item Value Threshold Converged? Maximum Force 0.005011 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.649991 0.001800 NO RMS Displacement 0.162781 0.001200 NO Predicted change in Energy=-1.505732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024874 0.203877 0.152285 2 6 0 -0.015041 0.812171 1.579089 3 1 0 0.985028 0.765217 2.019830 4 1 0 -0.344462 1.856823 1.557713 5 1 0 -0.708701 0.254737 2.214804 6 6 0 -1.445791 0.146006 -0.400376 7 6 0 -2.247646 -0.911544 0.046353 8 6 0 -3.581949 -1.034054 -0.335921 9 6 0 -4.175047 -0.098833 -1.191322 10 6 0 -3.369446 0.955410 -1.639161 11 6 0 -2.038940 1.091858 -1.247987 12 1 0 -1.453806 1.920266 -1.621370 13 1 0 -3.794697 1.695634 -2.314306 14 6 0 -5.631198 -0.159433 -1.626467 15 6 0 -6.313819 -1.539975 -1.649995 16 6 0 -7.828969 -1.389426 -1.857708 17 1 0 -8.324187 -2.367466 -1.868746 18 1 0 -8.284544 -0.790207 -1.060374 19 1 0 -8.050107 -0.895775 -2.813594 20 6 0 -5.700638 -2.448429 -2.724378 21 1 0 -6.152182 -3.447487 -2.703784 22 1 0 -5.863648 -2.028373 -3.725918 23 1 0 -4.620606 -2.563220 -2.585011 24 1 0 -6.159810 -2.020426 -0.673000 25 1 0 -6.217230 0.513901 -0.981122 26 1 0 -5.700413 0.272336 -2.636218 27 1 0 -4.153595 -1.880132 0.032297 28 1 0 -1.820320 -1.661800 0.709906 29 6 0 1.023655 0.928020 -0.678650 30 8 0 2.260387 0.563577 -0.259457 31 1 0 2.880504 1.072256 -0.810208 32 8 0 0.878517 1.718386 -1.579827 33 1 0 0.349161 -0.826590 0.237017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551092 0.000000 3 H 2.196071 1.093891 0.000000 4 H 2.193078 1.095569 1.781208 0.000000 5 H 2.173520 1.093632 1.779697 1.769496 0.000000 6 C 1.525709 2.531620 3.485642 2.823815 2.719245 7 C 2.489196 3.210139 4.142018 3.683771 2.903574 8 C 3.797841 4.449566 5.444650 4.735435 4.052497 9 C 4.372739 5.080428 6.138767 5.104426 4.872603 10 C 3.867847 4.650772 5.690855 4.492558 4.735352 11 C 2.608779 3.488086 4.464270 3.365765 3.802792 12 H 2.851962 3.679790 4.532151 3.367675 4.247988 13 H 4.745627 5.497711 6.518910 5.188703 5.666781 14 C 5.892947 6.539176 7.610842 6.492601 6.257626 15 C 6.770529 7.458832 8.488504 7.580294 7.040953 16 C 8.214778 8.815671 9.867336 8.844268 8.365814 17 H 8.920480 9.541465 10.563911 9.657186 9.030335 18 H 8.407193 8.827177 9.891004 8.769609 8.319381 19 H 8.626125 9.315311 10.380489 9.276965 8.972442 20 C 6.893781 7.840750 8.805292 8.096921 7.524764 21 H 7.683325 8.611166 9.539348 8.945706 8.217691 22 H 7.356268 8.391542 9.366009 8.571634 8.190131 23 H 6.022489 7.067122 7.981616 7.415143 6.803096 24 H 6.577694 7.131178 8.127722 7.336717 6.574981 25 H 6.302856 6.716456 7.806497 6.537471 6.373775 26 H 6.323937 7.098146 8.161914 6.984688 6.960597 27 H 4.626427 5.173847 6.111760 5.549885 4.603075 28 H 2.648644 3.183558 3.933991 3.908662 2.678344 29 C 1.521266 2.487910 2.703663 2.781320 3.438960 30 O 2.349752 2.935920 2.619609 3.429261 3.877220 31 H 3.181462 3.763053 3.419974 4.077132 4.764602 32 O 2.471854 3.405645 3.725239 3.370311 4.365862 33 H 1.099520 2.149265 2.473176 3.070188 2.489976 6 7 8 9 10 6 C 0.000000 7 C 1.400339 0.000000 8 C 2.441284 1.393380 0.000000 9 C 2.852084 2.430476 1.399327 0.000000 10 C 2.426967 2.754072 2.387794 1.400351 0.000000 11 C 1.401751 2.394263 2.780691 2.446204 1.393514 12 H 2.153808 3.380921 3.861267 3.415678 2.144980 13 H 3.403210 3.842325 3.377939 2.150784 1.088390 14 C 4.371982 3.848692 2.574858 1.520986 2.521619 15 C 5.301111 4.450426 3.073412 2.619469 3.859585 16 C 6.725052 5.916501 4.525407 3.932028 5.043150 17 H 7.469001 6.535417 5.159105 4.777129 5.970233 18 H 6.934020 6.138706 4.764315 4.169305 5.247892 19 H 7.108159 6.469011 5.111010 4.275859 5.168633 20 C 5.498710 4.686377 3.491995 3.193476 4.265944 21 H 6.353660 5.407372 4.247061 4.172539 5.316253 22 H 5.941769 5.343483 4.205580 3.605368 4.413452 23 H 4.710837 3.909355 2.911282 2.866025 3.852375 24 H 5.195164 4.129422 2.780634 2.810776 4.192279 25 H 4.820709 4.341106 3.123645 2.142460 2.955981 26 H 4.807989 4.529830 3.389087 2.133596 2.625666 27 H 3.409493 2.137991 1.085455 2.161187 3.383631 28 H 2.154336 1.088942 2.142698 3.406211 3.842876 29 C 2.605216 3.822438 5.017847 5.323887 4.496962 30 O 3.732289 4.753090 6.057323 6.536205 5.809659 31 H 4.443280 5.564807 6.813574 7.162228 6.305766 32 O 3.043993 4.397031 5.386927 5.384397 4.316345 33 H 2.138706 2.605182 3.978055 4.799816 4.530298 11 12 13 14 15 11 C 0.000000 12 H 1.080766 0.000000 13 H 2.141090 2.451610 0.000000 14 C 3.822735 4.666453 2.699469 0.000000 15 C 5.036145 5.966056 4.154089 1.540267 0.000000 16 C 6.328741 7.186976 5.099159 2.529140 1.536713 17 H 7.201153 8.102344 6.101113 3.490888 2.184988 18 H 6.525714 7.370235 5.283037 2.785423 2.189421 19 H 6.521959 7.270673 5.007315 2.793312 2.187156 20 C 5.302962 6.191746 4.579741 2.539633 1.534789 21 H 6.296329 7.215202 5.671078 3.499048 2.185222 22 H 5.523077 6.282323 4.487921 2.820402 2.179597 23 H 4.670357 5.573050 4.346636 2.778182 2.188208 24 H 5.196008 6.210873 4.700718 2.156809 1.099578 25 H 4.226507 5.007793 3.007081 1.101491 2.162205 26 H 4.000649 4.666826 2.400241 1.100368 2.152527 27 H 3.865698 4.946363 4.292023 2.809914 2.759054 28 H 3.385819 4.289566 4.931166 4.715776 5.076959 29 C 3.119371 2.830386 5.145981 6.809404 7.802118 30 O 4.443026 4.182182 6.493690 8.041678 8.937312 31 H 4.938923 4.490362 6.870897 8.639006 9.595029 32 O 3.002367 2.341412 4.730635 6.775306 7.896299 33 H 3.404218 3.774852 5.481097 6.299394 6.961683 16 17 18 19 20 16 C 0.000000 17 H 1.096324 0.000000 18 H 1.096519 1.772790 0.000000 19 H 1.098322 1.770235 1.771972 0.000000 20 C 2.530295 2.760737 3.492160 2.817570 0.000000 21 H 2.786229 2.565412 3.782710 3.182046 1.096555 22 H 2.785848 3.101343 3.807745 2.625971 1.098227 23 H 3.492901 3.777283 4.346554 3.820223 1.095021 24 H 2.141911 2.496952 2.485556 3.069235 2.145269 25 H 2.643626 3.678236 2.445561 2.950352 3.475803 26 H 2.810387 3.800231 3.207805 2.630020 2.722193 27 H 4.161884 4.609262 4.409830 4.924516 3.211785 28 H 6.539931 7.031906 6.758680 7.198062 5.241180 29 C 9.226575 9.982921 9.473151 9.498283 7.797534 30 O 10.400179 11.100182 10.661603 10.721923 8.861487 31 H 11.038566 11.768487 11.322087 11.285609 9.470759 32 O 9.249650 10.073104 9.514439 9.384900 7.871317 33 H 8.460878 9.057345 8.730716 8.936370 6.928224 21 22 23 24 25 21 H 0.000000 22 H 1.772539 0.000000 23 H 1.772501 1.769995 0.000000 24 H 2.482064 3.067260 2.513874 0.000000 25 H 4.320230 3.757936 3.819731 2.553635 0.000000 26 H 3.747765 2.550952 3.034631 3.053199 1.750655 27 H 3.733241 4.131638 2.744997 2.131203 3.319187 28 H 5.797154 6.013270 4.417085 4.568613 5.189034 29 C 8.645164 8.090800 6.905118 7.765021 7.259022 30 O 9.635076 9.205135 7.907789 8.817472 8.508423 31 H 10.276338 9.724991 8.522515 9.555668 9.116454 32 O 8.796604 8.006291 7.041513 8.021166 7.222109 33 H 7.601635 7.466466 5.973132 6.679826 6.811627 26 27 28 29 30 26 H 0.000000 27 H 3.761214 0.000000 28 H 5.476546 2.439467 0.000000 29 C 7.033853 5.932545 4.089432 0.000000 30 O 8.313132 6.869935 4.748067 1.355746 0.000000 31 H 8.809445 7.674957 5.646553 1.867083 0.972947 32 O 6.818310 6.392998 4.894104 1.207420 2.233053 33 H 6.786785 4.628895 2.372308 2.090944 2.414920 31 32 33 31 H 0.000000 32 O 2.240034 0.000000 33 H 3.333166 3.171441 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719198 0.634041 0.116973 2 6 0 3.214978 1.451635 -1.104350 3 1 0 4.232264 1.820457 -0.944054 4 1 0 3.198610 0.839982 -2.013132 5 1 0 2.549702 2.305112 -1.262513 6 6 0 1.254743 0.241787 -0.054185 7 6 0 0.305216 1.230081 0.233256 8 6 0 -1.059160 1.012752 0.052271 9 6 0 -1.536384 -0.213433 -0.424007 10 6 0 -0.584540 -1.200806 -0.706977 11 6 0 0.782199 -0.984135 -0.542780 12 1 0 1.480705 -1.776670 -0.770887 13 1 0 -0.920600 -2.170601 -1.069127 14 6 0 -3.008610 -0.507312 -0.668107 15 6 0 -4.041912 0.279618 0.159812 16 6 0 -5.459308 0.051578 -0.388343 17 1 0 -6.200951 0.613901 0.191041 18 1 0 -5.539199 0.368111 -1.435137 19 1 0 -5.736522 -1.010035 -0.338933 20 6 0 -3.963517 -0.088829 1.647656 21 1 0 -4.663377 0.510633 2.242025 22 1 0 -4.217371 -1.146591 1.798648 23 1 0 -2.957198 0.070905 2.048751 24 1 0 -3.818970 1.352175 0.065003 25 1 0 -3.222767 -0.355277 -1.737829 26 1 0 -3.173406 -1.580282 -0.488141 27 1 0 -1.751218 1.810964 0.301520 28 1 0 0.637817 2.196118 0.610010 29 6 0 3.719916 -0.481619 0.377967 30 8 0 4.863453 0.047589 0.878277 31 1 0 5.464994 -0.706976 1.002400 32 8 0 3.609720 -1.670414 0.197728 33 1 0 2.795184 1.288541 0.997200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7537859 0.2231663 0.2167814 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 955.6374168207 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.05D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997633 -0.068739 -0.001534 0.001135 Ang= -7.89 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) = -656.697635861 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0096 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 -0.001619505 0.001376763 -0.000679795 2 6 -0.000336114 0.000443205 0.001283925 3 1 -0.000073491 0.000046100 0.000060543 4 1 0.000028806 -0.000201096 -0.000355815 5 1 0.000166001 0.000201542 0.000542460 6 6 0.000415526 -0.000784290 0.000995721 7 6 -0.000206827 -0.001478207 -0.000340220 8 6 -0.000382405 -0.000541273 0.000597384 9 6 0.000098940 -0.000427467 -0.001684405 10 6 -0.000443732 0.000835288 -0.000441440 11 6 0.002748741 -0.000626055 0.001269328 12 1 0.001417970 0.001216979 -0.000723250 13 1 -0.000002970 0.000104430 0.000100600 14 6 -0.000589346 0.001604012 -0.000582586 15 6 0.000794115 -0.000984825 -0.000332842 16 6 0.000600515 0.000269783 0.000048322 17 1 0.000031010 0.000033378 0.000058737 18 1 -0.000126953 0.000047945 0.000007743 19 1 0.000329867 -0.000082627 0.000224720 20 6 0.000415521 -0.000753073 -0.000450821 21 1 -0.000117849 0.000096087 -0.000144126 22 1 -0.000147678 -0.000114591 0.000167428 23 1 0.000034438 -0.000089316 -0.000067662 24 1 -0.001058195 0.000242819 0.000203610 25 1 0.000241652 -0.000667768 0.000504470 26 1 -0.000842527 0.000575595 0.000776650 27 1 -0.000480498 -0.000118646 0.000491005 28 1 0.000051786 -0.000198414 -0.000348398 29 6 -0.001396081 -0.006728071 0.000906402 30 8 0.003231681 -0.001786338 0.002416411 31 1 0.002500738 0.001185389 -0.001104337 32 8 -0.004146680 0.005840189 -0.004244458 33 1 -0.001136456 0.001462553 0.000844696 ------------------------------------------------------------------- Cartesian Forces: Max 0.006728071 RMS 0.001388618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007486912 RMS 0.001332770 Search for a local minimum. Step number 12 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 11 12 DE= -1.42D-03 DEPred=-1.51D-03 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 2.1213D-01 1.7583D+00 Trust test= 9.42D-01 RLast= 5.86D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00237 0.00237 0.00238 0.00242 Eigenvalues --- 0.00275 0.00369 0.00694 0.01216 0.01278 Eigenvalues --- 0.01724 0.01764 0.01765 0.01765 0.01766 Eigenvalues --- 0.01792 0.01870 0.03350 0.03491 0.03549 Eigenvalues --- 0.04764 0.04816 0.04897 0.05101 0.05368 Eigenvalues --- 0.05377 0.05427 0.05436 0.05475 0.05649 Eigenvalues --- 0.05976 0.06098 0.10066 0.13553 0.15533 Eigenvalues --- 0.15776 0.15953 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16011 Eigenvalues --- 0.16050 0.16104 0.16700 0.16922 0.17251 Eigenvalues --- 0.19055 0.20071 0.22008 0.22795 0.23581 Eigenvalues --- 0.24080 0.24746 0.25212 0.26798 0.27472 Eigenvalues --- 0.28271 0.28474 0.28512 0.28558 0.28842 Eigenvalues --- 0.31845 0.32902 0.34660 0.34731 0.34775 Eigenvalues --- 0.34803 0.34807 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34821 0.34851 0.35117 0.36741 0.37633 Eigenvalues --- 0.38751 0.39708 0.41308 0.41763 0.42112 Eigenvalues --- 0.42740 0.48430 0.84222 RFO step: Lambda=-2.05360873D-03 EMin= 1.34641784D-03 Quartic linear search produced a step of 0.26977. Iteration 1 RMS(Cart)= 0.15788918 RMS(Int)= 0.00645956 Iteration 2 RMS(Cart)= 0.01191670 RMS(Int)= 0.00006443 Iteration 3 RMS(Cart)= 0.00005553 RMS(Int)= 0.00005868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93114 0.00161 -0.00045 0.00137 0.00092 2.93206 R2 2.88317 -0.00264 -0.00215 -0.01897 -0.02112 2.86205 R3 2.87478 0.00052 -0.00268 0.00082 -0.00186 2.87292 R4 2.07779 -0.00169 -0.00001 -0.00442 -0.00443 2.07336 R5 2.06715 -0.00005 0.00057 0.00015 0.00072 2.06787 R6 2.07033 -0.00019 -0.00002 -0.00036 -0.00038 2.06995 R7 2.06667 0.00011 0.00035 0.00300 0.00335 2.07002 R8 2.64626 0.00130 -0.00105 -0.00055 -0.00157 2.64469 R9 2.64892 -0.00135 -0.00068 -0.00302 -0.00369 2.64524 R10 2.63311 0.00081 -0.00106 0.00105 -0.00001 2.63310 R11 2.05780 -0.00006 0.00016 0.00128 0.00144 2.05924 R12 2.64434 0.00143 -0.00096 0.00242 0.00145 2.64579 R13 2.05121 0.00051 0.00012 0.00205 0.00217 2.05339 R14 2.64628 0.00115 -0.00069 0.00264 0.00193 2.64821 R15 2.87425 0.00029 -0.00152 -0.00263 -0.00415 2.87010 R16 2.63336 0.00090 -0.00115 0.00113 -0.00002 2.63334 R17 2.05676 0.00001 -0.00021 0.00000 -0.00021 2.05654 R18 2.04235 0.00195 -0.00016 0.00381 0.00365 2.04601 R19 2.91068 0.00087 -0.00056 0.00145 0.00089 2.91157 R20 2.08152 -0.00024 0.00056 0.00019 0.00075 2.08226 R21 2.07939 -0.00043 0.00007 -0.00087 -0.00080 2.07859 R22 2.90397 -0.00084 -0.00029 -0.00351 -0.00380 2.90017 R23 2.90033 0.00093 -0.00077 0.00170 0.00093 2.90126 R24 2.07790 -0.00007 0.00007 0.00033 0.00040 2.07830 R25 2.07175 -0.00005 -0.00001 0.00005 0.00004 2.07179 R26 2.07212 0.00008 0.00006 0.00050 0.00056 2.07268 R27 2.07553 -0.00030 0.00020 -0.00044 -0.00024 2.07529 R28 2.07219 -0.00004 0.00001 0.00009 0.00011 2.07230 R29 2.07535 -0.00018 0.00008 -0.00017 -0.00009 2.07526 R30 2.06929 0.00004 0.00048 0.00082 0.00131 2.07060 R31 2.56199 0.00580 -0.00525 0.00396 -0.00129 2.56070 R32 2.28169 0.00749 -0.00366 0.00742 0.00376 2.28545 R33 1.83860 0.00284 -0.00312 0.00299 -0.00013 1.83848 A1 1.93263 0.00189 -0.00262 -0.00047 -0.00310 1.92952 A2 1.88746 0.00190 -0.00258 0.01766 0.01496 1.90242 A3 1.86973 -0.00098 0.00082 -0.01010 -0.00939 1.86033 A4 2.05117 -0.00442 -0.00201 -0.02019 -0.02220 2.02897 A5 1.88513 0.00059 0.00248 0.00071 0.00326 1.88839 A6 1.82734 0.00113 0.00476 0.01304 0.01784 1.84518 A7 1.93862 0.00008 0.00019 0.00188 0.00207 1.94069 A8 1.93274 -0.00071 0.00129 -0.00229 -0.00100 1.93174 A9 1.90794 0.00095 -0.00286 -0.00230 -0.00517 1.90278 A10 1.90042 0.00016 0.00019 0.00104 0.00123 1.90165 A11 1.90052 -0.00041 0.00074 0.00094 0.00168 1.90220 A12 1.88246 -0.00008 0.00047 0.00076 0.00123 1.88369 A13 2.03350 0.00504 -0.00192 0.01363 0.01145 2.04496 A14 2.19879 -0.00652 0.00063 -0.02259 -0.02218 2.17661 A15 2.04901 0.00150 0.00079 0.00878 0.00946 2.05846 A16 2.12612 -0.00095 -0.00040 -0.00498 -0.00532 2.12079 A17 2.08290 0.00052 -0.00105 -0.00099 -0.00210 2.08080 A18 2.07417 0.00043 0.00147 0.00598 0.00738 2.08155 A19 2.11160 -0.00030 -0.00036 -0.00108 -0.00143 2.11016 A20 2.07120 0.00026 0.00079 0.00194 0.00269 2.07389 A21 2.10030 0.00005 -0.00045 -0.00069 -0.00118 2.09911 A22 2.04296 0.00038 0.00081 0.00294 0.00367 2.04663 A23 2.15800 -0.00089 -0.00297 -0.00773 -0.01078 2.14723 A24 2.08204 0.00051 0.00223 0.00433 0.00646 2.08851 A25 2.13319 -0.00034 -0.00050 -0.00152 -0.00202 2.13118 A26 2.07787 0.00022 0.00010 0.00042 0.00050 2.07837 A27 2.07212 0.00012 0.00041 0.00111 0.00151 2.07363 A28 2.10329 -0.00028 -0.00039 -0.00393 -0.00429 2.09900 A29 2.09095 -0.00022 -0.00009 -0.00116 -0.00130 2.08965 A30 2.08863 0.00050 0.00040 0.00506 0.00540 2.09403 A31 2.05372 -0.00054 -0.00463 -0.00407 -0.00872 2.04501 A32 1.89376 0.00006 0.00374 -0.00013 0.00361 1.89738 A33 1.88296 0.00053 -0.00242 0.00704 0.00460 1.88757 A34 1.89765 0.00008 0.00123 -0.00179 -0.00054 1.89711 A35 1.88578 0.00006 0.00065 0.00339 0.00400 1.88978 A36 1.83828 -0.00016 0.00215 -0.00457 -0.00242 1.83586 A37 1.92967 -0.00089 0.00263 -0.00599 -0.00334 1.92633 A38 1.94353 0.00083 -0.00499 0.00378 -0.00125 1.94228 A39 1.89229 0.00015 -0.00022 0.00335 0.00305 1.89534 A40 1.93615 0.00002 0.00399 0.00157 0.00559 1.94174 A41 1.87654 -0.00005 0.00211 -0.00648 -0.00435 1.87219 A42 1.88325 -0.00006 -0.00343 0.00370 0.00023 1.88348 A43 1.93835 0.00002 -0.00056 0.00043 -0.00013 1.93821 A44 1.94432 0.00023 -0.00035 0.00209 0.00174 1.94605 A45 1.93927 -0.00043 0.00088 -0.00179 -0.00090 1.93836 A46 1.88301 -0.00007 0.00020 -0.00016 0.00003 1.88304 A47 1.87681 0.00019 -0.00010 0.00002 -0.00008 1.87673 A48 1.87924 0.00008 -0.00006 -0.00064 -0.00070 1.87854 A49 1.94080 -0.00003 0.00111 0.00094 0.00204 1.94284 A50 1.93124 -0.00012 0.00135 -0.00008 0.00127 1.93251 A51 1.94659 0.00022 -0.00388 0.00072 -0.00316 1.94343 A52 1.88019 -0.00008 0.00101 -0.00268 -0.00169 1.87851 A53 1.88415 -0.00002 -0.00016 0.00042 0.00026 1.88441 A54 1.87818 0.00002 0.00070 0.00057 0.00128 1.87945 A55 1.90911 0.00322 -0.00335 0.01254 0.00907 1.91818 A56 2.26064 -0.00535 0.00140 -0.01696 -0.01568 2.24496 A57 2.11343 0.00212 0.00211 0.00429 0.00628 2.11970 A58 1.83987 0.00166 -0.00323 0.00312 -0.00011 1.83976 D1 3.04316 0.00150 0.00029 0.00513 0.00544 3.04860 D2 -1.12608 0.00128 0.00153 0.00617 0.00772 -1.11836 D3 0.94556 0.00135 0.00112 0.00428 0.00542 0.95098 D4 -0.96954 -0.00138 -0.00643 -0.00795 -0.01436 -0.98390 D5 1.14440 -0.00161 -0.00519 -0.00691 -0.01208 1.13232 D6 -3.06714 -0.00154 -0.00561 -0.00880 -0.01438 -3.08152 D7 0.99148 0.00034 -0.00176 0.01048 0.00868 1.00016 D8 3.10542 0.00011 -0.00051 0.01151 0.01096 3.11638 D9 -1.10613 0.00018 -0.00093 0.00962 0.00866 -1.09747 D10 -1.38857 -0.00066 -0.02864 -0.09121 -0.11985 -1.50842 D11 1.68509 -0.00017 -0.04534 -0.09396 -0.13916 1.54593 D12 2.71405 -0.00138 -0.02087 -0.09880 -0.11977 2.59428 D13 -0.49547 -0.00088 -0.03756 -0.10155 -0.13908 -0.63455 D14 0.65365 -0.00044 -0.02763 -0.10324 -0.13098 0.52268 D15 -2.55587 0.00006 -0.04433 -0.10599 -0.15029 -2.70615 D16 1.24356 -0.00039 0.03443 0.06839 0.10297 1.34652 D17 -1.89346 0.00063 0.02535 0.10123 0.12664 -1.76683 D18 -2.83678 0.00042 0.02681 0.06748 0.09436 -2.74243 D19 0.30938 0.00144 0.01772 0.10033 0.11803 0.42741 D20 -0.74570 -0.00063 0.03234 0.06604 0.09830 -0.64741 D21 2.40046 0.00038 0.02325 0.09889 0.12197 2.52243 D22 3.08608 -0.00008 -0.01304 -0.00807 -0.02129 3.06480 D23 -0.05689 -0.00013 -0.00947 0.00013 -0.00955 -0.06645 D24 0.00639 -0.00019 0.00218 -0.00427 -0.00203 0.00436 D25 -3.13658 -0.00024 0.00574 0.00394 0.00970 -3.12688 D26 -3.09248 -0.00022 0.01132 0.01122 0.02244 -3.07004 D27 0.07589 -0.00031 0.01702 0.01262 0.02956 0.10544 D28 -0.01935 0.00040 -0.00552 0.00860 0.00305 -0.01630 D29 -3.13417 0.00031 0.00018 0.01001 0.01017 -3.12400 D30 0.00334 -0.00003 0.00036 0.00376 0.00406 0.00740 D31 3.13028 0.00027 -0.00506 0.01677 0.01167 -3.14123 D32 -3.13687 0.00002 -0.00317 -0.00440 -0.00767 3.13864 D33 -0.00994 0.00032 -0.00858 0.00861 -0.00006 -0.00999 D34 -0.00021 0.00005 0.00039 -0.00712 -0.00675 -0.00695 D35 -3.12121 0.00032 -0.00269 0.01922 0.01646 -3.10475 D36 -3.12690 -0.00026 0.00590 -0.02037 -0.01450 -3.14140 D37 0.03529 0.00001 0.00282 0.00597 0.00870 0.04399 D38 -0.01312 0.00017 -0.00383 0.01168 0.00789 -0.00522 D39 3.13032 0.00003 -0.00238 0.00633 0.00400 3.13432 D40 3.10882 -0.00010 -0.00099 -0.01361 -0.01471 3.09412 D41 -0.03093 -0.00025 0.00046 -0.01896 -0.01860 -0.04953 D42 -0.46461 -0.00050 -0.04338 -0.13732 -0.18066 -0.64527 D43 1.69789 -0.00075 -0.04195 -0.14293 -0.18488 1.51301 D44 -2.60203 -0.00064 -0.03879 -0.14476 -0.18354 -2.78557 D45 2.69801 -0.00022 -0.04649 -0.11040 -0.15688 2.54112 D46 -1.42268 -0.00047 -0.04507 -0.11601 -0.16110 -1.58379 D47 0.56059 -0.00036 -0.04190 -0.11784 -0.15977 0.40082 D48 0.02346 -0.00041 0.00656 -0.01285 -0.00630 0.01715 D49 3.13831 -0.00034 0.00087 -0.01435 -0.01354 3.12477 D50 -3.11997 -0.00027 0.00511 -0.00752 -0.00242 -3.12239 D51 -0.00512 -0.00019 -0.00059 -0.00902 -0.00966 -0.01477 D52 2.96017 -0.00014 0.00685 0.06670 0.07355 3.03372 D53 -1.16217 -0.00017 0.01037 0.06709 0.07745 -1.08472 D54 0.90712 0.00034 0.00294 0.07597 0.07891 0.98603 D55 0.79962 0.00012 0.00419 0.07150 0.07569 0.87530 D56 2.96046 0.00009 0.00771 0.07189 0.07959 3.04005 D57 -1.25343 0.00060 0.00028 0.08077 0.08104 -1.17238 D58 -1.18704 0.00023 0.00073 0.07600 0.07673 -1.11031 D59 0.97380 0.00020 0.00425 0.07640 0.08064 1.05444 D60 3.04309 0.00071 -0.00318 0.08527 0.08209 3.12519 D61 -3.13466 0.00023 -0.00458 -0.00100 -0.00557 -3.14023 D62 -1.03514 0.00031 -0.00495 0.00050 -0.00445 -1.03959 D63 1.06023 0.00027 -0.00466 -0.00013 -0.00478 1.05544 D64 0.98345 -0.00021 -0.00285 -0.00269 -0.00554 0.97790 D65 3.08296 -0.00013 -0.00322 -0.00119 -0.00442 3.07854 D66 -1.10485 -0.00017 -0.00294 -0.00182 -0.00476 -1.10961 D67 -1.07196 -0.00012 -0.00217 -0.00415 -0.00633 -1.07829 D68 1.02756 -0.00004 -0.00254 -0.00266 -0.00520 1.02236 D69 3.12292 -0.00008 -0.00225 -0.00328 -0.00554 3.11739 D70 3.08949 0.00051 -0.00789 0.00448 -0.00339 3.08610 D71 -1.10483 0.00031 -0.00503 0.00168 -0.00333 -1.10816 D72 0.98530 0.00040 -0.00580 0.00282 -0.00296 0.98235 D73 -1.03654 -0.00004 -0.00515 0.00059 -0.00456 -1.04110 D74 1.05233 -0.00024 -0.00229 -0.00222 -0.00450 1.04783 D75 -3.14072 -0.00015 -0.00305 -0.00107 -0.00413 3.13834 D76 1.01478 -0.00012 -0.00237 -0.00414 -0.00653 1.00824 D77 3.10365 -0.00032 0.00049 -0.00695 -0.00648 3.09717 D78 -1.08940 -0.00023 -0.00027 -0.00580 -0.00610 -1.09551 D79 -3.11848 0.00057 -0.00238 0.03034 0.02810 -3.09037 D80 0.01900 -0.00037 0.00580 0.00069 0.00636 0.02535 Item Value Threshold Converged? Maximum Force 0.007487 0.000450 NO RMS Force 0.001333 0.000300 NO Maximum Displacement 0.566245 0.001800 NO RMS Displacement 0.158306 0.001200 NO Predicted change in Energy=-1.425969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050948 0.199357 0.197383 2 6 0 -0.021534 1.002607 1.524533 3 1 0 0.977622 0.993078 1.970653 4 1 0 -0.325615 2.041166 1.354943 5 1 0 -0.730653 0.554381 2.228917 6 6 0 -1.464302 0.111495 -0.339757 7 6 0 -2.264023 -0.934792 0.133905 8 6 0 -3.604349 -1.048959 -0.229399 9 6 0 -4.196998 -0.119719 -1.092845 10 6 0 -3.390103 0.925024 -1.563241 11 6 0 -2.052974 1.052817 -1.192292 12 1 0 -1.456761 1.864925 -1.588839 13 1 0 -3.818757 1.660225 -2.241533 14 6 0 -5.663791 -0.170963 -1.483503 15 6 0 -6.289592 -1.564198 -1.686339 16 6 0 -7.800833 -1.441585 -1.923893 17 1 0 -8.258046 -2.427514 -2.068355 18 1 0 -8.302961 -0.958143 -1.077042 19 1 0 -8.012126 -0.844364 -2.820954 20 6 0 -5.605431 -2.320754 -2.833787 21 1 0 -6.012340 -3.333294 -2.942174 22 1 0 -5.755516 -1.798078 -3.787874 23 1 0 -4.525816 -2.406344 -2.667382 24 1 0 -6.150268 -2.148712 -0.765214 25 1 0 -6.250597 0.372918 -0.725871 26 1 0 -5.791021 0.402997 -2.413159 27 1 0 -4.185037 -1.878687 0.164381 28 1 0 -1.830730 -1.671510 0.809889 29 6 0 0.993895 0.768572 -0.748957 30 8 0 2.227807 0.345149 -0.382389 31 1 0 2.843807 0.781759 -0.995912 32 8 0 0.835776 1.514499 -1.687712 33 1 0 0.287800 -0.816048 0.438217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551581 0.000000 3 H 2.198280 1.094269 0.000000 4 H 2.192635 1.095368 1.782137 0.000000 5 H 2.171445 1.095406 1.782514 1.771557 0.000000 6 C 1.514533 2.520166 3.475367 2.809314 2.707855 7 C 2.487574 3.273548 4.195067 3.755620 2.992981 8 C 3.790395 4.485729 5.477645 4.775888 4.107572 9 C 4.353876 5.054185 6.115556 5.064454 4.848099 10 C 3.844001 4.570298 5.618724 4.376374 4.646559 11 C 2.582189 3.392700 4.380902 3.232493 3.701574 12 H 2.817980 3.535047 4.399582 3.158545 4.101222 13 H 4.720046 5.388379 6.418166 5.028101 5.544746 14 C 5.870820 6.500816 7.575919 6.437888 6.216433 15 C 6.751238 7.495782 8.527934 7.603753 7.121757 16 C 8.200807 8.853430 9.907388 8.874638 8.439026 17 H 8.910133 9.618456 10.644792 9.726845 9.166236 18 H 8.429692 8.899145 9.961171 8.862757 8.399819 19 H 8.577883 9.281386 10.351390 9.211235 8.970928 20 C 6.811111 7.824295 8.797767 8.027967 7.593473 21 H 7.607538 8.639518 9.576687 8.926862 8.351672 22 H 7.239760 8.303256 9.289044 8.406675 8.184442 23 H 5.917855 7.034320 7.959603 7.321280 6.866069 24 H 6.606189 7.261896 8.256066 7.481759 6.756017 25 H 6.270421 6.652974 7.739702 6.497557 6.263664 26 H 6.309108 7.010844 8.085823 6.837606 6.868706 27 H 4.627100 5.242769 6.177597 5.628306 4.702649 28 H 2.653852 3.306781 4.041564 4.043069 2.859790 29 C 1.520282 2.500924 2.728909 2.790518 3.447851 30 O 2.355868 3.021281 2.742186 3.523459 3.951605 31 H 3.184768 3.822511 3.511098 4.142205 4.819542 32 O 2.463627 3.363857 3.698059 3.299085 4.326143 33 H 1.097177 2.140858 2.469241 3.062733 2.474253 6 7 8 9 10 6 C 0.000000 7 C 1.399509 0.000000 8 C 2.436931 1.393377 0.000000 9 C 2.843981 2.430155 1.400092 0.000000 10 C 2.422282 2.758129 2.391996 1.401371 0.000000 11 C 1.399800 2.398735 2.784132 2.445725 1.393502 12 H 2.152854 3.384957 3.866643 3.419609 2.149856 13 H 3.399820 3.846299 3.381469 2.151918 1.088276 14 C 4.361610 3.841597 2.566117 1.518789 2.525313 15 C 5.282486 4.462583 3.098173 2.611073 3.823404 16 C 6.713656 5.928545 4.542681 3.927543 5.018511 17 H 7.455841 6.557933 5.190286 4.771755 5.932244 18 H 6.960961 6.159198 4.775323 4.190721 5.283833 19 H 7.067108 6.463750 5.117277 4.250491 5.106435 20 C 5.411559 4.679006 3.522021 3.139923 4.130018 21 H 6.270869 5.409709 4.286695 4.128262 5.187568 22 H 5.826706 5.321291 4.225097 3.536813 4.237860 23 H 4.596762 3.889523 2.938598 2.795701 3.688765 24 H 5.219945 4.169523 2.824581 2.835387 4.207519 25 H 4.808955 4.282767 3.044807 2.143509 3.031244 26 H 4.806711 4.551586 3.414458 2.134800 2.599862 27 H 3.408428 2.140599 1.086605 2.162112 3.387831 28 H 2.152919 1.089702 2.147886 3.409938 3.847776 29 C 2.577193 3.780862 4.971640 5.277565 4.461723 30 O 3.699741 4.699079 5.998415 6.480662 5.769886 31 H 4.409035 5.505720 6.746687 7.098943 6.261311 32 O 3.012601 4.350410 5.330357 5.324787 4.268610 33 H 2.129657 2.572646 3.955854 4.789827 4.534769 11 12 13 14 15 11 C 0.000000 12 H 1.082700 0.000000 13 H 2.141925 2.459053 0.000000 14 C 3.823668 4.674937 2.707768 0.000000 15 C 5.004177 5.926606 4.100021 1.540739 0.000000 16 C 6.308341 7.161880 5.057573 2.524950 1.534704 17 H 7.168201 8.056826 6.037125 3.487726 2.183131 18 H 6.566551 7.423080 5.321652 2.783898 2.189110 19 H 6.462456 7.199387 4.918642 2.785125 2.184637 20 C 5.166763 6.023394 4.403540 2.539346 1.535281 21 H 6.162518 7.043174 5.498903 3.499935 2.187164 22 H 5.345415 6.060746 4.254652 2.822418 2.180914 23 H 4.500737 5.368994 4.149490 2.773714 2.186907 24 H 5.217279 6.230301 4.703559 2.159651 1.099791 25 H 4.277833 5.094278 3.141375 1.101887 2.162508 26 H 3.985697 4.647855 2.345187 1.099945 2.155620 27 H 3.870397 4.952969 4.294937 2.796168 2.820145 28 H 3.388226 4.289536 4.935979 4.712075 5.111176 29 C 3.092046 2.813024 5.117074 6.763657 7.705172 30 O 4.413822 4.164287 6.461176 7.984745 8.825643 31 H 4.908207 4.474337 6.834694 8.574651 9.455114 32 O 2.967064 2.321271 4.689631 6.717653 7.762039 33 H 3.410343 3.786827 5.493341 6.287335 6.952378 16 17 18 19 20 16 C 0.000000 17 H 1.096343 0.000000 18 H 1.096816 1.773067 0.000000 19 H 1.098196 1.770097 1.771654 0.000000 20 C 2.533898 2.762906 3.495645 2.823487 0.000000 21 H 2.795384 2.574333 3.790383 3.195092 1.096613 22 H 2.790132 3.100901 3.813604 2.633780 1.098180 23 H 3.494178 3.780056 4.346642 3.823314 1.095712 24 H 2.137039 2.493719 2.479674 3.064948 2.146029 25 H 2.670376 3.697909 2.471284 2.995686 3.480721 26 H 2.771499 3.770529 3.154007 2.579829 2.762281 27 H 4.198324 4.677148 4.398390 4.962727 3.346932 28 H 6.570279 7.082812 6.779320 7.216430 5.286422 29 C 9.143988 9.876952 9.461539 9.381000 7.579021 30 O 10.302538 10.976486 10.633824 10.593290 8.629949 31 H 10.913880 11.606063 11.282034 11.127728 9.186566 32 O 9.131552 9.918767 9.487013 9.226801 7.583654 33 H 8.449666 9.050481 8.724528 8.916938 6.906542 21 22 23 24 25 21 H 0.000000 22 H 1.771456 0.000000 23 H 1.773274 1.771342 0.000000 24 H 2.482219 3.068428 2.514650 0.000000 25 H 4.324901 3.786052 3.803766 2.523932 0.000000 26 H 3.780041 2.595348 3.091565 3.058759 1.749017 27 H 3.886592 4.253613 2.900592 2.190706 3.182579 28 H 5.858785 6.046437 4.460369 4.622454 5.106219 29 C 8.409687 7.834364 6.650388 7.716856 7.255325 30 O 9.379950 8.940034 7.642208 8.749745 8.485405 31 H 9.957556 9.402072 8.201778 9.462255 9.107593 32 O 8.483600 7.670005 6.714122 7.941973 7.241895 33 H 7.579930 7.439482 5.945140 6.683783 6.746805 26 27 28 29 30 26 H 0.000000 27 H 3.798550 0.000000 28 H 5.511400 2.449973 0.000000 29 C 6.995591 5.887572 4.045059 0.000000 30 O 8.272182 6.809477 4.686167 1.355065 0.000000 31 H 8.758556 7.604532 5.579492 1.866370 0.972880 32 O 6.758414 6.336602 4.847568 1.209409 2.238079 33 H 6.824111 4.605482 2.314762 2.102135 2.405285 31 32 33 31 H 0.000000 32 O 2.246704 0.000000 33 H 3.338095 3.201765 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722334 0.610771 0.208470 2 6 0 3.258359 1.561341 -0.894480 3 1 0 4.289355 1.864713 -0.688475 4 1 0 3.219537 1.076096 -1.875735 5 1 0 2.625321 2.454404 -0.934676 6 6 0 1.256800 0.304354 -0.019846 7 6 0 0.325500 1.201986 0.514533 8 6 0 -1.040854 1.058029 0.282470 9 6 0 -1.531237 -0.001201 -0.490715 10 6 0 -0.592921 -0.896081 -1.022311 11 6 0 0.775818 -0.749402 -0.805780 12 1 0 1.469400 -1.470186 -1.220091 13 1 0 -0.942138 -1.734240 -1.622214 14 6 0 -3.004912 -0.178021 -0.812798 15 6 0 -4.015382 0.191540 0.290040 16 6 0 -5.449917 0.101542 -0.247849 17 1 0 -6.178640 0.363855 0.528117 18 1 0 -5.603935 0.778140 -1.097260 19 1 0 -5.680784 -0.916909 -0.587690 20 6 0 -3.830807 -0.690228 1.533224 21 1 0 -4.511777 -0.390859 2.338964 22 1 0 -4.037079 -1.742736 1.297260 23 1 0 -2.806164 -0.629704 1.916666 24 1 0 -3.843241 1.236211 0.587646 25 1 0 -3.241264 0.404240 -1.717930 26 1 0 -3.170457 -1.228333 -1.094431 27 1 0 -1.725294 1.780605 0.718516 28 1 0 0.678146 2.037995 1.118008 29 6 0 3.650173 -0.588141 0.322415 30 8 0 4.770971 -0.241285 1.000430 31 1 0 5.333402 -1.035085 0.993473 32 8 0 3.500578 -1.703384 -0.120894 33 1 0 2.815493 1.150209 1.159325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6999154 0.2269241 0.2218649 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 958.2785788515 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.10D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991771 -0.128009 -0.000866 0.001898 Ang= -14.71 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) = -656.699251693 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0095 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 0.001073223 0.000135428 0.001299173 2 6 -0.000190560 0.001239343 0.000452643 3 1 0.000109996 0.000047286 0.000097773 4 1 0.000151112 -0.000104593 -0.000071210 5 1 0.001058771 0.000662738 -0.000110001 6 6 -0.001716064 -0.000819538 0.000517553 7 6 -0.001109799 -0.001330914 0.000027025 8 6 -0.000245902 -0.000924247 0.000655031 9 6 0.000076023 0.001525857 -0.000223214 10 6 -0.000625348 -0.000194086 -0.001160589 11 6 0.000895486 -0.000185737 -0.000095181 12 1 0.000028255 0.000434351 0.000013073 13 1 -0.000149290 -0.000004979 0.000118103 14 6 -0.000802793 0.001870912 0.000046061 15 6 0.000986070 -0.001071728 -0.000591712 16 6 -0.000337297 0.000064054 -0.000403534 17 1 -0.000100322 0.000035385 0.000146551 18 1 0.000100045 0.000008961 -0.000029382 19 1 0.000178897 -0.000138714 0.000061461 20 6 0.000349677 -0.000623329 -0.000378045 21 1 -0.000241053 0.000174369 0.000070532 22 1 0.000031875 0.000050844 0.000128144 23 1 -0.000570068 -0.000158938 -0.000317780 24 1 -0.000055643 0.000323096 0.000125147 25 1 0.000260805 -0.000999663 0.000381896 26 1 -0.000440344 -0.000104139 0.000384248 27 1 -0.000258659 0.000112181 0.000063258 28 1 -0.000483656 -0.000022265 -0.000826799 29 6 -0.001625742 -0.003089222 0.001870819 30 8 0.002175630 -0.001604422 0.002099004 31 1 0.002845708 0.000790760 -0.001630582 32 8 -0.001522262 0.003307061 -0.002383348 33 1 0.000153229 0.000593886 -0.000336119 ------------------------------------------------------------------- Cartesian Forces: Max 0.003307061 RMS 0.000947321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004956625 RMS 0.000938426 Search for a local minimum. Step number 13 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -1.62D-03 DEPred=-1.43D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 3.5676D-01 1.9505D+00 Trust test= 1.13D+00 RLast= 6.50D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 0 -1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.00237 0.00237 0.00241 0.00242 Eigenvalues --- 0.00281 0.00377 0.00784 0.01230 0.01265 Eigenvalues --- 0.01745 0.01764 0.01765 0.01766 0.01770 Eigenvalues --- 0.01784 0.01874 0.03382 0.03501 0.03592 Eigenvalues --- 0.04748 0.04826 0.04947 0.05157 0.05367 Eigenvalues --- 0.05375 0.05431 0.05432 0.05460 0.05683 Eigenvalues --- 0.06012 0.06135 0.09979 0.13493 0.15717 Eigenvalues --- 0.15776 0.15892 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16008 0.16046 Eigenvalues --- 0.16049 0.16115 0.16674 0.16869 0.17042 Eigenvalues --- 0.19673 0.20601 0.22013 0.23008 0.23102 Eigenvalues --- 0.24153 0.24628 0.25053 0.26562 0.27385 Eigenvalues --- 0.28338 0.28420 0.28516 0.28594 0.30550 Eigenvalues --- 0.32721 0.33351 0.34632 0.34767 0.34773 Eigenvalues --- 0.34800 0.34809 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34818 Eigenvalues --- 0.34834 0.35078 0.35510 0.36225 0.38011 Eigenvalues --- 0.38341 0.40489 0.41223 0.41797 0.42170 Eigenvalues --- 0.42291 0.47615 0.78783 RFO step: Lambda=-4.01033962D-03 EMin= 7.05935341D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.22415493 RMS(Int)= 0.06740261 Iteration 2 RMS(Cart)= 0.21972726 RMS(Int)= 0.01944953 Iteration 3 RMS(Cart)= 0.05924201 RMS(Int)= 0.00087463 Iteration 4 RMS(Cart)= 0.00162899 RMS(Int)= 0.00018360 Iteration 5 RMS(Cart)= 0.00000114 RMS(Int)= 0.00018360 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93206 0.00130 0.00185 0.00250 0.00435 2.93641 R2 2.86205 0.00452 -0.04224 0.03345 -0.00879 2.85326 R3 2.87292 0.00109 -0.00372 0.00555 0.00183 2.87475 R4 2.07336 -0.00058 -0.00885 0.00087 -0.00798 2.06538 R5 2.06787 0.00014 0.00143 0.00077 0.00220 2.07007 R6 2.06995 -0.00013 -0.00076 -0.00015 -0.00091 2.06903 R7 2.07002 -0.00103 0.00670 -0.00459 0.00212 2.07213 R8 2.64469 0.00222 -0.00314 0.00653 0.00341 2.64810 R9 2.64524 0.00098 -0.00737 0.00757 0.00020 2.64544 R10 2.63310 0.00071 -0.00001 0.00016 0.00015 2.63325 R11 2.05924 -0.00069 0.00287 -0.00302 -0.00015 2.05909 R12 2.64579 0.00093 0.00289 -0.00174 0.00115 2.64694 R13 2.05339 0.00008 0.00435 0.00109 0.00544 2.05882 R14 2.64821 -0.00003 0.00386 -0.00329 0.00055 2.64875 R15 2.87010 0.00073 -0.00830 -0.00279 -0.01109 2.85900 R16 2.63334 0.00131 -0.00005 0.00249 0.00244 2.63577 R17 2.05654 -0.00002 -0.00043 -0.00008 -0.00051 2.05604 R18 2.04601 0.00034 0.00731 -0.00352 0.00379 2.04979 R19 2.91157 0.00123 0.00178 0.00098 0.00276 2.91433 R20 2.08226 -0.00037 0.00150 -0.00095 0.00055 2.08281 R21 2.07859 -0.00033 -0.00160 -0.00037 -0.00197 2.07662 R22 2.90017 0.00019 -0.00759 0.00417 -0.00343 2.89674 R23 2.90126 0.00045 0.00186 -0.00218 -0.00032 2.90095 R24 2.07830 -0.00007 0.00080 0.00036 0.00116 2.07946 R25 2.07179 -0.00001 0.00007 -0.00007 0.00001 2.07179 R26 2.07268 -0.00007 0.00112 -0.00032 0.00080 2.07349 R27 2.07529 -0.00016 -0.00047 0.00008 -0.00039 2.07490 R28 2.07230 -0.00008 0.00022 -0.00040 -0.00018 2.07212 R29 2.07526 -0.00009 -0.00018 0.00010 -0.00007 2.07519 R30 2.07060 -0.00060 0.00261 -0.00128 0.00134 2.07193 R31 2.56070 0.00496 -0.00258 0.00238 -0.00019 2.56051 R32 2.28545 0.00409 0.00752 -0.00278 0.00474 2.29019 R33 1.83848 0.00318 -0.00026 0.00337 0.00311 1.84159 A1 1.92952 0.00198 -0.00621 0.00762 0.00137 1.93089 A2 1.90242 -0.00187 0.02991 -0.02601 0.00359 1.90600 A3 1.86033 0.00050 -0.01879 0.01536 -0.00376 1.85657 A4 2.02897 -0.00034 -0.04439 0.01832 -0.02591 2.00306 A5 1.88839 -0.00042 0.00652 0.00013 0.00687 1.89526 A6 1.84518 0.00015 0.03567 -0.01571 0.02009 1.86527 A7 1.94069 -0.00011 0.00414 -0.00265 0.00149 1.94219 A8 1.93174 -0.00024 -0.00200 0.00157 -0.00044 1.93130 A9 1.90278 0.00100 -0.01033 0.00495 -0.00539 1.89739 A10 1.90165 -0.00002 0.00247 -0.00231 0.00016 1.90181 A11 1.90220 -0.00047 0.00335 -0.00290 0.00045 1.90265 A12 1.88369 -0.00017 0.00245 0.00138 0.00382 1.88751 A13 2.04496 0.00358 0.02291 0.00329 0.02591 2.07087 A14 2.17661 -0.00243 -0.04436 0.00931 -0.03516 2.14145 A15 2.05846 -0.00111 0.01891 -0.01125 0.00755 2.06601 A16 2.12079 0.00021 -0.01065 0.00500 -0.00559 2.11520 A17 2.08080 0.00031 -0.00420 0.00120 -0.00308 2.07771 A18 2.08155 -0.00051 0.01476 -0.00602 0.00865 2.09020 A19 2.11016 0.00022 -0.00286 0.00052 -0.00230 2.10786 A20 2.07389 0.00011 0.00538 0.00387 0.00918 2.08307 A21 2.09911 -0.00033 -0.00237 -0.00443 -0.00686 2.09225 A22 2.04663 0.00002 0.00734 0.00126 0.00846 2.05509 A23 2.14723 -0.00101 -0.02155 -0.01082 -0.03255 2.11468 A24 2.08851 0.00099 0.01293 0.01084 0.02355 2.11205 A25 2.13118 -0.00008 -0.00403 -0.00203 -0.00602 2.12516 A26 2.07837 -0.00010 0.00101 -0.00033 0.00065 2.07902 A27 2.07363 0.00018 0.00302 0.00237 0.00536 2.07899 A28 2.09900 0.00075 -0.00858 0.00656 -0.00198 2.09702 A29 2.08965 -0.00025 -0.00260 0.00104 -0.00161 2.08804 A30 2.09403 -0.00050 0.01080 -0.00746 0.00327 2.09731 A31 2.04501 0.00015 -0.01743 -0.01238 -0.02984 2.01517 A32 1.89738 -0.00024 0.00722 0.00293 0.00986 1.90724 A33 1.88757 0.00049 0.00921 0.00403 0.01327 1.90083 A34 1.89711 -0.00013 -0.00108 -0.00284 -0.00398 1.89313 A35 1.88978 -0.00048 0.00800 0.00067 0.00881 1.89859 A36 1.83586 0.00024 -0.00484 0.01005 0.00511 1.84097 A37 1.92633 -0.00059 -0.00668 0.00010 -0.00661 1.91973 A38 1.94228 0.00139 -0.00250 0.00397 0.00150 1.94378 A39 1.89534 -0.00038 0.00611 -0.00759 -0.00152 1.89383 A40 1.94174 -0.00081 0.01118 0.00029 0.01147 1.95322 A41 1.87219 0.00039 -0.00870 0.00674 -0.00197 1.87021 A42 1.88348 -0.00001 0.00047 -0.00374 -0.00326 1.88022 A43 1.93821 0.00019 -0.00027 0.00083 0.00056 1.93877 A44 1.94605 -0.00010 0.00347 -0.00156 0.00191 1.94796 A45 1.93836 -0.00021 -0.00181 0.00082 -0.00098 1.93738 A46 1.88304 -0.00005 0.00007 -0.00073 -0.00067 1.88237 A47 1.87673 0.00005 -0.00016 0.00008 -0.00008 1.87665 A48 1.87854 0.00014 -0.00141 0.00057 -0.00083 1.87771 A49 1.94284 -0.00041 0.00408 -0.00433 -0.00026 1.94258 A50 1.93251 -0.00015 0.00254 0.00010 0.00264 1.93515 A51 1.94343 0.00055 -0.00632 0.00111 -0.00521 1.93822 A52 1.87851 0.00015 -0.00337 0.00220 -0.00118 1.87733 A53 1.88441 -0.00001 0.00052 0.00083 0.00135 1.88576 A54 1.87945 -0.00013 0.00255 0.00029 0.00285 1.88230 A55 1.91818 0.00162 0.01814 -0.00408 0.01361 1.93179 A56 2.24496 -0.00209 -0.03136 0.00874 -0.02303 2.22193 A57 2.11970 0.00046 0.01255 -0.00459 0.00749 2.12719 A58 1.83976 0.00202 -0.00022 0.00426 0.00404 1.84380 D1 3.04860 0.00054 0.01088 0.00708 0.01804 3.06665 D2 -1.11836 0.00028 0.01544 0.00343 0.01896 -1.09941 D3 0.95098 0.00054 0.01083 0.00912 0.02005 0.97102 D4 -0.98390 0.00016 -0.02872 0.01686 -0.01185 -0.99575 D5 1.13232 -0.00010 -0.02415 0.01321 -0.01094 1.12138 D6 -3.08152 0.00016 -0.02876 0.01890 -0.00985 -3.09137 D7 1.00016 -0.00030 0.01736 -0.00596 0.01129 1.01145 D8 3.11638 -0.00056 0.02192 -0.00961 0.01221 3.12859 D9 -1.09747 -0.00030 0.01731 -0.00392 0.01330 -1.08417 D10 -1.50842 -0.00176 -0.23970 -0.15074 -0.39040 -1.89882 D11 1.54593 -0.00130 -0.27832 -0.13271 -0.41070 1.13524 D12 2.59428 -0.00063 -0.23955 -0.13630 -0.37609 2.21818 D13 -0.63455 -0.00017 -0.27816 -0.11827 -0.39639 -1.03094 D14 0.52268 -0.00030 -0.26195 -0.12798 -0.39015 0.13253 D15 -2.70615 0.00016 -0.30057 -0.10994 -0.41045 -3.11660 D16 1.34652 -0.00031 0.20593 0.07016 0.27652 1.62305 D17 -1.76683 0.00012 0.25328 0.06699 0.32029 -1.44654 D18 -2.74243 0.00053 0.18871 0.07256 0.26159 -2.48083 D19 0.42741 0.00095 0.23606 0.06939 0.30536 0.73277 D20 -0.64741 -0.00010 0.19659 0.07240 0.26886 -0.37855 D21 2.52243 0.00033 0.24393 0.06923 0.31262 2.83505 D22 3.06480 0.00026 -0.04257 0.01689 -0.02642 3.03838 D23 -0.06645 -0.00006 -0.01910 -0.00399 -0.02386 -0.09031 D24 0.00436 -0.00008 -0.00406 -0.00089 -0.00475 -0.00038 D25 -3.12688 -0.00040 0.01941 -0.02177 -0.00219 -3.12907 D26 -3.07004 -0.00042 0.04488 -0.01605 0.02830 -3.04174 D27 0.10544 -0.00059 0.05912 -0.02074 0.03788 0.14332 D28 -0.01630 0.00026 0.00611 0.00279 0.00890 -0.00740 D29 -3.12400 0.00009 0.02034 -0.00191 0.01848 -3.10552 D30 0.00740 -0.00014 0.00812 -0.00934 -0.00147 0.00593 D31 -3.14123 -0.00002 0.02335 -0.01800 0.00523 -3.13601 D32 3.13864 0.00019 -0.01534 0.01159 -0.00412 3.13453 D33 -0.00999 0.00030 -0.00011 0.00293 0.00258 -0.00741 D34 -0.00695 0.00017 -0.01349 0.01690 0.00342 -0.00353 D35 -3.10475 0.00003 0.03292 -0.01734 0.01527 -3.08948 D36 -3.14140 0.00005 -0.02900 0.02564 -0.00338 3.13841 D37 0.04399 -0.00009 0.01741 -0.00860 0.00847 0.05246 D38 -0.00522 0.00002 0.01579 -0.01511 0.00086 -0.00436 D39 3.13432 -0.00002 0.00800 -0.01077 -0.00262 3.13170 D40 3.09412 0.00010 -0.02942 0.01737 -0.01244 3.08168 D41 -0.04953 0.00006 -0.03720 0.02171 -0.01592 -0.06545 D42 -0.64527 -0.00045 -0.36132 -0.10803 -0.46929 -1.11457 D43 1.51301 -0.00072 -0.36976 -0.11866 -0.48846 1.02454 D44 -2.78557 -0.00032 -0.36709 -0.10334 -0.47028 3.02734 D45 2.54112 -0.00057 -0.31377 -0.14281 -0.45664 2.08449 D46 -1.58379 -0.00084 -0.32221 -0.15345 -0.47580 -2.05959 D47 0.40082 -0.00043 -0.31954 -0.13813 -0.45762 -0.05680 D48 0.01715 -0.00022 -0.01260 0.00552 -0.00720 0.00995 D49 3.12477 -0.00005 -0.02708 0.01039 -0.01693 3.10784 D50 -3.12239 -0.00018 -0.00484 0.00119 -0.00372 -3.12611 D51 -0.01477 -0.00001 -0.01931 0.00607 -0.01345 -0.02822 D52 3.03372 -0.00013 0.14710 -0.01545 0.13173 -3.11773 D53 -1.08472 -0.00062 0.15490 -0.01218 0.14280 -0.94193 D54 0.98603 -0.00004 0.15782 -0.01917 0.13874 1.12477 D55 0.87530 0.00020 0.15137 -0.00775 0.14355 1.01885 D56 3.04005 -0.00029 0.15917 -0.00448 0.15461 -3.08853 D57 -1.17238 0.00029 0.16209 -0.01146 0.15055 -1.02184 D58 -1.11031 0.00023 0.15347 -0.01843 0.13505 -0.97526 D59 1.05444 -0.00025 0.16127 -0.01516 0.14611 1.20055 D60 3.12519 0.00033 0.16419 -0.02214 0.14205 -3.01595 D61 -3.14023 0.00052 -0.01115 0.01989 0.00872 -3.13151 D62 -1.03959 0.00052 -0.00890 0.01846 0.00955 -1.03004 D63 1.05544 0.00048 -0.00957 0.01870 0.00910 1.06455 D64 0.97790 -0.00026 -0.01109 0.01450 0.00341 0.98131 D65 3.07854 -0.00027 -0.00884 0.01307 0.00424 3.08278 D66 -1.10961 -0.00031 -0.00951 0.01330 0.00380 -1.10581 D67 -1.07829 -0.00003 -0.01265 0.01479 0.00215 -1.07613 D68 1.02236 -0.00004 -0.01040 0.01336 0.00298 1.02533 D69 3.11739 -0.00008 -0.01107 0.01359 0.00254 3.11992 D70 3.08610 0.00039 -0.00678 0.01199 0.00521 3.09130 D71 -1.10816 0.00020 -0.00666 0.01198 0.00531 -1.10285 D72 0.98235 0.00031 -0.00591 0.01314 0.00721 0.98956 D73 -1.04110 0.00004 -0.00912 0.01521 0.00610 -1.03500 D74 1.04783 -0.00014 -0.00901 0.01520 0.00621 1.05403 D75 3.13834 -0.00004 -0.00826 0.01636 0.00811 -3.13674 D76 1.00824 0.00004 -0.01307 0.02128 0.00822 1.01646 D77 3.09717 -0.00014 -0.01295 0.02127 0.00832 3.10550 D78 -1.09551 -0.00004 -0.01221 0.02243 0.01023 -1.08528 D79 -3.09037 0.00005 0.05620 -0.06037 -0.00355 -3.09392 D80 0.02535 -0.00039 0.01271 -0.05721 -0.04512 -0.01977 Item Value Threshold Converged? Maximum Force 0.004957 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 1.863700 0.001800 NO RMS Displacement 0.461797 0.001200 NO Predicted change in Energy=-2.578720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110780 0.255873 0.310668 2 6 0 0.008913 1.527867 1.195121 3 1 0 1.017034 1.629087 1.611559 4 1 0 -0.228143 2.425513 0.614768 5 1 0 -0.711757 1.453132 2.018175 6 6 0 -1.530495 0.073710 -0.169927 7 6 0 -2.293329 -0.971148 0.368623 8 6 0 -3.643660 -1.114379 0.055867 9 6 0 -4.276591 -0.218070 -0.814757 10 6 0 -3.507253 0.823126 -1.352049 11 6 0 -2.157602 0.977501 -1.035739 12 1 0 -1.578752 1.774030 -1.490772 13 1 0 -3.974070 1.526754 -2.038160 14 6 0 -5.756901 -0.325071 -1.108283 15 6 0 -6.199046 -1.617281 -1.824579 16 6 0 -7.708413 -1.579506 -2.089408 17 1 0 -8.044090 -2.495486 -2.589683 18 1 0 -8.279591 -1.476131 -1.158276 19 1 0 -7.973329 -0.733149 -2.736771 20 6 0 -5.396821 -1.844928 -3.113451 21 1 0 -5.676418 -2.789493 -3.595086 22 1 0 -5.579265 -1.038013 -3.835612 23 1 0 -4.320357 -1.874387 -2.907320 24 1 0 -6.008066 -2.470144 -1.155966 25 1 0 -6.321952 -0.237345 -0.166044 26 1 0 -6.062929 0.538350 -1.715268 27 1 0 -4.209610 -1.934822 0.495808 28 1 0 -1.819176 -1.674007 1.053054 29 6 0 0.933445 0.314408 -0.794039 30 8 0 2.066943 -0.324179 -0.415471 31 1 0 2.694311 -0.204468 -1.151528 32 8 0 0.851661 0.900235 -1.851802 33 1 0 0.151678 -0.590275 0.950744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553883 0.000000 3 H 2.202272 1.095433 0.000000 4 H 2.193990 1.094885 1.782794 0.000000 5 H 2.170296 1.096525 1.784661 1.774530 0.000000 6 C 1.509882 2.519465 3.476031 2.800508 2.713103 7 C 2.504488 3.496926 4.389148 3.982824 3.331594 8 C 3.797862 4.649801 5.627508 4.950653 4.363349 9 C 4.341104 5.045141 6.109129 5.042023 4.850408 10 C 3.823929 4.398654 5.468247 4.145911 4.423812 11 C 2.554024 3.158073 4.184622 2.922965 3.412196 12 H 2.775776 3.129744 4.047663 2.584932 3.628686 13 H 4.696503 5.130133 6.184015 4.677367 5.205954 14 C 5.850607 6.479480 7.556618 6.411067 6.195984 15 C 6.718256 7.586125 8.626573 7.612245 7.369161 16 C 8.176368 8.944329 10.006280 8.905458 8.661543 17 H 8.883660 9.765397 10.805856 9.776184 9.517723 18 H 8.478627 9.124790 10.185362 9.120983 8.714501 19 H 8.490272 9.180858 10.262298 9.010986 8.950964 20 C 6.639291 7.691651 8.690917 7.671474 7.691593 21 H 7.450200 8.597015 9.562181 8.637294 8.611412 22 H 6.983559 7.944794 8.960818 7.774085 8.010322 23 H 5.710866 6.866435 7.821914 6.902207 6.953767 24 H 6.660342 7.597087 8.591561 7.778847 7.315610 25 H 6.248934 6.711825 7.778441 6.695893 6.253224 26 H 6.293829 6.805643 7.898314 6.560120 6.588661 27 H 4.651218 5.502290 6.423718 5.905824 5.102040 28 H 2.682199 3.689727 4.389356 4.419224 3.454972 29 C 1.521252 2.506790 2.742676 2.791199 3.451366 30 O 2.367744 3.203056 3.004398 3.726878 4.099102 31 H 3.196634 3.964733 3.716159 4.310144 4.939226 32 O 2.453115 3.223024 3.543084 3.094579 4.210308 33 H 1.092953 2.136967 2.472062 3.058124 2.461796 6 7 8 9 10 6 C 0.000000 7 C 1.401314 0.000000 8 C 2.434750 1.393458 0.000000 9 C 2.835840 2.429165 1.400700 0.000000 10 C 2.422109 2.766540 2.398908 1.401660 0.000000 11 C 1.399904 2.405802 2.788536 2.443017 1.394791 12 H 2.153613 3.391751 3.872835 3.421081 2.154665 13 H 3.401866 3.854479 3.386696 2.152358 1.088007 14 C 4.347649 3.820340 2.538512 1.512919 2.537458 15 C 5.233803 4.525731 3.212318 2.583286 3.663962 16 C 6.677140 5.977888 4.619607 3.905848 4.895516 17 H 7.408301 6.644278 5.316971 4.746687 5.755677 18 H 6.994937 6.198529 4.805920 4.210076 5.300881 19 H 6.982107 6.477848 5.166256 4.198252 4.928010 20 C 5.224365 4.745524 3.694842 3.030772 3.713693 21 H 6.092481 5.519299 4.501952 4.037569 4.773625 22 H 5.573663 5.336426 4.346954 3.390403 3.731642 23 H 4.367120 3.956828 3.133052 2.669106 3.218164 24 H 5.243292 4.286097 2.982793 2.861166 4.139824 25 H 4.801545 4.129665 2.826956 2.145857 3.233224 26 H 4.811126 4.564106 3.423638 2.138713 2.597019 27 H 3.413951 2.148715 1.089483 2.160858 3.393252 28 H 2.152564 1.089623 2.153208 3.412823 3.856138 29 C 2.553125 3.662855 4.869667 5.237216 4.504439 30 O 3.627694 4.477203 5.784251 6.356973 5.767594 31 H 4.346252 5.270220 6.515798 6.979046 6.289321 32 O 3.030926 4.280576 5.282593 5.350237 4.388147 33 H 2.127553 2.542044 3.934473 4.781746 4.548443 11 12 13 14 15 11 C 0.000000 12 H 1.084704 0.000000 13 H 2.146179 2.469479 0.000000 14 C 3.828434 4.691424 2.733572 0.000000 15 C 4.867076 5.741039 3.857602 1.542199 0.000000 16 C 6.201613 7.012654 4.857653 2.518851 1.532890 17 H 7.009074 7.825406 5.748710 3.483745 2.181930 18 H 6.596520 7.454888 5.322502 2.773338 2.189190 19 H 6.296230 6.980621 4.646428 2.780477 2.182170 20 C 4.772372 5.505233 3.814277 2.541716 1.535115 21 H 5.755220 6.484192 4.894078 3.502005 2.186758 22 H 4.858947 5.423095 3.519306 2.824565 2.182644 23 H 4.039009 4.778489 3.527480 2.774991 2.183553 24 H 5.169795 6.143609 4.570624 2.160253 1.100405 25 H 4.424254 5.319632 3.482731 1.102177 2.161035 26 H 3.988257 4.656732 2.333353 1.098900 2.162689 27 H 3.877885 4.962207 4.296392 2.749275 3.072927 28 H 3.392356 4.291598 4.944092 4.690062 5.240920 29 C 3.170597 2.987820 5.205893 6.728180 7.460955 30 O 4.463842 4.341640 6.523259 7.854458 8.484354 31 H 4.995150 4.721082 6.946263 8.452184 9.029996 32 O 3.118910 2.607829 4.869799 6.762196 7.486728 33 H 3.425902 3.813833 5.516988 6.262685 7.006343 16 17 18 19 20 16 C 0.000000 17 H 1.096346 0.000000 18 H 1.097241 1.772984 0.000000 19 H 1.097989 1.769880 1.771290 0.000000 20 C 2.542158 2.775895 3.502725 2.831312 0.000000 21 H 2.803594 2.589043 3.799931 3.200164 1.096517 22 H 2.806371 3.122809 3.827773 2.651780 1.098141 23 H 3.497837 3.788515 4.346643 3.830890 1.096419 24 H 2.134416 2.490298 2.479495 3.062410 2.143889 25 H 2.724518 3.733496 2.520212 3.095401 3.482442 26 H 2.707935 3.727434 3.046632 2.511933 2.842293 27 H 4.364769 4.953568 4.417141 5.104818 3.800566 28 H 6.675860 7.259058 6.831259 7.288456 5.494409 29 C 8.941286 9.576846 9.392483 9.176176 7.079172 30 O 9.996774 10.567628 10.436930 10.313231 8.080813 31 H 10.535038 11.073858 11.047340 10.797734 8.485675 32 O 8.915180 9.550382 9.460860 9.018402 6.940548 33 H 8.485406 9.128804 8.736075 8.923783 6.991257 21 22 23 24 25 21 H 0.000000 22 H 1.770586 0.000000 23 H 1.774638 1.773724 0.000000 24 H 2.482192 3.068448 2.504102 0.000000 25 H 4.323020 3.828628 3.768407 2.462492 0.000000 26 H 3.841568 2.686022 3.206064 3.060534 1.751825 27 H 4.429153 4.630488 3.405466 2.499874 2.789528 28 H 6.142298 6.200146 4.688350 4.802125 4.881105 29 C 7.821147 7.314068 6.071179 7.487943 7.303396 30 O 8.726245 8.406629 7.029228 8.388043 8.393051 31 H 9.095188 8.737916 7.421389 8.992479 9.070020 32 O 7.698633 7.003507 5.963423 7.674601 7.456312 33 H 7.711538 7.480199 6.044228 6.776029 6.578727 26 27 28 29 30 26 H 0.000000 27 H 3.800030 0.000000 28 H 5.528794 2.468344 0.000000 29 C 7.060316 5.759666 3.865549 0.000000 30 O 8.278179 6.543677 4.368126 1.354963 0.000000 31 H 8.806750 7.305612 5.233669 1.870209 0.974526 32 O 6.925400 6.258218 4.711505 1.211918 2.244803 33 H 6.855855 4.586459 2.251490 2.115154 2.367613 31 32 33 31 H 0.000000 32 O 2.259671 0.000000 33 H 3.321653 3.250517 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751034 0.512040 0.331120 2 6 0 3.366519 1.625765 -0.560703 3 1 0 4.435865 1.751126 -0.358816 4 1 0 3.229767 1.390895 -1.621320 5 1 0 2.850214 2.570063 -0.350706 6 6 0 1.259056 0.422904 0.117109 7 6 0 0.406305 0.863925 1.137892 8 6 0 -0.973498 0.920211 0.951613 9 6 0 -1.549048 0.529123 -0.264015 10 6 0 -0.690754 0.086469 -1.279910 11 6 0 0.691877 0.036558 -1.103045 12 1 0 1.329551 -0.339944 -1.895636 13 1 0 -1.114768 -0.231496 -2.230104 14 6 0 -3.038682 0.649390 -0.499494 15 6 0 -3.926402 -0.223093 0.411058 16 6 0 -5.402282 -0.030413 0.044448 17 1 0 -6.050920 -0.635673 0.688579 18 1 0 -5.710485 1.017703 0.146432 19 1 0 -5.592572 -0.332607 -0.993843 20 6 0 -3.509177 -1.699194 0.350861 21 1 0 -4.107567 -2.310566 1.036793 22 1 0 -3.647629 -2.104049 -0.660493 23 1 0 -2.453371 -1.821337 0.620100 24 1 0 -3.802824 0.117953 1.449956 25 1 0 -3.342396 1.701951 -0.378382 26 1 0 -3.254752 0.400552 -1.547813 27 1 0 -1.608087 1.272903 1.763942 28 1 0 0.837064 1.178464 2.088045 29 6 0 3.506667 -0.788059 0.100968 30 8 0 4.508035 -0.925779 1.003308 31 1 0 4.966309 -1.751648 0.763254 32 8 0 3.335648 -1.588761 -0.792550 33 1 0 2.937435 0.808257 1.366522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5469302 0.2379239 0.2304977 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.6230031829 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.23D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956178 -0.292748 -0.003602 0.003166 Ang= -34.05 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) = -656.701117195 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0096 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 0.002635530 0.002154311 0.004313988 2 6 -0.000481975 0.000003712 -0.001561071 3 1 -0.000141218 0.000073086 -0.000085373 4 1 0.000721874 -0.000050168 0.000371664 5 1 0.001726961 0.000596605 -0.000654277 6 6 -0.004032633 -0.001074653 0.001808652 7 6 0.000249497 -0.000404219 -0.000623613 8 6 0.000589428 -0.001546810 -0.000070533 9 6 -0.000166894 0.003396207 0.003955228 10 6 0.000397404 -0.000519845 -0.001706259 11 6 0.000282083 -0.003128002 -0.001982661 12 1 -0.000459204 0.000838253 0.000355412 13 1 -0.000216552 0.000235378 0.000482417 14 6 -0.001414953 0.001712044 0.001761854 15 6 0.000323405 -0.001675145 -0.001292448 16 6 -0.001226603 -0.000431750 -0.001346498 17 1 -0.000300068 -0.000114942 0.000186882 18 1 0.000353053 -0.000001074 -0.000091232 19 1 0.000156013 -0.000092456 -0.000130321 20 6 -0.000388246 -0.000414322 -0.000677606 21 1 -0.000399624 0.000057954 0.000195255 22 1 0.000262734 0.000130223 0.000019288 23 1 -0.001319582 -0.000188252 -0.000957119 24 1 0.001480631 0.000714681 0.000605455 25 1 0.000943147 -0.000569215 -0.000967815 26 1 0.000346849 -0.000578291 -0.000852230 27 1 0.000322427 0.001211670 -0.000123368 28 1 -0.001106796 0.000260864 -0.000574131 29 6 -0.000044812 0.004518879 0.000791920 30 8 0.000897890 -0.002759419 0.000448769 31 1 0.001822927 0.000264274 -0.000925453 32 8 -0.002414898 -0.000723682 0.000284447 33 1 0.000602205 -0.001895896 -0.000959225 ------------------------------------------------------------------- Cartesian Forces: Max 0.004518879 RMS 0.001356395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005913357 RMS 0.001227323 Search for a local minimum. Step number 14 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.87D-03 DEPred=-2.58D-03 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 1.73D+00 DXNew= 6.0000D-01 5.1764D+00 Trust test= 7.23D-01 RLast= 1.73D+00 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 -1 0 -1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.00237 0.00237 0.00241 0.00245 Eigenvalues --- 0.00309 0.00411 0.00827 0.01239 0.01304 Eigenvalues --- 0.01750 0.01765 0.01766 0.01768 0.01772 Eigenvalues --- 0.01806 0.01879 0.03422 0.03578 0.03758 Eigenvalues --- 0.04717 0.04854 0.05043 0.05237 0.05356 Eigenvalues --- 0.05403 0.05431 0.05434 0.05450 0.05717 Eigenvalues --- 0.06001 0.06101 0.09678 0.13312 0.15667 Eigenvalues --- 0.15775 0.15839 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16008 0.16045 Eigenvalues --- 0.16064 0.16120 0.16621 0.16839 0.17149 Eigenvalues --- 0.19775 0.20324 0.22059 0.22647 0.23006 Eigenvalues --- 0.24053 0.24567 0.25037 0.26381 0.27249 Eigenvalues --- 0.28360 0.28422 0.28527 0.28645 0.30071 Eigenvalues --- 0.32745 0.33326 0.34607 0.34764 0.34773 Eigenvalues --- 0.34805 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34817 0.34824 Eigenvalues --- 0.34849 0.35086 0.35307 0.36033 0.38220 Eigenvalues --- 0.38315 0.40460 0.41228 0.41793 0.42140 Eigenvalues --- 0.42329 0.46350 0.78339 RFO step: Lambda=-1.68578946D-03 EMin= 1.01451906D-03 Quartic linear search produced a step of -0.12366. Iteration 1 RMS(Cart)= 0.06811266 RMS(Int)= 0.00130678 Iteration 2 RMS(Cart)= 0.00272932 RMS(Int)= 0.00014370 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00014366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93641 -0.00044 -0.00054 -0.00020 -0.00074 2.93567 R2 2.85326 0.00591 0.00109 0.01454 0.01563 2.86889 R3 2.87475 -0.00021 -0.00023 0.00100 0.00077 2.87552 R4 2.06538 0.00105 0.00099 -0.00054 0.00045 2.06583 R5 2.07007 -0.00016 -0.00027 0.00023 -0.00004 2.07002 R6 2.06903 -0.00039 0.00011 -0.00127 -0.00116 2.06788 R7 2.07213 -0.00167 -0.00026 -0.00277 -0.00303 2.06910 R8 2.64810 0.00015 -0.00042 0.00157 0.00117 2.64927 R9 2.64544 0.00080 -0.00002 0.00225 0.00225 2.64768 R10 2.63325 0.00042 -0.00002 0.00127 0.00125 2.63451 R11 2.05909 -0.00101 0.00002 -0.00207 -0.00205 2.05704 R12 2.64694 0.00091 -0.00014 0.00163 0.00147 2.64841 R13 2.05882 -0.00113 -0.00067 -0.00024 -0.00092 2.05791 R14 2.64875 -0.00091 -0.00007 -0.00121 -0.00130 2.64746 R15 2.85900 0.00194 0.00137 0.00152 0.00289 2.86189 R16 2.63577 -0.00009 -0.00030 0.00121 0.00091 2.63668 R17 2.05604 -0.00006 0.00006 -0.00022 -0.00015 2.05588 R18 2.04979 0.00022 -0.00047 0.00093 0.00046 2.05026 R19 2.91433 0.00362 -0.00034 0.00944 0.00909 2.92343 R20 2.08281 -0.00136 -0.00007 -0.00312 -0.00319 2.07962 R21 2.07662 -0.00008 0.00024 -0.00110 -0.00085 2.07577 R22 2.89674 0.00122 0.00042 0.00299 0.00342 2.90016 R23 2.90095 0.00029 0.00004 0.00063 0.00067 2.90161 R24 2.07946 0.00007 -0.00014 0.00014 0.00000 2.07946 R25 2.07179 0.00010 0.00000 0.00008 0.00007 2.07187 R26 2.07349 -0.00026 -0.00010 -0.00040 -0.00050 2.07298 R27 2.07490 -0.00003 0.00005 -0.00048 -0.00043 2.07447 R28 2.07212 -0.00003 0.00002 -0.00030 -0.00028 2.07184 R29 2.07519 0.00004 0.00001 -0.00019 -0.00018 2.07501 R30 2.07193 -0.00147 -0.00017 -0.00222 -0.00239 2.06955 R31 2.56051 0.00332 0.00002 0.00664 0.00667 2.56718 R32 2.29019 -0.00044 -0.00059 0.00148 0.00089 2.29109 R33 1.84159 0.00190 -0.00038 0.00466 0.00428 1.84586 A1 1.93089 0.00433 -0.00017 0.01363 0.01324 1.94413 A2 1.90600 -0.00277 -0.00044 -0.01306 -0.01344 1.89256 A3 1.85657 0.00059 0.00046 0.01378 0.01416 1.87074 A4 2.00306 -0.00267 0.00320 -0.02125 -0.01802 1.98505 A5 1.89526 -0.00054 -0.00085 0.00454 0.00348 1.89874 A6 1.86527 0.00121 -0.00248 0.00492 0.00251 1.86778 A7 1.94219 -0.00039 -0.00018 -0.00361 -0.00379 1.93839 A8 1.93130 0.00044 0.00005 0.00151 0.00155 1.93285 A9 1.89739 0.00124 0.00067 0.00624 0.00690 1.90428 A10 1.90181 -0.00040 -0.00002 -0.00396 -0.00398 1.89783 A11 1.90265 -0.00060 -0.00006 -0.00353 -0.00358 1.89907 A12 1.88751 -0.00031 -0.00047 0.00350 0.00300 1.89050 A13 2.07087 0.00400 -0.00320 0.01877 0.01483 2.08570 A14 2.14145 -0.00231 0.00435 -0.01154 -0.00796 2.13349 A15 2.06601 -0.00157 -0.00093 -0.00123 -0.00263 2.06337 A16 2.11520 -0.00006 0.00069 -0.00223 -0.00137 2.11382 A17 2.07771 0.00082 0.00038 0.00318 0.00346 2.08118 A18 2.09020 -0.00077 -0.00107 -0.00086 -0.00203 2.08818 A19 2.10786 0.00096 0.00028 0.00164 0.00205 2.10991 A20 2.08307 -0.00031 -0.00114 0.00290 0.00170 2.08477 A21 2.09225 -0.00065 0.00085 -0.00455 -0.00376 2.08849 A22 2.05509 -0.00073 -0.00105 0.00197 0.00055 2.05564 A23 2.11468 0.00008 0.00402 -0.00974 -0.00624 2.10843 A24 2.11205 0.00069 -0.00291 0.01050 0.00706 2.11911 A25 2.12516 -0.00036 0.00074 -0.00415 -0.00327 2.12188 A26 2.07902 0.00006 -0.00008 0.00088 0.00074 2.07976 A27 2.07899 0.00030 -0.00066 0.00327 0.00254 2.08154 A28 2.09702 0.00175 0.00025 0.00409 0.00449 2.10151 A29 2.08804 -0.00038 0.00020 0.00037 0.00047 2.08851 A30 2.09731 -0.00136 -0.00040 -0.00416 -0.00465 2.09266 A31 2.01517 0.00197 0.00369 -0.00759 -0.00391 2.01126 A32 1.90724 -0.00136 -0.00122 -0.00364 -0.00486 1.90238 A33 1.90083 0.00024 -0.00164 0.00805 0.00641 1.90724 A34 1.89313 -0.00033 0.00049 -0.00351 -0.00304 1.89009 A35 1.89859 -0.00136 -0.00109 -0.00054 -0.00164 1.89696 A36 1.84097 0.00074 -0.00063 0.00871 0.00809 1.84906 A37 1.91973 0.00021 0.00082 -0.00098 -0.00014 1.91959 A38 1.94378 0.00279 -0.00019 0.01211 0.01193 1.95570 A39 1.89383 -0.00157 0.00019 -0.00968 -0.00949 1.88433 A40 1.95322 -0.00293 -0.00142 -0.00719 -0.00861 1.94460 A41 1.87021 0.00114 0.00024 0.00437 0.00461 1.87483 A42 1.88022 0.00032 0.00040 0.00091 0.00134 1.88157 A43 1.93877 0.00044 -0.00007 0.00198 0.00191 1.94068 A44 1.94796 -0.00042 -0.00024 -0.00159 -0.00182 1.94613 A45 1.93738 -0.00016 0.00012 -0.00165 -0.00152 1.93585 A46 1.88237 -0.00006 0.00008 -0.00060 -0.00052 1.88185 A47 1.87665 -0.00004 0.00001 0.00097 0.00098 1.87763 A48 1.87771 0.00026 0.00010 0.00098 0.00108 1.87878 A49 1.94258 -0.00079 0.00003 -0.00460 -0.00457 1.93801 A50 1.93515 0.00005 -0.00033 0.00030 -0.00003 1.93512 A51 1.93822 0.00115 0.00064 0.00342 0.00407 1.94228 A52 1.87733 0.00020 0.00015 0.00030 0.00045 1.87778 A53 1.88576 -0.00015 -0.00017 0.00039 0.00023 1.88599 A54 1.88230 -0.00049 -0.00035 0.00023 -0.00013 1.88218 A55 1.93179 0.00251 -0.00168 0.01127 0.00961 1.94140 A56 2.22193 -0.00361 0.00285 -0.01474 -0.01188 2.21005 A57 2.12719 0.00117 -0.00093 0.00377 0.00287 2.13006 A58 1.84380 0.00120 -0.00050 0.00629 0.00579 1.84959 D1 3.06665 0.00155 -0.00223 0.01946 0.01731 3.08396 D2 -1.09941 0.00109 -0.00234 0.01303 0.01076 -1.08865 D3 0.97102 0.00173 -0.00248 0.02203 0.01964 0.99066 D4 -0.99575 -0.00081 0.00147 -0.00773 -0.00627 -1.00203 D5 1.12138 -0.00127 0.00135 -0.01417 -0.01283 1.10856 D6 -3.09137 -0.00063 0.00122 -0.00517 -0.00394 -3.09532 D7 1.01145 -0.00044 -0.00140 -0.00117 -0.00264 1.00881 D8 3.12859 -0.00090 -0.00151 -0.00760 -0.00919 3.11940 D9 -1.08417 -0.00026 -0.00164 0.00140 -0.00031 -1.08448 D10 -1.89882 -0.00189 0.04828 -0.05542 -0.00726 -1.90608 D11 1.13524 -0.00071 0.05079 0.01083 0.06163 1.19687 D12 2.21818 0.00036 0.04651 -0.03266 0.01383 2.23201 D13 -1.03094 0.00154 0.04902 0.03359 0.08272 -0.94823 D14 0.13253 0.00093 0.04825 -0.02846 0.01973 0.15226 D15 -3.11660 0.00211 0.05075 0.03779 0.08862 -3.02798 D16 1.62305 0.00028 -0.03419 0.08302 0.04870 1.67175 D17 -1.44654 -0.00109 -0.03961 0.07793 0.03826 -1.40828 D18 -2.48083 0.00181 -0.03235 0.07479 0.04250 -2.43833 D19 0.73277 0.00045 -0.03776 0.06970 0.03206 0.76482 D20 -0.37855 0.00033 -0.03325 0.07080 0.03753 -0.34102 D21 2.83505 -0.00104 -0.03866 0.06571 0.02709 2.86214 D22 3.03838 0.00089 0.00327 0.04348 0.04716 3.08553 D23 -0.09031 0.00071 0.00295 0.03582 0.03913 -0.05118 D24 -0.00038 -0.00017 0.00059 -0.01916 -0.01858 -0.01896 D25 -3.12907 -0.00035 0.00027 -0.02681 -0.02661 3.12751 D26 -3.04174 -0.00123 -0.00350 -0.04466 -0.04767 -3.08941 D27 0.14332 -0.00148 -0.00468 -0.05247 -0.05673 0.08659 D28 -0.00740 0.00027 -0.00110 0.02259 0.02141 0.01401 D29 -3.10552 0.00002 -0.00229 0.01477 0.01235 -3.09317 D30 0.00593 0.00000 0.00018 -0.00047 -0.00014 0.00579 D31 -3.13601 0.00001 -0.00065 -0.00317 -0.00373 -3.13974 D32 3.13453 0.00019 0.00051 0.00727 0.00796 -3.14070 D33 -0.00741 0.00020 -0.00032 0.00457 0.00437 -0.00305 D34 -0.00353 0.00007 -0.00042 0.01631 0.01584 0.01230 D35 -3.08948 -0.00080 -0.00189 -0.03961 -0.04130 -3.13078 D36 3.13841 0.00006 0.00042 0.01903 0.01943 -3.12535 D37 0.05246 -0.00081 -0.00105 -0.03689 -0.03770 0.01475 D38 -0.00436 0.00004 -0.00011 -0.01275 -0.01292 -0.01728 D39 3.13170 0.00003 0.00032 -0.01195 -0.01165 3.12005 D40 3.08168 0.00089 0.00154 0.04241 0.04414 3.12582 D41 -0.06545 0.00087 0.00197 0.04321 0.04541 -0.02004 D42 -1.11457 0.00013 0.05803 -0.05002 0.00800 -1.10657 D43 1.02454 0.00004 0.06040 -0.06298 -0.00256 1.02199 D44 3.02734 0.00032 0.05815 -0.05022 0.00792 3.03526 D45 2.08449 -0.00072 0.05647 -0.10746 -0.05101 2.03348 D46 -2.05959 -0.00081 0.05884 -0.12042 -0.06156 -2.12115 D47 -0.05680 -0.00053 0.05659 -0.10766 -0.05108 -0.10788 D48 0.00995 -0.00021 0.00089 -0.00682 -0.00580 0.00415 D49 3.10784 0.00007 0.00209 0.00115 0.00341 3.11125 D50 -3.12611 -0.00019 0.00046 -0.00762 -0.00707 -3.13318 D51 -0.02822 0.00008 0.00166 0.00035 0.00214 -0.02608 D52 -3.11773 -0.00028 -0.01629 -0.00699 -0.02328 -3.14102 D53 -0.94193 -0.00192 -0.01766 -0.00834 -0.02598 -0.96790 D54 1.12477 -0.00086 -0.01716 -0.00610 -0.02328 1.10149 D55 1.01885 0.00036 -0.01775 0.00592 -0.01184 1.00701 D56 -3.08853 -0.00127 -0.01912 0.00457 -0.01453 -3.10306 D57 -1.02184 -0.00022 -0.01862 0.00680 -0.01183 -1.03367 D58 -0.97526 0.00037 -0.01670 -0.00221 -0.01892 -0.99418 D59 1.20055 -0.00127 -0.01807 -0.00356 -0.02161 1.17893 D60 -3.01595 -0.00021 -0.01757 -0.00133 -0.01891 -3.03486 D61 -3.13151 0.00109 -0.00108 0.02222 0.02115 -3.11036 D62 -1.03004 0.00102 -0.00118 0.02173 0.02055 -1.00949 D63 1.06455 0.00096 -0.00113 0.02078 0.01966 1.08421 D64 0.98131 -0.00057 -0.00042 0.01242 0.01200 0.99331 D65 3.08278 -0.00064 -0.00052 0.01193 0.01140 3.09419 D66 -1.10581 -0.00070 -0.00047 0.01099 0.01051 -1.09530 D67 -1.07613 -0.00002 -0.00027 0.01265 0.01238 -1.06376 D68 1.02533 -0.00009 -0.00037 0.01216 0.01178 1.03712 D69 3.11992 -0.00015 -0.00031 0.01121 0.01089 3.13082 D70 3.09130 0.00013 -0.00064 0.02230 0.02167 3.11297 D71 -1.10285 -0.00010 -0.00066 0.01983 0.01920 -1.08365 D72 0.98956 0.00007 -0.00089 0.02259 0.02172 1.01128 D73 -1.03500 0.00031 -0.00075 0.02471 0.02394 -1.01106 D74 1.05403 0.00008 -0.00077 0.02225 0.02147 1.07550 D75 -3.13674 0.00026 -0.00100 0.02500 0.02399 -3.11275 D76 1.01646 0.00024 -0.00102 0.02651 0.02548 1.04194 D77 3.10550 0.00000 -0.00103 0.02405 0.02301 3.12850 D78 -1.08528 0.00018 -0.00126 0.02680 0.02553 -1.05975 D79 -3.09392 -0.00013 0.00044 0.05291 0.05326 -3.04066 D80 -0.01977 0.00092 0.00558 0.05675 0.06242 0.04265 Item Value Threshold Converged? Maximum Force 0.005913 0.000450 NO RMS Force 0.001227 0.000300 NO Maximum Displacement 0.265787 0.001800 NO RMS Displacement 0.068098 0.001200 NO Predicted change in Energy=-9.839269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117908 0.248197 0.334409 2 6 0 0.078222 1.512987 1.214850 3 1 0 1.110324 1.586103 1.574493 4 1 0 -0.162436 2.419151 0.650596 5 1 0 -0.593187 1.456534 2.077913 6 6 0 -1.564080 0.095939 -0.101694 7 6 0 -2.345433 -0.931775 0.444846 8 6 0 -3.694630 -1.062061 0.118859 9 6 0 -4.308807 -0.171486 -0.772096 10 6 0 -3.518461 0.840458 -1.332500 11 6 0 -2.169157 0.979155 -1.005506 12 1 0 -1.575373 1.755143 -1.477077 13 1 0 -3.967384 1.531800 -2.042495 14 6 0 -5.777948 -0.306362 -1.114132 15 6 0 -6.168952 -1.616128 -1.838613 16 6 0 -7.676331 -1.626273 -2.126719 17 1 0 -7.980758 -2.560919 -2.612334 18 1 0 -8.262524 -1.520081 -1.205601 19 1 0 -7.953264 -0.800167 -2.794507 20 6 0 -5.351650 -1.832054 -3.120431 21 1 0 -5.621388 -2.778034 -3.604566 22 1 0 -5.535816 -1.025488 -3.842404 23 1 0 -4.277484 -1.853528 -2.908124 24 1 0 -5.957722 -2.455746 -1.159413 25 1 0 -6.369334 -0.233587 -0.188906 26 1 0 -6.085092 0.545187 -1.736316 27 1 0 -4.276629 -1.869534 0.560654 28 1 0 -1.888788 -1.635402 1.138601 29 6 0 0.867636 0.310224 -0.823305 30 8 0 1.995031 -0.395989 -0.548095 31 1 0 2.605350 -0.228738 -1.292176 32 8 0 0.740730 0.945689 -1.847986 33 1 0 0.158829 -0.615909 0.944169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553492 0.000000 3 H 2.199172 1.095410 0.000000 4 H 2.194311 1.094272 1.779739 0.000000 5 H 2.173884 1.094922 1.781058 1.774658 0.000000 6 C 1.518151 2.537414 3.490362 2.815645 2.746732 7 C 2.523172 3.527588 4.422451 4.004562 3.382499 8 C 3.815256 4.697498 5.676199 4.987783 4.449738 9 C 4.354782 5.102101 6.161379 5.091939 4.957705 10 C 3.833160 4.458409 5.516542 4.205691 4.535161 11 C 2.556813 3.204009 4.216607 2.973750 3.495575 12 H 2.770664 3.168516 4.068615 2.638995 3.700245 13 H 4.702742 5.193995 6.234475 4.745288 5.326222 14 C 5.868718 6.559643 7.632720 6.486652 6.338667 15 C 6.694241 7.625102 8.653984 7.652312 7.474596 16 C 8.167040 9.008559 10.060996 8.974271 8.795087 17 H 8.854311 9.807712 10.833978 9.827205 9.628839 18 H 8.475447 9.199246 10.258049 9.196436 8.857789 19 H 8.501881 9.269865 10.340748 9.106577 9.110648 20 C 6.607224 7.711516 8.688108 7.695539 7.776925 21 H 7.413628 8.609599 9.549047 8.655477 8.689358 22 H 6.958575 7.971016 8.962943 7.805498 8.101862 23 H 5.677442 6.877829 7.807266 6.917651 7.027882 24 H 6.606530 7.603986 8.588834 7.786276 7.386776 25 H 6.291765 6.825836 7.897223 6.802012 6.431085 26 H 6.323242 6.901628 7.988678 6.654844 6.748327 27 H 4.672358 5.552850 6.479858 5.943693 5.189657 28 H 2.707523 3.713125 4.422982 4.433716 3.481516 29 C 1.521659 2.494773 2.726940 2.771463 3.444575 30 O 2.378719 3.228982 3.035915 3.743867 4.126334 31 H 3.207706 3.962973 3.707633 4.294918 4.942497 32 O 2.446754 3.184605 3.501442 3.038044 4.177676 33 H 1.093192 2.147548 2.480223 3.066102 2.479097 6 7 8 9 10 6 C 0.000000 7 C 1.401933 0.000000 8 C 2.434924 1.394121 0.000000 9 C 2.838042 2.431836 1.401478 0.000000 10 C 2.426684 2.770516 2.399387 1.400975 0.000000 11 C 1.401094 2.405462 2.785289 2.440606 1.395272 12 H 2.155172 3.392095 3.869742 3.417683 2.152473 13 H 3.406505 3.858341 3.387325 2.152131 1.087925 14 C 4.352420 3.821479 2.536052 1.514448 2.543258 15 C 5.210845 4.505754 3.203272 2.585457 3.649119 16 C 6.665310 5.959341 4.605963 3.910451 4.899330 17 H 7.384847 6.614933 5.298762 4.751746 5.754949 18 H 6.978487 6.171064 4.778036 4.199822 5.300413 19 H 6.991132 6.477537 5.166454 4.215145 4.949404 20 C 5.213024 4.749635 3.719086 3.059360 3.701297 21 H 6.082070 5.526145 4.529995 4.066921 4.762150 22 H 5.570026 5.344888 4.368398 3.414917 3.721706 23 H 4.363375 3.978047 3.182572 2.718982 3.211895 24 H 5.189794 4.236126 2.949224 2.843727 4.104256 25 H 4.817329 4.132903 2.816936 2.142367 3.254053 26 H 4.828392 4.574268 3.426256 2.144418 2.614928 27 H 3.414632 2.149958 1.088998 2.158848 3.391593 28 H 2.154370 1.088537 2.151665 3.413255 3.859022 29 C 2.545561 3.670774 4.856451 5.199060 4.447276 30 O 3.620572 4.484711 5.767212 6.311811 5.704620 31 H 4.348196 5.293558 6.509624 6.933926 6.216579 32 O 3.013927 4.278592 5.250901 5.282371 4.291562 33 H 2.137516 2.573019 3.966023 4.806543 4.563626 11 12 13 14 15 11 C 0.000000 12 H 1.084949 0.000000 13 H 2.148112 2.468055 0.000000 14 C 3.832457 4.695015 2.742051 0.000000 15 C 4.840240 5.709390 3.846807 1.547012 0.000000 16 C 6.194703 7.005547 4.872043 2.524155 1.534699 17 H 6.992048 7.806801 5.760403 3.489987 2.184929 18 H 6.589032 7.451092 5.335035 2.766695 2.189286 19 H 6.310500 6.995907 4.678764 2.792760 2.182497 20 C 4.743845 5.461580 3.793897 2.556306 1.535468 21 H 5.726210 6.437867 4.873445 3.512256 2.183676 22 H 4.837456 5.386259 3.498482 2.831826 2.182864 23 H 4.011122 4.729884 3.507980 2.804198 2.185832 24 H 5.116196 6.085843 4.543326 2.157365 1.100404 25 H 4.447367 5.347569 3.510235 1.100489 2.161737 26 H 4.007114 4.676405 2.356234 1.098448 2.165359 27 H 3.874187 4.958570 4.294310 2.739046 3.066200 28 H 3.392891 4.293693 4.946828 4.686866 5.213826 29 C 3.114927 2.912645 5.133818 6.680459 7.365816 30 O 4.409162 4.270617 6.442050 7.794077 8.354927 31 H 4.933264 4.631243 6.845678 8.385547 8.900102 32 O 3.029576 2.481355 4.748442 6.678273 7.369308 33 H 3.430012 3.806807 5.527970 6.291084 6.984635 16 17 18 19 20 16 C 0.000000 17 H 1.096386 0.000000 18 H 1.096976 1.772465 0.000000 19 H 1.097762 1.770364 1.771592 0.000000 20 C 2.536523 2.775178 3.498154 2.817696 0.000000 21 H 2.780895 2.568714 3.783263 3.163195 1.096369 22 H 2.808259 3.138210 3.825217 2.644412 1.098048 23 H 3.494910 3.781815 4.346298 3.825420 1.095156 24 H 2.139468 2.492933 2.487913 3.065397 2.145206 25 H 2.720833 3.726414 2.504576 3.101452 3.490646 26 H 2.720238 3.742840 3.047655 2.533735 2.846925 27 H 4.340406 4.926098 4.373686 5.091002 3.835031 28 H 6.645153 7.213750 6.792134 7.276319 5.492671 29 C 8.857103 9.473022 9.319655 9.106420 6.967471 30 O 9.876280 10.414623 10.339890 10.206778 7.915360 31 H 10.409732 10.920053 10.944667 10.680255 8.320275 32 O 8.805657 9.431059 9.356883 8.917929 6.815575 33 H 8.475903 9.093110 8.738319 8.934076 6.954521 21 22 23 24 25 21 H 0.000000 22 H 1.770680 0.000000 23 H 1.773645 1.772548 0.000000 24 H 2.489129 3.069541 2.498771 0.000000 25 H 4.324392 3.830131 3.793968 2.459532 0.000000 26 H 3.840466 2.684088 3.224037 3.058536 1.755495 27 H 4.470214 4.656703 3.468816 2.475551 2.759996 28 H 6.142926 6.203484 4.704193 4.744477 4.878796 29 C 7.705853 7.204393 5.958234 7.372182 7.285048 30 O 8.545525 8.243931 6.858470 8.237876 8.373649 31 H 8.917694 8.568375 7.254284 8.848921 9.042244 32 O 7.578142 6.874465 5.843114 7.544081 7.395691 33 H 7.666595 7.450370 6.004394 6.724750 6.636788 26 27 28 29 30 26 H 0.000000 27 H 3.791766 0.000000 28 H 5.534355 2.467919 0.000000 29 C 7.016354 5.755879 3.902872 0.000000 30 O 8.221075 6.537154 4.411932 1.358491 0.000000 31 H 8.736132 7.313469 5.299496 1.878821 0.976790 32 O 6.838474 6.237060 4.743005 1.212391 2.250130 33 H 6.893454 4.625143 2.295628 2.117568 2.376311 31 32 33 31 H 0.000000 32 O 2.272665 0.000000 33 H 3.337155 3.251665 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.761947 0.521877 0.350813 2 6 0 3.450933 1.599700 -0.530626 3 1 0 4.523352 1.657833 -0.315080 4 1 0 3.317639 1.374604 -1.593168 5 1 0 2.996323 2.574477 -0.325703 6 6 0 1.262349 0.490603 0.116271 7 6 0 0.397410 0.958798 1.115315 8 6 0 -0.980699 1.007403 0.910315 9 6 0 -1.543391 0.582189 -0.300764 10 6 0 -0.676890 0.094637 -1.287779 11 6 0 0.703588 0.049055 -1.090330 12 1 0 1.347105 -0.360031 -1.862113 13 1 0 -1.091509 -0.260342 -2.228875 14 6 0 -3.039427 0.648840 -0.526569 15 6 0 -3.888432 -0.240728 0.412103 16 6 0 -5.378229 -0.081870 0.079585 17 1 0 -6.001049 -0.680428 0.754778 18 1 0 -5.699934 0.963445 0.164316 19 1 0 -5.588341 -0.412639 -0.945855 20 6 0 -3.455821 -1.713010 0.358293 21 1 0 -4.048316 -2.322906 1.050392 22 1 0 -3.595217 -2.125170 -0.649875 23 1 0 -2.399588 -1.826977 0.624283 24 1 0 -3.741073 0.115843 1.442652 25 1 0 -3.373229 1.691001 -0.410149 26 1 0 -3.261689 0.375253 -1.566923 27 1 0 -1.627391 1.377657 1.704430 28 1 0 0.812707 1.293463 2.064231 29 6 0 3.448594 -0.813254 0.103044 30 8 0 4.402895 -1.056855 1.038707 31 1 0 4.853328 -1.876274 0.756251 32 8 0 3.254056 -1.564857 -0.828159 33 1 0 2.949680 0.789436 1.393999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5003689 0.2415884 0.2329556 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.2625739330 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.21D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001247 0.000791 0.002194 Ang= 0.30 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) = -656.702161040 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 0.000070406 0.001341702 0.002354440 2 6 -0.000315989 -0.000856413 -0.001222766 3 1 0.000009271 0.000017786 0.000067160 4 1 0.000205211 -0.000044033 -0.000063769 5 1 0.000697544 0.000372700 -0.000136495 6 6 -0.001094778 -0.001629056 -0.001419377 7 6 0.000512143 0.000857849 -0.000030806 8 6 0.000613533 0.000027876 0.000471949 9 6 0.000042736 -0.000408050 0.000236176 10 6 0.000200665 -0.000447094 0.000074862 11 6 -0.000549828 -0.000563876 -0.000041726 12 1 -0.000524166 0.000154609 0.000569143 13 1 0.000028602 0.000192373 0.000252245 14 6 -0.000297238 0.000634120 0.000904706 15 6 -0.000221929 -0.000824499 -0.000500922 16 6 -0.000383655 -0.000241998 -0.000287989 17 1 -0.000019805 -0.000043053 0.000079696 18 1 0.000068981 0.000051113 -0.000049747 19 1 0.000031682 -0.000012835 -0.000145375 20 6 -0.000472795 0.000356857 0.000167183 21 1 -0.000233129 -0.000016551 0.000113413 22 1 0.000166441 0.000109091 -0.000063635 23 1 -0.000430080 -0.000035836 -0.000544074 24 1 0.000860252 0.000359224 0.000105156 25 1 -0.000148499 -0.000235008 -0.000661469 26 1 0.000459695 -0.000021371 -0.000441358 27 1 0.000512202 0.000882226 0.000218014 28 1 -0.000523839 0.000063535 0.000085842 29 6 0.000855752 0.001862126 -0.000966268 30 8 0.000078045 0.000743993 0.000100153 31 1 -0.000738499 -0.000898889 -0.000311592 32 8 0.000478137 -0.000550727 0.001257899 33 1 0.000062929 -0.001197892 -0.000170669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002354440 RMS 0.000612645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673191 RMS 0.000492347 Search for a local minimum. Step number 15 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -1.04D-03 DEPred=-9.84D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 1.0091D+00 8.3287D-01 Trust test= 1.06D+00 RLast= 2.78D-01 DXMaxT set to 8.33D-01 ITU= 1 1 1 1 0 -1 0 -1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.00232 0.00237 0.00238 0.00242 Eigenvalues --- 0.00302 0.00466 0.00779 0.01227 0.01558 Eigenvalues --- 0.01654 0.01764 0.01766 0.01767 0.01774 Eigenvalues --- 0.01782 0.01913 0.03417 0.03631 0.03881 Eigenvalues --- 0.04719 0.04817 0.04901 0.05187 0.05364 Eigenvalues --- 0.05396 0.05436 0.05448 0.05459 0.05652 Eigenvalues --- 0.05941 0.05978 0.09597 0.13303 0.15265 Eigenvalues --- 0.15777 0.15926 0.15967 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16008 0.16031 Eigenvalues --- 0.16089 0.16126 0.16473 0.16813 0.16973 Eigenvalues --- 0.18983 0.19949 0.21965 0.23018 0.23223 Eigenvalues --- 0.23967 0.24650 0.25205 0.26523 0.26957 Eigenvalues --- 0.28339 0.28425 0.28512 0.28595 0.30274 Eigenvalues --- 0.32736 0.32991 0.34624 0.34685 0.34768 Eigenvalues --- 0.34785 0.34808 0.34810 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34818 Eigenvalues --- 0.34837 0.35018 0.35088 0.36245 0.37185 Eigenvalues --- 0.38360 0.40464 0.41109 0.41785 0.42016 Eigenvalues --- 0.42299 0.46300 0.78451 RFO step: Lambda=-1.06304864D-03 EMin= 1.01263045D-03 Quartic linear search produced a step of 0.14560. Iteration 1 RMS(Cart)= 0.09569263 RMS(Int)= 0.00389893 Iteration 2 RMS(Cart)= 0.00605704 RMS(Int)= 0.00006572 Iteration 3 RMS(Cart)= 0.00004658 RMS(Int)= 0.00005681 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93567 -0.00110 -0.00011 -0.00435 -0.00446 2.93121 R2 2.86889 0.00167 0.00228 0.00852 0.01080 2.87968 R3 2.87552 0.00042 0.00011 0.00275 0.00286 2.87838 R4 2.06583 0.00087 0.00007 0.00172 0.00178 2.06762 R5 2.07002 0.00003 -0.00001 0.00011 0.00010 2.07012 R6 2.06788 -0.00005 -0.00017 -0.00081 -0.00098 2.06690 R7 2.06910 -0.00055 -0.00044 -0.00219 -0.00264 2.06647 R8 2.64927 -0.00095 0.00017 -0.00199 -0.00181 2.64746 R9 2.64768 -0.00015 0.00033 0.00014 0.00048 2.64817 R10 2.63451 -0.00037 0.00018 -0.00020 -0.00002 2.63448 R11 2.05704 -0.00021 -0.00030 -0.00107 -0.00137 2.05567 R12 2.64841 0.00028 0.00021 0.00138 0.00158 2.64999 R13 2.05791 -0.00084 -0.00013 -0.00181 -0.00194 2.05596 R14 2.64746 -0.00059 -0.00019 -0.00147 -0.00167 2.64578 R15 2.86189 0.00089 0.00042 0.00259 0.00301 2.86491 R16 2.63668 -0.00041 0.00013 -0.00051 -0.00037 2.63631 R17 2.05588 -0.00005 -0.00002 -0.00021 -0.00023 2.05565 R18 2.05026 -0.00042 0.00007 -0.00029 -0.00023 2.05003 R19 2.92343 0.00096 0.00132 0.00687 0.00819 2.93162 R20 2.07962 -0.00049 -0.00046 -0.00289 -0.00335 2.07627 R21 2.07577 0.00010 -0.00012 -0.00032 -0.00045 2.07532 R22 2.90016 0.00037 0.00050 0.00196 0.00245 2.90261 R23 2.90161 -0.00029 0.00010 -0.00182 -0.00172 2.89990 R24 2.07946 -0.00004 0.00000 -0.00037 -0.00037 2.07910 R25 2.07187 0.00001 0.00001 0.00004 0.00005 2.07192 R26 2.07298 -0.00008 -0.00007 -0.00038 -0.00045 2.07253 R27 2.07447 0.00007 -0.00006 -0.00009 -0.00015 2.07432 R28 2.07184 0.00002 -0.00004 -0.00012 -0.00016 2.07167 R29 2.07501 0.00010 -0.00003 0.00012 0.00009 2.07510 R30 2.06955 -0.00053 -0.00035 -0.00102 -0.00137 2.06818 R31 2.56718 -0.00052 0.00097 0.00102 0.00199 2.56917 R32 2.29109 -0.00140 0.00013 -0.00025 -0.00012 2.29096 R33 1.84586 -0.00038 0.00062 0.00081 0.00143 1.84730 A1 1.94413 0.00155 0.00193 0.01383 0.01553 1.95966 A2 1.89256 -0.00165 -0.00196 -0.01229 -0.01415 1.87841 A3 1.87074 0.00061 0.00206 0.01534 0.01733 1.88807 A4 1.98505 0.00003 -0.00262 -0.01345 -0.01602 1.96902 A5 1.89874 -0.00080 0.00051 -0.00357 -0.00334 1.89540 A6 1.86778 0.00025 0.00037 0.00148 0.00189 1.86967 A7 1.93839 -0.00012 -0.00055 -0.00336 -0.00391 1.93448 A8 1.93285 -0.00014 0.00023 -0.00101 -0.00081 1.93204 A9 1.90428 0.00081 0.00100 0.00966 0.01066 1.91494 A10 1.89783 -0.00004 -0.00058 -0.00366 -0.00426 1.89357 A11 1.89907 -0.00039 -0.00052 -0.00410 -0.00461 1.89446 A12 1.89050 -0.00014 0.00044 0.00250 0.00290 1.89341 A13 2.08570 -0.00023 0.00216 0.00578 0.00772 2.09342 A14 2.13349 0.00077 -0.00116 -0.00345 -0.00483 2.12866 A15 2.06337 -0.00054 -0.00038 -0.00182 -0.00234 2.06103 A16 2.11382 0.00015 -0.00020 -0.00102 -0.00118 2.11265 A17 2.08118 0.00037 0.00050 0.00401 0.00449 2.08566 A18 2.08818 -0.00052 -0.00030 -0.00298 -0.00330 2.08488 A19 2.10991 0.00050 0.00030 0.00281 0.00312 2.11304 A20 2.08477 -0.00051 0.00025 -0.00074 -0.00050 2.08427 A21 2.08849 0.00001 -0.00055 -0.00206 -0.00262 2.08587 A22 2.05564 -0.00079 0.00008 -0.00169 -0.00172 2.05391 A23 2.10843 0.00123 -0.00091 -0.00271 -0.00374 2.10470 A24 2.11911 -0.00044 0.00103 0.00439 0.00530 2.12442 A25 2.12188 0.00018 -0.00048 -0.00156 -0.00201 2.11987 A26 2.07976 0.00000 0.00011 0.00118 0.00128 2.08104 A27 2.08154 -0.00018 0.00037 0.00039 0.00074 2.08228 A28 2.10151 0.00051 0.00065 0.00364 0.00432 2.10583 A29 2.08851 -0.00006 0.00007 0.00065 0.00067 2.08917 A30 2.09266 -0.00044 -0.00068 -0.00396 -0.00469 2.08797 A31 2.01126 0.00112 -0.00057 -0.00605 -0.00663 2.00463 A32 1.90238 -0.00033 -0.00071 0.00437 0.00364 1.90602 A33 1.90724 -0.00016 0.00093 0.00054 0.00145 1.90869 A34 1.89009 -0.00035 -0.00044 -0.00177 -0.00222 1.88787 A35 1.89696 -0.00065 -0.00024 -0.00208 -0.00232 1.89463 A36 1.84906 0.00031 0.00118 0.00600 0.00717 1.85623 A37 1.91959 0.00034 -0.00002 0.00285 0.00284 1.92242 A38 1.95570 0.00073 0.00174 0.00439 0.00614 1.96184 A39 1.88433 -0.00058 -0.00138 -0.00777 -0.00915 1.87518 A40 1.94460 -0.00118 -0.00125 -0.00572 -0.00698 1.93762 A41 1.87483 0.00041 0.00067 0.00588 0.00656 1.88139 A42 1.88157 0.00029 0.00020 0.00029 0.00051 1.88207 A43 1.94068 0.00001 0.00028 0.00057 0.00085 1.94153 A44 1.94613 -0.00004 -0.00027 -0.00036 -0.00063 1.94551 A45 1.93585 -0.00003 -0.00022 -0.00133 -0.00155 1.93430 A46 1.88185 0.00001 -0.00008 -0.00011 -0.00019 1.88167 A47 1.87763 0.00000 0.00014 0.00039 0.00053 1.87815 A48 1.87878 0.00006 0.00016 0.00091 0.00106 1.87985 A49 1.93801 -0.00048 -0.00067 -0.00424 -0.00490 1.93311 A50 1.93512 0.00007 0.00000 0.00149 0.00148 1.93660 A51 1.94228 0.00071 0.00059 0.00241 0.00300 1.94529 A52 1.87778 0.00010 0.00006 0.00039 0.00046 1.87823 A53 1.88599 -0.00008 0.00003 0.00035 0.00038 1.88637 A54 1.88218 -0.00035 -0.00002 -0.00038 -0.00041 1.88177 A55 1.94140 -0.00013 0.00140 0.00489 0.00628 1.94768 A56 2.21005 0.00034 -0.00173 -0.00611 -0.00785 2.20220 A57 2.13006 -0.00018 0.00042 0.00129 0.00171 2.13177 A58 1.84959 -0.00021 0.00084 0.00136 0.00220 1.85179 D1 3.08396 0.00018 0.00252 0.01309 0.01572 3.09967 D2 -1.08865 -0.00004 0.00157 0.00552 0.00719 -1.08145 D3 0.99066 0.00021 0.00286 0.01404 0.01702 1.00769 D4 -1.00203 0.00011 -0.00091 -0.00341 -0.00433 -1.00636 D5 1.10856 -0.00011 -0.00187 -0.01098 -0.01285 1.09570 D6 -3.09532 0.00014 -0.00057 -0.00246 -0.00302 -3.09834 D7 1.00881 -0.00010 -0.00038 0.00007 -0.00043 1.00838 D8 3.11940 -0.00033 -0.00134 -0.00750 -0.00896 3.11044 D9 -1.08448 -0.00007 -0.00004 0.00102 0.00087 -1.08361 D10 -1.90608 -0.00065 -0.00106 -0.03463 -0.03573 -1.94181 D11 1.19687 -0.00083 0.00897 -0.01880 -0.00982 1.18705 D12 2.23201 0.00031 0.00201 -0.01899 -0.01693 2.21508 D13 -0.94823 0.00013 0.01204 -0.00316 0.00898 -0.93925 D14 0.15226 0.00052 0.00287 -0.00984 -0.00705 0.14521 D15 -3.02798 0.00035 0.01290 0.00599 0.01886 -3.00911 D16 1.67175 0.00029 0.00709 0.10175 0.10875 1.78050 D17 -1.40828 -0.00028 0.00557 0.10047 0.10595 -1.30233 D18 -2.43833 0.00107 0.00619 0.10087 0.10717 -2.33117 D19 0.76482 0.00050 0.00467 0.09959 0.10437 0.86919 D20 -0.34102 0.00026 0.00546 0.08922 0.09466 -0.24636 D21 2.86214 -0.00031 0.00394 0.08793 0.09186 2.95400 D22 3.08553 0.00023 0.00687 0.02735 0.03433 3.11987 D23 -0.05118 0.00021 0.00570 0.02412 0.02991 -0.02127 D24 -0.01896 0.00037 -0.00271 0.01220 0.00948 -0.00948 D25 3.12751 0.00035 -0.00387 0.00897 0.00506 3.13257 D26 -3.08941 -0.00020 -0.00694 -0.02685 -0.03363 -3.12304 D27 0.08659 -0.00035 -0.00826 -0.03795 -0.04609 0.04051 D28 0.01401 -0.00037 0.00312 -0.01105 -0.00797 0.00604 D29 -3.09317 -0.00052 0.00180 -0.02215 -0.02042 -3.11359 D30 0.00579 0.00000 -0.00002 0.00043 0.00044 0.00623 D31 -3.13974 0.00012 -0.00054 0.00220 0.00168 -3.13806 D32 -3.14070 0.00002 0.00116 0.00369 0.00488 -3.13582 D33 -0.00305 0.00014 0.00064 0.00546 0.00612 0.00308 D34 0.01230 -0.00035 0.00231 -0.01390 -0.01163 0.00067 D35 -3.13078 -0.00016 -0.00601 -0.02289 -0.02884 3.12356 D36 -3.12535 -0.00047 0.00283 -0.01568 -0.01288 -3.13822 D37 0.01475 -0.00028 -0.00549 -0.02467 -0.03009 -0.01533 D38 -0.01728 0.00035 -0.00188 0.01507 0.01317 -0.00411 D39 3.12005 0.00041 -0.00170 0.01904 0.01733 3.13739 D40 3.12582 0.00016 0.00643 0.02412 0.03059 -3.12678 D41 -0.02004 0.00022 0.00661 0.02809 0.03476 0.01472 D42 -1.10657 -0.00050 0.00116 -0.03923 -0.03806 -1.14463 D43 1.02199 -0.00043 -0.00037 -0.04242 -0.04280 0.97919 D44 3.03526 -0.00032 0.00115 -0.03257 -0.03141 3.00386 D45 2.03348 -0.00030 -0.00743 -0.04855 -0.05599 1.97749 D46 -2.12115 -0.00023 -0.00896 -0.05174 -0.06072 -2.18188 D47 -0.10788 -0.00013 -0.00744 -0.04189 -0.04933 -0.15721 D48 0.00415 0.00002 -0.00085 -0.00262 -0.00342 0.00072 D49 3.11125 0.00017 0.00050 0.00860 0.00913 3.12037 D50 -3.13318 -0.00004 -0.00103 -0.00659 -0.00759 -3.14078 D51 -0.02608 0.00012 0.00031 0.00463 0.00496 -0.02113 D52 -3.14102 -0.00008 -0.00339 -0.03425 -0.03765 3.10451 D53 -0.96790 -0.00083 -0.00378 -0.03640 -0.04017 -1.00808 D54 1.10149 -0.00042 -0.00339 -0.03841 -0.04180 1.05969 D55 1.00701 -0.00015 -0.00172 -0.03441 -0.03615 0.97086 D56 -3.10306 -0.00090 -0.00212 -0.03656 -0.03867 3.14146 D57 -1.03367 -0.00049 -0.00172 -0.03857 -0.04030 -1.07397 D58 -0.99418 0.00000 -0.00275 -0.03946 -0.04222 -1.03640 D59 1.17893 -0.00075 -0.00315 -0.04161 -0.04474 1.13420 D60 -3.03486 -0.00033 -0.00275 -0.04362 -0.04637 -3.08122 D61 -3.11036 0.00027 0.00308 0.01973 0.02281 -3.08756 D62 -1.00949 0.00025 0.00299 0.01974 0.02273 -0.98677 D63 1.08421 0.00028 0.00286 0.01975 0.02261 1.10682 D64 0.99331 -0.00008 0.00175 0.01608 0.01782 1.01114 D65 3.09419 -0.00009 0.00166 0.01608 0.01774 3.11193 D66 -1.09530 -0.00006 0.00153 0.01609 0.01762 -1.07767 D67 -1.06376 -0.00002 0.00180 0.01536 0.01717 -1.04659 D68 1.03712 -0.00003 0.00172 0.01536 0.01709 1.05420 D69 3.13082 0.00000 0.00159 0.01538 0.01697 -3.13540 D70 3.11297 0.00005 0.00316 0.01751 0.02067 3.13365 D71 -1.08365 -0.00009 0.00280 0.01620 0.01900 -1.06465 D72 1.01128 -0.00001 0.00316 0.01832 0.02149 1.03277 D73 -1.01106 0.00014 0.00349 0.02021 0.02369 -0.98737 D74 1.07550 0.00001 0.00313 0.01890 0.02202 1.09752 D75 -3.11275 0.00009 0.00349 0.02102 0.02451 -3.08824 D76 1.04194 0.00015 0.00371 0.02429 0.02800 1.06994 D77 3.12850 0.00002 0.00335 0.02298 0.02633 -3.12835 D78 -1.05975 0.00009 0.00372 0.02509 0.02881 -1.03094 D79 -3.04066 -0.00128 0.00775 -0.19630 -0.18856 3.05396 D80 0.04265 -0.00073 0.00909 -0.19540 -0.18630 -0.14365 Item Value Threshold Converged? Maximum Force 0.001673 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.568842 0.001800 NO RMS Displacement 0.096257 0.001200 NO Predicted change in Energy=-6.463042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128565 0.265339 0.371278 2 6 0 0.131951 1.551891 1.197670 3 1 0 1.179357 1.606497 1.513892 4 1 0 -0.099366 2.443567 0.608005 5 1 0 -0.501021 1.552108 2.089380 6 6 0 -1.590320 0.126610 -0.036381 7 6 0 -2.380007 -0.885056 0.525451 8 6 0 -3.726332 -1.016933 0.188467 9 6 0 -4.331342 -0.145982 -0.729080 10 6 0 -3.536148 0.858320 -1.294139 11 6 0 -2.189521 0.996775 -0.957006 12 1 0 -1.595833 1.773177 -1.427737 13 1 0 -3.978705 1.545506 -2.011936 14 6 0 -5.790350 -0.313667 -1.105332 15 6 0 -6.120081 -1.621831 -1.871272 16 6 0 -7.628145 -1.705552 -2.150594 17 1 0 -7.889046 -2.649579 -2.643408 18 1 0 -8.212225 -1.637793 -1.224802 19 1 0 -7.949205 -0.887656 -2.808526 20 6 0 -5.311624 -1.759844 -3.168276 21 1 0 -5.559345 -2.695629 -3.682839 22 1 0 -5.530738 -0.933551 -3.857512 23 1 0 -4.235059 -1.755168 -2.971387 24 1 0 -5.852218 -2.464051 -1.216003 25 1 0 -6.404016 -0.286110 -0.194384 26 1 0 -6.108622 0.540009 -1.718527 27 1 0 -4.315852 -1.810214 0.643274 28 1 0 -1.936088 -1.578607 1.236268 29 6 0 0.818155 0.283953 -0.821801 30 8 0 1.882100 -0.540233 -0.629188 31 1 0 2.388035 -0.529756 -1.465561 32 8 0 0.710310 0.977672 -1.810161 33 1 0 0.145453 -0.596910 0.986561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551131 0.000000 3 H 2.194296 1.095462 0.000000 4 H 2.191248 1.093754 1.776640 0.000000 5 H 2.178618 1.093527 1.777024 1.774964 0.000000 6 C 1.523863 2.553532 3.502074 2.829570 2.781632 7 C 2.533016 3.563779 4.455774 4.035823 3.451990 8 C 3.823816 4.743806 5.718822 5.030502 4.540493 9 C 4.363864 5.149381 6.202412 5.138402 5.049613 10 C 3.838862 4.488330 5.539025 4.235874 4.597993 11 C 2.558687 3.215590 4.222137 2.985166 3.527024 12 H 2.768195 3.150709 4.047548 2.614016 3.690203 13 H 4.705541 5.215276 6.248263 4.766537 5.377279 14 C 5.879748 6.622520 7.689225 6.551729 6.454789 15 C 6.669985 7.653680 8.669673 7.676150 7.571954 16 C 8.154014 9.057643 10.098031 9.028154 8.909861 17 H 8.821006 9.835783 10.845887 9.858546 9.728123 18 H 8.456651 9.255687 10.306682 9.264727 8.978973 19 H 8.520737 9.343772 10.403593 9.186386 9.242152 20 C 6.594991 7.724091 8.682614 7.687430 7.858363 21 H 7.395713 8.616940 9.535430 8.639100 8.772026 22 H 6.964443 7.987386 8.962656 7.800356 8.175701 23 H 5.667376 6.883927 7.793229 6.895315 7.105806 24 H 6.536760 7.600255 8.571157 7.778625 7.462600 25 H 6.324979 6.930724 8.000483 6.916905 6.590901 26 H 6.340647 6.962246 8.043667 6.719185 6.853444 27 H 4.681375 5.603040 6.529105 5.989544 5.286716 28 H 2.723139 3.752106 4.464075 4.466111 3.548041 29 C 1.523175 2.481291 2.708330 2.747748 3.438520 30 O 2.385928 3.282897 3.113694 3.789448 4.177053 31 H 3.215498 4.063984 3.860261 4.396303 5.031740 32 O 2.443319 3.116291 3.415371 2.941419 4.123557 33 H 1.094135 2.159188 2.490389 3.073717 2.500483 6 7 8 9 10 6 C 0.000000 7 C 1.400974 0.000000 8 C 2.433268 1.394109 0.000000 9 C 2.840307 2.434705 1.402314 0.000000 10 C 2.429733 2.772531 2.398096 1.400088 0.000000 11 C 1.401350 2.403175 2.780093 2.438286 1.395074 12 H 2.155710 3.390586 3.864694 3.413840 2.149334 13 H 3.408881 3.860285 3.386969 2.152023 1.087802 14 C 4.356231 3.823137 2.535482 1.516043 2.547671 15 C 5.190626 4.502807 3.215347 2.585018 3.627801 16 C 6.654476 5.947889 4.601038 3.914316 4.904222 17 H 7.360555 6.595811 5.292754 4.752884 5.750966 18 H 6.955221 6.135533 4.744052 4.187182 5.301046 19 H 7.010630 6.490868 5.179897 4.238290 4.981653 20 C 5.216855 4.796170 3.785867 3.084668 3.676885 21 H 6.083983 5.576385 4.600541 4.090646 4.736008 22 H 5.590338 5.398131 4.430889 3.441787 3.709457 23 H 4.376071 4.052923 3.284581 2.761647 3.183074 24 H 5.125115 4.193105 2.930201 2.814889 4.050732 25 H 4.833940 4.131531 2.801904 2.145114 3.277781 26 H 4.838964 4.579172 3.425784 2.146698 2.626604 27 H 3.411999 2.148789 1.087969 2.157142 3.388596 28 H 2.155680 1.087814 2.149032 3.413539 3.860281 29 C 2.538187 3.661955 4.833768 5.168246 4.417348 30 O 3.585220 4.429182 5.687734 6.226739 5.635204 31 H 4.277929 5.179246 6.352845 6.770503 6.087043 32 O 3.027128 4.298244 5.258970 5.277272 4.279361 33 H 2.140747 2.583331 3.975437 4.815439 4.568750 11 12 13 14 15 11 C 0.000000 12 H 1.084829 0.000000 13 H 2.148293 2.463981 0.000000 14 C 3.834739 4.696045 2.749638 0.000000 15 C 4.810642 5.673766 3.825872 1.551348 0.000000 16 C 6.189172 7.000919 4.889480 2.531286 1.535998 17 H 6.973122 7.787372 5.769598 3.496668 2.186710 18 H 6.579181 7.446647 5.354967 2.762800 2.189805 19 H 6.336652 7.025094 4.724373 2.809090 2.182464 20 C 4.715526 5.414685 3.746883 2.564438 1.534558 21 H 5.693832 6.384759 4.824683 3.517193 2.179276 22 H 4.827299 5.358513 3.458422 2.833046 2.183164 23 H 3.976826 4.668789 3.446841 2.824716 2.186628 24 H 5.045764 6.009638 4.496677 2.154119 1.100211 25 H 4.470946 5.374054 3.541249 1.098714 2.162573 26 H 4.018445 4.687273 2.373533 1.098211 2.167259 27 H 3.867992 4.952603 4.292396 2.733390 3.100592 28 H 3.392237 4.295015 4.948050 4.683855 5.211954 29 C 3.093948 2.900394 5.100765 6.641527 7.271349 30 O 4.364397 4.252712 6.372702 7.690548 8.169916 31 H 4.852107 4.601753 6.718677 8.189166 8.587506 32 O 3.022790 2.469286 4.727580 6.665053 7.308583 33 H 3.430654 3.805026 5.530787 6.300000 6.962369 16 17 18 19 20 16 C 0.000000 17 H 1.096414 0.000000 18 H 1.096737 1.772173 0.000000 19 H 1.097682 1.770665 1.772023 0.000000 20 C 2.530789 2.776729 3.493634 2.801243 0.000000 21 H 2.758253 2.551479 3.768121 3.121637 1.096282 22 H 2.812236 3.159180 3.823283 2.636562 1.098097 23 H 3.491303 3.776131 4.345364 3.817588 1.094431 24 H 2.145391 2.494109 2.500483 3.068958 2.144649 25 H 2.709255 3.713357 2.481618 3.095675 3.494173 26 H 2.745573 3.768127 3.067855 2.571783 2.833072 27 H 4.334506 4.926919 4.324484 5.095811 3.939799 28 H 6.624686 7.185860 6.741681 7.279790 5.552215 29 C 8.778600 9.366922 9.241390 9.065668 6.874390 30 O 9.701413 10.197143 10.171273 10.075950 7.725547 31 H 10.108196 10.559326 10.660733 10.430253 7.981046 32 O 8.766152 9.370176 9.316381 8.914224 6.752937 33 H 8.455747 9.052254 8.707718 8.944870 6.956635 21 22 23 24 25 21 H 0.000000 22 H 1.770945 0.000000 23 H 1.773236 1.771739 0.000000 24 H 2.494932 3.069748 2.489797 0.000000 25 H 4.323028 3.821034 3.817624 2.468120 0.000000 26 H 3.824863 2.660936 3.216789 3.056574 1.758619 27 H 4.587537 4.743581 3.615983 2.498967 2.717534 28 H 6.210744 6.267711 4.797999 4.704648 4.866179 29 C 7.598418 7.141870 5.857790 7.225012 7.271753 30 O 8.327402 8.094871 6.661951 7.991564 8.301407 31 H 8.530427 8.281995 6.901776 8.467912 8.886811 32 O 7.503909 6.840695 5.768322 7.434060 7.404156 33 H 7.665027 7.469773 6.016294 6.656542 6.662340 26 27 28 29 30 26 H 0.000000 27 H 3.783606 0.000000 28 H 5.534382 2.463445 0.000000 29 C 6.989272 5.734981 3.910324 0.000000 30 O 8.136659 6.453419 4.374552 1.359544 0.000000 31 H 8.567471 7.143449 5.205574 1.881773 0.977547 32 O 6.833578 6.249317 4.776894 1.212325 2.252071 33 H 6.908223 4.636075 2.314929 2.120995 2.372720 31 32 33 31 H 0.000000 32 O 2.281633 0.000000 33 H 3.323640 3.258838 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.774455 0.525169 0.362948 2 6 0 3.523438 1.564069 -0.512106 3 1 0 4.596006 1.560252 -0.289346 4 1 0 3.389023 1.343035 -1.574826 5 1 0 3.130606 2.565150 -0.313813 6 6 0 1.269970 0.543741 0.121409 7 6 0 0.406540 1.006041 1.123155 8 6 0 -0.971357 1.057164 0.917425 9 6 0 -1.537847 0.640622 -0.295863 10 6 0 -0.671767 0.171690 -1.290979 11 6 0 0.708059 0.122458 -1.091256 12 1 0 1.350024 -0.264844 -1.875306 13 1 0 -1.084533 -0.161577 -2.240648 14 6 0 -3.039657 0.678974 -0.499536 15 6 0 -3.845351 -0.290380 0.404837 16 6 0 -5.350713 -0.125504 0.147954 17 1 0 -5.940085 -0.763525 0.817053 18 1 0 -5.673164 0.911259 0.302805 19 1 0 -5.603336 -0.403191 -0.883539 20 6 0 -3.413404 -1.752031 0.226323 21 1 0 -3.993306 -2.411494 0.882568 22 1 0 -3.575052 -2.085956 -0.807206 23 1 0 -2.352822 -1.887457 0.459999 24 1 0 -3.649417 -0.006294 1.449523 25 1 0 -3.403215 1.699615 -0.317077 26 1 0 -3.270684 0.451371 -1.548769 27 1 0 -1.617159 1.423960 1.712458 28 1 0 0.817439 1.330746 2.076605 29 6 0 3.398745 -0.838311 0.096029 30 8 0 4.243639 -1.206101 1.095652 31 1 0 4.532010 -2.116254 0.885740 32 8 0 3.241217 -1.515438 -0.897156 33 1 0 2.962158 0.765296 1.413776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4438854 0.2453022 0.2356323 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.7601265523 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.18D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.016125 0.001184 0.002550 Ang= -1.88 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) = -656.702196020 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 0.000224864 0.001992377 0.001591464 2 6 -0.000670705 -0.001036044 -0.000304982 3 1 0.000131863 0.000056181 0.000118993 4 1 -0.000059222 0.000014676 -0.000199050 5 1 -0.000309375 0.000124606 0.000409526 6 6 0.000936662 -0.000531897 -0.002279244 7 6 0.000265694 0.000417324 0.000127870 8 6 0.000154380 0.000843994 0.000065070 9 6 -0.000540898 -0.002248442 0.000172103 10 6 0.000022759 -0.000190156 0.000475846 11 6 -0.000582206 0.001052715 0.000571754 12 1 -0.000108871 -0.000341107 0.000132359 13 1 0.000181140 -0.000005654 -0.000149312 14 6 0.000886125 -0.000340146 -0.001118289 15 6 -0.000372107 0.000313184 0.000383485 16 6 0.000355406 0.000080243 0.000496763 17 1 0.000179990 0.000037400 -0.000031735 18 1 -0.000129427 0.000046272 0.000013264 19 1 -0.000198178 0.000032436 -0.000032569 20 6 -0.000153663 0.000463306 0.000412526 21 1 0.000060197 -0.000053531 -0.000083235 22 1 -0.000061852 0.000039887 -0.000001714 23 1 0.000149580 0.000101260 -0.000317603 24 1 0.000152993 -0.000095475 -0.000118887 25 1 -0.000511694 0.000031589 0.000054852 26 1 0.000106829 0.000362502 -0.000024208 27 1 0.000267700 0.000096759 0.000339280 28 1 0.000062473 -0.000069573 0.000328041 29 6 0.001907654 0.001456430 -0.000345332 30 8 -0.003488878 -0.003573080 -0.003049279 31 1 0.001262125 0.002976935 0.002128645 32 8 -0.000003210 -0.002208840 0.000140725 33 1 -0.000118149 0.000153871 0.000092873 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573080 RMS 0.000942197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003548917 RMS 0.000576973 Search for a local minimum. Step number 16 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -3.50D-05 DEPred=-6.46D-04 R= 5.41D-02 Trust test= 5.41D-02 RLast= 4.32D-01 DXMaxT set to 4.16D-01 ITU= -1 1 1 1 1 0 -1 0 -1 0 0 1 0 0 0 0 Eigenvalues --- 0.00073 0.00194 0.00237 0.00237 0.00243 Eigenvalues --- 0.00336 0.00579 0.01223 0.01321 0.01567 Eigenvalues --- 0.01763 0.01765 0.01766 0.01774 0.01778 Eigenvalues --- 0.01900 0.02044 0.03392 0.03688 0.04055 Eigenvalues --- 0.04530 0.04730 0.04883 0.05184 0.05366 Eigenvalues --- 0.05383 0.05443 0.05467 0.05474 0.05582 Eigenvalues --- 0.05912 0.05956 0.09511 0.13243 0.14800 Eigenvalues --- 0.15777 0.15912 0.15959 0.15995 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16011 0.16029 Eigenvalues --- 0.16089 0.16146 0.16519 0.16789 0.16949 Eigenvalues --- 0.18600 0.20100 0.21981 0.23018 0.23533 Eigenvalues --- 0.23985 0.24680 0.25146 0.26702 0.27019 Eigenvalues --- 0.28313 0.28432 0.28548 0.28583 0.30751 Eigenvalues --- 0.32641 0.32832 0.34606 0.34641 0.34769 Eigenvalues --- 0.34786 0.34809 0.34810 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34814 0.34820 Eigenvalues --- 0.34839 0.35032 0.35090 0.36233 0.36922 Eigenvalues --- 0.38445 0.40467 0.41082 0.41782 0.41975 Eigenvalues --- 0.42299 0.46404 0.78506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-2.52882308D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.52117 0.47883 Iteration 1 RMS(Cart)= 0.23941461 RMS(Int)= 0.03938371 Iteration 2 RMS(Cart)= 0.07461795 RMS(Int)= 0.00398991 Iteration 3 RMS(Cart)= 0.00486766 RMS(Int)= 0.00021939 Iteration 4 RMS(Cart)= 0.00002508 RMS(Int)= 0.00021861 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93121 -0.00084 0.00214 -0.01051 -0.00838 2.92284 R2 2.87968 -0.00092 -0.00517 0.02887 0.02370 2.90338 R3 2.87838 0.00066 -0.00137 0.00791 0.00654 2.88492 R4 2.06762 -0.00010 -0.00085 0.00223 0.00137 2.06899 R5 2.07012 0.00016 -0.00005 0.00117 0.00112 2.07125 R6 2.06690 0.00013 0.00047 -0.00271 -0.00224 2.06465 R7 2.06647 0.00052 0.00126 -0.00618 -0.00492 2.06154 R8 2.64746 -0.00043 0.00087 -0.00296 -0.00208 2.64537 R9 2.64817 -0.00035 -0.00023 0.00223 0.00202 2.65019 R10 2.63448 -0.00041 0.00001 -0.00048 -0.00048 2.63401 R11 2.05567 0.00028 0.00065 -0.00380 -0.00314 2.05253 R12 2.64999 -0.00038 -0.00076 0.00302 0.00224 2.65223 R13 2.05596 -0.00007 0.00093 -0.00267 -0.00174 2.05423 R14 2.64578 0.00026 0.00080 -0.00447 -0.00368 2.64211 R15 2.86491 -0.00047 -0.00144 0.00189 0.00045 2.86535 R16 2.63631 -0.00020 0.00018 -0.00050 -0.00032 2.63599 R17 2.05565 0.00002 0.00011 -0.00070 -0.00059 2.05506 R18 2.05003 -0.00036 0.00011 0.00003 0.00014 2.05017 R19 2.93162 -0.00117 -0.00392 0.02016 0.01624 2.94786 R20 2.07627 0.00033 0.00161 -0.00810 -0.00650 2.06977 R21 2.07532 0.00026 0.00021 -0.00133 -0.00112 2.07420 R22 2.90261 -0.00030 -0.00118 0.00584 0.00466 2.90727 R23 2.89990 -0.00006 0.00082 -0.00547 -0.00465 2.89525 R24 2.07910 0.00004 0.00018 -0.00039 -0.00022 2.07888 R25 2.07192 -0.00006 -0.00003 0.00018 0.00015 2.07207 R26 2.07253 0.00008 0.00022 -0.00086 -0.00065 2.07188 R27 2.07432 0.00010 0.00007 -0.00026 -0.00019 2.07413 R28 2.07167 0.00007 0.00008 -0.00042 -0.00034 2.07133 R29 2.07510 0.00005 -0.00004 0.00032 0.00028 2.07538 R30 2.06818 0.00009 0.00066 -0.00240 -0.00174 2.06643 R31 2.56917 -0.00151 -0.00095 0.00155 0.00060 2.56977 R32 2.29096 -0.00138 0.00006 -0.00106 -0.00100 2.28996 R33 1.84730 -0.00114 -0.00069 0.00295 0.00227 1.84957 A1 1.95966 -0.00065 -0.00744 0.04100 0.03260 1.99226 A2 1.87841 0.00095 0.00678 -0.03520 -0.02804 1.85037 A3 1.88807 0.00006 -0.00830 0.04491 0.03632 1.92440 A4 1.96902 0.00020 0.00767 -0.04853 -0.04065 1.92837 A5 1.89540 -0.00016 0.00160 -0.00673 -0.00617 1.88923 A6 1.86967 -0.00040 -0.00091 0.00718 0.00638 1.87605 A7 1.93448 0.00015 0.00187 -0.00977 -0.00790 1.92658 A8 1.93204 -0.00029 0.00039 -0.00145 -0.00116 1.93088 A9 1.91494 0.00017 -0.00510 0.02638 0.02123 1.93617 A10 1.89357 0.00006 0.00204 -0.01189 -0.00991 1.88367 A11 1.89446 -0.00009 0.00221 -0.01208 -0.00983 1.88463 A12 1.89341 0.00002 -0.00139 0.00856 0.00703 1.90044 A13 2.09342 -0.00222 -0.00370 0.02553 0.02127 2.11468 A14 2.12866 0.00203 0.00231 -0.01937 -0.01757 2.11110 A15 2.06103 0.00018 0.00112 -0.00539 -0.00455 2.05649 A16 2.11265 0.00025 0.00056 -0.00381 -0.00311 2.10953 A17 2.08566 -0.00012 -0.00215 0.01060 0.00837 2.09403 A18 2.08488 -0.00013 0.00158 -0.00678 -0.00529 2.07959 A19 2.11304 -0.00006 -0.00150 0.00715 0.00577 2.11881 A20 2.08427 -0.00034 0.00024 0.00217 0.00235 2.08662 A21 2.08587 0.00040 0.00125 -0.00931 -0.00812 2.07776 A22 2.05391 -0.00032 0.00083 -0.00164 -0.00110 2.05282 A23 2.10470 0.00135 0.00179 -0.02171 -0.02034 2.08436 A24 2.12442 -0.00103 -0.00254 0.02232 0.01928 2.14370 A25 2.11987 0.00042 0.00096 -0.00715 -0.00605 2.11381 A26 2.08104 -0.00003 -0.00061 0.00366 0.00297 2.08401 A27 2.08228 -0.00039 -0.00036 0.00349 0.00306 2.08534 A28 2.10583 -0.00048 -0.00207 0.01099 0.00903 2.11486 A29 2.08917 0.00015 -0.00032 0.00140 0.00094 2.09011 A30 2.08797 0.00033 0.00224 -0.01186 -0.00976 2.07821 A31 2.00463 0.00040 0.00317 -0.03090 -0.02782 1.97681 A32 1.90602 -0.00016 -0.00174 0.01394 0.01198 1.91800 A33 1.90869 -0.00003 -0.00069 0.00761 0.00674 1.91544 A34 1.88787 -0.00002 0.00106 -0.00638 -0.00530 1.88257 A35 1.89463 -0.00019 0.00111 -0.00153 -0.00044 1.89420 A36 1.85623 -0.00003 -0.00343 0.02102 0.01749 1.87372 A37 1.92242 0.00008 -0.00136 0.00709 0.00574 1.92816 A38 1.96184 -0.00052 -0.00294 0.01353 0.01060 1.97245 A39 1.87518 0.00020 0.00438 -0.02506 -0.02067 1.85451 A40 1.93762 0.00024 0.00334 -0.01134 -0.00804 1.92958 A41 1.88139 -0.00018 -0.00314 0.01747 0.01436 1.89575 A42 1.88207 0.00019 -0.00024 -0.00208 -0.00229 1.87979 A43 1.94153 -0.00030 -0.00041 0.00212 0.00171 1.94324 A44 1.94551 0.00015 0.00030 -0.00107 -0.00077 1.94473 A45 1.93430 0.00026 0.00074 -0.00288 -0.00213 1.93217 A46 1.88167 0.00007 0.00009 -0.00094 -0.00085 1.88081 A47 1.87815 -0.00001 -0.00025 0.00095 0.00070 1.87885 A48 1.87985 -0.00017 -0.00051 0.00193 0.00142 1.88127 A49 1.93311 0.00008 0.00235 -0.01180 -0.00945 1.92366 A50 1.93660 -0.00021 -0.00071 0.00441 0.00370 1.94030 A51 1.94529 0.00048 -0.00144 0.00521 0.00376 1.94905 A52 1.87823 -0.00001 -0.00022 0.00114 0.00093 1.87916 A53 1.88637 -0.00020 -0.00018 0.00122 0.00104 1.88741 A54 1.88177 -0.00017 0.00020 -0.00010 0.00008 1.88185 A55 1.94768 -0.00046 -0.00301 0.01905 0.01603 1.96371 A56 2.20220 0.00107 0.00376 -0.02545 -0.02170 2.18050 A57 2.13177 -0.00058 -0.00082 0.00686 0.00603 2.13780 A58 1.85179 -0.00039 -0.00105 0.00498 0.00393 1.85572 D1 3.09967 -0.00034 -0.00753 0.04379 0.03667 3.13634 D2 -1.08145 -0.00037 -0.00344 0.02141 0.01837 -1.06308 D3 1.00769 -0.00043 -0.00815 0.04797 0.04029 1.04798 D4 -1.00636 0.00016 0.00207 -0.01574 -0.01372 -1.02007 D5 1.09570 0.00013 0.00616 -0.03812 -0.03202 1.06369 D6 -3.09834 0.00007 0.00145 -0.01156 -0.01009 -3.10843 D7 1.00838 0.00021 0.00021 -0.00265 -0.00287 1.00551 D8 3.11044 0.00019 0.00429 -0.02504 -0.02117 3.08927 D9 -1.08361 0.00013 -0.00042 0.00153 0.00076 -1.08285 D10 -1.94181 0.00059 0.01711 -0.20610 -0.18911 -2.13092 D11 1.18705 0.00004 0.00470 -0.13404 -0.12936 1.05768 D12 2.21508 -0.00032 0.00811 -0.15446 -0.14609 2.06899 D13 -0.93925 -0.00087 -0.00430 -0.08240 -0.08635 -1.02560 D14 0.14521 0.00016 0.00337 -0.12922 -0.12612 0.01909 D15 -3.00911 -0.00039 -0.00903 -0.05716 -0.06638 -3.07549 D16 1.78050 0.00079 -0.05207 0.44879 0.39633 2.17683 D17 -1.30233 0.00030 -0.05073 0.43971 0.38862 -0.91371 D18 -2.33117 0.00079 -0.05131 0.44285 0.39196 -1.93921 D19 0.86919 0.00029 -0.04997 0.43377 0.38425 1.25344 D20 -0.24636 0.00045 -0.04533 0.41056 0.36515 0.11879 D21 2.95400 -0.00005 -0.04399 0.40147 0.35743 -2.97175 D22 3.11987 -0.00031 -0.01644 0.08397 0.06800 -3.09532 D23 -0.02127 -0.00017 -0.01432 0.07221 0.05832 0.03705 D24 -0.00948 0.00020 -0.00454 0.01479 0.01017 0.00069 D25 3.13257 0.00035 -0.00242 0.00303 0.00049 3.13306 D26 -3.12304 0.00033 0.01610 -0.08156 -0.06489 3.09525 D27 0.04051 0.00038 0.02207 -0.10923 -0.08665 -0.04615 D28 0.00604 -0.00022 0.00382 -0.01057 -0.00689 -0.00085 D29 -3.11359 -0.00018 0.00978 -0.03824 -0.02866 3.14093 D30 0.00623 -0.00002 -0.00021 -0.00097 -0.00100 0.00524 D31 -3.13806 0.00015 -0.00080 0.00085 0.00024 -3.13782 D32 -3.13582 -0.00017 -0.00234 0.01079 0.00861 -3.12721 D33 0.00308 0.00001 -0.00293 0.01261 0.00984 0.01292 D34 0.00067 -0.00013 0.00557 -0.01676 -0.01134 -0.01067 D35 3.12356 0.00022 0.01381 -0.07786 -0.06354 3.06002 D36 -3.13822 -0.00031 0.00617 -0.01860 -0.01258 3.13238 D37 -0.01533 0.00004 0.01441 -0.07969 -0.06478 -0.08012 D38 -0.00411 0.00011 -0.00630 0.02100 0.01459 0.01048 D39 3.13739 0.00010 -0.00830 0.03122 0.02282 -3.12298 D40 -3.12678 -0.00027 -0.01465 0.08333 0.06916 -3.05762 D41 0.01472 -0.00028 -0.01664 0.09355 0.07739 0.09211 D42 -1.14463 -0.00057 0.01822 -0.23546 -0.21720 -1.36183 D43 0.97919 -0.00044 0.02049 -0.25468 -0.23429 0.74490 D44 3.00386 -0.00058 0.01504 -0.21741 -0.20231 2.80155 D45 1.97749 -0.00019 0.02681 -0.29935 -0.27250 1.70499 D46 -2.18188 -0.00006 0.02908 -0.31856 -0.28959 -2.47146 D47 -0.15721 -0.00020 0.02362 -0.28130 -0.25761 -0.41482 D48 0.00072 0.00007 0.00164 -0.00749 -0.00564 -0.00491 D49 3.12037 0.00002 -0.00437 0.02033 0.01611 3.13649 D50 -3.14078 0.00008 0.00364 -0.01772 -0.01387 3.12854 D51 -0.02113 0.00003 -0.00237 0.01009 0.00788 -0.01325 D52 3.10451 -0.00033 0.01803 -0.09000 -0.07198 3.03253 D53 -1.00808 -0.00034 0.01924 -0.08963 -0.07035 -1.07843 D54 1.05969 -0.00028 0.02002 -0.10035 -0.08030 0.97939 D55 0.97086 -0.00038 0.01731 -0.08222 -0.06501 0.90585 D56 3.14146 -0.00039 0.01852 -0.08185 -0.06337 3.07808 D57 -1.07397 -0.00033 0.01930 -0.09256 -0.07332 -1.14729 D58 -1.03640 -0.00025 0.02021 -0.10279 -0.08256 -1.11896 D59 1.13420 -0.00025 0.02142 -0.10242 -0.08093 1.05327 D60 -3.08122 -0.00019 0.02220 -0.11313 -0.09088 3.11108 D61 -3.08756 -0.00023 -0.01092 0.06468 0.05374 -3.03381 D62 -0.98677 -0.00024 -0.01088 0.06420 0.05330 -0.93347 D63 1.10682 -0.00018 -0.01083 0.06399 0.05315 1.15997 D64 1.01114 0.00021 -0.00853 0.05021 0.04168 1.05281 D65 3.11193 0.00020 -0.00849 0.04973 0.04123 -3.13002 D66 -1.07767 0.00026 -0.00844 0.04952 0.04109 -1.03659 D67 -1.04659 -0.00005 -0.00822 0.04859 0.04039 -1.00620 D68 1.05420 -0.00006 -0.00818 0.04811 0.03994 1.09415 D69 -3.13540 0.00000 -0.00813 0.04790 0.03980 -3.09560 D70 3.13365 0.00009 -0.00990 0.05638 0.04649 -3.10305 D71 -1.06465 -0.00001 -0.00910 0.05297 0.04387 -1.02078 D72 1.03277 -0.00004 -0.01029 0.05934 0.04906 1.08183 D73 -0.98737 -0.00001 -0.01134 0.06712 0.05577 -0.93160 D74 1.09752 -0.00010 -0.01054 0.06372 0.05315 1.15068 D75 -3.08824 -0.00014 -0.01173 0.07008 0.05834 -3.02991 D76 1.06994 0.00003 -0.01341 0.08061 0.06722 1.13716 D77 -3.12835 -0.00007 -0.01261 0.07721 0.06460 -3.06375 D78 -1.03094 -0.00010 -0.01380 0.08357 0.06979 -0.96115 D79 3.05396 0.00301 0.09029 0.10835 0.19858 -3.03064 D80 -0.14365 0.00355 0.08920 0.11572 0.20498 0.06133 Item Value Threshold Converged? Maximum Force 0.003549 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 1.104364 0.001800 NO RMS Displacement 0.293205 0.001200 NO Predicted change in Energy=-1.254491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166867 0.310766 0.453059 2 6 0 0.246157 1.705560 0.978639 3 1 0 1.319603 1.728031 1.198979 4 1 0 0.040143 2.475178 0.231012 5 1 0 -0.291102 1.951315 1.895737 6 6 0 -1.661711 0.180893 0.122737 7 6 0 -2.458820 -0.789019 0.742033 8 6 0 -3.801333 -0.937560 0.397894 9 6 0 -4.398974 -0.128950 -0.581285 10 6 0 -3.602456 0.843527 -1.193371 11 6 0 -2.258704 0.994696 -0.850969 12 1 0 -1.669967 1.756959 -1.350329 13 1 0 -4.040461 1.497737 -1.943572 14 6 0 -5.832061 -0.398457 -0.996896 15 6 0 -5.973718 -1.607899 -1.971884 16 6 0 -7.457897 -1.921423 -2.228369 17 1 0 -7.575708 -2.834743 -2.823572 18 1 0 -8.005811 -2.061320 -1.289062 19 1 0 -7.938328 -1.101762 -2.777939 20 6 0 -5.231164 -1.400135 -3.295806 21 1 0 -5.393057 -2.257316 -3.959485 22 1 0 -5.591820 -0.502818 -3.816274 23 1 0 -4.154457 -1.287542 -3.141569 24 1 0 -5.515700 -2.468975 -1.462984 25 1 0 -6.443763 -0.606440 -0.112480 26 1 0 -6.251022 0.492166 -1.482726 27 1 0 -4.401592 -1.695397 0.894937 28 1 0 -2.030186 -1.443589 1.495380 29 6 0 0.679254 0.062671 -0.793193 30 8 0 1.386658 -1.096401 -0.719986 31 1 0 1.967886 -1.114160 -1.507264 32 8 0 0.771723 0.823437 -1.731882 33 1 0 0.090840 -0.461724 1.184885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546698 0.000000 3 H 2.185092 1.096056 0.000000 4 H 2.185598 1.092566 1.769804 0.000000 5 H 2.188186 1.090922 1.769095 1.776363 0.000000 6 C 1.536404 2.587883 3.527061 2.858631 2.855957 7 C 2.558531 3.687249 4.562983 4.142577 3.679601 8 C 3.843267 4.868832 5.828473 5.141164 4.786529 9 C 4.378807 5.232211 6.270553 5.210285 5.228552 10 C 3.846797 4.502506 5.543677 4.237887 4.662066 11 C 2.558130 3.182314 4.188597 2.940613 3.511548 12 H 2.757352 3.016333 3.929037 2.437407 3.532137 13 H 4.707172 5.192072 6.217632 4.726049 5.385511 14 C 5.890653 6.728623 7.777539 6.651941 6.677649 15 C 6.578841 7.640121 8.624113 7.595446 7.740712 16 C 8.082812 9.099031 10.104936 9.033231 9.130680 17 H 8.690309 9.810848 10.776195 9.773788 9.911797 18 H 8.373221 9.350232 10.368842 9.360974 9.260720 19 H 8.534060 9.432854 10.465796 9.246853 9.468083 20 C 6.529033 7.610339 8.538211 7.432575 7.911292 21 H 7.306069 8.478808 9.356951 8.335252 8.833241 22 H 6.951204 7.870839 8.825940 7.547714 8.169911 23 H 5.601501 6.730541 7.609163 6.567118 7.126722 24 H 6.325203 7.522451 8.451169 7.627691 7.623411 25 H 6.368715 7.161768 8.212157 7.187169 6.959187 26 H 6.387262 7.052942 8.126085 6.815277 7.004554 27 H 4.706681 5.759782 6.674157 6.128907 5.585359 28 H 2.763360 3.919936 4.622566 4.608864 3.835371 29 C 1.526636 2.454801 2.674363 2.697712 3.426210 30 O 2.401997 3.469445 3.415309 3.933659 4.352638 31 H 3.229620 4.134596 3.977696 4.429576 5.106915 32 O 2.432642 2.898497 3.115832 2.667660 3.944785 33 H 1.094862 2.182608 2.510992 3.088338 2.544395 6 7 8 9 10 6 C 0.000000 7 C 1.399872 0.000000 8 C 2.429945 1.393857 0.000000 9 C 2.843283 2.439479 1.403501 0.000000 10 C 2.436744 2.778291 2.396654 1.398142 0.000000 11 C 1.402419 2.399863 2.770014 2.432297 1.394906 12 H 2.157307 3.388550 3.854794 3.405225 2.143247 13 H 3.414991 3.865658 3.386785 2.151852 1.087492 14 C 4.356725 3.815124 2.521890 1.516280 2.559739 15 C 5.116700 4.515575 3.283970 2.569216 3.498350 16 C 6.598728 5.924222 4.608222 3.909330 4.855985 17 H 7.262931 6.563617 5.312537 4.737173 5.654552 18 H 6.875195 6.042616 4.667579 4.152623 5.276062 19 H 7.032428 6.520200 5.218007 4.277695 5.009469 20 C 5.189131 4.935939 3.987707 3.110800 3.479503 21 H 6.044199 5.733229 4.823079 4.114654 4.524695 22 H 5.606160 5.538570 4.599354 3.468114 3.556660 23 H 4.361855 4.266858 3.574210 2.820847 2.939666 24 H 4.938577 4.126604 2.957558 2.738647 3.834822 25 H 4.852138 4.079620 2.711560 2.151496 3.368049 26 H 4.871979 4.579496 3.403208 2.151386 2.687393 27 H 3.409356 2.149247 1.087051 2.152439 3.383162 28 H 2.158441 1.086150 2.144179 3.413498 3.864236 29 C 2.516549 3.595804 4.742869 5.086258 4.370689 30 O 3.410896 4.125492 5.309438 5.867600 5.373889 31 H 4.184260 4.976020 6.078215 6.508838 5.912680 32 O 3.126351 4.376834 5.343210 5.382102 4.407249 33 H 2.147684 2.608449 3.999348 4.836168 4.582600 11 12 13 14 15 11 C 0.000000 12 H 1.084904 0.000000 13 H 2.149765 2.457311 0.000000 14 C 3.838106 4.700400 2.775171 0.000000 15 C 4.672396 5.498261 3.658313 1.559941 0.000000 16 C 6.118218 6.913869 4.842585 2.545446 1.538463 17 H 6.842975 7.624431 5.660632 3.508923 2.190181 18 H 6.523834 7.397698 5.368358 2.752392 2.191173 19 H 6.353462 7.035815 4.758878 2.846596 2.183023 20 C 4.532986 5.141424 3.412326 2.578647 1.532098 21 H 5.482940 6.064940 4.471448 3.524914 2.170132 22 H 4.705874 5.154455 3.148959 2.831518 2.183764 23 H 3.748245 4.318590 3.034134 2.864341 2.186436 24 H 4.793705 5.714969 4.259354 2.145779 1.100097 25 H 4.541335 5.468734 3.681890 1.095275 2.163618 26 H 4.073114 4.754292 2.471868 1.097619 2.174038 27 H 3.857040 4.941837 4.287616 2.703208 3.270764 28 H 3.391579 4.297828 4.951666 4.664547 5.253604 29 C 3.082792 2.949551 5.065422 6.530801 6.960040 30 O 4.204581 4.228706 6.138431 7.257666 7.483583 31 H 4.768863 4.637017 6.566019 7.849324 7.970491 32 O 3.160510 2.641760 4.863806 6.755974 7.174257 33 H 3.433105 3.801355 5.540250 6.312284 6.932371 16 17 18 19 20 16 C 0.000000 17 H 1.096494 0.000000 18 H 1.096394 1.771410 0.000000 19 H 1.097581 1.771101 1.772586 0.000000 20 C 2.523788 2.788906 3.487529 2.772355 0.000000 21 H 2.715355 2.527388 3.741131 3.034759 1.096102 22 H 2.831276 3.218563 3.826628 2.634952 1.098243 23 H 3.485463 3.768277 4.343207 3.805840 1.093509 24 H 2.158184 2.495720 2.529246 3.076931 2.140705 25 H 2.689728 3.687364 2.437420 3.095761 3.497701 26 H 2.799632 3.823739 3.104365 2.658041 2.812147 27 H 4.375744 5.020003 4.230148 5.133315 4.282254 28 H 6.599597 7.165296 6.621390 7.299605 5.762257 29 C 8.497623 8.981194 8.954752 8.919520 6.583002 30 O 9.010108 9.368613 9.459038 9.549375 7.107930 31 H 9.487732 9.786381 10.020946 9.987384 7.423407 32 O 8.689499 9.178980 9.250028 8.981403 6.589747 33 H 8.412161 8.970781 8.615967 8.976701 7.020038 21 22 23 24 25 21 H 0.000000 22 H 1.771520 0.000000 23 H 1.773014 1.771166 0.000000 24 H 2.508458 3.067498 2.463009 0.000000 25 H 4.316112 3.801924 3.857486 2.480765 0.000000 26 H 3.798696 2.621065 3.211651 3.051138 1.766821 27 H 4.986398 5.003439 4.064579 2.720193 2.524120 28 H 6.459613 6.464051 5.102762 4.685311 4.771341 29 C 7.230540 6.984638 5.541003 6.725720 7.186686 30 O 7.603066 7.657578 6.050170 7.076620 7.869219 31 H 7.842427 7.928078 6.339093 7.605363 8.541606 32 O 7.242773 6.826296 5.541723 7.102391 7.531948 33 H 7.730577 7.570066 6.117412 6.517174 6.663718 26 27 28 29 30 26 H 0.000000 27 H 3.722782 0.000000 28 H 5.516495 2.459167 0.000000 29 C 6.977725 5.635209 3.853240 0.000000 30 O 7.838334 6.039090 4.086957 1.359863 0.000000 31 H 8.374445 6.832178 5.010886 1.885577 0.978748 32 O 7.034967 6.325179 4.837905 1.211797 2.255627 33 H 6.945881 4.667758 2.357800 2.129322 2.389663 31 32 33 31 H 0.000000 32 O 2.288131 0.000000 33 H 3.346138 3.259259 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.809450 0.547502 0.324515 2 6 0 3.658958 1.360410 -0.680368 3 1 0 4.726950 1.226461 -0.473506 4 1 0 3.470008 1.025976 -1.703184 5 1 0 3.433207 2.425374 -0.609658 6 6 0 1.292902 0.679522 0.116693 7 6 0 0.459470 1.146534 1.139890 8 6 0 -0.921610 1.212136 0.963389 9 6 0 -1.525237 0.808807 -0.237768 10 6 0 -0.690012 0.349245 -1.260511 11 6 0 0.692447 0.282614 -1.086925 12 1 0 1.308930 -0.083785 -1.900998 13 1 0 -1.125462 0.045858 -2.209710 14 6 0 -3.037716 0.798155 -0.344527 15 6 0 -3.695627 -0.434598 0.348936 16 6 0 -5.228445 -0.303319 0.338670 17 1 0 -5.701533 -1.105886 0.916920 18 1 0 -5.551398 0.652789 0.767201 19 1 0 -5.615845 -0.359102 -0.686754 20 6 0 -3.265842 -1.769258 -0.268551 21 1 0 -3.783393 -2.599453 0.225774 22 1 0 -3.514961 -1.810289 -1.337379 23 1 0 -2.189062 -1.931966 -0.169382 24 1 0 -3.349025 -0.421970 1.392928 25 1 0 -3.450201 1.702372 0.115771 26 1 0 -3.334946 0.803811 -1.401120 27 1 0 -1.548426 1.581612 1.771021 28 1 0 0.886776 1.455525 2.089445 29 6 0 3.245958 -0.906733 0.165529 30 8 0 3.650821 -1.460184 1.339839 31 1 0 4.003851 -2.345988 1.119229 32 8 0 3.289657 -1.507087 -0.886192 33 1 0 3.042529 0.850738 1.350402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3054336 0.2585467 0.2462678 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.1471767015 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.18D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 -0.023740 0.004151 0.006553 Ang= -2.86 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) = -656.701936951 A.U. after 15 cycles NFock= 15 Conv=0.51D-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 -0.003005181 0.000247641 -0.002946979 2 6 -0.001119307 -0.001932875 0.001827608 3 1 -0.000045871 0.000045044 -0.000091718 4 1 -0.000210420 -0.000181122 -0.000048618 5 1 -0.002184018 -0.000036609 0.001648180 6 6 0.004018429 0.001260451 -0.003704265 7 6 0.000534825 0.000090365 0.000248352 8 6 -0.000176194 0.002317698 -0.000639622 9 6 -0.001378769 -0.006976433 0.002175516 10 6 -0.000297706 0.001383083 0.001274788 11 6 -0.000358757 0.002621132 0.001386712 12 1 0.001081883 -0.000695918 -0.000810414 13 1 0.000463080 -0.000162129 -0.000733182 14 6 0.003586374 -0.000199841 -0.006594800 15 6 -0.001617970 0.001225836 0.002945040 16 6 0.001439061 0.000681189 0.001650930 17 1 0.000469486 0.000313380 -0.000207591 18 1 -0.000375196 -0.000093809 0.000094897 19 1 -0.000324420 0.000048633 0.000148224 20 6 0.000198971 0.000469352 0.000247358 21 1 0.000683003 0.000070829 -0.000542814 22 1 -0.000358580 -0.000152160 -0.000060918 23 1 0.000672623 0.000306749 -0.000266633 24 1 -0.001266289 -0.001090375 -0.000527827 25 1 -0.000650450 0.000766075 0.001407363 26 1 -0.001110882 0.000665040 0.000445227 27 1 0.000259997 -0.000877882 0.000535175 28 1 0.001203161 -0.000254575 0.001040523 29 6 0.002228192 -0.002553588 0.000311267 30 8 0.000418784 0.002921465 -0.000209513 31 1 -0.003357457 -0.000496969 0.000228919 32 8 0.000613935 -0.001308176 -0.000739390 33 1 -0.000034338 0.001578496 0.000508207 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976433 RMS 0.001645819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006631255 RMS 0.001421083 Search for a local minimum. Step number 17 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 17 16 DE= 2.59D-04 DEPred=-1.25D-03 R=-2.07D-01 Trust test=-2.07D-01 RLast= 1.26D+00 DXMaxT set to 2.08D-01 ITU= -1 -1 1 1 1 1 0 -1 0 -1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52988. Iteration 1 RMS(Cart)= 0.15454168 RMS(Int)= 0.00641483 Iteration 2 RMS(Cart)= 0.01093224 RMS(Int)= 0.00008355 Iteration 3 RMS(Cart)= 0.00007074 RMS(Int)= 0.00005892 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92284 -0.00171 0.00444 0.00000 0.00444 2.92727 R2 2.90338 -0.00656 -0.01256 0.00000 -0.01256 2.89083 R3 2.88492 0.00051 -0.00347 0.00000 -0.00347 2.88146 R4 2.06899 -0.00078 -0.00073 0.00000 -0.00073 2.06826 R5 2.07125 -0.00006 -0.00060 0.00000 -0.00060 2.07065 R6 2.06465 -0.00005 0.00119 0.00000 0.00119 2.06584 R7 2.06154 0.00245 0.00261 0.00000 0.00261 2.06415 R8 2.64537 -0.00046 0.00110 0.00000 0.00110 2.64647 R9 2.65019 -0.00143 -0.00107 0.00000 -0.00108 2.64911 R10 2.63401 -0.00011 0.00025 0.00000 0.00026 2.63426 R11 2.05253 0.00135 0.00167 0.00000 0.00167 2.05419 R12 2.65223 -0.00082 -0.00119 0.00000 -0.00118 2.65105 R13 2.05423 0.00071 0.00092 0.00000 0.00092 2.05515 R14 2.64211 0.00225 0.00195 0.00000 0.00195 2.64406 R15 2.86535 -0.00146 -0.00024 0.00000 -0.00024 2.86512 R16 2.63599 -0.00029 0.00017 0.00000 0.00017 2.63616 R17 2.05506 0.00022 0.00031 0.00000 0.00031 2.05537 R18 2.05017 0.00047 -0.00007 0.00000 -0.00007 2.05010 R19 2.94786 -0.00350 -0.00860 0.00000 -0.00860 2.93926 R20 2.06977 0.00135 0.00344 0.00000 0.00344 2.07321 R21 2.07420 0.00077 0.00059 0.00000 0.00059 2.07479 R22 2.90727 -0.00164 -0.00247 0.00000 -0.00247 2.90481 R23 2.89525 0.00121 0.00246 0.00000 0.00246 2.89771 R24 2.07888 0.00008 0.00011 0.00000 0.00011 2.07900 R25 2.07207 -0.00020 -0.00008 0.00000 -0.00008 2.07199 R26 2.07188 0.00028 0.00034 0.00000 0.00034 2.07223 R27 2.07413 0.00010 0.00010 0.00000 0.00010 2.07423 R28 2.07133 0.00017 0.00018 0.00000 0.00018 2.07151 R29 2.07538 0.00002 -0.00015 0.00000 -0.00015 2.07523 R30 2.06643 0.00066 0.00092 0.00000 0.00092 2.06736 R31 2.56977 -0.00359 -0.00032 0.00000 -0.00032 2.56945 R32 2.28996 -0.00020 0.00053 0.00000 0.00053 2.29049 R33 1.84957 -0.00217 -0.00120 0.00000 -0.00120 1.84836 A1 1.99226 -0.00373 -0.01727 0.00000 -0.01702 1.97524 A2 1.85037 0.00663 0.01486 0.00000 0.01475 1.86512 A3 1.92440 -0.00163 -0.01925 0.00000 -0.01917 1.90522 A4 1.92837 -0.00155 0.02154 0.00000 0.02149 1.94986 A5 1.88923 0.00168 0.00327 0.00000 0.00355 1.89278 A6 1.87605 -0.00134 -0.00338 0.00000 -0.00341 1.87264 A7 1.92658 0.00047 0.00419 0.00000 0.00419 1.93077 A8 1.93088 -0.00020 0.00062 0.00000 0.00064 1.93152 A9 1.93617 -0.00145 -0.01125 0.00000 -0.01124 1.92493 A10 1.88367 0.00010 0.00525 0.00000 0.00526 1.88893 A11 1.88463 0.00072 0.00521 0.00000 0.00520 1.88983 A12 1.90044 0.00044 -0.00373 0.00000 -0.00369 1.89675 A13 2.11468 -0.00448 -0.01127 0.00000 -0.01112 2.10357 A14 2.11110 0.00255 0.00931 0.00000 0.00945 2.12055 A15 2.05649 0.00197 0.00241 0.00000 0.00249 2.05897 A16 2.10953 0.00004 0.00165 0.00000 0.00162 2.11115 A17 2.09403 -0.00088 -0.00443 0.00000 -0.00441 2.08962 A18 2.07959 0.00084 0.00280 0.00000 0.00283 2.08241 A19 2.11881 -0.00082 -0.00306 0.00000 -0.00309 2.11572 A20 2.08662 -0.00035 -0.00125 0.00000 -0.00123 2.08539 A21 2.07776 0.00116 0.00430 0.00000 0.00432 2.08207 A22 2.05282 -0.00003 0.00058 0.00000 0.00066 2.05348 A23 2.08436 0.00379 0.01078 0.00000 0.01089 2.09525 A24 2.14370 -0.00370 -0.01022 0.00000 -0.01009 2.13361 A25 2.11381 0.00080 0.00321 0.00000 0.00317 2.11699 A26 2.08401 0.00003 -0.00157 0.00000 -0.00155 2.08245 A27 2.08534 -0.00083 -0.00162 0.00000 -0.00160 2.08374 A28 2.11486 -0.00197 -0.00478 0.00000 -0.00481 2.11005 A29 2.09011 0.00035 -0.00050 0.00000 -0.00046 2.08965 A30 2.07821 0.00162 0.00517 0.00000 0.00521 2.08342 A31 1.97681 0.00259 0.01474 0.00000 0.01477 1.99157 A32 1.91800 -0.00144 -0.00635 0.00000 -0.00630 1.91170 A33 1.91544 -0.00040 -0.00357 0.00000 -0.00353 1.91191 A34 1.88257 -0.00009 0.00281 0.00000 0.00280 1.88537 A35 1.89420 -0.00052 0.00023 0.00000 0.00024 1.89443 A36 1.87372 -0.00026 -0.00927 0.00000 -0.00924 1.86448 A37 1.92816 -0.00067 -0.00304 0.00000 -0.00304 1.92512 A38 1.97245 -0.00152 -0.00562 0.00000 -0.00562 1.96683 A39 1.85451 0.00130 0.01095 0.00000 0.01095 1.86546 A40 1.92958 0.00176 0.00426 0.00000 0.00427 1.93385 A41 1.89575 -0.00092 -0.00761 0.00000 -0.00762 1.88813 A42 1.87979 0.00004 0.00121 0.00000 0.00120 1.88099 A43 1.94324 -0.00077 -0.00091 0.00000 -0.00091 1.94234 A44 1.94473 0.00049 0.00041 0.00000 0.00041 1.94514 A45 1.93217 0.00038 0.00113 0.00000 0.00113 1.93330 A46 1.88081 0.00019 0.00045 0.00000 0.00045 1.88126 A47 1.87885 0.00007 -0.00037 0.00000 -0.00037 1.87848 A48 1.88127 -0.00036 -0.00075 0.00000 -0.00075 1.88052 A49 1.92366 0.00112 0.00501 0.00000 0.00500 1.92866 A50 1.94030 -0.00053 -0.00196 0.00000 -0.00196 1.93834 A51 1.94905 0.00041 -0.00199 0.00000 -0.00199 1.94706 A52 1.87916 -0.00034 -0.00049 0.00000 -0.00049 1.87867 A53 1.88741 -0.00067 -0.00055 0.00000 -0.00055 1.88686 A54 1.88185 -0.00005 -0.00004 0.00000 -0.00004 1.88181 A55 1.96371 -0.00140 -0.00850 0.00000 -0.00849 1.95522 A56 2.18050 0.00256 0.01150 0.00000 0.01150 2.19200 A57 2.13780 -0.00108 -0.00320 0.00000 -0.00319 2.13461 A58 1.85572 -0.00135 -0.00208 0.00000 -0.00208 1.85364 D1 3.13634 -0.00082 -0.01943 0.00000 -0.01954 3.11680 D2 -1.06308 -0.00053 -0.00973 0.00000 -0.00985 -1.07293 D3 1.04798 -0.00108 -0.02135 0.00000 -0.02148 1.02650 D4 -1.02007 -0.00038 0.00727 0.00000 0.00728 -1.01279 D5 1.06369 -0.00009 0.01696 0.00000 0.01698 1.08067 D6 -3.10843 -0.00064 0.00535 0.00000 0.00534 -3.10309 D7 1.00551 0.00089 0.00152 0.00000 0.00164 1.00715 D8 3.08927 0.00118 0.01122 0.00000 0.01133 3.10061 D9 -1.08285 0.00062 -0.00040 0.00000 -0.00030 -1.08315 D10 -2.13092 0.00344 0.10020 0.00000 0.10024 -2.03068 D11 1.05768 0.00240 0.06855 0.00000 0.06855 1.12624 D12 2.06899 -0.00145 0.07741 0.00000 0.07734 2.14633 D13 -1.02560 -0.00249 0.04575 0.00000 0.04565 -0.97994 D14 0.01909 0.00004 0.06683 0.00000 0.06691 0.08600 D15 -3.07549 -0.00100 0.03517 0.00000 0.03522 -3.04027 D16 2.17683 0.00173 -0.21001 0.00000 -0.20990 1.96693 D17 -0.91371 -0.00003 -0.20592 0.00000 -0.20582 -1.11954 D18 -1.93921 0.00052 -0.20769 0.00000 -0.20781 -2.14702 D19 1.25344 -0.00124 -0.20361 0.00000 -0.20373 1.04970 D20 0.11879 0.00090 -0.19348 0.00000 -0.19346 -0.07467 D21 -2.97175 -0.00086 -0.18940 0.00000 -0.18938 3.12205 D22 -3.09532 -0.00117 -0.03603 0.00000 -0.03616 -3.13148 D23 0.03705 -0.00063 -0.03090 0.00000 -0.03102 0.00604 D24 0.00069 -0.00014 -0.00539 0.00000 -0.00537 -0.00468 D25 3.13306 0.00040 -0.00026 0.00000 -0.00023 3.13284 D26 3.09525 0.00093 0.03438 0.00000 0.03423 3.12949 D27 -0.04615 0.00129 0.04592 0.00000 0.04578 -0.00036 D28 -0.00085 0.00010 0.00365 0.00000 0.00369 0.00284 D29 3.14093 0.00046 0.01519 0.00000 0.01524 -3.12701 D30 0.00524 0.00005 0.00053 0.00000 0.00048 0.00572 D31 -3.13782 0.00027 -0.00012 0.00000 -0.00017 -3.13800 D32 -3.12721 -0.00047 -0.00456 0.00000 -0.00460 -3.13181 D33 0.01292 -0.00025 -0.00521 0.00000 -0.00526 0.00766 D34 -0.01067 0.00008 0.00601 0.00000 0.00605 -0.00462 D35 3.06002 0.00085 0.03367 0.00000 0.03354 3.09356 D36 3.13238 -0.00014 0.00667 0.00000 0.00670 3.13909 D37 -0.08012 0.00064 0.03433 0.00000 0.03420 -0.04592 D38 0.01048 -0.00011 -0.00773 0.00000 -0.00770 0.00278 D39 -3.12298 -0.00018 -0.01209 0.00000 -0.01206 -3.13504 D40 -3.05762 -0.00124 -0.03664 0.00000 -0.03677 -3.09439 D41 0.09211 -0.00132 -0.04101 0.00000 -0.04113 0.05098 D42 -1.36183 -0.00035 0.11509 0.00000 0.11508 -1.24675 D43 0.74490 0.00026 0.12415 0.00000 0.12417 0.86907 D44 2.80155 -0.00116 0.10720 0.00000 0.10718 2.90873 D45 1.70499 0.00064 0.14439 0.00000 0.14439 1.84938 D46 -2.47146 0.00126 0.15345 0.00000 0.15348 -2.31799 D47 -0.41482 -0.00016 0.13650 0.00000 0.13648 -0.27833 D48 -0.00491 0.00003 0.00299 0.00000 0.00293 -0.00198 D49 3.13649 -0.00033 -0.00854 0.00000 -0.00858 3.12791 D50 3.12854 0.00010 0.00735 0.00000 0.00730 3.13583 D51 -0.01325 -0.00025 -0.00417 0.00000 -0.00421 -0.01746 D52 3.03253 -0.00083 0.03814 0.00000 0.03815 3.07068 D53 -1.07843 -0.00017 0.03728 0.00000 0.03726 -1.04116 D54 0.97939 -0.00013 0.04255 0.00000 0.04254 1.02193 D55 0.90585 -0.00063 0.03445 0.00000 0.03447 0.94033 D56 3.07808 0.00004 0.03358 0.00000 0.03359 3.11167 D57 -1.14729 0.00007 0.03885 0.00000 0.03887 -1.10842 D58 -1.11896 0.00000 0.04375 0.00000 0.04375 -1.07521 D59 1.05327 0.00067 0.04288 0.00000 0.04286 1.09613 D60 3.11108 0.00070 0.04815 0.00000 0.04814 -3.12396 D61 -3.03381 -0.00081 -0.02848 0.00000 -0.02847 -3.06229 D62 -0.93347 -0.00076 -0.02824 0.00000 -0.02824 -0.96170 D63 1.15997 -0.00064 -0.02816 0.00000 -0.02816 1.13181 D64 1.05281 0.00036 -0.02208 0.00000 -0.02208 1.03073 D65 -3.13002 0.00041 -0.02185 0.00000 -0.02185 3.13131 D66 -1.03659 0.00053 -0.02177 0.00000 -0.02177 -1.05836 D67 -1.00620 -0.00015 -0.02140 0.00000 -0.02140 -1.02760 D68 1.09415 -0.00011 -0.02117 0.00000 -0.02117 1.07298 D69 -3.09560 0.00001 -0.02109 0.00000 -0.02109 -3.11669 D70 -3.10305 0.00035 -0.02463 0.00000 -0.02463 -3.12769 D71 -1.02078 0.00032 -0.02325 0.00000 -0.02325 -1.04402 D72 1.08183 0.00018 -0.02599 0.00000 -0.02600 1.05583 D73 -0.93160 -0.00031 -0.02955 0.00000 -0.02955 -0.96115 D74 1.15068 -0.00034 -0.02817 0.00000 -0.02816 1.12252 D75 -3.02991 -0.00049 -0.03091 0.00000 -0.03091 -3.06082 D76 1.13716 -0.00039 -0.03562 0.00000 -0.03562 1.10154 D77 -3.06375 -0.00043 -0.03423 0.00000 -0.03423 -3.09798 D78 -0.96115 -0.00057 -0.03698 0.00000 -0.03698 -0.99813 D79 -3.03064 -0.00315 -0.10522 0.00000 -0.10521 -3.13585 D80 0.06133 -0.00132 -0.10862 0.00000 -0.10863 -0.04730 Item Value Threshold Converged? Maximum Force 0.006631 0.000450 NO RMS Force 0.001421 0.000300 NO Maximum Displacement 0.573591 0.001800 NO RMS Displacement 0.155677 0.001200 NO Predicted change in Energy=-6.975957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147500 0.285706 0.412945 2 6 0 0.187990 1.632811 1.100187 3 1 0 1.249119 1.674627 1.370199 4 1 0 -0.028243 2.470978 0.432507 5 1 0 -0.402347 1.750403 2.011669 6 6 0 -1.625361 0.151023 0.041531 7 6 0 -2.419623 -0.840078 0.631564 8 6 0 -3.764242 -0.978605 0.290942 9 6 0 -4.364725 -0.136683 -0.657027 10 6 0 -3.567803 0.851573 -1.245207 11 6 0 -2.222426 0.994807 -0.905424 12 1 0 -1.630106 1.763580 -1.390270 13 1 0 -4.007396 1.523219 -1.979133 14 6 0 -5.812417 -0.350563 -1.053472 15 6 0 -6.053023 -1.619655 -1.919926 16 6 0 -7.555390 -1.806979 -2.185737 17 1 0 -7.750518 -2.740261 -2.727139 18 1 0 -8.127448 -1.836238 -1.250659 19 1 0 -7.949073 -0.981794 -2.793097 20 6 0 -5.266063 -1.595450 -3.235763 21 1 0 -5.472416 -2.497641 -3.823233 22 1 0 -5.547354 -0.728184 -3.847884 23 1 0 -4.187750 -1.544431 -3.058370 24 1 0 -5.698518 -2.479581 -1.332390 25 1 0 -6.431408 -0.433027 -0.151433 26 1 0 -6.174450 0.524889 -1.608424 27 1 0 -4.359707 -1.754476 0.766531 28 1 0 -1.983710 -1.515360 1.363419 29 6 0 0.754255 0.177318 -0.811845 30 8 0 1.669028 -0.820595 -0.684854 31 1 0 2.199701 -0.810629 -1.506431 32 8 0 0.727597 0.912916 -1.774817 33 1 0 0.116916 -0.536316 1.085436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549047 0.000000 3 H 2.189973 1.095742 0.000000 4 H 2.188611 1.093195 1.773441 0.000000 5 H 2.183163 1.092303 1.773292 1.775650 0.000000 6 C 1.529759 2.569959 3.514166 2.843561 2.816953 7 C 2.545138 3.624146 4.508768 4.089182 3.561556 8 C 3.833300 4.805675 5.773926 5.086979 4.659477 9 C 4.371297 5.190966 6.237446 5.176104 5.136484 10 C 3.842935 4.496353 5.542608 4.238594 4.629822 11 C 2.558562 3.199942 4.206214 2.963710 3.520375 12 H 2.762937 3.086252 3.989742 2.527626 3.616733 13 H 4.706620 5.205332 6.234733 4.748464 5.382795 14 C 5.886128 6.676594 7.735688 6.604990 6.563384 15 C 6.629321 7.658320 8.660167 7.652790 7.664520 16 C 8.124612 9.087870 10.113636 9.045112 9.024367 17 H 8.764844 9.838297 10.829260 9.837373 9.829444 18 H 8.423170 9.311675 10.349641 9.326429 9.120524 19 H 8.529350 9.391784 10.440131 9.223107 9.354344 20 C 6.561365 7.679117 8.622986 7.578048 7.898482 21 H 7.351663 8.563929 9.463540 8.511023 8.820292 22 H 6.952773 7.934221 8.899097 7.682250 8.182227 23 H 5.632321 6.821697 7.715834 6.753608 7.133757 24 H 6.442578 7.581568 8.534113 7.731424 7.558103 25 H 6.350008 7.046323 8.108518 7.055122 6.767271 26 H 6.361389 7.003193 8.081056 6.762287 6.922726 27 H 4.693618 5.680369 6.601673 6.060331 5.430953 28 H 2.742062 3.833608 4.541722 4.536665 3.685939 29 C 1.524802 2.468801 2.692237 2.724259 3.432864 30 O 2.393499 3.376247 3.259709 3.868291 4.262847 31 H 3.224176 4.100224 3.918559 4.414992 5.070164 32 O 2.438338 3.012486 3.277700 2.805554 4.039262 33 H 1.094477 2.170341 2.500248 3.080779 2.521235 6 7 8 9 10 6 C 0.000000 7 C 1.400454 0.000000 8 C 2.431682 1.393992 0.000000 9 C 2.841632 2.436935 1.402875 0.000000 10 C 2.433012 2.775297 2.397477 1.399175 0.000000 11 C 1.401849 2.401671 2.775400 2.435450 1.394994 12 H 2.156483 3.389717 3.860128 3.409807 2.146501 13 H 3.411758 3.862892 3.386959 2.151958 1.087656 14 C 4.356840 3.819689 2.529211 1.516155 2.553466 15 C 5.156239 4.507709 3.246136 2.577687 3.569109 16 C 6.630214 5.937018 4.603580 3.912440 4.883989 17 H 7.317281 6.581035 5.301192 4.746322 5.708984 18 H 6.920700 6.092156 4.706340 4.171207 5.292894 19 H 7.021946 6.505628 5.198472 4.257295 4.995270 20 C 5.200532 4.860970 3.882476 3.096820 3.582503 21 H 6.062314 5.649095 4.706566 4.101946 4.635839 22 H 5.593083 5.464492 4.513544 3.453991 3.631553 23 H 4.364605 4.151867 3.423070 2.789180 3.068017 24 H 5.039677 4.158875 2.937611 2.779261 3.955267 25 H 4.845248 4.107699 2.758101 2.148167 3.323669 26 H 4.853487 4.580328 3.417190 2.148939 2.652029 27 H 3.410747 2.149015 1.087538 2.154947 3.386103 28 H 2.156996 1.087031 2.146766 3.413529 3.862208 29 C 2.528145 3.632083 4.792611 5.130938 4.395749 30 O 3.510652 4.295393 5.522460 6.072453 5.525807 31 H 4.236987 5.090191 6.231163 6.653374 6.007933 32 O 3.068553 4.332281 5.293566 5.318163 4.328361 33 H 2.144226 2.594668 3.986255 4.825038 4.575510 11 12 13 14 15 11 C 0.000000 12 H 1.084864 0.000000 13 H 2.148997 2.460902 0.000000 14 C 3.836662 4.698378 2.761523 0.000000 15 C 4.747431 5.593658 3.750434 1.555388 0.000000 16 C 6.158710 6.963522 4.870438 2.537938 1.537157 17 H 6.915865 7.715649 5.722564 3.502578 2.188341 18 H 6.557689 7.429242 5.365767 2.757804 2.190448 19 H 6.345451 7.030956 4.740722 2.826667 2.182727 20 C 4.626407 5.282908 3.590190 2.571118 1.533402 21 H 5.592248 6.232227 4.659861 3.520955 2.174980 22 H 4.762553 5.252959 3.306435 2.832243 2.183448 23 H 3.865929 4.501892 3.256955 2.843323 2.186540 24 H 4.933244 5.878753 4.393243 2.150230 1.100157 25 H 4.508075 5.423310 3.611540 1.097097 2.163059 26 H 4.041476 4.715189 2.414584 1.097932 2.170449 27 H 3.862896 4.947649 4.290230 2.719145 3.178450 28 H 3.391986 4.296427 4.949840 4.675159 5.229774 29 C 3.088312 2.921640 5.084027 6.592285 7.127131 30 O 4.299738 4.249689 6.276178 7.505253 7.860914 31 H 4.814147 4.616001 6.648183 8.038089 8.302588 32 O 3.076554 2.535798 4.778532 6.699889 7.239599 33 H 3.432256 3.804041 5.535632 6.306063 6.947948 16 17 18 19 20 16 C 0.000000 17 H 1.096451 0.000000 18 H 1.096576 1.771814 0.000000 19 H 1.097635 1.770870 1.772288 0.000000 20 C 2.527512 2.782410 3.490865 2.787664 0.000000 21 H 2.738099 2.539692 3.755633 3.081039 1.096198 22 H 2.821124 3.187234 3.824951 2.635366 1.098166 23 H 3.488756 3.772670 4.344444 3.812412 1.093998 24 H 2.151411 2.494791 2.514015 3.072788 2.142787 25 H 2.699902 3.701032 2.460457 3.095616 3.496047 26 H 2.770901 3.794300 3.084982 2.612055 2.822984 27 H 4.350980 4.967403 4.274530 5.113857 4.106717 28 H 6.612501 7.175592 6.684451 7.290190 5.650906 29 C 8.653046 9.193029 9.117654 9.000934 6.727728 30 O 9.397632 9.827710 9.865222 9.847768 7.429874 31 H 9.829342 10.208843 10.381103 10.231443 7.703517 32 O 8.727804 9.280682 9.286787 8.939319 6.659597 33 H 8.436791 9.016076 8.666988 8.961119 6.983624 21 22 23 24 25 21 H 0.000000 22 H 1.771215 0.000000 23 H 1.773131 1.771472 0.000000 24 H 2.501149 3.068869 2.477082 0.000000 25 H 4.320232 3.812141 3.836600 2.473898 0.000000 26 H 3.812337 2.641708 3.214251 3.054431 1.762513 27 H 4.780831 4.874075 3.834521 2.593002 2.623133 28 H 6.327503 6.362144 4.940734 4.690086 4.821642 29 C 7.415881 7.053208 5.695147 6.997740 7.241714 30 O 7.978855 7.879686 6.360767 7.579727 8.127226 31 H 8.189930 8.093581 6.614114 8.074500 8.744978 32 O 7.366686 6.809245 5.643288 7.280092 7.463129 33 H 7.693014 7.513881 6.059503 6.591012 6.664913 26 27 28 29 30 26 H 0.000000 27 H 3.758884 0.000000 28 H 5.527818 2.461466 0.000000 29 C 6.983001 5.689966 3.885021 0.000000 30 O 8.011458 6.270909 4.245069 1.359694 0.000000 31 H 8.480591 7.005929 5.121876 1.883562 0.978112 32 O 6.914948 6.281250 4.805855 1.212077 2.253747 33 H 6.925629 4.650352 2.334188 2.124888 2.371454 31 32 33 31 H 0.000000 32 O 2.282483 0.000000 33 H 3.336318 3.264086 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790590 0.536681 0.348611 2 6 0 3.592567 1.480155 -0.582108 3 1 0 4.665172 1.412874 -0.368473 4 1 0 3.435303 1.213155 -1.630467 5 1 0 3.278019 2.515638 -0.433916 6 6 0 1.279365 0.610230 0.122888 7 6 0 0.429834 1.066462 1.138477 8 6 0 -0.949632 1.125875 0.946756 9 6 0 -1.533396 0.725381 -0.264393 10 6 0 -0.681614 0.269097 -1.276304 11 6 0 0.699507 0.210198 -1.089103 12 1 0 1.329730 -0.160850 -1.890397 13 1 0 -1.104947 -0.042366 -2.228552 14 6 0 -3.041187 0.742077 -0.422552 15 6 0 -3.776844 -0.366367 0.383295 16 6 0 -5.299181 -0.207290 0.241745 17 1 0 -5.834921 -0.930897 0.867510 18 1 0 -5.626468 0.797095 0.535975 19 1 0 -5.612608 -0.370245 -0.797490 20 6 0 -3.337373 -1.779641 -0.017758 21 1 0 -3.886943 -2.531301 0.560714 22 1 0 -3.535895 -1.967696 -1.081333 23 1 0 -2.268008 -1.932382 0.155328 24 1 0 -3.513340 -0.220337 1.441400 25 1 0 -3.433250 1.714157 -0.098563 26 1 0 -3.300415 0.632533 -1.483805 27 1 0 -1.586695 1.487311 1.750655 28 1 0 0.848339 1.376030 2.092761 29 6 0 3.327432 -0.871972 0.119446 30 8 0 3.977635 -1.353888 1.212040 31 1 0 4.287815 -2.249907 0.971952 32 8 0 3.254922 -1.494438 -0.918055 33 1 0 2.998258 0.798471 1.390829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3727713 0.2513901 0.2403578 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.1616863848 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.18D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.016023 0.001567 0.002893 Ang= -1.87 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.007783 -0.002550 -0.003732 Ang= 1.03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -656.702815094 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 -0.000968107 0.001048048 -0.000486101 2 6 -0.000868219 -0.001555136 0.000362686 3 1 0.000113954 0.000066270 0.000085639 4 1 -0.000187442 -0.000074081 -0.000196931 5 1 -0.001169356 -0.000034409 0.000935881 6 6 0.002410537 0.000328010 -0.002882109 7 6 0.000381099 0.000240514 0.000191782 8 6 -0.000045136 0.001524174 -0.000292130 9 6 -0.000906174 -0.004364661 0.000853801 10 6 -0.000119033 0.000460385 0.000884442 11 6 -0.000416815 0.001831680 0.000976499 12 1 0.000482097 -0.000557526 -0.000337685 13 1 0.000297334 -0.000080500 -0.000438235 14 6 0.002164562 -0.000624465 -0.003439255 15 6 -0.001021601 0.000878841 0.001559234 16 6 0.000972011 0.000281199 0.001105715 17 1 0.000344639 0.000151277 -0.000123993 18 1 -0.000266717 0.000027801 0.000044261 19 1 -0.000273319 0.000105224 0.000008441 20 6 -0.000013957 0.000470182 0.000351837 21 1 0.000357985 -0.000030164 -0.000297245 22 1 -0.000203708 -0.000035639 -0.000033458 23 1 0.000434425 0.000246223 -0.000227227 24 1 -0.000485333 -0.000498988 -0.000291837 25 1 -0.000599417 0.000399412 0.000607623 26 1 -0.000460233 0.000555125 0.000247312 27 1 0.000222911 -0.000365202 0.000439747 28 1 0.000597824 -0.000152179 0.000663257 29 6 0.002272483 -0.000809840 -0.000006108 30 8 -0.002426781 0.000093069 -0.001910129 31 1 -0.000572197 0.000945397 0.001394615 32 8 0.000159781 -0.001333909 -0.000126328 33 1 -0.000208095 0.000863866 0.000375996 ------------------------------------------------------------------- Cartesian Forces: Max 0.004364661 RMS 0.001009933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003687482 RMS 0.000841082 Search for a local minimum. Step number 18 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 18 ITU= 0 -1 -1 1 1 1 1 0 -1 0 -1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00095 0.00197 0.00237 0.00237 0.00246 Eigenvalues --- 0.00345 0.00642 0.01226 0.01528 0.01633 Eigenvalues --- 0.01764 0.01765 0.01766 0.01774 0.01782 Eigenvalues --- 0.01879 0.02150 0.03371 0.03789 0.04170 Eigenvalues --- 0.04571 0.04737 0.04892 0.05203 0.05367 Eigenvalues --- 0.05372 0.05446 0.05465 0.05495 0.05543 Eigenvalues --- 0.05916 0.06092 0.09387 0.13165 0.15260 Eigenvalues --- 0.15776 0.15912 0.15974 0.15996 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16009 0.16032 Eigenvalues --- 0.16089 0.16141 0.16687 0.16792 0.17013 Eigenvalues --- 0.18603 0.20347 0.22009 0.23012 0.23479 Eigenvalues --- 0.24108 0.24656 0.25182 0.26739 0.27113 Eigenvalues --- 0.28293 0.28430 0.28586 0.28625 0.31013 Eigenvalues --- 0.32624 0.33218 0.34621 0.34713 0.34768 Eigenvalues --- 0.34791 0.34809 0.34810 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34816 0.34821 Eigenvalues --- 0.34840 0.35071 0.35535 0.36252 0.36751 Eigenvalues --- 0.38432 0.40632 0.41093 0.41798 0.41986 Eigenvalues --- 0.42334 0.46823 0.78366 RFO step: Lambda=-7.85903114D-04 EMin= 9.47964540D-04 Quartic linear search produced a step of 0.01102. Iteration 1 RMS(Cart)= 0.04057997 RMS(Int)= 0.00063685 Iteration 2 RMS(Cart)= 0.00083252 RMS(Int)= 0.00001614 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00001612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92727 -0.00132 -0.00004 -0.00250 -0.00254 2.92473 R2 2.89083 -0.00369 0.00012 -0.00552 -0.00540 2.88543 R3 2.88146 0.00026 0.00003 -0.00072 -0.00069 2.88077 R4 2.06826 -0.00047 0.00001 -0.00071 -0.00070 2.06756 R5 2.07065 0.00013 0.00001 0.00045 0.00046 2.07111 R6 2.06584 0.00010 -0.00001 0.00017 0.00016 2.06600 R7 2.06415 0.00141 -0.00003 0.00225 0.00222 2.06637 R8 2.64647 -0.00044 -0.00001 0.00045 0.00044 2.64691 R9 2.64911 -0.00090 0.00001 -0.00089 -0.00087 2.64824 R10 2.63426 -0.00031 0.00000 -0.00034 -0.00034 2.63393 R11 2.05419 0.00078 -0.00002 0.00122 0.00120 2.05539 R12 2.65105 -0.00066 0.00001 -0.00139 -0.00138 2.64967 R13 2.05515 0.00033 -0.00001 0.00098 0.00097 2.05612 R14 2.64406 0.00116 -0.00002 0.00202 0.00200 2.64605 R15 2.86512 -0.00105 0.00000 -0.00289 -0.00288 2.86223 R16 2.63616 -0.00022 0.00000 -0.00020 -0.00020 2.63595 R17 2.05537 0.00013 0.00000 0.00033 0.00033 2.05570 R18 2.05010 0.00002 0.00000 0.00039 0.00039 2.05048 R19 2.93926 -0.00244 0.00008 -0.00634 -0.00626 2.93300 R20 2.07321 0.00081 -0.00003 0.00188 0.00185 2.07506 R21 2.07479 0.00047 -0.00001 0.00118 0.00117 2.07596 R22 2.90481 -0.00101 0.00002 -0.00248 -0.00246 2.90235 R23 2.89771 0.00048 -0.00002 0.00088 0.00086 2.89857 R24 2.07900 0.00008 0.00000 0.00007 0.00007 2.07907 R25 2.07199 -0.00013 0.00000 -0.00019 -0.00019 2.07180 R26 2.07223 0.00018 0.00000 0.00028 0.00028 2.07251 R27 2.07423 0.00017 0.00000 0.00053 0.00053 2.07476 R28 2.07151 0.00012 0.00000 0.00025 0.00025 2.07176 R29 2.07523 0.00004 0.00000 0.00013 0.00013 2.07536 R30 2.06736 0.00040 -0.00001 0.00129 0.00129 2.06864 R31 2.56945 -0.00282 0.00000 -0.00517 -0.00516 2.56429 R32 2.29049 -0.00071 -0.00001 -0.00069 -0.00069 2.28980 R33 1.84836 -0.00147 0.00001 -0.00185 -0.00184 1.84652 A1 1.97524 -0.00206 0.00017 -0.00419 -0.00407 1.97118 A2 1.86512 0.00324 -0.00015 0.01415 0.01401 1.87914 A3 1.90522 -0.00062 0.00019 -0.00508 -0.00490 1.90032 A4 1.94986 -0.00043 -0.00021 0.00100 0.00078 1.95064 A5 1.89278 0.00057 -0.00003 -0.00211 -0.00217 1.89062 A6 1.87264 -0.00066 0.00003 -0.00389 -0.00384 1.86880 A7 1.93077 0.00034 -0.00004 0.00184 0.00180 1.93257 A8 1.93152 -0.00033 -0.00001 -0.00069 -0.00070 1.93082 A9 1.92493 -0.00055 0.00011 -0.00210 -0.00199 1.92294 A10 1.88893 0.00011 -0.00005 0.00032 0.00027 1.88920 A11 1.88983 0.00024 -0.00005 0.00157 0.00152 1.89135 A12 1.89675 0.00022 0.00004 -0.00089 -0.00086 1.89589 A13 2.10357 -0.00333 0.00011 -0.00761 -0.00756 2.09601 A14 2.12055 0.00226 -0.00009 0.00631 0.00616 2.12671 A15 2.05897 0.00108 -0.00002 0.00154 0.00149 2.06046 A16 2.11115 0.00013 -0.00002 0.00086 0.00085 2.11200 A17 2.08962 -0.00047 0.00004 -0.00172 -0.00170 2.08792 A18 2.08241 0.00034 -0.00003 0.00089 0.00084 2.08325 A19 2.11572 -0.00044 0.00003 -0.00134 -0.00130 2.11442 A20 2.08539 -0.00031 0.00001 -0.00124 -0.00123 2.08416 A21 2.08207 0.00075 -0.00004 0.00258 0.00253 2.08461 A22 2.05348 -0.00011 0.00000 -0.00007 -0.00011 2.05337 A23 2.09525 0.00231 -0.00010 0.00591 0.00576 2.10101 A24 2.13361 -0.00217 0.00010 -0.00519 -0.00513 2.12847 A25 2.11699 0.00057 -0.00003 0.00191 0.00189 2.11888 A26 2.08245 -0.00001 0.00002 0.00015 0.00016 2.08261 A27 2.08374 -0.00056 0.00002 -0.00206 -0.00205 2.08169 A28 2.11005 -0.00123 0.00005 -0.00291 -0.00286 2.10719 A29 2.08965 0.00024 0.00001 -0.00023 -0.00023 2.08942 A30 2.08342 0.00100 -0.00005 0.00307 0.00301 2.08643 A31 1.99157 0.00110 -0.00014 0.00352 0.00338 1.99495 A32 1.91170 -0.00062 0.00006 -0.00235 -0.00229 1.90941 A33 1.91191 -0.00012 0.00004 0.00073 0.00076 1.91266 A34 1.88537 0.00004 -0.00003 0.00106 0.00104 1.88641 A35 1.89443 -0.00027 0.00000 0.00150 0.00149 1.89593 A36 1.86448 -0.00020 0.00009 -0.00502 -0.00493 1.85954 A37 1.92512 -0.00018 0.00003 -0.00105 -0.00102 1.92410 A38 1.96683 -0.00117 0.00005 -0.00750 -0.00744 1.95939 A39 1.86546 0.00073 -0.00011 0.00569 0.00558 1.87105 A40 1.93385 0.00102 -0.00004 0.00444 0.00438 1.93824 A41 1.88813 -0.00054 0.00007 -0.00220 -0.00213 1.88600 A42 1.88099 0.00015 -0.00001 0.00087 0.00087 1.88185 A43 1.94234 -0.00054 0.00001 -0.00219 -0.00218 1.94016 A44 1.94514 0.00034 0.00000 0.00139 0.00138 1.94653 A45 1.93330 0.00030 -0.00001 0.00174 0.00172 1.93502 A46 1.88126 0.00014 0.00000 0.00072 0.00072 1.88198 A47 1.87848 0.00004 0.00000 -0.00069 -0.00068 1.87780 A48 1.88052 -0.00028 0.00001 -0.00103 -0.00103 1.87949 A49 1.92866 0.00059 -0.00005 0.00425 0.00420 1.93287 A50 1.93834 -0.00034 0.00002 -0.00152 -0.00150 1.93684 A51 1.94706 0.00036 0.00002 -0.00045 -0.00043 1.94662 A52 1.87867 -0.00017 0.00000 -0.00071 -0.00071 1.87796 A53 1.88686 -0.00037 0.00001 -0.00102 -0.00101 1.88585 A54 1.88181 -0.00010 0.00000 -0.00067 -0.00068 1.88114 A55 1.95522 -0.00066 0.00008 -0.00285 -0.00279 1.95243 A56 2.19200 0.00131 -0.00011 0.00331 0.00318 2.19518 A57 2.13461 -0.00060 0.00003 0.00014 0.00015 2.13475 A58 1.85364 -0.00103 0.00002 -0.00354 -0.00352 1.85012 D1 3.11680 -0.00055 0.00019 -0.01213 -0.01194 3.10486 D2 -1.07293 -0.00041 0.00009 -0.01098 -0.01088 -1.08382 D3 1.02650 -0.00071 0.00021 -0.01392 -0.01370 1.01280 D4 -1.01279 -0.00012 -0.00007 -0.00349 -0.00355 -1.01634 D5 1.08067 0.00002 -0.00017 -0.00234 -0.00250 1.07817 D6 -3.10309 -0.00028 -0.00005 -0.00527 -0.00532 -3.10841 D7 1.00715 0.00052 -0.00001 -0.00309 -0.00311 1.00404 D8 3.10061 0.00066 -0.00011 -0.00194 -0.00206 3.09855 D9 -1.08315 0.00036 0.00001 -0.00487 -0.00488 -1.08803 D10 -2.03068 0.00180 -0.00098 0.01708 0.01609 -2.01459 D11 1.12624 0.00101 -0.00067 -0.00109 -0.00177 1.12447 D12 2.14633 -0.00063 -0.00076 0.00092 0.00016 2.14649 D13 -0.97994 -0.00142 -0.00045 -0.01726 -0.01769 -0.99764 D14 0.08600 0.00008 -0.00065 0.00643 0.00577 0.09177 D15 -3.04027 -0.00071 -0.00034 -0.01175 -0.01208 -3.05235 D16 1.96693 0.00125 0.00205 0.06645 0.06849 2.03541 D17 -1.11954 0.00032 0.00201 0.05431 0.05630 -1.06324 D18 -2.14702 0.00062 0.00203 0.07159 0.07364 -2.07338 D19 1.04970 -0.00031 0.00199 0.05945 0.06145 1.11116 D20 -0.07467 0.00066 0.00189 0.06716 0.06905 -0.00562 D21 3.12205 -0.00027 0.00185 0.05502 0.05686 -3.10427 D22 -3.13148 -0.00075 0.00035 -0.02434 -0.02393 3.12778 D23 0.00604 -0.00040 0.00030 -0.01567 -0.01532 -0.00929 D24 -0.00468 0.00002 0.00005 -0.00674 -0.00670 -0.01138 D25 3.13284 0.00038 0.00000 0.00193 0.00191 3.13474 D26 3.12949 0.00069 -0.00034 0.02381 0.02353 -3.13017 D27 -0.00036 0.00088 -0.00045 0.03042 0.03003 0.02967 D28 0.00284 -0.00005 -0.00004 0.00616 0.00610 0.00894 D29 -3.12701 0.00015 -0.00015 0.01277 0.01260 -3.11441 D30 0.00572 0.00000 -0.00001 -0.00003 -0.00002 0.00570 D31 -3.13800 0.00024 0.00000 0.00411 0.00412 -3.13387 D32 -3.13181 -0.00035 0.00004 -0.00865 -0.00860 -3.14041 D33 0.00766 -0.00011 0.00005 -0.00452 -0.00446 0.00320 D34 -0.00462 -0.00001 -0.00006 0.00732 0.00725 0.00263 D35 3.09356 0.00056 -0.00033 0.02368 0.02339 3.11695 D36 3.13909 -0.00024 -0.00006 0.00320 0.00311 -3.14099 D37 -0.04592 0.00032 -0.00034 0.01955 0.01926 -0.02666 D38 0.00278 -0.00002 0.00008 -0.00790 -0.00784 -0.00506 D39 -3.13504 -0.00006 0.00012 -0.00941 -0.00930 3.13884 D40 -3.09439 -0.00072 0.00036 -0.02494 -0.02454 -3.11893 D41 0.05098 -0.00076 0.00040 -0.02645 -0.02601 0.02497 D42 -1.24675 -0.00054 -0.00113 -0.01051 -0.01163 -1.25838 D43 0.86907 -0.00020 -0.00121 -0.00845 -0.00967 0.85940 D44 2.90873 -0.00086 -0.00105 -0.01546 -0.01651 2.89222 D45 1.84938 0.00011 -0.00141 0.00677 0.00536 1.85474 D46 -2.31799 0.00046 -0.00150 0.00883 0.00733 -2.31066 D47 -0.27833 -0.00021 -0.00133 0.00182 0.00049 -0.27785 D48 -0.00198 0.00005 -0.00003 0.00121 0.00121 -0.00078 D49 3.12791 -0.00015 0.00008 -0.00540 -0.00530 3.12260 D50 3.13583 0.00009 -0.00007 0.00273 0.00268 3.13851 D51 -0.01746 -0.00011 0.00004 -0.00389 -0.00383 -0.02129 D52 3.07068 -0.00054 -0.00037 -0.01484 -0.01521 3.05546 D53 -1.04116 -0.00021 -0.00036 -0.01534 -0.01569 -1.05686 D54 1.02193 -0.00022 -0.00042 -0.01491 -0.01533 1.00659 D55 0.94033 -0.00050 -0.00034 -0.01494 -0.01529 0.92504 D56 3.11167 -0.00017 -0.00033 -0.01544 -0.01576 3.09591 D57 -1.10842 -0.00019 -0.00038 -0.01502 -0.01540 -1.12383 D58 -1.07521 -0.00015 -0.00043 -0.01037 -0.01080 -1.08602 D59 1.09613 0.00019 -0.00042 -0.01087 -0.01128 1.08485 D60 -3.12396 0.00017 -0.00047 -0.01045 -0.01092 -3.13488 D61 -3.06229 -0.00057 0.00028 -0.01389 -0.01361 -3.07590 D62 -0.96170 -0.00053 0.00028 -0.01352 -0.01325 -0.97495 D63 1.13181 -0.00045 0.00028 -0.01274 -0.01246 1.11935 D64 1.03073 0.00034 0.00022 -0.00665 -0.00643 1.02430 D65 3.13131 0.00038 0.00021 -0.00628 -0.00607 3.12525 D66 -1.05836 0.00045 0.00021 -0.00549 -0.00528 -1.06364 D67 -1.02760 -0.00010 0.00021 -0.00891 -0.00871 -1.03631 D68 1.07298 -0.00006 0.00021 -0.00855 -0.00834 1.06464 D69 -3.11669 0.00001 0.00021 -0.00776 -0.00755 -3.12425 D70 -3.12769 0.00017 0.00024 -0.01707 -0.01683 3.13867 D71 -1.04402 0.00012 0.00023 -0.01617 -0.01594 -1.05996 D72 1.05583 0.00000 0.00025 -0.01837 -0.01811 1.03772 D73 -0.96115 -0.00016 0.00029 -0.02064 -0.02035 -0.98150 D74 1.12252 -0.00021 0.00028 -0.01974 -0.01947 1.10305 D75 -3.06082 -0.00033 0.00030 -0.02193 -0.02164 -3.08245 D76 1.10154 -0.00015 0.00035 -0.02027 -0.01992 1.08162 D77 -3.09798 -0.00020 0.00033 -0.01936 -0.01903 -3.11701 D78 -0.99813 -0.00031 0.00036 -0.02156 -0.02120 -1.01933 D79 -3.13585 0.00025 0.00103 0.03872 0.03976 -3.09610 D80 -0.04730 0.00122 0.00106 0.05052 0.05157 0.00428 Item Value Threshold Converged? Maximum Force 0.003687 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.174282 0.001800 NO RMS Displacement 0.040463 0.001200 NO Predicted change in Energy=-4.097111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140202 0.300612 0.417151 2 6 0 0.154498 1.651067 1.113429 3 1 0 1.205626 1.709067 1.418296 4 1 0 -0.052622 2.485732 0.438377 5 1 0 -0.469308 1.759800 2.004909 6 6 0 -1.605313 0.144911 0.016360 7 6 0 -2.393145 -0.850914 0.607611 8 6 0 -3.736770 -0.999512 0.268044 9 6 0 -4.341975 -0.162678 -0.680348 10 6 0 -3.548102 0.824945 -1.276179 11 6 0 -2.203805 0.979207 -0.937392 12 1 0 -1.611926 1.743098 -1.430877 13 1 0 -3.989226 1.487619 -2.017560 14 6 0 -5.794998 -0.359998 -1.059676 15 6 0 -6.064036 -1.620966 -1.923687 16 6 0 -7.572753 -1.797952 -2.150193 17 1 0 -7.784450 -2.720918 -2.702736 18 1 0 -8.119819 -1.842024 -1.200676 19 1 0 -7.981626 -0.961606 -2.732227 20 6 0 -5.307243 -1.583944 -3.257333 21 1 0 -5.512445 -2.486135 -3.845452 22 1 0 -5.613925 -0.718182 -3.859430 23 1 0 -4.225409 -1.517951 -3.103715 24 1 0 -5.700470 -2.489259 -1.354200 25 1 0 -6.402927 -0.435208 -0.148340 26 1 0 -6.156430 0.522593 -1.604853 27 1 0 -4.326552 -1.777278 0.748763 28 1 0 -1.952955 -1.516906 1.346329 29 6 0 0.789848 0.187468 -0.785396 30 8 0 1.649598 -0.855222 -0.663022 31 1 0 2.226747 -0.822397 -1.450814 32 8 0 0.819823 0.944080 -1.731379 33 1 0 0.117877 -0.513846 1.100610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547701 0.000000 3 H 2.190271 1.095982 0.000000 4 H 2.186977 1.093280 1.773877 0.000000 5 H 2.181402 1.093478 1.775414 1.776127 0.000000 6 C 1.526901 2.563007 3.509044 2.840491 2.802267 7 C 2.537329 3.606417 4.490196 4.079203 3.531206 8 C 3.827253 4.783536 5.752110 5.074337 4.615931 9 C 4.367384 5.169679 6.219615 5.163736 5.089605 10 C 3.841364 4.483520 5.535323 4.232765 4.595483 11 C 2.560027 3.196695 4.207871 2.964784 3.503561 12 H 2.768022 3.098745 4.007187 2.545004 3.620840 13 H 4.706569 5.196178 6.232226 4.746020 5.352024 14 C 5.881678 6.645545 7.709093 6.581582 6.499861 15 C 6.653104 7.655093 8.666369 7.653850 7.626561 16 C 8.138676 9.069585 10.104120 9.033439 8.965568 17 H 8.791921 9.833833 10.836472 9.836512 9.785196 18 H 8.419177 9.274756 10.316646 9.300303 9.043187 19 H 8.543987 9.370787 10.429043 9.209016 9.288780 20 C 6.614507 7.707106 8.667347 7.604708 7.891606 21 H 7.402482 8.591926 9.509955 8.536997 8.814075 22 H 7.020593 7.976050 8.958359 7.724266 8.185227 23 H 5.691448 6.856425 7.769065 6.781448 7.137925 24 H 6.468202 7.583676 8.544403 7.737057 7.530150 25 H 6.331109 6.996030 8.058682 7.014450 6.682992 26 H 6.350809 6.963500 8.046553 6.729426 6.848680 27 H 4.685416 5.653879 6.573269 6.044508 5.382114 28 H 2.729985 3.812041 4.515387 4.522915 3.656739 29 C 1.524439 2.480187 2.710054 2.736676 3.441440 30 O 2.388746 3.416516 3.332352 3.908018 4.294876 31 H 3.217591 4.121599 3.960150 4.439401 5.087090 32 O 2.439648 3.005898 3.264123 2.801017 4.035729 33 H 1.094104 2.165261 2.495088 3.076539 2.516349 6 7 8 9 10 6 C 0.000000 7 C 1.400687 0.000000 8 C 2.432316 1.393814 0.000000 9 C 2.840657 2.435251 1.402145 0.000000 10 C 2.430542 2.773283 2.397680 1.400232 0.000000 11 C 1.401387 2.402546 2.778199 2.437570 1.394887 12 H 2.156094 3.390374 3.863057 3.412981 2.148421 13 H 3.409214 3.861054 3.387262 2.153149 1.087829 14 C 4.355025 3.820137 2.531426 1.514629 2.549412 15 C 5.173230 4.525030 3.256694 2.576430 3.568147 16 C 6.639203 5.943964 4.604361 3.908004 4.882756 17 H 7.334043 6.597081 5.307775 4.741864 5.705686 18 H 6.918661 6.086625 4.698732 4.166899 5.293300 19 H 7.031108 6.511367 5.198256 4.253887 4.996797 20 C 5.235485 4.895621 3.903362 3.097191 3.580824 21 H 6.091115 5.677478 4.720584 4.097113 4.628505 22 H 5.642308 5.508675 4.543005 3.468862 3.649938 23 H 4.400554 4.192383 3.446202 2.779039 3.047588 24 H 5.058418 4.179865 2.950785 2.777150 3.952559 25 H 4.835366 4.101540 2.756847 2.145887 3.318137 26 H 4.845992 4.576444 3.417500 2.148617 2.646284 27 H 3.411212 2.148520 1.088050 2.156277 3.387911 28 H 2.156689 1.087666 2.147648 3.413029 3.860870 29 C 2.526148 3.626314 4.796763 5.144827 4.411923 30 O 3.472215 4.237723 5.468150 6.031489 5.496818 31 H 4.215801 5.057799 6.208815 6.646575 6.007755 32 O 3.094277 4.360739 5.342077 5.382726 4.393196 33 H 2.139847 2.581065 3.973329 4.815123 4.569562 11 12 13 14 15 11 C 0.000000 12 H 1.085070 0.000000 13 H 2.147784 2.461914 0.000000 14 C 3.834722 4.696689 2.755366 0.000000 15 C 4.757632 5.601881 3.738576 1.552075 0.000000 16 C 6.165153 6.970503 4.863562 2.533250 1.535857 17 H 6.924664 7.723025 5.708325 3.497358 2.185552 18 H 6.559565 7.433623 5.368018 2.760630 2.190401 19 H 6.353850 7.041450 4.738007 2.817925 2.183036 20 C 4.645773 5.297218 3.564928 2.562352 1.533857 21 H 5.604686 6.239441 4.631642 3.515799 2.178520 22 H 4.800870 5.288833 3.301165 2.828375 2.182823 23 H 3.875001 4.501457 3.204523 2.825342 2.187150 24 H 4.942737 5.885143 4.379950 2.151611 1.100195 25 H 4.500645 5.416974 3.607936 1.098075 2.161649 26 H 4.034507 4.708759 2.407982 1.098553 2.169110 27 H 3.866185 4.951068 4.292539 2.726806 3.191438 28 H 3.392476 4.296138 4.948669 4.678524 5.254029 29 C 3.100309 2.933454 5.103741 6.613255 7.179267 30 O 4.276578 4.240095 6.254600 7.471585 7.853393 31 H 4.810320 4.617096 6.655502 8.044576 8.342566 32 O 3.126336 2.577235 4.848122 6.775519 7.348739 33 H 3.431162 3.807157 5.531469 6.297031 6.970519 16 17 18 19 20 16 C 0.000000 17 H 1.096351 0.000000 18 H 1.096725 1.772318 0.000000 19 H 1.097914 1.770572 1.771970 0.000000 20 C 2.530631 2.781517 3.493855 2.795597 0.000000 21 H 2.755426 2.554003 3.769366 3.108105 1.096330 22 H 2.815032 3.171762 3.822499 2.633601 1.098234 23 H 3.491750 3.778186 4.346609 3.815323 1.094678 24 H 2.148710 2.493028 2.509130 3.071865 2.143860 25 H 2.689420 3.695675 2.456473 3.073411 3.490839 26 H 2.772778 3.791591 3.099947 2.608670 2.808792 27 H 4.352264 4.975978 4.265370 5.112943 4.128916 28 H 6.624710 7.200757 6.680056 7.299853 5.696442 29 C 8.702739 9.254917 9.147320 9.058106 6.813435 30 O 9.388939 9.830692 9.833837 9.851569 7.460505 31 H 9.872743 10.266244 10.399695 10.289426 7.784888 32 O 8.839089 9.402620 9.378764 9.060842 6.801499 33 H 8.447630 9.043416 8.655612 8.971794 7.040505 21 22 23 24 25 21 H 0.000000 22 H 1.770919 0.000000 23 H 1.773138 1.771641 0.000000 24 H 2.498340 3.069264 2.485970 0.000000 25 H 4.320636 3.804575 3.827292 2.483278 0.000000 26 H 3.806238 2.630010 3.184219 3.056465 1.760561 27 H 4.797461 4.900455 3.862521 2.610943 2.630072 28 H 6.368985 6.414093 4.996693 4.720402 4.817298 29 C 7.498733 7.160879 5.782375 7.043623 7.247730 30 O 8.005161 7.936911 6.396241 7.561170 8.079881 31 H 8.270273 8.202952 6.696730 8.101144 8.735997 32 O 7.505551 6.977451 5.779210 7.378638 7.521740 33 H 7.749450 7.582697 6.127700 6.616759 6.639800 26 27 28 29 30 26 H 0.000000 27 H 3.765285 0.000000 28 H 5.526141 2.461471 0.000000 29 C 7.002471 5.691346 3.869382 0.000000 30 O 7.982449 6.209484 4.177763 1.356962 0.000000 31 H 8.491784 6.978228 5.077033 1.878107 0.977136 32 O 6.990120 6.327881 4.818406 1.211711 2.251089 33 H 6.910909 4.633897 2.314056 2.121416 2.360742 31 32 33 31 H 0.000000 32 O 2.275652 0.000000 33 H 3.324500 3.261662 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.795288 0.546194 0.330996 2 6 0 3.562458 1.506008 -0.610060 3 1 0 4.637722 1.478225 -0.399788 4 1 0 3.410711 1.223585 -1.655273 5 1 0 3.210564 2.531916 -0.470857 6 6 0 1.284114 0.583172 0.115559 7 6 0 0.440440 1.042759 1.134832 8 6 0 -0.940264 1.100025 0.952914 9 6 0 -1.530452 0.693689 -0.252317 10 6 0 -0.684146 0.225571 -1.264878 11 6 0 0.698376 0.169174 -1.088352 12 1 0 1.324447 -0.215500 -1.886749 13 1 0 -1.113346 -0.099147 -2.210245 14 6 0 -3.035264 0.733242 -0.419881 15 6 0 -3.796009 -0.357200 0.380832 16 6 0 -5.312487 -0.156857 0.242941 17 1 0 -5.864483 -0.878669 0.856353 18 1 0 -5.615427 0.849975 0.554905 19 1 0 -5.631965 -0.293637 -0.798519 20 6 0 -3.387438 -1.775617 -0.036155 21 1 0 -3.936647 -2.524893 0.545992 22 1 0 -3.608295 -1.952348 -1.097337 23 1 0 -2.316822 -1.946284 0.115416 24 1 0 -3.529853 -0.227918 1.440490 25 1 0 -3.411995 1.714512 -0.102151 26 1 0 -3.290251 0.629658 -1.483400 27 1 0 -1.570709 1.468228 1.759647 28 1 0 0.867333 1.364326 2.082130 29 6 0 3.361472 -0.854157 0.125164 30 8 0 3.947763 -1.332822 1.251437 31 1 0 4.314261 -2.206885 1.013764 32 8 0 3.350532 -1.476946 -0.914191 33 1 0 3.001872 0.826990 1.368079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3841445 0.2494183 0.2391938 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.6124492347 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.18D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002996 0.000492 -0.000225 Ang= 0.35 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) = -656.703359106 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -0.000004560 0.000810237 0.000021462 2 6 -0.000886662 -0.000979209 -0.000078127 3 1 -0.000061071 0.000061648 0.000061825 4 1 -0.000016453 0.000025519 -0.000136602 5 1 -0.000608731 -0.000165431 0.000307000 6 6 0.001044293 -0.000376621 -0.001538805 7 6 0.000225749 0.000335588 0.000407505 8 6 -0.000122286 0.000863517 -0.000022431 9 6 -0.000202724 -0.002071060 0.000562418 10 6 -0.000068524 0.000283820 0.000506225 11 6 0.000062526 0.000681663 0.000420478 12 1 0.000400413 -0.000085932 -0.000076924 13 1 0.000075602 -0.000050026 -0.000102605 14 6 0.000908967 -0.000400080 -0.001770428 15 6 -0.000512521 0.000650858 0.000764537 16 6 0.000404717 0.000033697 0.000232734 17 1 0.000060695 0.000056185 -0.000108014 18 1 -0.000038358 -0.000035222 0.000021453 19 1 -0.000058269 0.000023940 0.000043696 20 6 -0.000003157 0.000094765 -0.000019722 21 1 0.000165691 -0.000017222 -0.000123410 22 1 -0.000144223 -0.000024819 0.000015591 23 1 -0.000002355 0.000104958 -0.000187950 24 1 -0.000198453 -0.000207083 -0.000067653 25 1 -0.000213393 0.000271809 0.000321232 26 1 -0.000085990 0.000144403 0.000147229 27 1 0.000174984 -0.000006109 0.000222255 28 1 0.000313363 0.000022805 0.000241745 29 6 0.000586444 -0.000547330 0.000853579 30 8 -0.000101491 0.000287739 -0.000775566 31 1 -0.000678675 -0.000321238 0.000009862 32 8 -0.000090060 0.000146854 -0.000418522 33 1 -0.000325490 0.000387377 0.000265931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071060 RMS 0.000481637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002108486 RMS 0.000443507 Search for a local minimum. Step number 19 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -5.44D-04 DEPred=-4.10D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 3.5018D-01 6.2233D-01 Trust test= 1.33D+00 RLast= 2.07D-01 DXMaxT set to 3.50D-01 ITU= 1 0 -1 -1 1 1 1 1 0 -1 0 -1 0 0 1 0 0 0 0 Eigenvalues --- 0.00124 0.00183 0.00236 0.00237 0.00238 Eigenvalues --- 0.00331 0.00661 0.01217 0.01366 0.01653 Eigenvalues --- 0.01763 0.01765 0.01767 0.01776 0.01784 Eigenvalues --- 0.01841 0.02254 0.03369 0.03777 0.04146 Eigenvalues --- 0.04683 0.04740 0.04870 0.05203 0.05342 Eigenvalues --- 0.05364 0.05399 0.05445 0.05481 0.05527 Eigenvalues --- 0.05550 0.06077 0.09388 0.13183 0.14695 Eigenvalues --- 0.15771 0.15892 0.15947 0.15985 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16020 0.16038 Eigenvalues --- 0.16073 0.16103 0.16591 0.16796 0.17094 Eigenvalues --- 0.18243 0.19566 0.21973 0.22999 0.23664 Eigenvalues --- 0.23820 0.24739 0.25465 0.26112 0.26981 Eigenvalues --- 0.28255 0.28413 0.28494 0.28626 0.29736 Eigenvalues --- 0.32616 0.32649 0.34610 0.34632 0.34767 Eigenvalues --- 0.34784 0.34809 0.34810 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34819 0.34828 Eigenvalues --- 0.34849 0.34999 0.35080 0.36638 0.36764 Eigenvalues --- 0.38399 0.40374 0.41323 0.41772 0.42044 Eigenvalues --- 0.42392 0.45943 0.78655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.09344273D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.62996 -0.62996 Iteration 1 RMS(Cart)= 0.07131889 RMS(Int)= 0.00483386 Iteration 2 RMS(Cart)= 0.00818210 RMS(Int)= 0.00007862 Iteration 3 RMS(Cart)= 0.00010993 RMS(Int)= 0.00003984 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92473 -0.00115 -0.00160 -0.00562 -0.00722 2.91751 R2 2.88543 -0.00210 -0.00340 -0.00038 -0.00378 2.88165 R3 2.88077 0.00011 -0.00043 -0.00113 -0.00156 2.87921 R4 2.06756 -0.00020 -0.00044 -0.00097 -0.00142 2.06614 R5 2.07111 -0.00004 0.00029 0.00079 0.00107 2.07218 R6 2.06600 0.00011 0.00010 0.00005 0.00015 2.06615 R7 2.06637 0.00058 0.00140 0.00059 0.00199 2.06836 R8 2.64691 -0.00045 0.00028 -0.00014 0.00016 2.64707 R9 2.64824 -0.00072 -0.00055 -0.00139 -0.00193 2.64631 R10 2.63393 -0.00004 -0.00021 -0.00008 -0.00030 2.63363 R11 2.05539 0.00028 0.00076 -0.00008 0.00068 2.05607 R12 2.64967 -0.00023 -0.00087 -0.00084 -0.00173 2.64794 R13 2.05612 0.00001 0.00061 -0.00021 0.00040 2.05651 R14 2.64605 0.00046 0.00126 0.00063 0.00188 2.64793 R15 2.86223 -0.00018 -0.00182 -0.00006 -0.00188 2.86036 R16 2.63595 -0.00017 -0.00013 -0.00026 -0.00038 2.63557 R17 2.05570 0.00001 0.00021 -0.00019 0.00001 2.05571 R18 2.05048 0.00019 0.00024 0.00083 0.00108 2.05156 R19 2.93300 -0.00081 -0.00394 -0.00128 -0.00522 2.92777 R20 2.07506 0.00036 0.00116 0.00102 0.00218 2.07725 R21 2.07596 0.00007 0.00074 -0.00002 0.00072 2.07668 R22 2.90235 -0.00040 -0.00155 -0.00092 -0.00246 2.89989 R23 2.89857 0.00029 0.00054 0.00098 0.00152 2.90009 R24 2.07907 0.00006 0.00004 -0.00010 -0.00006 2.07901 R25 2.07180 0.00000 -0.00012 0.00002 -0.00010 2.07170 R26 2.07251 0.00004 0.00018 -0.00009 0.00009 2.07260 R27 2.07476 0.00002 0.00033 0.00010 0.00043 2.07518 R28 2.07176 0.00005 0.00016 0.00009 0.00024 2.07201 R29 2.07536 0.00001 0.00008 -0.00005 0.00004 2.07540 R30 2.06864 -0.00002 0.00081 -0.00037 0.00044 2.06908 R31 2.56429 -0.00053 -0.00325 -0.00024 -0.00349 2.56079 R32 2.28980 0.00041 -0.00044 -0.00039 -0.00083 2.28897 R33 1.84652 -0.00042 -0.00116 -0.00042 -0.00158 1.84494 A1 1.97118 -0.00126 -0.00256 -0.00525 -0.00777 1.96340 A2 1.87914 0.00211 0.00883 0.00838 0.01714 1.89628 A3 1.90032 -0.00031 -0.00309 0.00617 0.00298 1.90330 A4 1.95064 -0.00090 0.00049 -0.01460 -0.01407 1.93657 A5 1.89062 0.00046 -0.00136 0.00008 -0.00130 1.88932 A6 1.86880 -0.00004 -0.00242 0.00629 0.00377 1.87257 A7 1.93257 0.00027 0.00114 0.00149 0.00263 1.93520 A8 1.93082 -0.00009 -0.00044 0.00043 -0.00001 1.93081 A9 1.92294 -0.00052 -0.00126 -0.00193 -0.00318 1.91976 A10 1.88920 -0.00001 0.00017 -0.00145 -0.00128 1.88792 A11 1.89135 0.00017 0.00096 0.00023 0.00119 1.89254 A12 1.89589 0.00019 -0.00054 0.00123 0.00069 1.89658 A13 2.09601 -0.00092 -0.00476 -0.00005 -0.00502 2.09099 A14 2.12671 0.00015 0.00388 -0.00169 0.00197 2.12868 A15 2.06046 0.00077 0.00094 0.00170 0.00252 2.06298 A16 2.11200 -0.00014 0.00054 -0.00049 0.00009 2.11209 A17 2.08792 -0.00020 -0.00107 -0.00108 -0.00219 2.08574 A18 2.08325 0.00034 0.00053 0.00157 0.00206 2.08532 A19 2.11442 -0.00019 -0.00082 -0.00024 -0.00103 2.11339 A20 2.08416 -0.00017 -0.00078 -0.00103 -0.00182 2.08234 A21 2.08461 0.00036 0.00160 0.00127 0.00285 2.08746 A22 2.05337 -0.00008 -0.00007 -0.00019 -0.00032 2.05305 A23 2.10101 0.00134 0.00363 0.00343 0.00697 2.10798 A24 2.12847 -0.00126 -0.00323 -0.00302 -0.00634 2.12213 A25 2.11888 0.00026 0.00119 0.00098 0.00220 2.12107 A26 2.08261 -0.00007 0.00010 -0.00059 -0.00051 2.08211 A27 2.08169 -0.00019 -0.00129 -0.00038 -0.00169 2.08000 A28 2.10719 -0.00062 -0.00180 -0.00169 -0.00344 2.10375 A29 2.08942 0.00000 -0.00015 -0.00139 -0.00158 2.08784 A30 2.08643 0.00062 0.00190 0.00301 0.00486 2.09129 A31 1.99495 0.00112 0.00213 0.00359 0.00571 2.00066 A32 1.90941 -0.00059 -0.00144 -0.00288 -0.00434 1.90508 A33 1.91266 -0.00022 0.00048 -0.00040 0.00006 1.91272 A34 1.88641 -0.00001 0.00065 0.00181 0.00247 1.88888 A35 1.89593 -0.00036 0.00094 -0.00181 -0.00087 1.89505 A36 1.85954 0.00000 -0.00311 -0.00055 -0.00366 1.85588 A37 1.92410 0.00006 -0.00064 0.00164 0.00099 1.92509 A38 1.95939 -0.00024 -0.00469 -0.00331 -0.00798 1.95140 A39 1.87105 0.00017 0.00352 0.00164 0.00516 1.87621 A40 1.93824 0.00003 0.00276 -0.00089 0.00186 1.94009 A41 1.88600 -0.00016 -0.00134 0.00030 -0.00105 1.88495 A42 1.88185 0.00015 0.00055 0.00082 0.00139 1.88324 A43 1.94016 -0.00009 -0.00137 -0.00024 -0.00161 1.93854 A44 1.94653 0.00005 0.00087 -0.00070 0.00017 1.94670 A45 1.93502 0.00006 0.00109 0.00082 0.00191 1.93693 A46 1.88198 0.00004 0.00045 0.00062 0.00108 1.88306 A47 1.87780 -0.00001 -0.00043 -0.00044 -0.00087 1.87694 A48 1.87949 -0.00005 -0.00065 -0.00007 -0.00072 1.87878 A49 1.93287 0.00025 0.00265 0.00236 0.00501 1.93788 A50 1.93684 -0.00024 -0.00094 -0.00211 -0.00305 1.93380 A51 1.94662 0.00026 -0.00027 0.00034 0.00006 1.94669 A52 1.87796 -0.00005 -0.00045 0.00014 -0.00030 1.87766 A53 1.88585 -0.00020 -0.00064 -0.00083 -0.00147 1.88438 A54 1.88114 -0.00004 -0.00043 0.00005 -0.00038 1.88076 A55 1.95243 0.00067 -0.00176 0.00431 0.00249 1.95492 A56 2.19518 -0.00028 0.00200 -0.00538 -0.00343 2.19176 A57 2.13475 -0.00036 0.00009 0.00140 0.00144 2.13619 A58 1.85012 -0.00012 -0.00222 0.00171 -0.00051 1.84962 D1 3.10486 -0.00007 -0.00752 -0.01578 -0.02329 3.08157 D2 -1.08382 0.00004 -0.00686 -0.01634 -0.02318 -1.10699 D3 1.01280 -0.00012 -0.00863 -0.01578 -0.02439 0.98841 D4 -1.01634 -0.00054 -0.00224 -0.03183 -0.03410 -1.05045 D5 1.07817 -0.00043 -0.00157 -0.03239 -0.03399 1.04417 D6 -3.10841 -0.00059 -0.00335 -0.03183 -0.03520 3.13957 D7 1.00404 0.00038 -0.00196 -0.01676 -0.01871 0.98533 D8 3.09855 0.00049 -0.00130 -0.01731 -0.01860 3.07995 D9 -1.08803 0.00033 -0.00307 -0.01675 -0.01981 -1.10783 D10 -2.01459 0.00105 0.01013 0.02444 0.03457 -1.98002 D11 1.12447 0.00062 -0.00111 0.00232 0.00126 1.12573 D12 2.14649 -0.00012 0.00010 0.02814 0.02820 2.17469 D13 -0.99764 -0.00055 -0.01115 0.00603 -0.00511 -1.00275 D14 0.09177 0.00017 0.00364 0.02892 0.03252 0.12429 D15 -3.05235 -0.00026 -0.00761 0.00680 -0.00079 -3.05315 D16 2.03541 0.00117 0.04314 0.18689 0.23008 2.26549 D17 -1.06324 0.00031 0.03546 0.17808 0.21359 -0.84965 D18 -2.07338 0.00047 0.04639 0.17650 0.22287 -1.85050 D19 1.11116 -0.00040 0.03871 0.16769 0.20639 1.31755 D20 -0.00562 0.00049 0.04350 0.17224 0.21570 0.21009 D21 -3.10427 -0.00038 0.03582 0.16342 0.19922 -2.90505 D22 3.12778 -0.00028 -0.01508 -0.01463 -0.02964 3.09814 D23 -0.00929 -0.00017 -0.00965 -0.01448 -0.02407 -0.03335 D24 -0.01138 0.00013 -0.00422 0.00666 0.00243 -0.00894 D25 3.13474 0.00025 0.00120 0.00682 0.00800 -3.14044 D26 -3.13017 0.00027 0.01482 0.01415 0.02908 -3.10108 D27 0.02967 0.00036 0.01892 0.01868 0.03769 0.06736 D28 0.00894 -0.00015 0.00385 -0.00754 -0.00373 0.00521 D29 -3.11441 -0.00007 0.00794 -0.00300 0.00488 -3.10953 D30 0.00570 0.00002 -0.00001 -0.00063 -0.00061 0.00509 D31 -3.13387 0.00009 0.00260 -0.00303 -0.00040 -3.13427 D32 -3.14041 -0.00010 -0.00542 -0.00079 -0.00619 3.13659 D33 0.00320 -0.00003 -0.00281 -0.00319 -0.00598 -0.00278 D34 0.00263 -0.00016 0.00457 -0.00457 -0.00003 0.00260 D35 3.11695 0.00016 0.01474 0.00447 0.01929 3.13624 D36 -3.14099 -0.00023 0.00196 -0.00217 -0.00024 -3.14123 D37 -0.02666 0.00009 0.01213 0.00687 0.01908 -0.00758 D38 -0.00506 0.00014 -0.00494 0.00368 -0.00128 -0.00635 D39 3.13884 0.00009 -0.00586 0.00115 -0.00474 3.13410 D40 -3.11893 -0.00023 -0.01546 -0.00562 -0.02099 -3.13992 D41 0.02497 -0.00028 -0.01638 -0.00815 -0.02445 0.00052 D42 -1.25838 -0.00037 -0.00733 -0.05731 -0.06463 -1.32302 D43 0.85940 -0.00005 -0.00609 -0.05464 -0.06074 0.79866 D44 2.89222 -0.00052 -0.01040 -0.05718 -0.06758 2.82464 D45 1.85474 -0.00001 0.00338 -0.04782 -0.04443 1.81031 D46 -2.31066 0.00031 0.00461 -0.04515 -0.04054 -2.35120 D47 -0.27785 -0.00016 0.00031 -0.04769 -0.04738 -0.32522 D48 -0.00078 0.00002 0.00076 0.00243 0.00323 0.00245 D49 3.12260 -0.00007 -0.00334 -0.00215 -0.00546 3.11714 D50 3.13851 0.00007 0.00169 0.00495 0.00668 -3.13799 D51 -0.02129 -0.00002 -0.00241 0.00038 -0.00201 -0.02331 D52 3.05546 -0.00020 -0.00958 -0.00232 -0.01191 3.04355 D53 -1.05686 -0.00029 -0.00989 -0.00466 -0.01453 -1.07139 D54 1.00659 -0.00014 -0.00966 -0.00451 -0.01417 0.99242 D55 0.92504 -0.00019 -0.00963 -0.00236 -0.01199 0.91305 D56 3.09591 -0.00028 -0.00993 -0.00470 -0.01462 3.08129 D57 -1.12383 -0.00013 -0.00970 -0.00454 -0.01426 -1.13809 D58 -1.08602 0.00001 -0.00681 -0.00173 -0.00853 -1.09455 D59 1.08485 -0.00008 -0.00711 -0.00406 -0.01116 1.07369 D60 -3.13488 0.00008 -0.00688 -0.00391 -0.01080 3.13750 D61 -3.07590 -0.00020 -0.00858 -0.02373 -0.03231 -3.10821 D62 -0.97495 -0.00017 -0.00835 -0.02358 -0.03193 -1.00688 D63 1.11935 -0.00016 -0.00785 -0.02357 -0.03142 1.08792 D64 1.02430 0.00005 -0.00405 -0.02002 -0.02406 1.00024 D65 3.12525 0.00008 -0.00382 -0.01986 -0.02368 3.10157 D66 -1.06364 0.00009 -0.00333 -0.01985 -0.02318 -1.08681 D67 -1.03631 -0.00005 -0.00548 -0.02069 -0.02617 -1.06248 D68 1.06464 -0.00003 -0.00525 -0.02053 -0.02579 1.03885 D69 -3.12425 -0.00001 -0.00476 -0.02052 -0.02528 3.13365 D70 3.13867 0.00006 -0.01060 -0.02065 -0.03125 3.10742 D71 -1.05996 0.00001 -0.01004 -0.02030 -0.03034 -1.09031 D72 1.03772 -0.00003 -0.01141 -0.02144 -0.03285 1.00487 D73 -0.98150 -0.00001 -0.01282 -0.02162 -0.03445 -1.01595 D74 1.10305 -0.00007 -0.01226 -0.02127 -0.03354 1.06951 D75 -3.08245 -0.00010 -0.01363 -0.02241 -0.03604 -3.11849 D76 1.08162 -0.00010 -0.01255 -0.02127 -0.03381 1.04780 D77 -3.11701 -0.00015 -0.01199 -0.02091 -0.03291 3.13327 D78 -1.01933 -0.00019 -0.01335 -0.02205 -0.03541 -1.05474 D79 -3.09610 -0.00096 0.02505 -0.06762 -0.04259 -3.13868 D80 0.00428 -0.00013 0.03249 -0.05935 -0.02685 -0.02257 Item Value Threshold Converged? Maximum Force 0.002108 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.305534 0.001800 NO RMS Displacement 0.074850 0.001200 NO Predicted change in Energy=-4.060599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128566 0.327472 0.440200 2 6 0 0.109911 1.693866 1.118187 3 1 0 1.144456 1.779587 1.471449 4 1 0 -0.079427 2.510443 0.416197 5 1 0 -0.559501 1.807600 1.976643 6 6 0 -1.578572 0.135244 0.009093 7 6 0 -2.366217 -0.841848 0.631236 8 6 0 -3.708435 -1.004541 0.293211 9 6 0 -4.311190 -0.200605 -0.683429 10 6 0 -3.515768 0.768779 -1.308750 11 6 0 -2.173247 0.939001 -0.971401 12 1 0 -1.576523 1.683296 -1.489628 13 1 0 -3.954307 1.403111 -2.076012 14 6 0 -5.767772 -0.387958 -1.049981 15 6 0 -6.056236 -1.624338 -1.937966 16 6 0 -7.568343 -1.798686 -2.132879 17 1 0 -7.788331 -2.690145 -2.731859 18 1 0 -8.088918 -1.900842 -1.172946 19 1 0 -7.999668 -0.934329 -2.655142 20 6 0 -5.329969 -1.539136 -3.287209 21 1 0 -5.514906 -2.435527 -3.890951 22 1 0 -5.679597 -0.672559 -3.864241 23 1 0 -4.247727 -1.438025 -3.155458 24 1 0 -5.677795 -2.509573 -1.405517 25 1 0 -6.362336 -0.479228 -0.129943 26 1 0 -6.135644 0.508678 -1.568025 27 1 0 -4.296441 -1.767884 0.799043 28 1 0 -1.926021 -1.477422 1.396788 29 6 0 0.814842 0.202738 -0.749682 30 8 0 1.497576 -0.967739 -0.735933 31 1 0 2.070647 -0.953836 -1.526223 32 8 0 0.981505 1.041178 -1.607833 33 1 0 0.128111 -0.469467 1.143355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543881 0.000000 3 H 2.189223 1.096551 0.000000 4 H 2.183656 1.093361 1.773583 0.000000 5 H 2.176498 1.094529 1.777491 1.777484 0.000000 6 C 1.524901 2.551542 3.501033 2.838088 2.776065 7 C 2.531973 3.577454 4.461245 4.063682 3.477631 8 C 3.822477 4.747816 5.717531 5.053705 4.545092 9 C 4.362998 5.136241 6.191020 5.144587 5.018370 10 C 3.837539 4.459972 5.519866 4.221051 4.540095 11 C 2.558770 3.185751 4.204908 2.962928 3.471254 12 H 2.767503 3.105619 4.022558 2.560789 3.614529 13 H 4.703681 5.177385 6.222829 4.738353 5.302107 14 C 5.876489 6.601674 7.670381 6.550395 6.411475 15 C 6.678511 7.640152 8.663763 7.639421 7.570764 16 C 8.154236 9.040074 10.085042 9.008343 8.889169 17 H 8.822696 9.819604 10.837019 9.817514 9.729115 18 H 8.422281 9.240780 10.285600 9.280989 8.964629 19 H 8.551463 9.322590 10.392742 9.166777 9.183011 20 C 6.665763 7.710520 8.693499 7.594900 7.852780 21 H 7.443500 8.589640 9.532556 8.518132 8.774327 22 H 7.095225 7.996434 9.002794 7.734052 8.153680 23 H 5.745713 6.860159 7.799803 6.761793 7.104614 24 H 6.499957 7.585218 8.556690 7.736985 7.501595 25 H 6.311554 6.940472 8.001164 6.979352 6.583326 26 H 6.336465 6.901258 7.990836 6.679968 6.733888 27 H 4.678725 5.612620 6.529934 6.019457 5.304295 28 H 2.720947 3.778850 4.476775 4.502726 3.604855 29 C 1.523613 2.491852 2.743815 2.735780 3.449239 30 O 2.388555 3.528103 3.541896 3.988996 4.392282 31 H 3.216381 4.224656 4.161186 4.516309 5.178154 32 O 2.436405 2.935449 3.170769 2.716802 3.976250 33 H 1.093354 2.163556 2.489749 3.074361 2.520360 6 7 8 9 10 6 C 0.000000 7 C 1.400770 0.000000 8 C 2.432314 1.393657 0.000000 9 C 2.838940 2.433610 1.401232 0.000000 10 C 2.427097 2.771125 2.397512 1.401224 0.000000 11 C 1.400368 2.403561 2.780900 2.439761 1.394683 12 H 2.154677 3.390875 3.866268 3.417228 2.151680 13 H 3.405770 3.858894 3.386807 2.153732 1.087835 14 C 4.352559 3.821398 2.534799 1.513635 2.544902 15 C 5.190052 4.563917 3.297646 2.577996 3.546393 16 C 6.648720 5.968081 4.627685 3.906893 4.867693 17 H 7.352329 6.642735 5.351435 4.741770 5.678397 18 H 6.922966 6.093099 4.705486 4.171530 5.297077 19 H 7.033676 6.522623 5.206956 4.246278 4.981838 20 C 5.267080 4.962283 3.966683 3.099879 3.540071 21 H 6.108513 5.736221 4.776847 4.090477 4.575139 22 H 5.698567 5.587170 4.613036 3.494688 3.645566 23 H 4.428763 4.270194 3.517394 2.765170 2.969188 24 H 5.079351 4.230393 3.004859 2.778553 3.928272 25 H 4.825070 4.084098 2.738285 2.142703 3.324163 26 H 4.836699 4.568288 3.412532 2.148075 2.645493 27 H 3.410678 2.147432 1.088260 2.157383 3.389233 28 H 2.155716 1.088024 2.149069 3.412711 3.859099 29 C 2.511718 3.621772 4.796372 5.142303 4.403082 30 O 3.351764 4.100475 5.306887 5.859438 5.336406 31 H 4.106104 4.934869 6.058936 6.481166 5.850019 32 O 3.160563 4.445949 5.458432 5.514451 4.515430 33 H 2.136585 2.573442 3.965871 4.807995 4.563323 11 12 13 14 15 11 C 0.000000 12 H 1.085640 0.000000 13 H 2.146565 2.464997 0.000000 14 C 3.832441 4.695737 2.747602 0.000000 15 C 4.752111 5.586527 3.688171 1.549311 0.000000 16 C 6.160440 6.959876 4.828663 2.530786 1.534553 17 H 6.913688 7.697836 5.646646 3.494487 2.183200 18 H 6.565097 7.440270 5.369044 2.773384 2.189408 19 H 6.347561 7.033290 4.707861 2.802931 2.183433 20 C 4.633468 5.263433 3.466448 2.553835 1.534660 21 H 5.574755 6.184005 4.523782 3.511066 2.182937 22 H 4.822877 5.293775 3.237714 2.829988 2.181347 23 H 3.837163 4.433166 3.053416 2.801108 2.188082 24 H 4.935887 5.865804 4.327710 2.153080 1.100164 25 H 4.501988 5.424874 3.623395 1.099231 2.161926 26 H 4.030103 4.708658 2.411699 1.098934 2.166315 27 H 3.869063 4.954454 4.293973 2.736403 3.257101 28 H 3.392424 4.294611 4.946894 4.683232 5.310447 29 C 3.085436 2.908297 5.093606 6.615882 7.208463 30 O 4.143192 4.128695 6.094241 7.295207 7.676984 31 H 4.679882 4.500850 6.492884 7.873235 8.164885 32 O 3.219929 2.640036 4.971160 6.921442 7.532846 33 H 3.428151 3.804308 5.526030 6.291168 7.005314 16 17 18 19 20 16 C 0.000000 17 H 1.096299 0.000000 18 H 1.096771 1.773009 0.000000 19 H 1.098140 1.770152 1.771728 0.000000 20 C 2.531829 2.770700 3.494673 2.809375 0.000000 21 H 2.777226 2.564524 3.781399 3.155132 1.096459 22 H 2.798774 3.130447 3.815308 2.629291 1.098253 23 H 3.493170 3.779301 4.347333 3.818519 1.094911 24 H 2.146762 2.499230 2.497630 3.071490 2.145576 25 H 2.684619 3.700214 2.467778 3.043781 3.486764 26 H 2.774097 3.783960 3.126844 2.595896 2.792535 27 H 4.393457 5.050855 4.276600 5.132261 4.221134 28 H 6.663149 7.272077 6.690599 7.321357 5.790553 29 C 8.729073 9.290445 9.158665 9.089515 6.872545 30 O 9.210473 9.652900 9.641708 9.689279 7.311011 31 H 9.694944 10.083044 10.209721 10.133414 7.629730 32 O 9.024433 9.596678 9.545532 9.255320 7.022324 33 H 8.469707 9.089485 8.656422 8.983622 7.110888 21 22 23 24 25 21 H 0.000000 22 H 1.770845 0.000000 23 H 1.772485 1.771599 0.000000 24 H 2.491866 3.069193 2.501120 0.000000 25 H 4.323242 3.801118 3.813739 2.493590 0.000000 26 H 3.801268 2.622195 3.142265 3.057103 1.759383 27 H 4.891467 4.985888 3.968533 2.705241 2.606065 28 H 6.462062 6.512723 5.110265 4.795212 4.796685 29 C 7.542792 7.255643 5.840330 7.066901 7.236093 30 O 7.828374 7.834874 6.251701 7.369637 7.898360 31 H 8.082572 8.100107 6.542988 7.904002 8.560961 32 O 7.713849 7.238684 5.990530 7.549506 7.643808 33 H 7.813659 7.671163 6.210141 6.660880 6.614173 26 27 28 29 30 26 H 0.000000 27 H 3.764096 0.000000 28 H 5.518663 2.461820 0.000000 29 C 7.005179 5.692724 3.865566 0.000000 30 O 7.819094 6.047066 4.065623 1.355113 0.000000 31 H 8.335701 6.827104 4.979106 1.875560 0.976300 32 O 7.137153 6.445199 4.881066 1.211273 2.249953 33 H 6.895142 4.623970 2.302099 2.122981 2.378114 31 32 33 31 H 0.000000 32 O 2.274417 0.000000 33 H 3.336870 3.252594 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.810777 0.563475 0.315472 2 6 0 3.531537 1.517730 -0.660987 3 1 0 4.608688 1.544728 -0.457416 4 1 0 3.387976 1.191618 -1.694660 5 1 0 3.133776 2.531921 -0.555178 6 6 0 1.298505 0.561405 0.119640 7 6 0 0.465425 1.066591 1.126080 8 6 0 -0.916218 1.124351 0.952854 9 6 0 -1.516542 0.673679 -0.230344 10 6 0 -0.678800 0.160892 -1.229677 11 6 0 0.704818 0.104723 -1.063580 12 1 0 1.325846 -0.319053 -1.846747 13 1 0 -1.116858 -0.203069 -2.156512 14 6 0 -3.018497 0.733318 -0.408294 15 6 0 -3.804042 -0.355335 0.365087 16 6 0 -5.314310 -0.119929 0.228959 17 1 0 -5.882201 -0.863971 0.799723 18 1 0 -5.601210 0.874310 0.592393 19 1 0 -5.630970 -0.195142 -0.819841 20 6 0 -3.420248 -1.768911 -0.092827 21 1 0 -3.957536 -2.529510 0.485992 22 1 0 -3.672555 -1.917913 -1.151269 23 1 0 -2.346978 -1.951594 0.023582 24 1 0 -3.539806 -0.261060 1.428879 25 1 0 -3.381717 1.717618 -0.080370 26 1 0 -3.266583 0.652259 -1.475786 27 1 0 -1.536672 1.528472 1.750370 28 1 0 0.904329 1.428123 2.053687 29 6 0 3.384813 -0.837020 0.140854 30 8 0 3.741992 -1.390733 1.324981 31 1 0 4.096739 -2.275009 1.111975 32 8 0 3.544219 -1.406576 -0.916207 33 1 0 3.022733 0.875943 1.341562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3784075 0.2497136 0.2395967 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.0380385774 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.18D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003037 0.002769 0.001015 Ang= 0.49 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) = -656.703926935 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0096 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 0.001502472 0.002004881 -0.000551220 2 6 -0.000849216 -0.000288121 0.000556501 3 1 -0.000425485 -0.000007745 -0.000203702 4 1 0.000113846 -0.000148037 0.000047393 5 1 -0.000003117 -0.000039701 -0.000108047 6 6 -0.000841859 -0.000904452 0.001323175 7 6 0.000258343 0.000191210 0.000065842 8 6 0.000013433 -0.000125639 -0.000011201 9 6 0.000085815 0.000414579 0.000427825 10 6 0.000101145 0.000236652 -0.000207344 11 6 0.000547298 -0.000907497 -0.000750530 12 1 0.000055244 0.000577559 0.000154058 13 1 -0.000147790 0.000126434 0.000181424 14 6 -0.000372394 -0.000191146 0.000267135 15 6 0.000463896 0.000238180 -0.000429088 16 6 -0.000186636 -0.000048050 -0.000179924 17 1 -0.000136680 -0.000066392 0.000042289 18 1 0.000032805 -0.000056132 -0.000013754 19 1 0.000169037 -0.000067148 0.000035209 20 6 -0.000176244 -0.000231751 -0.000236736 21 1 -0.000130387 0.000029405 0.000089406 22 1 -0.000016991 0.000012121 -0.000064161 23 1 -0.000159816 -0.000096315 -0.000146765 24 1 0.000145333 0.000007320 0.000157426 25 1 0.000094527 0.000106805 -0.000277425 26 1 0.000188880 -0.000053554 0.000051307 27 1 -0.000136994 0.000236264 0.000088413 28 1 -0.000001556 0.000067048 -0.000080706 29 6 0.001012916 -0.000534814 0.002732801 30 8 -0.000521088 -0.000675466 -0.000756677 31 1 0.000035307 -0.000208173 -0.000373940 32 8 -0.000534672 0.000870474 -0.001917910 33 1 -0.000179371 -0.000468799 0.000088927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732801 RMS 0.000555468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001887181 RMS 0.000403440 Search for a local minimum. Step number 20 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 DE= -5.68D-04 DEPred=-4.06D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-01 DXNew= 5.8893D-01 1.7298D+00 Trust test= 1.40D+00 RLast= 5.77D-01 DXMaxT set to 5.89D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 -1 0 -1 0 0 1 0 0 0 0 Eigenvalues --- 0.00073 0.00156 0.00237 0.00237 0.00251 Eigenvalues --- 0.00332 0.00663 0.01235 0.01404 0.01746 Eigenvalues --- 0.01763 0.01766 0.01768 0.01777 0.01823 Eigenvalues --- 0.01956 0.02288 0.03364 0.03698 0.03885 Eigenvalues --- 0.04707 0.04750 0.04877 0.05079 0.05267 Eigenvalues --- 0.05364 0.05390 0.05446 0.05469 0.05492 Eigenvalues --- 0.05556 0.06138 0.09468 0.13233 0.15121 Eigenvalues --- 0.15760 0.15845 0.15980 0.15987 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16027 0.16037 Eigenvalues --- 0.16084 0.16127 0.16607 0.16863 0.17138 Eigenvalues --- 0.17758 0.19320 0.22067 0.22997 0.23720 Eigenvalues --- 0.24192 0.24910 0.25465 0.26519 0.27987 Eigenvalues --- 0.28259 0.28431 0.28553 0.28960 0.30501 Eigenvalues --- 0.32515 0.32662 0.34622 0.34704 0.34780 Eigenvalues --- 0.34785 0.34809 0.34810 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34823 0.34828 Eigenvalues --- 0.34891 0.35057 0.35305 0.36575 0.37155 Eigenvalues --- 0.38620 0.40258 0.41391 0.41762 0.42068 Eigenvalues --- 0.42327 0.46036 0.79545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-8.81747231D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38131 0.00925 -0.39056 Iteration 1 RMS(Cart)= 0.08304957 RMS(Int)= 0.02319639 Iteration 2 RMS(Cart)= 0.04007097 RMS(Int)= 0.00189723 Iteration 3 RMS(Cart)= 0.00260966 RMS(Int)= 0.00009641 Iteration 4 RMS(Cart)= 0.00000687 RMS(Int)= 0.00009633 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91751 -0.00047 -0.00375 -0.00804 -0.01179 2.90573 R2 2.88165 0.00007 -0.00355 0.00390 0.00035 2.88200 R3 2.87921 0.00028 -0.00086 0.00249 0.00163 2.88084 R4 2.06614 0.00036 -0.00082 0.00108 0.00027 2.06641 R5 2.07218 -0.00047 0.00059 -0.00073 -0.00015 2.07204 R6 2.06615 -0.00016 0.00012 -0.00075 -0.00063 2.06552 R7 2.06836 -0.00009 0.00162 0.00019 0.00181 2.07017 R8 2.64707 -0.00039 0.00023 -0.00122 -0.00098 2.64609 R9 2.64631 0.00014 -0.00108 0.00006 -0.00101 2.64530 R10 2.63363 0.00025 -0.00024 0.00052 0.00027 2.63390 R11 2.05607 -0.00010 0.00073 -0.00018 0.00054 2.05661 R12 2.64794 0.00026 -0.00120 -0.00020 -0.00140 2.64654 R13 2.05651 -0.00005 0.00053 -0.00026 0.00026 2.05678 R14 2.64793 -0.00003 0.00149 0.00084 0.00232 2.65025 R15 2.86036 0.00030 -0.00184 0.00029 -0.00155 2.85880 R16 2.63557 -0.00010 -0.00023 -0.00029 -0.00051 2.63506 R17 2.05571 0.00001 0.00013 0.00012 0.00026 2.05597 R18 2.05156 0.00035 0.00056 0.00110 0.00166 2.05322 R19 2.92777 0.00066 -0.00444 0.00038 -0.00406 2.92371 R20 2.07725 -0.00029 0.00155 -0.00063 0.00092 2.07817 R21 2.07668 -0.00013 0.00073 0.00029 0.00103 2.07771 R22 2.89989 0.00016 -0.00190 0.00024 -0.00166 2.89823 R23 2.90009 0.00007 0.00091 0.00027 0.00119 2.90127 R24 2.07901 0.00012 0.00001 0.00015 0.00016 2.07917 R25 2.07170 0.00006 -0.00011 0.00011 0.00000 2.07171 R26 2.07260 -0.00002 0.00014 -0.00009 0.00005 2.07265 R27 2.07518 -0.00014 0.00037 -0.00020 0.00017 2.07536 R28 2.07201 -0.00005 0.00019 -0.00002 0.00017 2.07218 R29 2.07540 0.00005 0.00006 0.00027 0.00034 2.07574 R30 2.06908 -0.00018 0.00067 -0.00022 0.00045 2.06954 R31 2.56079 0.00051 -0.00335 -0.00191 -0.00526 2.55553 R32 2.28897 0.00189 -0.00059 0.00262 0.00203 2.29100 R33 1.84494 0.00032 -0.00132 0.00004 -0.00129 1.84366 A1 1.96340 -0.00045 -0.00455 -0.00020 -0.00452 1.95888 A2 1.89628 0.00175 0.01201 0.02272 0.03466 1.93094 A3 1.90330 -0.00018 -0.00078 0.00830 0.00735 1.91065 A4 1.93657 -0.00137 -0.00506 -0.01736 -0.02245 1.91412 A5 1.88932 0.00029 -0.00134 -0.00872 -0.01023 1.87909 A6 1.87257 -0.00003 -0.00006 -0.00481 -0.00541 1.86716 A7 1.93520 0.00003 0.00171 -0.00017 0.00153 1.93673 A8 1.93081 -0.00006 -0.00028 -0.00180 -0.00208 1.92873 A9 1.91976 -0.00005 -0.00199 0.00444 0.00244 1.92220 A10 1.88792 -0.00003 -0.00038 -0.00342 -0.00381 1.88411 A11 1.89254 0.00006 0.00105 -0.00045 0.00060 1.89313 A12 1.89658 0.00006 -0.00007 0.00133 0.00126 1.89784 A13 2.09099 0.00129 -0.00487 0.00247 -0.00260 2.08839 A14 2.12868 -0.00156 0.00316 -0.00316 -0.00023 2.12845 A15 2.06298 0.00027 0.00154 0.00078 0.00222 2.06520 A16 2.11209 -0.00034 0.00037 -0.00098 -0.00057 2.11152 A17 2.08574 0.00013 -0.00150 0.00116 -0.00037 2.08536 A18 2.08532 0.00021 0.00111 -0.00016 0.00091 2.08623 A19 2.11339 0.00012 -0.00090 0.00120 0.00033 2.11372 A20 2.08234 0.00007 -0.00118 -0.00134 -0.00253 2.07980 A21 2.08746 -0.00019 0.00208 0.00014 0.00219 2.08965 A22 2.05305 0.00007 -0.00017 -0.00097 -0.00124 2.05181 A23 2.10798 -0.00014 0.00491 0.00424 0.00899 2.11697 A24 2.12213 0.00006 -0.00442 -0.00322 -0.00780 2.11433 A25 2.12107 -0.00024 0.00158 0.00014 0.00175 2.12283 A26 2.08211 0.00003 -0.00013 0.00022 0.00007 2.08218 A27 2.08000 0.00022 -0.00144 -0.00036 -0.00182 2.07818 A28 2.10375 0.00012 -0.00243 -0.00008 -0.00247 2.10128 A29 2.08784 -0.00003 -0.00070 -0.00029 -0.00104 2.08680 A30 2.09129 -0.00009 0.00303 0.00071 0.00368 2.09497 A31 2.00066 0.00062 0.00349 0.00504 0.00852 2.00917 A32 1.90508 -0.00027 -0.00255 -0.00404 -0.00660 1.89848 A33 1.91272 -0.00017 0.00032 0.00131 0.00158 1.91430 A34 1.88888 -0.00019 0.00135 -0.00159 -0.00023 1.88865 A35 1.89505 -0.00008 0.00025 0.00067 0.00088 1.89594 A36 1.85588 0.00007 -0.00332 -0.00191 -0.00524 1.85065 A37 1.92509 -0.00022 -0.00002 -0.00078 -0.00080 1.92429 A38 1.95140 0.00094 -0.00595 0.00469 -0.00126 1.95014 A39 1.87621 -0.00031 0.00415 -0.00125 0.00290 1.87910 A40 1.94009 -0.00064 0.00242 -0.00457 -0.00216 1.93793 A41 1.88495 0.00023 -0.00123 -0.00073 -0.00197 1.88297 A42 1.88324 -0.00001 0.00087 0.00266 0.00354 1.88677 A43 1.93854 0.00021 -0.00147 0.00046 -0.00100 1.93754 A44 1.94670 -0.00003 0.00061 0.00029 0.00089 1.94759 A45 1.93693 -0.00019 0.00140 -0.00038 0.00102 1.93796 A46 1.88306 -0.00010 0.00069 -0.00037 0.00032 1.88338 A47 1.87694 0.00001 -0.00060 -0.00022 -0.00082 1.87612 A48 1.87878 0.00010 -0.00067 0.00020 -0.00048 1.87830 A49 1.93788 -0.00025 0.00355 -0.00095 0.00260 1.94048 A50 1.93380 0.00006 -0.00175 -0.00157 -0.00331 1.93048 A51 1.94669 0.00023 -0.00014 0.00475 0.00459 1.95128 A52 1.87766 0.00002 -0.00039 -0.00104 -0.00143 1.87624 A53 1.88438 0.00000 -0.00095 -0.00114 -0.00210 1.88228 A54 1.88076 -0.00006 -0.00041 -0.00022 -0.00063 1.88013 A55 1.95492 0.00073 -0.00014 0.00385 0.00324 1.95817 A56 2.19176 -0.00036 -0.00006 -0.00130 -0.00183 2.18993 A57 2.13619 -0.00034 0.00061 -0.00156 -0.00142 2.13477 A58 1.84962 0.00020 -0.00157 0.00078 -0.00078 1.84883 D1 3.08157 0.00027 -0.01354 -0.01080 -0.02436 3.05721 D2 -1.10699 0.00021 -0.01309 -0.01639 -0.02950 -1.13650 D3 0.98841 0.00021 -0.01465 -0.01302 -0.02769 0.96072 D4 -1.05045 -0.00052 -0.01439 -0.01680 -0.03127 -1.08171 D5 1.04417 -0.00058 -0.01394 -0.02239 -0.03641 1.00777 D6 3.13957 -0.00058 -0.01550 -0.01902 -0.03460 3.10498 D7 0.98533 0.00031 -0.00835 -0.00534 -0.01359 0.97174 D8 3.07995 0.00025 -0.00789 -0.01094 -0.01873 3.06122 D9 -1.10783 0.00026 -0.00946 -0.00756 -0.01692 -1.12475 D10 -1.98002 0.00054 0.01947 0.03670 0.05614 -1.92388 D11 1.12573 0.00073 -0.00021 0.03993 0.03975 1.16548 D12 2.17469 -0.00042 0.01081 0.02006 0.03090 2.20559 D13 -1.00275 -0.00022 -0.00886 0.02328 0.01451 -0.98824 D14 0.12429 0.00023 0.01465 0.04107 0.05565 0.17994 D15 -3.05315 0.00043 -0.00502 0.04430 0.03926 -3.01389 D16 2.26549 0.00122 0.11448 0.23574 0.35032 2.61581 D17 -0.84965 -0.00020 0.10343 0.19371 0.29726 -0.55239 D18 -1.85050 0.00095 0.11374 0.23962 0.35320 -1.49731 D19 1.31755 -0.00047 0.10270 0.19759 0.30013 1.61768 D20 0.21009 0.00052 0.10922 0.21653 0.32579 0.53588 D21 -2.90505 -0.00090 0.09817 0.17450 0.27273 -2.63232 D22 3.09814 0.00018 -0.02065 0.00911 -0.01145 3.08669 D23 -0.03335 0.00015 -0.01516 0.00680 -0.00827 -0.04163 D24 -0.00894 0.00003 -0.00169 0.00609 0.00439 -0.00455 D25 -3.14044 0.00000 0.00380 0.00379 0.00757 -3.13287 D26 -3.10108 -0.00023 0.02028 -0.00802 0.01238 -3.08871 D27 0.06736 -0.00043 0.02610 -0.02260 0.00364 0.07100 D28 0.00521 -0.00002 0.00096 -0.00481 -0.00390 0.00132 D29 -3.10953 -0.00022 0.00678 -0.01939 -0.01264 -3.12217 D30 0.00509 0.00005 -0.00024 0.00207 0.00188 0.00697 D31 -3.13427 0.00005 0.00146 0.00330 0.00482 -3.12945 D32 3.13659 0.00008 -0.00572 0.00438 -0.00130 3.13529 D33 -0.00278 0.00008 -0.00402 0.00562 0.00164 -0.00114 D34 0.00260 -0.00015 0.00282 -0.01124 -0.00845 -0.00585 D35 3.13624 -0.00019 0.01649 -0.00450 0.01217 -3.13477 D36 -3.14123 -0.00014 0.00112 -0.01248 -0.01141 3.13055 D37 -0.00758 -0.00019 0.01480 -0.00574 0.00921 0.00163 D38 -0.00635 0.00017 -0.00355 0.01256 0.00897 0.00263 D39 3.13410 0.00019 -0.00544 0.01451 0.00902 -3.14006 D40 -3.13992 0.00021 -0.01759 0.00571 -0.01169 3.13157 D41 0.00052 0.00024 -0.01948 0.00767 -0.01164 -0.01112 D42 -1.32302 0.00013 -0.02919 0.01145 -0.01773 -1.34074 D43 0.79866 0.00010 -0.02694 0.00982 -0.01714 0.78152 D44 2.82464 -0.00007 -0.03222 0.00598 -0.02625 2.79839 D45 1.81031 0.00009 -0.01485 0.01848 0.00366 1.81397 D46 -2.35120 0.00006 -0.01260 0.01685 0.00425 -2.34695 D47 -0.32522 -0.00011 -0.01787 0.01301 -0.00486 -0.33008 D48 0.00245 -0.00009 0.00170 -0.00465 -0.00288 -0.00043 D49 3.11714 0.00012 -0.00415 0.00994 0.00583 3.12297 D50 -3.13799 -0.00011 0.00359 -0.00660 -0.00293 -3.14093 D51 -0.02331 0.00009 -0.00226 0.00799 0.00578 -0.01753 D52 3.04355 -0.00011 -0.01048 -0.06536 -0.07585 2.96770 D53 -1.07139 -0.00042 -0.01167 -0.06848 -0.08014 -1.15153 D54 0.99242 -0.00009 -0.01139 -0.06333 -0.07473 0.91769 D55 0.91305 -0.00003 -0.01054 -0.06236 -0.07291 0.84013 D56 3.08129 -0.00034 -0.01173 -0.06547 -0.07720 3.00409 D57 -1.13809 -0.00001 -0.01145 -0.06033 -0.07179 -1.20988 D58 -1.09455 0.00003 -0.00747 -0.05963 -0.06710 -1.16165 D59 1.07369 -0.00028 -0.00866 -0.06275 -0.07139 1.00230 D60 3.13750 0.00005 -0.00838 -0.05760 -0.06598 3.07152 D61 -3.10821 0.00034 -0.01764 -0.00812 -0.02576 -3.13397 D62 -1.00688 0.00033 -0.01735 -0.00808 -0.02543 -1.03231 D63 1.08792 0.00031 -0.01685 -0.00789 -0.02474 1.06318 D64 1.00024 -0.00026 -0.01169 -0.01033 -0.02201 0.97822 D65 3.10157 -0.00026 -0.01140 -0.01029 -0.02169 3.07988 D66 -1.08681 -0.00028 -0.01090 -0.01011 -0.02100 -1.10781 D67 -1.06248 -0.00002 -0.01338 -0.01048 -0.02387 -1.08635 D68 1.03885 -0.00003 -0.01309 -0.01045 -0.02354 1.01531 D69 3.13365 -0.00005 -0.01259 -0.01026 -0.02285 3.11080 D70 3.10742 0.00013 -0.01849 -0.00134 -0.01982 3.08760 D71 -1.09031 0.00003 -0.01780 -0.00430 -0.02209 -1.11240 D72 1.00487 0.00015 -0.01960 -0.00247 -0.02207 0.98281 D73 -1.01595 0.00006 -0.02108 -0.00229 -0.02337 -1.03932 D74 1.06951 -0.00004 -0.02039 -0.00525 -0.02564 1.04387 D75 -3.11849 0.00008 -0.02219 -0.00342 -0.02562 3.13907 D76 1.04780 -0.00003 -0.02067 -0.00418 -0.02485 1.02295 D77 3.13327 -0.00013 -0.01998 -0.00714 -0.02712 3.10614 D78 -1.05474 -0.00001 -0.02178 -0.00531 -0.02710 -1.08184 D79 -3.13868 -0.00092 -0.00071 -0.05570 -0.05642 3.08808 D80 -0.02257 0.00045 0.00990 -0.01522 -0.00530 -0.02788 Item Value Threshold Converged? Maximum Force 0.001887 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.611337 0.001800 NO RMS Displacement 0.111828 0.001200 NO Predicted change in Energy=-4.539851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111330 0.356445 0.485314 2 6 0 0.082537 1.713749 1.181367 3 1 0 1.099310 1.808181 1.580756 4 1 0 -0.079634 2.532588 0.475737 5 1 0 -0.626733 1.817413 2.009792 6 6 0 -1.549027 0.145444 0.022281 7 6 0 -2.350629 -0.807037 0.663307 8 6 0 -3.687140 -0.977251 0.306313 9 6 0 -4.268397 -0.207888 -0.709360 10 6 0 -3.458607 0.743050 -1.347192 11 6 0 -2.121897 0.921168 -0.992416 12 1 0 -1.513352 1.653589 -1.515629 13 1 0 -3.881669 1.357245 -2.139318 14 6 0 -5.720894 -0.383037 -1.094299 15 6 0 -6.025573 -1.629782 -1.958307 16 6 0 -7.540637 -1.837110 -2.075595 17 1 0 -7.770634 -2.722673 -2.679542 18 1 0 -8.007223 -1.969295 -1.091832 19 1 0 -8.020361 -0.974914 -2.557877 20 6 0 -5.373530 -1.533721 -3.344929 21 1 0 -5.549261 -2.444752 -3.929359 22 1 0 -5.792907 -0.691551 -3.911873 23 1 0 -4.291017 -1.382931 -3.275754 24 1 0 -5.603702 -2.504997 -1.442005 25 1 0 -6.325130 -0.444217 -0.177490 26 1 0 -6.072181 0.510244 -1.630487 27 1 0 -4.286255 -1.718480 0.831911 28 1 0 -1.926720 -1.414741 1.460438 29 6 0 0.835244 0.221525 -0.702041 30 8 0 1.188076 -1.063802 -0.930599 31 1 0 1.747142 -1.049914 -1.730029 32 8 0 1.223432 1.133964 -1.399571 33 1 0 0.134286 -0.449211 1.182684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537644 0.000000 3 H 2.184761 1.096474 0.000000 4 H 2.176395 1.093028 1.770803 0.000000 5 H 2.173499 1.095489 1.778590 1.778796 0.000000 6 C 1.525088 2.542649 3.493884 2.839576 2.756139 7 C 2.529789 3.541616 4.425286 4.042981 3.416515 8 C 3.820629 4.713563 5.682688 5.036047 4.480857 9 C 4.361986 5.118415 6.174257 5.143967 4.975675 10 C 3.835597 4.458202 5.521050 4.235914 4.521405 11 C 2.558315 3.195786 4.217129 2.987136 3.471602 12 H 2.766229 3.134370 4.054319 2.606477 3.638890 13 H 4.701675 5.183529 6.233173 4.761871 5.293531 14 C 5.874455 6.576852 7.646734 6.541383 6.358288 15 C 6.700347 7.638440 8.666517 7.655330 7.535014 16 C 8.158709 9.018269 10.065075 9.014993 8.823150 17 H 8.840940 9.811257 10.833037 9.834889 9.676650 18 H 8.381025 9.174773 10.214744 9.250453 8.856119 19 H 8.578245 9.320290 10.394340 9.195679 9.128330 20 C 6.777480 7.797569 8.793653 7.691403 7.901595 21 H 7.543682 8.667745 9.625607 8.607880 8.813106 22 H 7.260432 8.139251 9.160802 7.892254 8.249265 23 H 5.885648 6.970175 7.926192 6.865910 7.183744 24 H 6.486028 7.550710 8.524727 7.718182 7.440991 25 H 6.300133 6.896485 7.955315 6.949409 6.509293 26 H 6.327086 6.872809 7.964107 6.666084 6.679313 27 H 4.674981 5.566747 6.480928 5.991169 5.223222 28 H 2.717280 3.728599 4.422506 4.467971 3.526836 29 C 1.524473 2.518041 2.792557 2.750486 3.469621 30 O 2.389638 3.660248 3.816160 4.064344 4.498981 31 H 3.215510 4.345684 4.421503 4.586592 5.276656 32 O 2.436990 2.880805 3.058157 2.677855 3.938777 33 H 1.093496 2.163580 2.487077 3.071915 2.529988 6 7 8 9 10 6 C 0.000000 7 C 1.400250 0.000000 8 C 2.431593 1.393800 0.000000 9 C 2.838154 2.433316 1.400489 0.000000 10 C 2.424682 2.769926 2.397028 1.402453 0.000000 11 C 1.399835 2.404252 2.782208 2.441793 1.394412 12 H 2.154285 3.391678 3.868611 3.421322 2.154407 13 H 3.403262 3.857836 3.386565 2.154989 1.087971 14 C 4.350921 3.824610 2.539873 1.512813 2.539679 15 C 5.207075 4.588571 3.320025 2.582503 3.548678 16 C 6.650638 5.958088 4.611103 3.902373 4.883724 17 H 7.364397 6.649869 5.351332 4.740404 5.690341 18 H 6.886339 6.035595 4.647803 4.150621 5.302069 19 H 7.056244 6.523041 5.194265 4.252361 5.022625 20 C 5.365121 5.072667 4.060189 3.150456 3.583514 21 H 6.190836 5.831461 4.854067 4.124629 4.604401 22 H 5.847106 5.726682 4.723237 3.579686 3.752949 23 H 4.553184 4.428653 3.655195 2.822697 2.988655 24 H 5.060570 4.230590 3.010620 2.756179 3.893615 25 H 4.816510 4.078632 2.734444 2.137496 3.315835 26 H 4.829456 4.565815 3.413540 2.148913 2.639171 27 H 3.409125 2.146114 1.088400 2.158176 3.390078 28 H 2.155255 1.088311 2.149996 3.412912 3.858176 29 C 2.493026 3.615508 4.786000 5.121679 4.373255 30 O 3.140381 3.889589 5.030425 5.527625 5.002992 31 H 3.919719 4.751712 5.803739 6.159341 5.519158 32 O 3.268848 4.560358 5.610792 5.695362 4.698622 33 H 2.129247 2.563707 3.956027 4.798092 4.553091 11 12 13 14 15 11 C 0.000000 12 H 1.086517 0.000000 13 H 2.145308 2.466928 0.000000 14 C 3.829375 4.693482 2.739232 0.000000 15 C 4.762246 5.597913 3.681225 1.547163 0.000000 16 C 6.176092 6.987611 4.857572 2.527594 1.533675 17 H 6.930527 7.723985 5.662298 3.491179 2.181703 18 H 6.557570 7.448171 5.402155 2.782718 2.189288 19 H 6.390436 7.094820 4.768954 2.789252 2.183463 20 C 4.704669 5.329752 3.469413 2.551484 1.535287 21 H 5.630442 6.237872 4.521094 3.509657 2.185427 22 H 4.959880 5.436567 3.315471 2.835329 2.179640 23 H 3.902255 4.475927 2.994598 2.793400 2.192096 24 H 4.905478 5.833544 4.285855 2.153450 1.100248 25 H 4.493946 5.417067 3.614489 1.099719 2.160234 26 H 4.022529 4.701421 2.403052 1.099478 2.165490 27 H 3.870447 4.956894 4.295577 2.748069 3.289136 28 H 3.392795 4.294473 4.946107 4.689013 5.341784 29 C 3.052621 2.868560 5.060128 6.595628 7.216395 30 O 3.860032 3.876105 5.746720 6.944358 7.308438 31 H 4.404394 4.240956 6.135588 7.524655 7.797657 32 O 3.376726 2.788093 5.163249 7.114643 7.778082 33 H 3.420433 3.797022 5.516056 6.282688 7.014517 16 17 18 19 20 16 C 0.000000 17 H 1.096300 0.000000 18 H 1.096798 1.773239 0.000000 19 H 1.098231 1.769697 1.771512 0.000000 20 C 2.529744 2.757255 3.493209 2.817344 0.000000 21 H 2.787695 2.563938 3.784071 3.185548 1.096548 22 H 2.781867 3.091198 3.806370 2.622051 1.098432 23 H 3.493807 3.775991 4.350117 3.819663 1.095151 24 H 2.144580 2.504890 2.487269 3.070271 2.148831 25 H 2.649605 3.679825 2.447717 2.970133 3.482130 26 H 2.804381 3.799607 3.191026 2.619380 2.757755 27 H 4.365623 5.047733 4.196343 5.097754 4.319988 28 H 6.648156 7.280210 6.617713 7.312507 5.914913 29 C 8.733842 9.308058 9.118160 9.126737 6.972418 30 O 8.837389 9.277346 9.241182 9.351537 7.007460 31 H 9.327482 9.710188 9.818359 9.802809 7.317509 32 O 9.278641 9.869408 9.743198 9.551793 7.377050 33 H 8.452638 9.086979 8.588844 8.987014 7.211898 21 22 23 24 25 21 H 0.000000 22 H 1.770136 0.000000 23 H 1.771395 1.771532 0.000000 24 H 2.488679 3.069957 2.518891 0.000000 25 H 4.322110 3.780219 3.823354 2.523147 0.000000 26 H 3.780245 2.593651 3.076290 3.057233 1.756752 27 H 4.979192 5.082133 4.121351 2.743168 2.607614 28 H 6.575229 6.658238 5.293622 4.809681 4.792780 29 C 7.634560 7.420857 5.956243 7.031465 7.210362 30 O 7.502753 7.600046 5.968422 6.961813 7.576235 31 H 7.747265 7.857557 6.241757 7.499009 8.242500 32 O 8.066995 7.672886 6.345390 7.736511 7.808004 33 H 7.900499 7.819518 6.350813 6.636246 6.601072 26 27 28 29 30 26 H 0.000000 27 H 3.770961 0.000000 28 H 5.517629 2.460632 0.000000 29 C 6.975520 5.687388 3.870675 0.000000 30 O 7.461823 5.788208 3.942356 1.352330 0.000000 31 H 7.974071 6.588808 4.879492 1.872131 0.975620 32 O 7.325866 6.593376 4.959739 1.212347 2.247524 33 H 6.881477 4.612513 2.292846 2.119768 2.440116 31 32 33 31 H 0.000000 32 O 2.269977 0.000000 33 H 3.383201 3.218808 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.839202 0.570774 0.336642 2 6 0 3.539282 1.553917 -0.616074 3 1 0 4.611810 1.616247 -0.396861 4 1 0 3.425792 1.228481 -1.653340 5 1 0 3.105007 2.554206 -0.511558 6 6 0 1.327588 0.549603 0.135474 7 6 0 0.489778 1.083321 1.122348 8 6 0 -0.890847 1.137459 0.938979 9 6 0 -1.484626 0.652859 -0.233181 10 6 0 -0.638776 0.118907 -1.216190 11 6 0 0.743524 0.065176 -1.040850 12 1 0 1.373026 -0.369841 -1.812217 13 1 0 -1.069930 -0.264291 -2.138658 14 6 0 -2.981795 0.717470 -0.440333 15 6 0 -3.798088 -0.346297 0.331534 16 6 0 -5.296674 -0.032099 0.243929 17 1 0 -5.886806 -0.774621 0.793728 18 1 0 -5.526713 0.956481 0.659571 19 1 0 -5.641412 -0.042734 -0.798739 20 6 0 -3.502292 -1.765968 -0.172595 21 1 0 -4.043461 -2.516257 0.416150 22 1 0 -3.816422 -1.877887 -1.219185 23 1 0 -2.434442 -2.002734 -0.117881 24 1 0 -3.502485 -0.290784 1.389873 25 1 0 -3.338643 1.712120 -0.135842 26 1 0 -3.211612 0.627237 -1.511731 27 1 0 -1.513212 1.568864 1.720749 28 1 0 0.924613 1.472747 2.040872 29 6 0 3.399691 -0.836318 0.163552 30 8 0 3.343455 -1.553080 1.308928 31 1 0 3.674573 -2.442925 1.084490 32 8 0 3.826849 -1.301097 -0.871485 33 1 0 3.032088 0.866275 1.371633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3722898 0.2513897 0.2400900 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.6159157913 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.19D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.007356 0.006023 0.004357 Ang= -1.20 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) = -656.704153584 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0096 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 0.001698777 0.000183147 -0.001149659 2 6 0.000592961 0.000382523 0.000231484 3 1 -0.000447254 0.000009967 -0.000449155 4 1 0.000009485 0.000256517 0.000225294 5 1 0.000406616 -0.000336402 -0.000722584 6 6 -0.001535223 -0.001322167 0.002727113 7 6 -0.000431639 0.000000673 -0.000351612 8 6 0.000001254 -0.001107481 0.000349943 9 6 0.001002623 0.003268058 -0.001070011 10 6 0.000147164 -0.000077479 -0.001039674 11 6 0.001027965 -0.001526901 -0.000166659 12 1 -0.000298267 0.000728835 -0.000022987 13 1 -0.000271562 -0.000022512 0.000238629 14 6 -0.001571788 0.000089954 0.002260569 15 6 0.000816268 -0.000369341 -0.000968531 16 6 -0.000890253 -0.000149634 -0.000699545 17 1 -0.000252301 -0.000130131 0.000109471 18 1 0.000185329 -0.000018896 -0.000026501 19 1 0.000206307 -0.000088152 0.000036204 20 6 -0.000060372 -0.000149526 -0.000210093 21 1 -0.000192959 -0.000011788 0.000284897 22 1 0.000057574 0.000017651 -0.000051225 23 1 -0.000047929 -0.000118491 0.000369761 24 1 0.000315693 0.000185064 0.000087352 25 1 0.000177352 -0.000201663 -0.000379553 26 1 0.000529518 -0.000387479 0.000075944 27 1 -0.000325656 0.000198755 -0.000236607 28 1 -0.000179148 0.000134275 -0.000384788 29 6 -0.001076237 0.002764563 0.000754861 30 8 -0.000191539 -0.002027450 0.000647849 31 1 0.000393601 -0.000104932 -0.000374712 32 8 0.000035687 0.000800134 -0.000705489 33 1 0.000167952 -0.000869692 0.000610014 ------------------------------------------------------------------- Cartesian Forces: Max 0.003268058 RMS 0.000818442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003475005 RMS 0.000585791 Search for a local minimum. Step number 21 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -2.27D-04 DEPred=-4.54D-04 R= 4.99D-01 Trust test= 4.99D-01 RLast= 8.31D-01 DXMaxT set to 5.89D-01 ITU= 0 1 1 0 -1 -1 1 1 1 1 0 -1 0 -1 0 0 1 0 0 0 ITU= 0 Eigenvalues --- 0.00103 0.00181 0.00237 0.00240 0.00253 Eigenvalues --- 0.00333 0.00662 0.01240 0.01455 0.01745 Eigenvalues --- 0.01762 0.01765 0.01768 0.01777 0.01823 Eigenvalues --- 0.01949 0.02289 0.03418 0.03720 0.04005 Eigenvalues --- 0.04656 0.04724 0.04865 0.04975 0.05245 Eigenvalues --- 0.05354 0.05358 0.05444 0.05474 0.05500 Eigenvalues --- 0.05532 0.06311 0.09563 0.13284 0.15103 Eigenvalues --- 0.15778 0.15892 0.15978 0.15989 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16026 0.16034 Eigenvalues --- 0.16087 0.16171 0.16722 0.16819 0.17194 Eigenvalues --- 0.17624 0.19675 0.22059 0.23005 0.23726 Eigenvalues --- 0.24181 0.24804 0.26018 0.26551 0.27899 Eigenvalues --- 0.28283 0.28431 0.28558 0.28867 0.31137 Eigenvalues --- 0.32474 0.32741 0.34630 0.34709 0.34778 Eigenvalues --- 0.34787 0.34809 0.34810 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34815 0.34823 0.34833 Eigenvalues --- 0.34879 0.35078 0.35433 0.36590 0.37282 Eigenvalues --- 0.38784 0.40178 0.41319 0.41767 0.42058 Eigenvalues --- 0.42318 0.46064 0.79229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.14692350D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.71692 -0.01734 0.06651 0.23392 Iteration 1 RMS(Cart)= 0.05353834 RMS(Int)= 0.00217526 Iteration 2 RMS(Cart)= 0.00306706 RMS(Int)= 0.00005249 Iteration 3 RMS(Cart)= 0.00001241 RMS(Int)= 0.00005197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90573 0.00003 0.00610 -0.00205 0.00405 2.90977 R2 2.88200 0.00136 0.00230 -0.00010 0.00219 2.88419 R3 2.88084 -0.00090 0.00017 -0.00241 -0.00224 2.87860 R4 2.06641 0.00107 0.00051 0.00160 0.00211 2.06852 R5 2.07204 -0.00058 -0.00039 -0.00073 -0.00112 2.07091 R6 2.06552 0.00004 0.00009 0.00015 0.00024 2.06576 R7 2.07017 -0.00084 -0.00163 -0.00039 -0.00202 2.06816 R8 2.64609 -0.00004 0.00013 -0.00035 -0.00023 2.64586 R9 2.64530 0.00040 0.00107 -0.00016 0.00090 2.64621 R10 2.63390 0.00024 0.00009 0.00010 0.00019 2.63409 R11 2.05661 -0.00043 -0.00064 -0.00018 -0.00082 2.05579 R12 2.64654 0.00065 0.00124 0.00059 0.00183 2.64837 R13 2.05678 -0.00007 -0.00042 0.00004 -0.00038 2.05640 R14 2.65025 -0.00074 -0.00169 -0.00033 -0.00201 2.64824 R15 2.85880 0.00062 0.00168 0.00067 0.00234 2.86115 R16 2.63506 0.00003 0.00031 -0.00010 0.00021 2.63527 R17 2.05597 -0.00008 -0.00015 -0.00012 -0.00027 2.05570 R18 2.05322 0.00033 -0.00088 0.00070 -0.00019 2.05303 R19 2.92371 0.00125 0.00418 0.00034 0.00452 2.92823 R20 2.07817 -0.00040 -0.00135 0.00021 -0.00114 2.07703 R21 2.07771 -0.00052 -0.00078 -0.00062 -0.00140 2.07631 R22 2.89823 0.00084 0.00178 0.00073 0.00251 2.90074 R23 2.90127 -0.00047 -0.00099 -0.00043 -0.00142 2.89985 R24 2.07917 0.00002 -0.00004 0.00000 -0.00005 2.07912 R25 2.07171 0.00010 0.00007 0.00009 0.00016 2.07187 R26 2.07265 -0.00010 -0.00011 -0.00005 -0.00015 2.07249 R27 2.07536 -0.00018 -0.00030 -0.00017 -0.00047 2.07489 R28 2.07218 -0.00011 -0.00018 -0.00010 -0.00028 2.07190 R29 2.07574 0.00002 -0.00014 0.00008 -0.00006 2.07568 R30 2.06954 -0.00004 -0.00056 0.00021 -0.00036 2.06918 R31 2.55553 0.00203 0.00375 0.00133 0.00508 2.56061 R32 2.29100 0.00102 -0.00016 0.00045 0.00029 2.29129 R33 1.84366 0.00053 0.00127 -0.00034 0.00093 1.84459 A1 1.95888 0.00062 0.00457 -0.00206 0.00236 1.96125 A2 1.93094 -0.00063 -0.01824 0.00414 -0.01405 1.91689 A3 1.91065 0.00002 -0.00183 -0.00097 -0.00265 1.90800 A4 1.91412 -0.00048 0.01040 -0.00385 0.00652 1.92064 A5 1.87909 0.00005 0.00379 0.00079 0.00464 1.88374 A6 1.86716 0.00044 0.00130 0.00207 0.00364 1.87079 A7 1.93673 -0.00007 -0.00165 0.00092 -0.00073 1.93601 A8 1.92873 0.00056 0.00076 0.00194 0.00270 1.93143 A9 1.92220 -0.00050 0.00073 -0.00397 -0.00324 1.91897 A10 1.88411 -0.00022 0.00140 -0.00045 0.00095 1.88506 A11 1.89313 0.00028 -0.00088 0.00198 0.00109 1.89423 A12 1.89784 -0.00004 -0.00036 -0.00037 -0.00072 1.89711 A13 2.08839 0.00348 0.00401 0.00582 0.00999 2.09837 A14 2.12845 -0.00318 -0.00197 -0.00646 -0.00827 2.12018 A15 2.06520 -0.00027 -0.00173 0.00056 -0.00110 2.06411 A16 2.11152 -0.00035 -0.00006 -0.00080 -0.00090 2.11061 A17 2.08536 0.00023 0.00116 -0.00050 0.00069 2.08605 A18 2.08623 0.00013 -0.00107 0.00129 0.00025 2.08648 A19 2.11372 0.00015 0.00052 0.00001 0.00050 2.11423 A20 2.07980 0.00038 0.00155 0.00066 0.00223 2.08203 A21 2.08965 -0.00053 -0.00207 -0.00067 -0.00273 2.08692 A22 2.05181 0.00038 0.00047 0.00078 0.00130 2.05311 A23 2.11697 -0.00181 -0.00599 -0.00163 -0.00756 2.10942 A24 2.11433 0.00143 0.00531 0.00091 0.00630 2.12063 A25 2.12283 -0.00072 -0.00160 -0.00114 -0.00276 2.12006 A26 2.08218 0.00007 0.00009 -0.00024 -0.00014 2.08204 A27 2.07818 0.00064 0.00150 0.00139 0.00290 2.08108 A28 2.10128 0.00082 0.00240 0.00060 0.00296 2.10423 A29 2.08680 0.00004 0.00082 0.00051 0.00135 2.08815 A30 2.09497 -0.00085 -0.00321 -0.00105 -0.00424 2.09073 A31 2.00917 -0.00122 -0.00492 -0.00139 -0.00630 2.00287 A32 1.89848 0.00071 0.00371 0.00256 0.00629 1.90477 A33 1.91430 -0.00002 -0.00064 -0.00255 -0.00318 1.91112 A34 1.88865 0.00013 -0.00092 0.00158 0.00065 1.88931 A35 1.89594 0.00048 -0.00034 -0.00037 -0.00071 1.89523 A36 1.85065 0.00001 0.00374 0.00036 0.00411 1.85475 A37 1.92429 0.00019 0.00017 0.00111 0.00129 1.92558 A38 1.95014 0.00035 0.00450 -0.00133 0.00316 1.95330 A39 1.87910 -0.00032 -0.00368 0.00019 -0.00349 1.87561 A40 1.93793 -0.00033 -0.00097 0.00096 0.00000 1.93793 A41 1.88297 0.00023 0.00137 0.00015 0.00153 1.88451 A42 1.88677 -0.00013 -0.00162 -0.00112 -0.00275 1.88403 A43 1.93754 0.00042 0.00128 0.00087 0.00215 1.93969 A44 1.94759 -0.00027 -0.00063 -0.00088 -0.00151 1.94608 A45 1.93796 -0.00020 -0.00127 -0.00001 -0.00128 1.93668 A46 1.88338 -0.00011 -0.00058 -0.00019 -0.00078 1.88261 A47 1.87612 -0.00002 0.00065 0.00021 0.00086 1.87698 A48 1.87830 0.00019 0.00059 0.00002 0.00061 1.87891 A49 1.94048 -0.00041 -0.00322 -0.00025 -0.00347 1.93701 A50 1.93048 0.00029 0.00220 0.00063 0.00283 1.93331 A51 1.95128 -0.00049 -0.00122 -0.00169 -0.00290 1.94838 A52 1.87624 0.00011 0.00066 0.00040 0.00105 1.87729 A53 1.88228 0.00036 0.00127 0.00025 0.00153 1.88380 A54 1.88013 0.00017 0.00045 0.00076 0.00121 1.88134 A55 1.95817 -0.00128 -0.00102 -0.00495 -0.00572 1.95245 A56 2.18993 0.00051 0.00080 0.00306 0.00411 2.19404 A57 2.13477 0.00077 -0.00006 0.00167 0.00185 2.13662 A58 1.84883 0.00022 0.00120 -0.00063 0.00057 1.84940 D1 3.05721 0.00040 0.01669 0.01030 0.02698 3.08419 D2 -1.13650 0.00045 0.01786 0.01160 0.02946 -1.10703 D3 0.96072 0.00043 0.01837 0.00983 0.02820 0.98892 D4 -1.08171 -0.00024 0.01993 0.00687 0.02685 -1.05487 D5 1.00777 -0.00019 0.02110 0.00818 0.02933 1.03710 D6 3.10498 -0.00021 0.02161 0.00640 0.02807 3.13305 D7 0.97174 -0.00007 0.01020 0.01127 0.02142 0.99316 D8 3.06122 -0.00002 0.01137 0.01258 0.02390 3.08513 D9 -1.12475 -0.00004 0.01188 0.01081 0.02264 -1.10211 D10 -1.92388 -0.00046 -0.03004 0.02198 -0.00805 -1.93193 D11 1.16548 -0.00005 -0.01122 0.02008 0.00883 1.17431 D12 2.20559 0.00027 -0.01726 0.02089 0.00365 2.20924 D13 -0.98824 0.00068 0.00157 0.01899 0.02053 -0.96771 D14 0.17994 -0.00003 -0.02687 0.02004 -0.00679 0.17315 D15 -3.01389 0.00038 -0.00805 0.01814 0.01008 -3.00380 D16 2.61581 -0.00013 -0.18431 0.03460 -0.14979 2.46602 D17 -0.55239 -0.00018 -0.16149 0.02567 -0.13591 -0.68829 D18 -1.49731 -0.00012 -0.18417 0.03214 -0.15195 -1.64925 D19 1.61768 -0.00017 -0.16134 0.02321 -0.13806 1.47962 D20 0.53588 -0.00006 -0.17318 0.03221 -0.14097 0.39491 D21 -2.63232 -0.00012 -0.15036 0.02328 -0.12708 -2.75940 D22 3.08669 0.00024 0.01774 -0.00366 0.01408 3.10078 D23 -0.04163 0.00012 0.01316 -0.00291 0.01025 -0.03138 D24 -0.00455 -0.00007 -0.00041 -0.00162 -0.00203 -0.00658 D25 -3.13287 -0.00018 -0.00499 -0.00087 -0.00587 -3.13874 D26 -3.08871 -0.00044 -0.01775 0.00200 -0.01578 -3.10448 D27 0.07100 -0.00062 -0.01938 -0.00156 -0.02099 0.05001 D28 0.00132 0.00007 0.00079 0.00029 0.00110 0.00242 D29 -3.12217 -0.00011 -0.00084 -0.00328 -0.00411 -3.12627 D30 0.00697 0.00000 -0.00035 0.00017 -0.00019 0.00679 D31 -3.12945 -0.00008 -0.00221 0.00077 -0.00146 -3.13092 D32 3.13529 0.00012 0.00424 -0.00059 0.00365 3.13894 D33 -0.00114 0.00003 0.00238 0.00001 0.00238 0.00124 D34 -0.00585 0.00006 0.00070 0.00254 0.00326 -0.00259 D35 -3.13477 -0.00039 -0.01471 -0.00284 -0.01764 3.13077 D36 3.13055 0.00015 0.00257 0.00194 0.00455 3.13510 D37 0.00163 -0.00031 -0.01284 -0.00343 -0.01634 -0.01472 D38 0.00263 -0.00006 -0.00032 -0.00390 -0.00421 -0.00158 D39 -3.14006 0.00001 0.00105 -0.00162 -0.00055 -3.14062 D40 3.13157 0.00037 0.01536 0.00145 0.01672 -3.13489 D41 -0.01112 0.00043 0.01673 0.00373 0.02038 0.00926 D42 -1.34074 0.00025 0.02716 -0.03225 -0.00510 -1.34584 D43 0.78152 0.00012 0.02536 -0.02920 -0.00383 0.77769 D44 2.79839 0.00052 0.03160 -0.02874 0.00285 2.80124 D45 1.81397 -0.00021 0.01106 -0.03782 -0.02677 1.78720 D46 -2.34695 -0.00034 0.00926 -0.03477 -0.02550 -2.37246 D47 -0.33008 0.00006 0.01550 -0.03431 -0.01882 -0.34890 D48 -0.00043 -0.00001 -0.00044 0.00254 0.00207 0.00164 D49 3.12297 0.00018 0.00123 0.00613 0.00735 3.13032 D50 -3.14093 -0.00007 -0.00180 0.00026 -0.00158 3.14068 D51 -0.01753 0.00012 -0.00013 0.00386 0.00370 -0.01383 D52 2.96770 0.00045 0.02861 0.01443 0.04304 3.01074 D53 -1.15153 0.00041 0.03072 0.01554 0.04625 -1.10528 D54 0.91769 0.00026 0.02900 0.01352 0.04253 0.96022 D55 0.84013 0.00026 0.02782 0.01085 0.03868 0.87882 D56 3.00409 0.00022 0.02993 0.01196 0.04189 3.04598 D57 -1.20988 0.00007 0.02821 0.00995 0.03817 -1.17171 D58 -1.16165 -0.00007 0.02409 0.00980 0.03388 -1.12777 D59 1.00230 -0.00010 0.02620 0.01090 0.03709 1.03940 D60 3.07152 -0.00026 0.02448 0.00889 0.03337 3.10489 D61 -3.13397 0.00025 0.02018 -0.00123 0.01896 -3.11501 D62 -1.03231 0.00021 0.01989 -0.00148 0.01841 -1.01389 D63 1.06318 0.00013 0.01936 -0.00206 0.01730 1.08048 D64 0.97822 -0.00010 0.01497 -0.00100 0.01396 0.99218 D65 3.07988 -0.00014 0.01467 -0.00125 0.01342 3.09330 D66 -1.10781 -0.00022 0.01414 -0.00183 0.01231 -1.09550 D67 -1.08635 0.00010 0.01666 -0.00029 0.01636 -1.06998 D68 1.01531 0.00007 0.01636 -0.00054 0.01582 1.03114 D69 3.11080 -0.00001 0.01583 -0.00112 0.01471 3.12551 D70 3.08760 -0.00021 0.01894 -0.00812 0.01081 3.09841 D71 -1.11240 -0.00014 0.01910 -0.00737 0.01173 -1.10067 D72 0.98281 -0.00005 0.02035 -0.00711 0.01324 0.99604 D73 -1.03932 0.00005 0.02173 -0.00694 0.01478 -1.02454 D74 1.04387 0.00012 0.02189 -0.00619 0.01570 1.05957 D75 3.13907 0.00020 0.02314 -0.00593 0.01721 -3.12690 D76 1.02295 0.00006 0.02185 -0.00688 0.01497 1.03792 D77 3.10614 0.00013 0.02202 -0.00613 0.01589 3.12203 D78 -1.08184 0.00021 0.02327 -0.00587 0.01740 -1.06444 D79 3.08808 0.00006 0.01947 0.00070 0.02017 3.10825 D80 -0.02788 0.00011 -0.00250 0.00927 0.00677 -0.02111 Item Value Threshold Converged? Maximum Force 0.003475 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.273441 0.001800 NO RMS Displacement 0.053715 0.001200 NO Predicted change in Energy=-1.697507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118637 0.341395 0.461035 2 6 0 0.104975 1.697292 1.155643 3 1 0 1.139020 1.791720 1.506053 4 1 0 -0.094706 2.521588 0.465968 5 1 0 -0.563983 1.790494 2.016786 6 6 0 -1.569221 0.141437 0.030617 7 6 0 -2.370663 -0.809482 0.673889 8 6 0 -3.710668 -0.970665 0.325507 9 6 0 -4.295696 -0.193386 -0.683288 10 6 0 -3.486559 0.753022 -1.326331 11 6 0 -2.146721 0.921906 -0.978461 12 1 0 -1.541557 1.656602 -1.502202 13 1 0 -3.913331 1.371586 -2.112852 14 6 0 -5.748156 -0.383303 -1.066235 15 6 0 -6.029505 -1.625736 -1.948460 16 6 0 -7.541607 -1.826216 -2.120491 17 1 0 -7.756375 -2.718143 -2.720823 18 1 0 -8.044309 -1.942927 -1.152785 19 1 0 -7.996330 -0.966693 -2.630407 20 6 0 -5.327855 -1.532180 -3.309979 21 1 0 -5.501104 -2.437322 -3.903946 22 1 0 -5.709463 -0.679029 -3.887036 23 1 0 -4.246148 -1.403846 -3.198693 24 1 0 -5.628579 -2.503546 -1.420066 25 1 0 -6.353816 -0.465528 -0.152742 26 1 0 -6.107959 0.510264 -1.594725 27 1 0 -4.311750 -1.710948 0.849778 28 1 0 -1.943650 -1.425073 1.462674 29 6 0 0.805084 0.219597 -0.744083 30 8 0 1.297260 -1.035765 -0.877885 31 1 0 1.846465 -1.024198 -1.684755 32 8 0 1.078733 1.111117 -1.518981 33 1 0 0.142398 -0.466728 1.151670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539786 0.000000 3 H 2.185682 1.095881 0.000000 4 H 2.180331 1.093156 1.771035 0.000000 5 H 2.172230 1.094422 1.777940 1.777571 0.000000 6 C 1.526249 2.547410 3.497844 2.833522 2.770336 7 C 2.538001 3.555951 4.447092 4.039708 3.439090 8 C 3.826560 4.729297 5.704729 5.028991 4.515091 9 C 4.363862 5.130520 6.186275 5.132270 5.015163 10 C 3.834973 4.466649 5.522434 4.224314 4.560069 11 C 2.553873 3.197774 4.210164 2.975924 3.497286 12 H 2.758400 3.126797 4.031544 2.591384 3.654703 13 H 4.699563 5.189983 6.228904 4.749180 5.333622 14 C 5.877860 6.597330 7.666850 6.538160 6.411401 15 C 6.679344 7.636087 8.660279 7.632274 7.567413 16 C 8.152503 9.034289 10.079413 9.002750 8.881717 17 H 8.821567 9.814473 10.832055 9.813847 9.721278 18 H 8.404690 9.219048 10.264041 9.260046 8.940911 19 H 8.563069 9.330709 10.400662 9.175582 9.189029 20 C 6.698268 7.738664 8.721408 7.620805 7.880931 21 H 7.466277 8.609448 9.552180 8.539092 8.792307 22 H 7.155720 8.055011 9.060449 7.792181 8.211554 23 H 5.785830 6.892719 7.832389 6.787728 7.138864 24 H 6.480100 7.560090 8.532988 7.709271 7.476688 25 H 6.317065 6.935823 7.999336 6.962911 6.581691 26 H 6.334560 6.897399 7.985967 6.667166 6.739264 27 H 4.684595 5.587227 6.512317 5.987080 5.260015 28 H 2.730268 3.747038 4.455614 4.470811 3.542653 29 C 1.523287 2.506530 2.765176 2.751910 3.458968 30 O 2.386218 3.609207 3.701739 4.049478 4.453210 31 H 3.214169 4.301995 4.314062 4.578903 5.237763 32 O 2.438571 2.906100 3.101240 2.703037 3.957489 33 H 1.094613 2.164347 2.493879 3.075133 2.518422 6 7 8 9 10 6 C 0.000000 7 C 1.400127 0.000000 8 C 2.430952 1.393902 0.000000 9 C 2.838210 2.434596 1.401459 0.000000 10 C 2.427247 2.772638 2.397893 1.401391 0.000000 11 C 1.400313 2.403771 2.779944 2.439078 1.394525 12 H 2.155463 3.391807 3.866277 3.417361 2.151841 13 H 3.406256 3.860416 3.387154 2.153833 1.087829 14 C 4.352234 3.823234 2.536395 1.514053 2.544348 15 C 5.189777 4.574944 3.313163 2.580384 3.537246 16 C 6.645925 5.964979 4.625037 3.907381 4.870993 17 H 7.350408 6.646274 5.357383 4.743653 5.676700 18 H 6.904475 6.067264 4.680927 4.163342 5.298240 19 H 7.043915 6.526194 5.206183 4.252525 4.999607 20 C 5.299803 5.013830 4.018377 3.123657 3.542228 21 H 6.131109 5.779801 4.821309 4.106203 4.569550 22 H 5.758713 5.653905 4.671804 3.535334 3.680935 23 H 4.470155 4.343686 3.590874 2.791941 2.955468 24 H 5.057549 4.227117 3.012496 2.766995 3.899009 25 H 4.826425 4.082540 2.733151 2.142755 3.329165 26 H 4.835072 4.566807 3.409904 2.147123 2.646263 27 H 3.409372 2.147416 1.088199 2.157207 3.389327 28 H 2.155212 1.087876 2.149881 3.413844 3.860468 29 C 2.498718 3.626985 4.790905 5.117833 4.363685 30 O 3.229224 3.989093 5.150897 5.659384 5.126966 31 H 3.996012 4.836680 5.909801 6.278482 5.632772 32 O 3.217637 4.516161 5.538440 5.593264 4.583365 33 H 2.134540 2.580936 3.972734 4.810246 4.560439 11 12 13 14 15 11 C 0.000000 12 H 1.086419 0.000000 13 H 2.147083 2.465652 0.000000 14 C 3.831659 4.695397 2.746202 0.000000 15 C 4.744196 5.578044 3.672759 1.549554 0.000000 16 C 6.161266 6.965120 4.836360 2.531782 1.535004 17 H 6.910427 7.697233 5.644865 3.496009 2.184485 18 H 6.558902 7.440731 5.382630 2.777091 2.189324 19 H 6.365034 7.058230 4.733528 2.800225 2.183527 20 C 4.645227 5.269957 3.444684 2.555574 1.534536 21 H 5.576268 6.181149 4.498536 3.511785 2.182156 22 H 4.869901 5.339855 3.252513 2.836524 2.181000 23 H 3.840071 4.422583 2.998806 2.800877 2.189219 24 H 4.904291 5.832437 4.294028 2.152888 1.100224 25 H 4.506266 5.429762 3.629461 1.099116 2.162375 26 H 4.029968 4.709000 2.413861 1.098736 2.166513 27 H 3.868039 4.954409 4.293941 2.738067 3.284522 28 H 3.392446 4.295217 4.948266 4.685610 5.326379 29 C 3.043242 2.854198 5.046191 6.588796 7.181044 30 O 3.962776 3.962006 5.871179 7.078070 7.428034 31 H 4.497966 4.324200 6.252863 7.646671 7.903309 32 O 3.275899 2.676519 5.034007 7.003191 7.629015 33 H 3.421377 3.793055 5.521362 6.294814 7.003320 16 17 18 19 20 16 C 0.000000 17 H 1.096384 0.000000 18 H 1.096716 1.772740 0.000000 19 H 1.097983 1.770122 1.771638 0.000000 20 C 2.530224 2.766102 3.493039 2.811112 0.000000 21 H 2.778096 2.562204 3.779048 3.163986 1.096401 22 H 2.791678 3.115748 3.811177 2.625191 1.098401 23 H 3.492988 3.778548 4.347685 3.818103 1.094963 24 H 2.146870 2.503106 2.494290 3.071333 2.146103 25 H 2.671021 3.692761 2.457755 3.014604 3.486903 26 H 2.791221 3.795785 3.156407 2.611509 2.778891 27 H 4.389506 5.062517 4.242178 5.122669 4.285792 28 H 6.658612 7.277462 6.657840 7.321090 5.851713 29 C 8.703281 9.264794 9.118953 9.079118 6.874990 30 O 8.960717 9.391226 9.389538 9.457638 7.074862 31 H 9.432337 9.805989 9.947585 9.888284 7.373620 32 O 9.126883 9.703958 9.627625 9.375997 7.158147 33 H 8.461629 9.080511 8.632024 8.988490 7.138989 21 22 23 24 25 21 H 0.000000 22 H 1.770676 0.000000 23 H 1.772109 1.772135 0.000000 24 H 2.488030 3.069421 2.506784 0.000000 25 H 4.322803 3.795487 3.821063 2.507110 0.000000 26 H 3.793289 2.613026 3.114943 3.056692 1.758389 27 H 4.953795 5.045381 4.060633 2.741249 2.593483 28 H 6.517725 6.584628 5.199067 4.801250 4.793732 29 C 7.537371 7.288690 5.845992 7.018866 7.215881 30 O 7.572263 7.633899 6.020881 7.100393 7.706489 31 H 7.804389 7.877895 6.289362 7.624618 8.360848 32 O 7.846893 7.408908 6.123792 7.619948 7.719793 33 H 7.828896 7.725147 6.250055 6.638270 6.625880 26 27 28 29 30 26 H 0.000000 27 H 3.759753 0.000000 28 H 5.516765 2.462776 0.000000 29 C 6.971244 5.696436 3.889763 0.000000 30 O 7.598772 5.907765 4.016625 1.355018 0.000000 31 H 8.101576 6.694706 4.942872 1.875198 0.976115 32 O 7.212164 6.529347 4.945435 1.212500 2.251190 33 H 6.896677 4.634506 2.316623 2.122281 2.403456 31 32 33 31 H 0.000000 32 O 2.275184 0.000000 33 H 3.355581 3.240169 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.828932 0.565983 0.329087 2 6 0 3.548686 1.528722 -0.633217 3 1 0 4.625773 1.550299 -0.432289 4 1 0 3.404697 1.216197 -1.670803 5 1 0 3.152202 2.541777 -0.513718 6 6 0 1.315559 0.570621 0.131302 7 6 0 0.478167 1.115741 1.112105 8 6 0 -0.902059 1.171458 0.925464 9 6 0 -1.495708 0.677366 -0.243956 10 6 0 -0.652192 0.128699 -1.219324 11 6 0 0.729705 0.074881 -1.039976 12 1 0 1.357107 -0.366012 -1.809578 13 1 0 -1.084353 -0.261925 -2.138030 14 6 0 -2.996895 0.728397 -0.434190 15 6 0 -3.787076 -0.351484 0.347212 16 6 0 -5.296179 -0.094848 0.233255 17 1 0 -5.867500 -0.836332 0.804089 18 1 0 -5.564432 0.899513 0.610179 19 1 0 -5.627081 -0.155169 -0.811940 20 6 0 -3.432823 -1.769918 -0.118997 21 1 0 -3.967054 -2.522578 0.472775 22 1 0 -3.712946 -1.915496 -1.171054 23 1 0 -2.359910 -1.968646 -0.027842 24 1 0 -3.506781 -0.263197 1.407463 25 1 0 -3.365918 1.716338 -0.124594 26 1 0 -3.234685 0.631913 -1.502538 27 1 0 -1.526922 1.609881 1.701033 28 1 0 0.911851 1.509222 2.028928 29 6 0 3.374311 -0.845256 0.151968 30 8 0 3.485472 -1.495594 1.335512 31 1 0 3.809301 -2.390960 1.120445 32 8 0 3.670446 -1.362164 -0.904094 33 1 0 3.034743 0.865075 1.361735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3604210 0.2525662 0.2411376 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.9352112054 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.18D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007138 -0.002350 -0.001557 Ang= 0.88 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) = -656.704341300 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0096 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 0.001215612 0.000641269 0.000250085 2 6 -0.000396271 0.000081012 0.000163789 3 1 -0.000124357 -0.000000140 -0.000015249 4 1 0.000028802 -0.000018973 0.000007632 5 1 0.000026892 0.000071627 -0.000058763 6 6 -0.000579645 -0.000339009 0.000463235 7 6 0.000180227 0.000036354 -0.000052378 8 6 -0.000033156 -0.000077777 -0.000008251 9 6 0.000106599 0.000299775 0.000001065 10 6 -0.000042715 0.000211951 -0.000091910 11 6 0.000159913 -0.000314996 -0.000342962 12 1 0.000027668 0.000135773 -0.000007593 13 1 -0.000045300 0.000025277 0.000062955 14 6 -0.000368966 0.000098542 0.000493178 15 6 0.000294013 -0.000086847 -0.000279012 16 6 -0.000134339 0.000058216 -0.000043157 17 1 0.000001589 -0.000018166 0.000049986 18 1 0.000008105 -0.000022910 0.000004645 19 1 0.000104482 -0.000011793 -0.000012136 20 6 -0.000022747 -0.000101521 -0.000184434 21 1 -0.000097667 0.000013071 0.000051363 22 1 0.000061254 -0.000019919 0.000002586 23 1 -0.000096892 -0.000066225 -0.000015999 24 1 0.000124831 0.000042598 0.000122158 25 1 0.000204685 -0.000053838 -0.000178799 26 1 -0.000015895 0.000006177 -0.000054514 27 1 -0.000132031 0.000051460 -0.000045393 28 1 -0.000006722 -0.000010247 -0.000049715 29 6 -0.000330881 -0.000320477 0.000488021 30 8 0.000011412 -0.000098308 -0.000324668 31 1 0.000076243 -0.000167867 -0.000312615 32 8 -0.000165637 0.000041169 0.000027018 33 1 -0.000039106 -0.000085256 -0.000110170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215612 RMS 0.000221601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000770639 RMS 0.000187987 Search for a local minimum. Step number 22 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -1.88D-04 DEPred=-1.70D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 9.9045D-01 1.1625D+00 Trust test= 1.11D+00 RLast= 3.87D-01 DXMaxT set to 9.90D-01 ITU= 1 0 1 1 0 -1 -1 1 1 1 1 0 -1 0 -1 0 0 1 0 0 ITU= 0 0 Eigenvalues --- 0.00103 0.00189 0.00237 0.00238 0.00253 Eigenvalues --- 0.00324 0.00683 0.01237 0.01364 0.01747 Eigenvalues --- 0.01754 0.01765 0.01771 0.01777 0.01780 Eigenvalues --- 0.01841 0.02295 0.03391 0.03790 0.04086 Eigenvalues --- 0.04464 0.04723 0.04856 0.05003 0.05241 Eigenvalues --- 0.05358 0.05366 0.05437 0.05476 0.05488 Eigenvalues --- 0.05552 0.06262 0.09472 0.13232 0.15031 Eigenvalues --- 0.15257 0.15784 0.15906 0.15987 0.15992 Eigenvalues --- 0.15998 0.16001 0.16006 0.16016 0.16032 Eigenvalues --- 0.16046 0.16095 0.16427 0.16761 0.16985 Eigenvalues --- 0.17407 0.19646 0.21409 0.22531 0.23009 Eigenvalues --- 0.23866 0.24327 0.25361 0.26492 0.27022 Eigenvalues --- 0.28368 0.28386 0.28570 0.28595 0.29623 Eigenvalues --- 0.32468 0.32697 0.34523 0.34642 0.34747 Eigenvalues --- 0.34787 0.34801 0.34810 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34818 0.34819 0.34834 Eigenvalues --- 0.34850 0.35022 0.35088 0.36202 0.36618 Eigenvalues --- 0.38349 0.40175 0.41219 0.41771 0.42030 Eigenvalues --- 0.42325 0.45980 0.79193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.91428359D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09922 0.25651 -0.47756 -0.12085 0.24267 Iteration 1 RMS(Cart)= 0.03604802 RMS(Int)= 0.00106977 Iteration 2 RMS(Cart)= 0.00151310 RMS(Int)= 0.00001840 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00001836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90977 0.00010 -0.00229 0.00026 -0.00203 2.90774 R2 2.88419 0.00034 0.00211 0.00117 0.00329 2.88748 R3 2.87860 -0.00011 0.00071 -0.00200 -0.00129 2.87730 R4 2.06852 -0.00002 0.00065 0.00017 0.00082 2.06934 R5 2.07091 -0.00012 -0.00040 -0.00012 -0.00052 2.07039 R6 2.06576 -0.00002 -0.00026 0.00010 -0.00016 2.06561 R7 2.06816 -0.00006 -0.00034 -0.00008 -0.00041 2.06775 R8 2.64586 -0.00021 -0.00050 -0.00036 -0.00086 2.64500 R9 2.64621 0.00025 0.00018 0.00040 0.00058 2.64679 R10 2.63409 0.00008 0.00023 -0.00010 0.00013 2.63422 R11 2.05579 -0.00003 -0.00026 0.00002 -0.00025 2.05554 R12 2.64837 0.00003 0.00023 0.00020 0.00043 2.64880 R13 2.05640 0.00002 -0.00023 -0.00001 -0.00024 2.05616 R14 2.64824 -0.00006 -0.00009 -0.00022 -0.00030 2.64794 R15 2.86115 -0.00003 0.00061 0.00015 0.00076 2.86190 R16 2.63527 -0.00001 -0.00006 0.00006 0.00000 2.63527 R17 2.05570 -0.00001 -0.00002 -0.00012 -0.00014 2.05556 R18 2.05303 0.00011 0.00035 0.00017 0.00051 2.05355 R19 2.92823 0.00031 0.00116 0.00065 0.00181 2.93004 R20 2.07703 -0.00026 -0.00050 -0.00033 -0.00083 2.07620 R21 2.07631 0.00004 -0.00015 -0.00001 -0.00015 2.07616 R22 2.90074 0.00002 0.00055 0.00000 0.00055 2.90129 R23 2.89985 0.00005 -0.00011 0.00047 0.00036 2.90021 R24 2.07912 0.00007 0.00004 0.00009 0.00013 2.07925 R25 2.07187 -0.00001 0.00007 -0.00012 -0.00005 2.07182 R26 2.07249 0.00000 -0.00008 0.00005 -0.00002 2.07247 R27 2.07489 -0.00005 -0.00017 -0.00008 -0.00025 2.07464 R28 2.07190 -0.00002 -0.00006 -0.00005 -0.00010 2.07179 R29 2.07568 -0.00004 0.00008 -0.00016 -0.00008 2.07559 R30 2.06918 -0.00010 -0.00024 -0.00032 -0.00056 2.06862 R31 2.56061 0.00034 0.00031 0.00100 0.00131 2.56192 R32 2.29129 -0.00002 0.00102 -0.00134 -0.00032 2.29097 R33 1.84459 0.00030 0.00028 0.00015 0.00043 1.84502 A1 1.96125 -0.00011 0.00056 -0.00168 -0.00111 1.96014 A2 1.91689 0.00069 0.00545 0.00145 0.00688 1.92378 A3 1.90800 -0.00003 0.00318 0.00098 0.00418 1.91218 A4 1.92064 -0.00075 -0.00581 -0.00428 -0.01011 1.91053 A5 1.88374 0.00018 -0.00249 0.00160 -0.00088 1.88285 A6 1.87079 0.00003 -0.00109 0.00215 0.00104 1.87183 A7 1.93601 0.00002 -0.00028 0.00060 0.00032 1.93633 A8 1.93143 -0.00003 -0.00030 0.00084 0.00054 1.93197 A9 1.91897 0.00009 0.00142 -0.00158 -0.00016 1.91880 A10 1.88506 -0.00001 -0.00117 -0.00011 -0.00128 1.88378 A11 1.89423 -0.00004 -0.00019 0.00084 0.00065 1.89487 A12 1.89711 -0.00004 0.00050 -0.00059 -0.00008 1.89703 A13 2.09837 0.00052 0.00251 0.00241 0.00501 2.10338 A14 2.12018 -0.00062 -0.00264 -0.00269 -0.00523 2.11495 A15 2.06411 0.00010 0.00001 0.00031 0.00037 2.06448 A16 2.11061 -0.00019 -0.00051 -0.00060 -0.00113 2.10948 A17 2.08605 0.00010 0.00061 -0.00028 0.00035 2.08641 A18 2.08648 0.00009 -0.00011 0.00087 0.00078 2.08726 A19 2.11423 0.00009 0.00061 0.00015 0.00073 2.11496 A20 2.08203 0.00010 -0.00016 0.00073 0.00058 2.08262 A21 2.08692 -0.00019 -0.00045 -0.00087 -0.00132 2.08560 A22 2.05311 0.00015 -0.00025 0.00072 0.00051 2.05362 A23 2.10942 -0.00049 0.00020 -0.00205 -0.00179 2.10763 A24 2.12063 0.00034 -0.00013 0.00129 0.00121 2.12184 A25 2.12006 -0.00024 -0.00038 -0.00106 -0.00145 2.11861 A26 2.08204 0.00008 0.00003 0.00014 0.00018 2.08222 A27 2.08108 0.00016 0.00034 0.00093 0.00128 2.08236 A28 2.10423 0.00009 0.00053 0.00046 0.00095 2.10519 A29 2.08815 -0.00003 0.00001 0.00035 0.00036 2.08851 A30 2.09073 -0.00006 -0.00043 -0.00082 -0.00126 2.08947 A31 2.00287 -0.00018 0.00089 -0.00157 -0.00068 2.00220 A32 1.90477 0.00000 -0.00064 -0.00078 -0.00142 1.90334 A33 1.91112 0.00010 0.00006 0.00124 0.00132 1.91244 A34 1.88931 -0.00003 -0.00057 -0.00066 -0.00124 1.88807 A35 1.89523 0.00010 -0.00001 0.00041 0.00041 1.89564 A36 1.85475 0.00002 0.00019 0.00160 0.00179 1.85654 A37 1.92558 -0.00021 -0.00003 -0.00111 -0.00114 1.92444 A38 1.95330 0.00050 0.00264 0.00072 0.00337 1.95667 A39 1.87561 -0.00016 -0.00130 -0.00047 -0.00177 1.87384 A40 1.93793 -0.00023 -0.00206 0.00028 -0.00177 1.93616 A41 1.88451 0.00016 0.00010 0.00065 0.00074 1.88525 A42 1.88403 -0.00007 0.00061 -0.00007 0.00053 1.88456 A43 1.93969 0.00001 0.00058 -0.00046 0.00012 1.93981 A44 1.94608 0.00001 -0.00019 -0.00017 -0.00036 1.94573 A45 1.93668 -0.00012 -0.00041 -0.00026 -0.00068 1.93600 A46 1.88261 -0.00002 -0.00027 0.00009 -0.00018 1.88243 A47 1.87698 0.00005 0.00007 0.00046 0.00053 1.87751 A48 1.87891 0.00007 0.00023 0.00039 0.00062 1.87953 A49 1.93701 -0.00015 -0.00105 -0.00055 -0.00160 1.93540 A50 1.93331 0.00008 -0.00016 0.00064 0.00047 1.93378 A51 1.94838 0.00002 0.00144 -0.00069 0.00076 1.94914 A52 1.87729 0.00002 -0.00019 0.00026 0.00006 1.87736 A53 1.88380 0.00005 -0.00017 0.00020 0.00004 1.88384 A54 1.88134 -0.00002 0.00011 0.00018 0.00029 1.88163 A55 1.95245 0.00077 0.00096 -0.00090 0.00006 1.95251 A56 2.19404 -0.00055 -0.00060 0.00057 -0.00003 2.19401 A57 2.13662 -0.00023 -0.00053 0.00039 -0.00015 2.13648 A58 1.84940 0.00025 0.00069 0.00074 0.00143 1.85083 D1 3.08419 0.00022 -0.00026 0.00178 0.00152 3.08571 D2 -1.10703 0.00020 -0.00211 0.00259 0.00048 -1.10655 D3 0.98892 0.00020 -0.00076 0.00137 0.00061 0.98953 D4 -1.05487 -0.00033 -0.00344 -0.00384 -0.00728 -1.06215 D5 1.03710 -0.00035 -0.00529 -0.00303 -0.00833 1.02877 D6 3.13305 -0.00035 -0.00394 -0.00425 -0.00819 3.12485 D7 0.99316 0.00009 0.00032 0.00018 0.00052 0.99368 D8 3.08513 0.00007 -0.00153 0.00099 -0.00053 3.08460 D9 -1.10211 0.00007 -0.00018 -0.00022 -0.00039 -1.10250 D10 -1.93193 0.00011 0.01105 0.00316 0.01424 -1.91769 D11 1.17431 0.00023 0.01529 0.00429 0.01957 1.19388 D12 2.20924 -0.00016 0.00788 0.00556 0.01345 2.22269 D13 -0.96771 -0.00003 0.01212 0.00668 0.01878 -0.94893 D14 0.17315 0.00011 0.01376 0.00441 0.01818 0.19132 D15 -3.00380 0.00024 0.01799 0.00554 0.02351 -2.98030 D16 2.46602 0.00045 0.06511 0.03706 0.10217 2.56819 D17 -0.68829 0.00013 0.05258 0.04209 0.09467 -0.59362 D18 -1.64925 0.00026 0.06555 0.03300 0.09855 -1.55071 D19 1.47962 -0.00006 0.05301 0.03804 0.09105 1.57066 D20 0.39491 0.00009 0.05888 0.03384 0.09272 0.48763 D21 -2.75940 -0.00023 0.04634 0.03887 0.08522 -2.67418 D22 3.10078 0.00008 0.00674 -0.00344 0.00329 3.10406 D23 -0.03138 0.00005 0.00472 -0.00187 0.00284 -0.02854 D24 -0.00658 -0.00002 0.00269 -0.00447 -0.00178 -0.00836 D25 -3.13874 -0.00005 0.00067 -0.00289 -0.00222 -3.14096 D26 -3.10448 -0.00010 -0.00642 0.00269 -0.00376 -3.10824 D27 0.05001 -0.00014 -0.01267 0.00406 -0.00865 0.04135 D28 0.00242 0.00003 -0.00230 0.00384 0.00155 0.00398 D29 -3.12627 -0.00001 -0.00856 0.00521 -0.00334 -3.12961 D30 0.00679 0.00003 0.00073 0.00131 0.00202 0.00881 D31 -3.13092 -0.00002 0.00062 0.00042 0.00101 -3.12990 D32 3.13894 0.00006 0.00274 -0.00027 0.00246 3.14140 D33 0.00124 0.00001 0.00263 -0.00116 0.00146 0.00269 D34 -0.00259 -0.00005 -0.00444 0.00250 -0.00193 -0.00452 D35 3.13077 -0.00013 -0.00545 -0.00291 -0.00843 3.12235 D36 3.13510 0.00000 -0.00433 0.00339 -0.00092 3.13419 D37 -0.01472 -0.00008 -0.00534 -0.00202 -0.00741 -0.02213 D38 -0.00158 0.00006 0.00483 -0.00313 0.00171 0.00012 D39 -3.14062 0.00003 0.00599 -0.00484 0.00117 -3.13945 D40 -3.13489 0.00014 0.00601 0.00233 0.00827 -3.12662 D41 0.00926 0.00011 0.00717 0.00063 0.00774 0.01699 D42 -1.34584 0.00019 0.00389 -0.00879 -0.00491 -1.35075 D43 0.77769 0.00003 0.00327 -0.01133 -0.00806 0.76963 D44 2.80124 0.00011 0.00318 -0.00917 -0.00598 2.79526 D45 1.78720 0.00011 0.00276 -0.01442 -0.01167 1.77553 D46 -2.37246 -0.00005 0.00214 -0.01696 -0.01482 -2.38727 D47 -0.34890 0.00003 0.00206 -0.01479 -0.01274 -0.36164 D48 0.00164 -0.00005 -0.00151 -0.00004 -0.00157 0.00008 D49 3.13032 -0.00001 0.00476 -0.00140 0.00334 3.13366 D50 3.14068 -0.00002 -0.00266 0.00166 -0.00103 3.13965 D51 -0.01383 0.00002 0.00360 0.00030 0.00388 -0.00995 D52 3.01074 -0.00006 -0.01757 0.00969 -0.00788 3.00287 D53 -1.10528 -0.00015 -0.01834 0.00976 -0.00859 -1.11387 D54 0.96022 -0.00005 -0.01692 0.00980 -0.00712 0.95310 D55 0.87882 0.00009 -0.01693 0.01227 -0.00465 0.87416 D56 3.04598 -0.00001 -0.01770 0.01234 -0.00537 3.04061 D57 -1.17171 0.00009 -0.01628 0.01238 -0.00390 -1.17561 D58 -1.12777 0.00003 -0.01685 0.01053 -0.00632 -1.13409 D59 1.03940 -0.00007 -0.01762 0.01059 -0.00703 1.03236 D60 3.10489 0.00004 -0.01619 0.01063 -0.00556 3.09933 D61 -3.11501 0.00019 -0.00004 0.00507 0.00504 -3.10998 D62 -1.01389 0.00018 -0.00011 0.00476 0.00465 -1.00925 D63 1.08048 0.00020 -0.00023 0.00497 0.00474 1.08522 D64 0.99218 -0.00013 -0.00195 0.00475 0.00279 0.99497 D65 3.09330 -0.00014 -0.00203 0.00443 0.00240 3.09571 D66 -1.09550 -0.00013 -0.00214 0.00464 0.00249 -1.09301 D67 -1.06998 -0.00002 -0.00157 0.00427 0.00271 -1.06728 D68 1.03114 -0.00003 -0.00164 0.00396 0.00232 1.03345 D69 3.12551 -0.00001 -0.00176 0.00417 0.00241 3.12792 D70 3.09841 0.00008 0.00191 0.00512 0.00703 3.10544 D71 -1.10067 0.00005 0.00087 0.00550 0.00637 -1.09430 D72 0.99604 0.00010 0.00186 0.00570 0.00757 1.00361 D73 -1.02454 0.00000 0.00229 0.00441 0.00669 -1.01784 D74 1.05957 -0.00003 0.00125 0.00479 0.00604 1.06561 D75 -3.12690 0.00002 0.00224 0.00499 0.00723 -3.11967 D76 1.03792 0.00002 0.00160 0.00531 0.00690 1.04483 D77 3.12203 0.00000 0.00055 0.00570 0.00625 3.12828 D78 -1.06444 0.00005 0.00154 0.00590 0.00744 -1.05700 D79 3.10825 -0.00029 -0.02253 0.00766 -0.01487 3.09338 D80 -0.02111 0.00002 -0.01046 0.00281 -0.00765 -0.02876 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.245956 0.001800 NO RMS Displacement 0.036162 0.001200 NO Predicted change in Energy=-7.055766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115001 0.343854 0.471434 2 6 0 0.108659 1.696418 1.170126 3 1 0 1.143823 1.792091 1.515998 4 1 0 -0.095075 2.523428 0.485032 5 1 0 -0.556948 1.784683 2.034105 6 6 0 -1.568795 0.144504 0.045410 7 6 0 -2.377154 -0.795652 0.694829 8 6 0 -3.716615 -0.952303 0.342040 9 6 0 -4.292991 -0.183298 -0.678323 10 6 0 -3.476911 0.752531 -1.327699 11 6 0 -2.137730 0.916854 -0.975140 12 1 0 -1.527522 1.645621 -1.501865 13 1 0 -3.897391 1.364979 -2.122255 14 6 0 -5.742634 -0.378678 -1.070664 15 6 0 -6.013697 -1.626332 -1.950420 16 6 0 -7.524637 -1.837550 -2.122424 17 1 0 -7.733375 -2.735274 -2.716162 18 1 0 -8.027180 -1.950404 -1.154192 19 1 0 -7.983505 -0.984394 -2.638992 20 6 0 -5.314113 -1.535094 -3.313373 21 1 0 -5.488700 -2.442153 -3.903915 22 1 0 -5.697245 -0.683878 -3.892190 23 1 0 -4.232456 -1.406469 -3.204869 24 1 0 -5.606624 -2.498630 -1.417475 25 1 0 -6.352429 -0.461973 -0.160550 26 1 0 -6.102739 0.511602 -1.604304 27 1 0 -4.325023 -1.683107 0.870878 28 1 0 -1.956425 -1.406025 1.490834 29 6 0 0.791484 0.224073 -0.746047 30 8 0 1.181877 -1.056296 -0.960995 31 1 0 1.716310 -1.041919 -1.777949 32 8 0 1.126618 1.136021 -1.471151 33 1 0 0.149728 -0.469928 1.154664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538709 0.000000 3 H 2.184752 1.095603 0.000000 4 H 2.179707 1.093072 1.769919 0.000000 5 H 2.171001 1.094204 1.777952 1.777272 0.000000 6 C 1.527990 2.547013 3.497924 2.832737 2.769283 7 C 2.542777 3.551843 4.446124 4.033385 3.430006 8 C 3.829933 4.725905 5.703835 5.021624 4.509731 9 C 4.365252 5.130752 6.186773 5.128573 5.018788 10 C 3.834884 4.470612 5.524354 4.225978 4.570914 11 C 2.551928 3.202523 4.211936 2.980877 3.508213 12 H 2.753855 3.133561 4.032993 2.601962 3.669391 13 H 4.698552 5.195966 6.231625 4.753689 5.348835 14 C 5.879657 6.600363 7.669834 6.537380 6.419584 15 C 6.673951 7.632937 8.656314 7.627714 7.568856 16 C 8.147964 9.033108 10.077431 9.000853 8.885156 17 H 8.813706 9.810231 10.826489 9.810465 9.720913 18 H 8.396955 9.213775 10.258825 9.253136 8.939826 19 H 8.564598 9.336984 10.405813 9.181050 9.201053 20 C 6.699699 7.742796 8.723413 7.624818 7.889681 21 H 7.468744 8.614179 9.554822 8.544649 8.800477 22 H 7.159532 8.062344 9.065271 7.799436 8.224198 23 H 5.790705 6.900274 7.837203 6.795394 7.151200 24 H 6.465726 7.547090 8.519629 7.695308 7.467222 25 H 6.320938 6.940822 8.005337 6.963036 6.591781 26 H 6.339545 6.905267 7.993034 6.671192 6.753855 27 H 4.689607 5.582856 6.511640 5.977983 5.251386 28 H 2.737170 3.740666 4.454225 4.462831 3.526230 29 C 1.522604 2.511130 2.774828 2.754737 3.461650 30 O 2.386245 3.642926 3.774950 4.066451 4.479430 31 H 3.214622 4.332918 4.382857 4.594986 5.262047 32 O 2.437783 2.885591 3.058396 2.691484 3.942332 33 H 1.095047 2.166791 2.497102 3.077095 2.521127 6 7 8 9 10 6 C 0.000000 7 C 1.399672 0.000000 8 C 2.429837 1.393971 0.000000 9 C 2.837691 2.435355 1.401684 0.000000 10 C 2.428175 2.774339 2.398321 1.401232 0.000000 11 C 1.400619 2.403913 2.778774 2.437946 1.394527 12 H 2.156181 3.392220 3.865401 3.416283 2.151293 13 H 3.407446 3.862047 3.387510 2.153741 1.087757 14 C 4.352043 3.823257 2.535652 1.514454 2.545428 15 C 5.184241 4.572944 3.314555 2.580970 3.532995 16 C 6.640791 5.959786 4.621502 3.907111 4.870749 17 H 7.343123 6.639736 5.354059 4.743586 5.675394 18 H 6.894812 6.055999 4.670748 4.158520 5.295367 19 H 7.044781 6.525424 5.205183 4.255100 5.004577 20 C 5.303761 5.023762 4.031587 3.132656 3.542801 21 H 6.136254 5.791470 4.836121 4.115408 4.570578 22 H 5.764982 5.663590 4.682270 3.542803 3.683717 23 H 4.479389 4.361524 3.612883 2.807712 2.959036 24 H 5.042841 4.217990 3.009843 2.762741 3.887645 25 H 4.826322 4.079930 2.727734 2.141736 3.332545 26 H 4.838695 4.568907 3.409525 2.148375 2.651326 27 H 3.408570 2.147734 1.088074 2.156497 3.389007 28 H 2.154913 1.087746 2.150316 3.414651 3.862043 29 C 2.490713 3.627152 4.784428 5.101218 4.340136 30 O 3.165591 3.934004 5.069905 5.551235 5.011051 31 H 3.940070 4.788709 5.832586 6.169125 5.512923 32 O 3.247817 4.549643 5.577246 5.633946 4.621702 33 H 2.135718 2.588953 3.980157 4.814535 4.561693 11 12 13 14 15 11 C 0.000000 12 H 1.086691 0.000000 13 H 2.147812 2.465750 0.000000 14 C 3.831822 4.695838 2.747927 0.000000 15 C 4.737307 5.570696 3.668272 1.550512 0.000000 16 C 6.158065 6.962971 4.838709 2.531806 1.535297 17 H 6.905102 7.692813 5.646200 3.496321 2.184812 18 H 6.552774 7.436252 5.383686 2.774248 2.189319 19 H 6.368377 7.063269 4.741614 2.801437 2.183199 20 C 4.644221 5.266573 3.440391 2.559429 1.534726 21 H 5.575808 6.178242 4.494533 3.514217 2.181130 22 H 4.872543 5.341050 3.251148 2.838348 2.181475 23 H 3.841535 4.419519 2.994202 2.809239 2.189704 24 H 4.888191 5.815584 4.283184 2.152434 1.100292 25 H 4.508703 5.433305 3.635003 1.098679 2.161968 26 H 4.035018 4.714775 2.420761 1.098656 2.167599 27 H 3.866759 4.953418 4.293314 2.735095 3.288551 28 H 3.392590 4.295667 4.949770 4.685306 5.324681 29 C 3.018729 2.823092 5.018084 6.569885 7.154370 30 O 3.861776 3.864420 5.745438 6.958452 7.285616 31 H 4.397149 4.221557 6.117626 7.521702 7.753986 32 O 3.309084 2.702794 5.071196 7.045661 7.671010 33 H 3.419312 3.787593 5.521255 6.299234 6.997616 16 17 18 19 20 16 C 0.000000 17 H 1.096359 0.000000 18 H 1.096704 1.772594 0.000000 19 H 1.097851 1.770338 1.771924 0.000000 20 C 2.529082 2.765850 3.492174 2.807795 0.000000 21 H 2.772055 2.556413 3.774477 3.154226 1.096346 22 H 2.793276 3.120432 3.811735 2.624461 1.098357 23 H 3.492273 3.776373 4.347537 3.816901 1.094668 24 H 2.147732 2.503130 2.495789 3.071576 2.146717 25 H 2.667440 3.688639 2.451029 3.012642 3.488550 26 H 2.794416 3.799658 3.157143 2.616461 2.780614 27 H 4.384204 5.058732 4.228277 5.117800 4.302112 28 H 6.651829 7.269035 6.644289 7.318397 5.862690 29 C 8.677705 9.236466 9.091962 9.057818 6.853039 30 O 8.818314 9.240200 9.254377 9.317997 6.925375 31 H 9.281530 9.645945 9.805612 9.738127 7.213016 32 O 9.171178 9.748665 9.665325 9.426259 7.211911 33 H 8.456097 9.069642 8.624642 8.989215 7.138032 21 22 23 24 25 21 H 0.000000 22 H 1.770638 0.000000 23 H 1.771850 1.772048 0.000000 24 H 2.489875 3.070139 2.505181 0.000000 25 H 4.322027 3.795213 3.828085 2.506802 0.000000 26 H 3.793405 2.613048 3.120699 3.056555 1.759153 27 H 4.972820 5.056508 4.086173 2.746659 2.581741 28 H 6.530991 6.594861 5.218232 4.793329 4.789901 29 C 7.518084 7.268163 5.826186 6.985679 7.200622 30 O 7.421453 7.486850 5.871337 6.955030 7.599980 31 H 7.641502 7.717449 6.128362 7.475113 8.249659 32 O 7.904688 7.465827 6.179782 7.651805 7.759343 33 H 7.827564 7.726811 6.251894 6.623226 6.633845 26 27 28 29 30 26 H 0.000000 27 H 3.755469 0.000000 28 H 5.518069 2.464016 0.000000 29 C 6.953387 5.694772 3.900239 0.000000 30 O 7.479156 5.837345 3.997839 1.355711 0.000000 31 H 7.973776 6.627602 4.930163 1.876928 0.976340 32 O 7.257495 6.569092 4.973984 1.212328 2.251570 33 H 6.904249 4.644969 2.329199 2.122779 2.425937 31 32 33 31 H 0.000000 32 O 2.277121 0.000000 33 H 3.373659 3.229287 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.836918 0.564099 0.343508 2 6 0 3.563105 1.528568 -0.610472 3 1 0 4.639808 1.542601 -0.408332 4 1 0 3.419855 1.224012 -1.650439 5 1 0 3.171779 2.542666 -0.484976 6 6 0 1.322487 0.578665 0.140922 7 6 0 0.481058 1.135981 1.110705 8 6 0 -0.897718 1.193282 0.913606 9 6 0 -1.485542 0.686833 -0.253737 10 6 0 -0.637993 0.125825 -1.218300 11 6 0 0.742440 0.070707 -1.028375 12 1 0 1.373704 -0.377136 -1.791159 13 1 0 -1.065706 -0.273387 -2.135309 14 6 0 -2.986931 0.731612 -0.447122 15 6 0 -3.774206 -0.349480 0.337433 16 6 0 -5.283795 -0.091750 0.228552 17 1 0 -5.853594 -0.829948 0.805089 18 1 0 -5.549137 0.904510 0.602477 19 1 0 -5.618314 -0.156346 -0.815097 20 6 0 -3.425425 -1.769708 -0.128063 21 1 0 -3.964902 -2.518588 0.463644 22 1 0 -3.704621 -1.914793 -1.180389 23 1 0 -2.354082 -1.974162 -0.034668 24 1 0 -3.489118 -0.259565 1.396339 25 1 0 -3.359051 1.718195 -0.138458 26 1 0 -3.223613 0.631670 -1.515316 27 1 0 -1.527311 1.641849 1.679311 28 1 0 0.909888 1.537043 2.026373 29 6 0 3.360107 -0.853635 0.157430 30 8 0 3.343884 -1.554312 1.317922 31 1 0 3.650260 -2.453952 1.094264 32 8 0 3.733232 -1.338487 -0.889201 33 1 0 3.040191 0.851731 1.380366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3538793 0.2545200 0.2422163 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.7248353131 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.18D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001980 0.002137 0.001512 Ang= -0.38 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) = -656.704399594 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0096 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 -0.000013287 0.000387675 -0.000090827 2 6 -0.000124282 -0.000162183 0.000088214 3 1 -0.000015839 -0.000013439 0.000000263 4 1 -0.000011424 -0.000048474 -0.000016669 5 1 -0.000031286 0.000069791 0.000073528 6 6 -0.000044866 -0.000044910 -0.000089196 7 6 0.000108497 0.000150984 0.000061006 8 6 -0.000058210 0.000042506 -0.000121680 9 6 -0.000032212 -0.000219133 -0.000269436 10 6 -0.000023453 0.000063717 0.000043634 11 6 -0.000076258 0.000018239 0.000028171 12 1 0.000052196 0.000047237 -0.000002468 13 1 0.000022843 0.000035516 -0.000006244 14 6 0.000099209 -0.000041568 0.000219969 15 6 0.000087668 0.000068954 -0.000066200 16 6 0.000037891 -0.000004199 0.000118881 17 1 0.000006354 0.000006290 -0.000001582 18 1 -0.000041818 0.000001908 -0.000015991 19 1 0.000005618 0.000015116 -0.000019373 20 6 -0.000081050 -0.000032872 0.000124182 21 1 -0.000032887 0.000001581 -0.000002651 22 1 0.000023534 -0.000010041 0.000014357 23 1 0.000122506 0.000013419 0.000048768 24 1 0.000030958 0.000010666 -0.000010556 25 1 -0.000036682 0.000041704 -0.000072241 26 1 -0.000045799 0.000055696 -0.000007963 27 1 -0.000084937 -0.000089608 -0.000002723 28 1 -0.000007005 -0.000039583 0.000038748 29 6 0.000490959 -0.000699615 0.000418058 30 8 -0.000113493 0.000140751 -0.000224646 31 1 -0.000028470 0.000061165 0.000116067 32 8 -0.000167922 0.000155771 -0.000264434 33 1 -0.000017055 0.000016938 -0.000108967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699615 RMS 0.000132838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354135 RMS 0.000081608 Search for a local minimum. Step number 23 out of a maximum of 181 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 21 22 23 DE= -5.83D-05 DEPred=-7.06D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 1.6657D+00 7.2263D-01 Trust test= 8.26D-01 RLast= 2.41D-01 DXMaxT set to 9.90D-01 ITU= 1 1 0 1 1 0 -1 -1 1 1 1 1 0 -1 0 -1 0 0 1 0 ITU= 0 0 0 Eigenvalues --- 0.00141 0.00183 0.00233 0.00237 0.00247 Eigenvalues --- 0.00327 0.00683 0.01240 0.01415 0.01719 Eigenvalues --- 0.01760 0.01765 0.01768 0.01775 0.01783 Eigenvalues --- 0.01836 0.02301 0.03386 0.03794 0.04206 Eigenvalues --- 0.04348 0.04726 0.04868 0.04967 0.05233 Eigenvalues --- 0.05355 0.05369 0.05443 0.05479 0.05492 Eigenvalues --- 0.05549 0.06297 0.09449 0.13196 0.14966 Eigenvalues --- 0.15214 0.15780 0.15922 0.15988 0.15995 Eigenvalues --- 0.15998 0.16002 0.16006 0.16015 0.16035 Eigenvalues --- 0.16047 0.16111 0.16435 0.16798 0.17053 Eigenvalues --- 0.17289 0.19631 0.21488 0.22563 0.23016 Eigenvalues --- 0.23872 0.24318 0.25279 0.26370 0.27095 Eigenvalues --- 0.28333 0.28385 0.28568 0.28623 0.29797 Eigenvalues --- 0.32518 0.32751 0.34599 0.34640 0.34741 Eigenvalues --- 0.34787 0.34802 0.34810 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34817 0.34822 0.34833 Eigenvalues --- 0.34849 0.35060 0.35169 0.36113 0.36887 Eigenvalues --- 0.38415 0.40224 0.41298 0.41776 0.42092 Eigenvalues --- 0.42391 0.46128 0.79136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.83112480D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70302 0.26430 0.09940 -0.21192 0.14520 Iteration 1 RMS(Cart)= 0.01817529 RMS(Int)= 0.00012913 Iteration 2 RMS(Cart)= 0.00018808 RMS(Int)= 0.00001011 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90774 -0.00009 0.00073 -0.00018 0.00056 2.90829 R2 2.88748 -0.00005 -0.00048 0.00005 -0.00042 2.88706 R3 2.87730 0.00010 0.00079 -0.00064 0.00015 2.87746 R4 2.06934 -0.00009 -0.00009 -0.00006 -0.00015 2.06919 R5 2.07039 -0.00002 0.00003 -0.00006 -0.00003 2.07036 R6 2.06561 -0.00002 -0.00002 0.00013 0.00010 2.06571 R7 2.06775 0.00008 0.00002 0.00006 0.00008 2.06782 R8 2.64500 -0.00006 0.00017 -0.00024 -0.00007 2.64493 R9 2.64679 0.00001 0.00001 0.00000 0.00001 2.64679 R10 2.63422 0.00002 0.00002 0.00000 0.00002 2.63424 R11 2.05554 0.00005 0.00004 0.00006 0.00010 2.05564 R12 2.64880 -0.00013 -0.00003 -0.00015 -0.00018 2.64862 R13 2.05616 0.00011 0.00004 0.00002 0.00006 2.05623 R14 2.64794 0.00005 0.00004 -0.00007 -0.00003 2.64792 R15 2.86190 -0.00027 -0.00013 -0.00012 -0.00026 2.86165 R16 2.63527 -0.00001 0.00001 0.00002 0.00003 2.63531 R17 2.05556 0.00002 0.00006 -0.00003 0.00003 2.05559 R18 2.05355 0.00006 -0.00019 0.00008 -0.00011 2.05344 R19 2.93004 -0.00019 -0.00020 -0.00030 -0.00050 2.92954 R20 2.07620 -0.00004 0.00003 -0.00005 -0.00003 2.07618 R21 2.07616 0.00006 0.00005 0.00004 0.00010 2.07626 R22 2.90129 -0.00002 0.00000 0.00003 0.00003 2.90132 R23 2.90021 -0.00015 -0.00020 -0.00013 -0.00033 2.89988 R24 2.07925 0.00000 -0.00002 0.00000 -0.00002 2.07923 R25 2.07182 0.00000 0.00002 -0.00002 0.00001 2.07183 R26 2.07247 0.00001 0.00000 0.00000 0.00001 2.07248 R27 2.07464 0.00002 0.00004 0.00000 0.00004 2.07468 R28 2.07179 0.00001 0.00002 0.00001 0.00002 2.07182 R29 2.07559 -0.00002 0.00004 -0.00011 -0.00007 2.07553 R30 2.06862 0.00013 0.00014 0.00000 0.00015 2.06877 R31 2.56192 -0.00022 -0.00040 0.00038 -0.00002 2.56190 R32 2.29097 0.00023 0.00034 -0.00015 0.00020 2.29116 R33 1.84502 -0.00011 -0.00001 -0.00004 -0.00005 1.84496 A1 1.96014 -0.00017 0.00108 -0.00172 -0.00067 1.95947 A2 1.92378 0.00026 -0.00176 0.00113 -0.00060 1.92317 A3 1.91218 0.00000 -0.00110 0.00001 -0.00105 1.91113 A4 1.91053 0.00000 0.00333 -0.00003 0.00328 1.91382 A5 1.88285 0.00004 -0.00038 0.00048 0.00009 1.88294 A6 1.87183 -0.00012 -0.00134 0.00022 -0.00106 1.87077 A7 1.93633 -0.00001 -0.00035 0.00034 -0.00001 1.93632 A8 1.93197 -0.00008 -0.00039 0.00000 -0.00038 1.93159 A9 1.91880 0.00011 0.00078 -0.00046 0.00031 1.91912 A10 1.88378 0.00003 0.00028 0.00021 0.00049 1.88427 A11 1.89487 -0.00003 -0.00036 0.00030 -0.00006 1.89481 A12 1.89703 -0.00002 0.00003 -0.00038 -0.00035 1.89668 A13 2.10338 -0.00014 -0.00126 0.00001 -0.00123 2.10215 A14 2.11495 0.00008 0.00152 -0.00033 0.00122 2.11616 A15 2.06448 0.00006 -0.00029 0.00021 -0.00007 2.06442 A16 2.10948 -0.00003 0.00031 -0.00014 0.00017 2.10965 A17 2.08641 0.00004 0.00017 -0.00005 0.00012 2.08653 A18 2.08726 -0.00001 -0.00048 0.00019 -0.00028 2.08698 A19 2.11496 -0.00002 -0.00006 -0.00004 -0.00011 2.11485 A20 2.08262 0.00005 -0.00015 0.00019 0.00004 2.08266 A21 2.08560 -0.00004 0.00021 -0.00015 0.00006 2.08567 A22 2.05362 0.00007 -0.00023 0.00023 0.00001 2.05363 A23 2.10763 -0.00022 0.00037 -0.00024 0.00014 2.10776 A24 2.12184 0.00014 -0.00017 0.00005 -0.00010 2.12174 A25 2.11861 -0.00006 0.00032 -0.00021 0.00011 2.11871 A26 2.08222 0.00006 0.00003 0.00004 0.00007 2.08229 A27 2.08236 -0.00001 -0.00035 0.00017 -0.00018 2.08218 A28 2.10519 -0.00004 -0.00005 -0.00005 -0.00010 2.10508 A29 2.08851 -0.00001 0.00001 -0.00010 -0.00009 2.08841 A30 2.08947 0.00005 0.00005 0.00014 0.00019 2.08966 A31 2.00220 -0.00035 0.00015 -0.00014 0.00001 2.00221 A32 1.90334 0.00018 0.00041 -0.00001 0.00040 1.90374 A33 1.91244 0.00007 -0.00019 0.00010 -0.00009 1.91235 A34 1.88807 0.00002 -0.00003 -0.00001 -0.00004 1.88804 A35 1.89564 0.00017 0.00009 0.00007 0.00016 1.89580 A36 1.85654 -0.00007 -0.00048 -0.00001 -0.00050 1.85605 A37 1.92444 -0.00004 0.00010 -0.00015 -0.00005 1.92439 A38 1.95667 -0.00004 -0.00003 0.00014 0.00011 1.95678 A39 1.87384 0.00002 0.00008 -0.00002 0.00007 1.87391 A40 1.93616 0.00010 0.00011 0.00003 0.00015 1.93631 A41 1.88525 0.00000 -0.00025 0.00015 -0.00010 1.88515 A42 1.88456 -0.00005 -0.00003 -0.00016 -0.00020 1.88436 A43 1.93981 -0.00002 0.00006 -0.00004 0.00002 1.93983 A44 1.94573 0.00007 0.00019 0.00013 0.00032 1.94604 A45 1.93600 -0.00003 0.00003 -0.00024 -0.00021 1.93579 A46 1.88243 -0.00002 -0.00006 0.00003 -0.00003 1.88240 A47 1.87751 0.00001 -0.00011 0.00003 -0.00009 1.87742 A48 1.87953 -0.00002 -0.00013 0.00011 -0.00002 1.87951 A49 1.93540 -0.00001 0.00003 -0.00013 -0.00009 1.93531 A50 1.93378 0.00002 -0.00001 0.00000 -0.00001 1.93377 A51 1.94914 -0.00005 0.00017 -0.00022 -0.00006 1.94908 A52 1.87736 0.00000 -0.00011 0.00011 0.00000 1.87736 A53 1.88384 0.00004 0.00001 0.00027 0.00028 1.88412 A54 1.88163 0.00001 -0.00011 0.00000 -0.00012 1.88151 A55 1.95251 0.00024 0.00002 0.00033 0.00037 1.95288 A56 2.19401 -0.00017 0.00025 -0.00013 0.00014 2.19415 A57 2.13648 -0.00007 -0.00032 -0.00021 -0.00051 2.13597 A58 1.85083 -0.00011 -0.00042 0.00005 -0.00037 1.85045 D1 3.08571 -0.00003 0.00042 -0.00088 -0.00046 3.08525 D2 -1.10655 -0.00005 0.00029 -0.00040 -0.00011 -1.10666 D3 0.98953 -0.00005 0.00059 -0.00117 -0.00058 0.98895 D4 -1.06215 0.00003 0.00415 -0.00131 0.00286 -1.05929 D5 1.02877 0.00001 0.00402 -0.00083 0.00321 1.03198 D6 3.12485 0.00001 0.00432 -0.00160 0.00274 3.12759 D7 0.99368 0.00003 0.00096 -0.00037 0.00057 0.99425 D8 3.08460 0.00001 0.00083 0.00011 0.00092 3.08552 D9 -1.10250 0.00001 0.00112 -0.00066 0.00045 -1.10205 D10 -1.91769 0.00011 -0.00524 0.00939 0.00414 -1.91355 D11 1.19388 0.00008 -0.00363 0.00491 0.00126 1.19514 D12 2.22269 -0.00010 -0.00615 0.00915 0.00302 2.22571 D13 -0.94893 -0.00013 -0.00454 0.00467 0.00014 -0.94879 D14 0.19132 0.00002 -0.00619 0.00865 0.00247 0.19379 D15 -2.98030 0.00000 -0.00458 0.00417 -0.00041 -2.98071 D16 2.56819 0.00012 -0.03548 -0.00218 -0.03768 2.53051 D17 -0.59362 -0.00008 -0.03486 -0.00274 -0.03762 -0.63125 D18 -1.55071 0.00007 -0.03310 -0.00361 -0.03670 -1.58740 D19 1.57066 -0.00013 -0.03247 -0.00417 -0.03664 1.53403 D20 0.48763 0.00005 -0.03251 -0.00295 -0.03545 0.45218 D21 -2.67418 -0.00015 -0.03189 -0.00351 -0.03539 -2.70957 D22 3.10406 0.00001 0.00210 -0.00205 0.00007 3.10413 D23 -0.02854 -0.00002 0.00176 -0.00306 -0.00128 -0.02982 D24 -0.00836 0.00003 0.00053 0.00231 0.00284 -0.00551 D25 -3.14096 0.00001 0.00019 0.00130 0.00149 -3.13947 D26 -3.10824 0.00001 -0.00177 0.00220 0.00044 -3.10780 D27 0.04135 0.00000 -0.00198 0.00282 0.00084 0.04220 D28 0.00398 -0.00003 -0.00022 -0.00219 -0.00240 0.00158 D29 -3.12961 -0.00003 -0.00043 -0.00157 -0.00200 -3.13161 D30 0.00881 -0.00002 -0.00038 -0.00065 -0.00103 0.00777 D31 -3.12990 -0.00003 0.00013 -0.00106 -0.00094 -3.13084 D32 3.14140 0.00000 -0.00004 0.00036 0.00032 -3.14146 D33 0.00269 -0.00001 0.00047 -0.00005 0.00042 0.00311 D34 -0.00452 0.00000 -0.00009 -0.00115 -0.00125 -0.00576 D35 3.12235 0.00003 0.00109 0.00126 0.00233 3.12468 D36 3.13419 0.00001 -0.00060 -0.00074 -0.00134 3.13285 D37 -0.02213 0.00004 0.00058 0.00167 0.00224 -0.01990 D38 0.00012 0.00001 0.00042 0.00128 0.00169 0.00182 D39 -3.13945 0.00002 0.00096 0.00085 0.00181 -3.13764 D40 -3.12662 -0.00002 -0.00074 -0.00115 -0.00191 -3.12853 D41 0.01699 -0.00001 -0.00019 -0.00159 -0.00179 0.01520 D42 -1.35075 0.00009 0.00983 0.00810 0.01793 -1.33282 D43 0.76963 0.00001 0.01019 0.00799 0.01819 0.78782 D44 2.79526 0.00006 0.00974 0.00803 0.01777 2.81303 D45 1.77553 0.00012 0.01104 0.01062 0.02165 1.79718 D46 -2.38727 0.00004 0.01140 0.01050 0.02191 -2.36536 D47 -0.36164 0.00010 0.01095 0.01054 0.02149 -0.34015 D48 0.00008 0.00001 -0.00026 0.00040 0.00013 0.00021 D49 3.13366 0.00001 -0.00005 -0.00022 -0.00027 3.13339 D50 3.13965 -0.00001 -0.00081 0.00083 0.00001 3.13967 D51 -0.00995 0.00000 -0.00060 0.00021 -0.00039 -0.01034 D52 3.00287 0.00001 -0.00240 0.00326 0.00086 3.00373 D53 -1.11387 0.00009 -0.00220 0.00330 0.00110 -1.11277 D54 0.95310 0.00002 -0.00220 0.00317 0.00097 0.95406 D55 0.87416 0.00000 -0.00301 0.00337 0.00037 0.87453 D56 3.04061 0.00007 -0.00280 0.00341 0.00061 3.04122 D57 -1.17561 0.00001 -0.00281 0.00328 0.00047 -1.17514 D58 -1.13409 -0.00002 -0.00247 0.00335 0.00088 -1.13321 D59 1.03236 0.00006 -0.00227 0.00339 0.00112 1.03348 D60 3.09933 -0.00001 -0.00227 0.00326 0.00099 3.10031 D61 -3.10998 -0.00001 0.00086 0.00077 0.00163 -3.10835 D62 -1.00925 0.00000 0.00096 0.00087 0.00182 -1.00742 D63 1.08522 0.00001 0.00094 0.00093 0.00187 1.08709 D64 0.99497 -0.00001 0.00074 0.00067 0.00141 0.99639 D65 3.09571 0.00000 0.00084 0.00077 0.00161 3.09731 D66 -1.09301 0.00001 0.00082 0.00083 0.00165 -1.09136 D67 -1.06728 -0.00001 0.00087 0.00076 0.00163 -1.06565 D68 1.03345 0.00000 0.00097 0.00085 0.00182 1.03527 D69 3.12792 0.00001 0.00095 0.00092 0.00187 3.12979 D70 3.10544 0.00000 0.00077 0.00263 0.00340 3.10884 D71 -1.09430 0.00001 0.00066 0.00268 0.00334 -1.09096 D72 1.00361 0.00000 0.00062 0.00252 0.00314 1.00675 D73 -1.01784 0.00000 0.00097 0.00257 0.00354 -1.01431 D74 1.06561 0.00000 0.00085 0.00262 0.00347 1.06908 D75 -3.11967 0.00000 0.00081 0.00246 0.00328 -3.11639 D76 1.04483 0.00003 0.00071 0.00267 0.00338 1.04821 D77 3.12828 0.00003 0.00059 0.00272 0.00331 3.13160 D78 -1.05700 0.00002 0.00056 0.00257 0.00312 -1.05388 D79 3.09338 -0.00005 0.00618 -0.00064 0.00555 3.09893 D80 -0.02876 0.00014 0.00560 -0.00010 0.00548 -0.02328 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.090456 0.001800 NO RMS Displacement 0.018191 0.001200 NO Predicted change in Energy=-5.632705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115004 0.339813 0.466046 2 6 0 0.106556 1.685587 1.179022 3 1 0 1.141277 1.778803 1.526829 4 1 0 -0.097904 2.519178 0.502083 5 1 0 -0.559935 1.764559 2.043271 6 6 0 -1.568339 0.143950 0.037651 7 6 0 -2.376283 -0.800513 0.681232 8 6 0 -3.715726 -0.955677 0.327677 9 6 0 -4.292798 -0.179824 -0.686959 10 6 0 -3.477925 0.762276 -1.328706 11 6 0 -2.138623 0.924760 -0.975688 12 1 0 -1.529254 1.658343 -1.496549 13 1 0 -3.899393 1.381367 -2.117592 14 6 0 -5.743061 -0.371167 -1.078476 15 6 0 -6.020460 -1.626558 -1.944681 16 6 0 -7.532439 -1.830231 -2.116771 17 1 0 -7.745939 -2.734047 -2.699477 18 1 0 -8.037728 -1.927421 -1.148265 19 1 0 -7.984654 -0.980753 -2.645175 20 6 0 -5.318061 -1.555065 -3.307171 21 1 0 -5.500349 -2.466142 -3.889160 22 1 0 -5.692323 -0.705968 -3.894771 23 1 0 -4.235365 -1.435310 -3.198106 24 1 0 -5.619779 -2.495466 -1.401470 25 1 0 -6.354509 -0.440822 -0.168342 26 1 0 -6.097571 0.515429 -1.622008 27 1 0 -4.323505 -1.690667 0.851483 28 1 0 -1.955044 -1.416617 1.472611 29 6 0 0.796034 0.232730 -0.749318 30 8 0 1.225433 -1.037600 -0.948814 31 1 0 1.764178 -1.015271 -1.762719 32 8 0 1.104389 1.145516 -1.485340 33 1 0 0.149689 -0.479887 1.142049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539003 0.000000 3 H 2.184993 1.095586 0.000000 4 H 2.179729 1.093125 1.770262 0.000000 5 H 2.171521 1.094246 1.777931 1.777128 0.000000 6 C 1.527766 2.546497 3.497487 2.831887 2.768712 7 C 2.541660 3.548659 4.443100 4.030317 3.425473 8 C 3.829183 4.723442 5.701388 5.019330 4.505770 9 C 4.365022 5.129909 6.185973 5.127921 5.016877 10 C 3.835212 4.470985 5.524892 4.226469 4.570499 11 C 2.552606 3.203507 4.213042 2.981696 3.508794 12 H 2.755069 3.136127 4.035723 2.604674 3.671673 13 H 4.699109 5.196907 6.232826 4.754853 5.348981 14 C 5.879292 6.598830 7.668383 6.536059 6.416496 15 C 6.674776 7.633357 8.656694 7.632198 7.564441 16 C 8.148521 9.032025 10.076423 9.002670 8.879430 17 H 8.814779 9.810076 10.826361 9.815233 9.714410 18 H 8.397376 9.208662 10.254090 9.248606 8.929390 19 H 8.564753 9.338176 10.406892 9.184529 9.200256 20 C 6.700712 7.749466 8.729564 7.639366 7.892205 21 H 7.472828 8.623266 9.563666 8.562877 8.803424 22 H 7.156597 8.067832 9.070057 7.812261 8.228320 23 H 5.792621 6.910248 7.846261 6.815274 7.156814 24 H 6.467533 7.545267 8.517993 7.698135 7.457619 25 H 6.320068 6.934145 7.999197 6.953860 6.582706 26 H 6.338922 6.906970 7.994512 6.672540 6.757219 27 H 4.688592 5.579589 6.508238 5.974996 5.246275 28 H 2.735684 3.736317 4.449815 4.458854 3.520208 29 C 1.522684 2.510910 2.773153 2.755535 3.461749 30 O 2.386601 3.632536 3.750735 4.062879 4.471265 31 H 3.214805 4.323909 4.360732 4.592277 5.254952 32 O 2.438029 2.895890 3.078243 2.698575 3.950227 33 H 1.094966 2.166220 2.496594 3.076565 2.520577 6 7 8 9 10 6 C 0.000000 7 C 1.399636 0.000000 8 C 2.429932 1.393981 0.000000 9 C 2.837705 2.435207 1.401587 0.000000 10 C 2.428122 2.774125 2.398231 1.401217 0.000000 11 C 1.400623 2.403837 2.778859 2.438020 1.394544 12 H 2.156080 3.392073 3.865432 3.416354 2.151378 13 H 3.407358 3.861849 3.387455 2.153786 1.087774 14 C 4.351941 3.823101 2.535548 1.514318 2.545221 15 C 5.185144 4.567033 3.305373 2.580643 3.542659 16 C 6.641492 5.956096 4.616001 3.906850 4.876600 17 H 7.344214 6.633321 5.344987 4.743255 5.685000 18 H 6.895649 6.055488 4.669304 4.158293 5.297059 19 H 7.044971 6.523135 5.202137 4.255102 5.008178 20 C 5.304235 5.013059 4.017321 3.131767 3.559564 21 H 6.139474 5.781228 4.821629 4.115765 4.590078 22 H 5.761384 5.651978 4.668871 3.539146 3.693777 23 H 4.480760 4.348381 3.596001 2.808096 2.982911 24 H 5.044973 4.210793 2.997719 2.762897 3.899451 25 H 4.826160 4.083801 2.733914 2.141900 3.326954 26 H 4.838017 4.569967 3.411541 2.148231 2.647547 27 H 3.408678 2.147797 1.088108 2.156478 3.388976 28 H 2.154999 1.087799 2.150196 3.414454 3.861880 29 C 2.493484 3.630105 4.788341 5.105909 4.345438 30 O 3.189723 3.960508 5.104037 5.590637 5.050292 31 H 3.961160 4.812737 5.865378 6.208236 5.552268 32 O 3.235137 4.538298 5.561974 5.614586 4.600979 33 H 2.135530 2.587603 3.978821 4.813627 4.561489 11 12 13 14 15 11 C 0.000000 12 H 1.086633 0.000000 13 H 2.147730 2.465759 0.000000 14 C 3.831706 4.695729 2.747772 0.000000 15 C 4.745190 5.582323 3.684622 1.550247 0.000000 16 C 6.163222 6.970872 4.849061 2.531560 1.535311 17 H 6.913777 7.706316 5.663139 3.496050 2.184840 18 H 6.554706 7.439036 5.386418 2.773499 2.189560 19 H 6.371362 7.067982 4.748401 2.801942 2.183075 20 C 4.657701 5.287666 3.471362 2.559164 1.534553 21 H 5.593545 6.205286 4.528228 3.513940 2.180921 22 H 4.879458 5.354679 3.275658 2.836580 2.181286 23 H 3.860751 4.448486 3.035467 2.810405 2.189569 24 H 4.898744 5.830572 4.301441 2.152247 1.100284 25 H 4.504477 5.427127 3.625954 1.098665 2.161698 26 H 4.032190 4.710788 2.414010 1.098707 2.167527 27 H 3.866875 4.953480 4.293329 2.735135 3.271437 28 H 3.392627 4.295648 4.949623 4.685092 5.315032 29 C 3.023633 2.828019 5.023801 6.575166 7.165922 30 O 3.894669 3.893125 5.786301 7.001490 7.337683 31 H 4.428882 4.250383 6.160020 7.565824 7.810721 32 O 3.290229 2.683131 5.049079 7.025201 7.658907 33 H 3.419681 3.788546 5.521286 6.298179 6.993818 16 17 18 19 20 16 C 0.000000 17 H 1.096363 0.000000 18 H 1.096707 1.772582 0.000000 19 H 1.097872 1.770303 1.771931 0.000000 20 C 2.529079 2.766565 3.492293 2.806918 0.000000 21 H 2.770404 2.555346 3.773728 3.150500 1.096359 22 H 2.794867 3.123967 3.812633 2.625220 1.098322 23 H 3.492270 3.776172 4.347642 3.817005 1.094746 24 H 2.147664 2.502459 2.496651 3.071448 2.146412 25 H 2.667274 3.688035 2.450195 3.013901 3.488267 26 H 2.793879 3.799625 3.155338 2.616584 2.781071 27 H 4.373473 5.040934 4.224985 5.112203 4.278076 28 H 6.645455 7.257851 6.642963 7.314529 5.845970 29 C 8.688452 9.250416 9.102789 9.064618 6.864473 30 O 8.870892 9.296681 9.307939 9.365179 6.974736 31 H 9.338983 9.709481 9.863414 9.788751 7.268757 32 O 9.156887 9.739274 9.650642 9.406219 7.201394 33 H 8.453309 9.065291 8.624077 8.986739 7.130769 21 22 23 24 25 21 H 0.000000 22 H 1.770621 0.000000 23 H 1.772105 1.772007 0.000000 24 H 2.490728 3.069872 2.503684 0.000000 25 H 4.321574 3.794083 3.828740 2.506391 0.000000 26 H 3.792944 2.611799 3.123665 3.056536 1.758856 27 H 4.945708 5.036887 4.058590 2.720997 2.593672 28 H 6.513009 6.578835 5.197674 4.780642 4.795852 29 C 7.535713 7.271438 5.838998 7.002215 7.205655 30 O 7.478136 7.526220 5.919274 7.013359 7.643350 31 H 7.707148 7.761489 6.183145 7.539516 8.293679 32 O 7.902215 7.445042 6.173104 7.647106 7.738612 33 H 7.821842 7.716850 6.243275 6.619578 6.635001 26 27 28 29 30 26 H 0.000000 27 H 3.759299 0.000000 28 H 5.519964 2.463840 0.000000 29 C 6.954373 5.698395 3.902018 0.000000 30 O 7.516082 5.870117 4.015269 1.355699 0.000000 31 H 8.010615 6.659587 4.945812 1.876644 0.976313 32 O 7.230763 6.554900 4.967307 1.212432 2.251335 33 H 6.903545 4.643262 2.327367 2.121994 2.416604 31 32 33 31 H 0.000000 32 O 2.276239 0.000000 33 H 3.366139 3.233662 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.833388 0.561340 0.348659 2 6 0 3.558044 1.541023 -0.591355 3 1 0 4.634188 1.556771 -0.386480 4 1 0 3.417914 1.249090 -1.635415 5 1 0 3.162457 2.551994 -0.454158 6 6 0 1.319658 0.573618 0.142404 7 6 0 0.475664 1.120297 1.115954 8 6 0 -0.902997 1.176423 0.917644 9 6 0 -1.487987 0.680381 -0.255462 10 6 0 -0.637673 0.132458 -1.225077 11 6 0 0.742608 0.078113 -1.033704 12 1 0 1.376092 -0.359658 -1.800401 13 1 0 -1.062964 -0.256965 -2.147427 14 6 0 -2.988806 0.726238 -0.451934 15 6 0 -3.779382 -0.346322 0.340449 16 6 0 -5.288333 -0.087408 0.225524 17 1 0 -5.860566 -0.818454 0.808734 18 1 0 -5.553200 0.913249 0.587875 19 1 0 -5.620540 -0.162999 -0.818147 20 6 0 -3.431426 -1.771164 -0.110777 21 1 0 -3.976137 -2.513581 0.484294 22 1 0 -3.705010 -1.924634 -1.163350 23 1 0 -2.361008 -1.977219 -0.009702 24 1 0 -3.496840 -0.247097 1.399198 25 1 0 -3.360010 1.716117 -0.152918 26 1 0 -3.223665 0.617568 -1.519730 27 1 0 -1.534646 1.615916 1.686957 28 1 0 0.902108 1.512940 2.036434 29 6 0 3.366160 -0.850902 0.147931 30 8 0 3.393744 -1.550512 1.308838 31 1 0 3.707897 -2.445313 1.076835 32 8 0 3.712155 -1.333237 -0.909250 33 1 0 3.033239 0.837701 1.389156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3564431 0.2538094 0.2417828 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.4015438347 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.18D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002042 -0.000551 -0.000566 Ang= -0.25 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) = -656.704403253 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0096 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 0.000203180 0.000179740 0.000175831 2 6 -0.000132248 -0.000021080 -0.000048811 3 1 0.000022669 0.000008269 0.000043441 4 1 0.000017194 -0.000039976 -0.000027858 5 1 -0.000013661 0.000021115 0.000042235 6 6 -0.000077111 0.000124644 -0.000107684 7 6 0.000064745 -0.000091762 -0.000011673 8 6 -0.000020545 -0.000022975 -0.000053010 9 6 -0.000044184 0.000041766 -0.000169952 10 6 0.000001473 -0.000001239 0.000020919 11 6 0.000000956 0.000015306 -0.000043006 12 1 0.000057267 -0.000019314 -0.000020891 13 1 0.000012404 -0.000002202 -0.000022291 14 6 0.000034870 -0.000025449 0.000094758 15 6 -0.000019701 -0.000001241 0.000024754 16 6 0.000034692 -0.000002747 0.000065134 17 1 0.000006387 0.000009176 -0.000004197 18 1 -0.000016843 0.000005328 -0.000006462 19 1 -0.000002364 0.000008903 -0.000013627 20 6 -0.000022376 0.000015829 0.000061080 21 1 0.000002963 0.000003663 -0.000001856 22 1 0.000016117 -0.000003346 0.000003801 23 1 0.000085741 0.000024503 0.000045831 24 1 0.000013081 -0.000012618 -0.000013248 25 1 -0.000034142 0.000009348 -0.000006912 26 1 -0.000000053 0.000024721 0.000006091 27 1 -0.000052815 -0.000061014 0.000007448 28 1 -0.000001000 -0.000010621 0.000019854 29 6 0.000124926 -0.000617477 0.000099575 30 8 -0.000045106 0.000181519 -0.000082525 31 1 -0.000082403 0.000017829 -0.000013361 32 8 -0.000068925 0.000181605 -0.000011337 33 1 -0.000065189 0.000059796 -0.000052054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617477 RMS 0.000088107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351367 RMS 0.000070911 Search for a local minimum. Step number 24 out of a maximum of 181 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 21 22 23 24 DE= -3.66D-06 DEPred=-5.63D-06 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.6657D+00 3.1091D-01 Trust test= 6.49D-01 RLast= 1.04D-01 DXMaxT set to 9.90D-01 ITU= 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 -1 0 -1 0 0 1 ITU= 0 0 0 0 Eigenvalues --- 0.00158 0.00196 0.00236 0.00244 0.00249 Eigenvalues --- 0.00322 0.00661 0.01241 0.01425 0.01760 Eigenvalues --- 0.01763 0.01767 0.01774 0.01779 0.01820 Eigenvalues --- 0.01896 0.02339 0.03391 0.03815 0.04169 Eigenvalues --- 0.04366 0.04721 0.04868 0.04981 0.05214 Eigenvalues --- 0.05361 0.05367 0.05443 0.05476 0.05491 Eigenvalues --- 0.05550 0.06284 0.09440 0.13160 0.15082 Eigenvalues --- 0.15433 0.15787 0.15920 0.15988 0.15993 Eigenvalues --- 0.15999 0.16004 0.16006 0.16015 0.16033 Eigenvalues --- 0.16062 0.16091 0.16622 0.16850 0.17057 Eigenvalues --- 0.17388 0.19653 0.21165 0.22334 0.23031 Eigenvalues --- 0.23808 0.24250 0.25059 0.26284 0.27028 Eigenvalues --- 0.28324 0.28380 0.28565 0.28639 0.29750 Eigenvalues --- 0.31686 0.32631 0.34633 0.34698 0.34747 Eigenvalues --- 0.34786 0.34804 0.34809 0.34811 0.34813 Eigenvalues --- 0.34813 0.34815 0.34816 0.34822 0.34841 Eigenvalues --- 0.34847 0.35048 0.35109 0.35612 0.36533 Eigenvalues --- 0.38394 0.40135 0.41265 0.41800 0.41990 Eigenvalues --- 0.42339 0.45984 0.79096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.02117943D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88478 0.21304 -0.11381 0.02344 -0.00745 Iteration 1 RMS(Cart)= 0.00694371 RMS(Int)= 0.00003889 Iteration 2 RMS(Cart)= 0.00005750 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90829 -0.00003 -0.00042 -0.00016 -0.00057 2.90772 R2 2.88706 -0.00001 0.00034 0.00007 0.00041 2.88747 R3 2.87746 -0.00002 -0.00010 -0.00020 -0.00029 2.87716 R4 2.06919 -0.00009 0.00007 -0.00025 -0.00018 2.06900 R5 2.07036 0.00004 -0.00003 0.00008 0.00005 2.07041 R6 2.06571 -0.00002 -0.00004 -0.00003 -0.00007 2.06564 R7 2.06782 0.00004 0.00000 0.00012 0.00011 2.06794 R8 2.64493 0.00003 -0.00008 -0.00001 -0.00009 2.64484 R9 2.64679 -0.00001 0.00003 -0.00006 -0.00002 2.64677 R10 2.63424 -0.00001 0.00001 -0.00002 -0.00001 2.63424 R11 2.05564 0.00002 -0.00002 0.00006 0.00004 2.05568 R12 2.64862 -0.00003 0.00002 -0.00005 -0.00003 2.64859 R13 2.05623 0.00007 -0.00002 0.00015 0.00013 2.05636 R14 2.64792 0.00004 0.00002 0.00001 0.00003 2.64795 R15 2.86165 -0.00017 0.00005 -0.00040 -0.00034 2.86131 R16 2.63531 0.00000 -0.00001 0.00004 0.00002 2.63533 R17 2.05559 0.00001 -0.00001 0.00001 0.00000 2.05560 R18 2.05344 0.00003 0.00008 0.00009 0.00016 2.05360 R19 2.92954 -0.00014 0.00013 -0.00034 -0.00021 2.92933 R20 2.07618 0.00001 -0.00005 0.00004 -0.00001 2.07616 R21 2.07626 0.00002 0.00000 0.00000 0.00000 2.07625 R22 2.90132 -0.00003 0.00000 -0.00001 -0.00002 2.90130 R23 2.89988 -0.00006 0.00010 -0.00024 -0.00014 2.89975 R24 2.07923 0.00001 0.00002 0.00001 0.00002 2.07926 R25 2.07183 -0.00001 -0.00001 0.00001 0.00000 2.07183 R26 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 R27 2.07468 0.00001 -0.00002 0.00003 0.00001 2.07469 R28 2.07182 0.00000 -0.00001 0.00000 0.00000 2.07182 R29 2.07553 -0.00001 0.00000 -0.00005 -0.00005 2.07548 R30 2.06877 0.00009 -0.00006 0.00021 0.00015 2.06892 R31 2.56190 -0.00022 0.00001 -0.00051 -0.00050 2.56140 R32 2.29116 0.00013 -0.00004 0.00028 0.00024 2.29140 R33 1.84496 -0.00003 0.00002 -0.00013 -0.00011 1.84486 A1 1.95947 0.00000 -0.00010 -0.00054 -0.00064 1.95883 A2 1.92317 0.00015 0.00123 0.00095 0.00218 1.92535 A3 1.91113 -0.00001 0.00063 0.00004 0.00066 1.91179 A4 1.91382 -0.00019 -0.00164 -0.00033 -0.00197 1.91185 A5 1.88294 0.00002 -0.00025 -0.00018 -0.00042 1.88252 A6 1.87077 0.00003 0.00013 0.00006 0.00018 1.87094 A7 1.93632 0.00003 0.00006 0.00018 0.00023 1.93655 A8 1.93159 -0.00007 0.00004 -0.00038 -0.00034 1.93125 A9 1.91912 0.00004 0.00002 0.00010 0.00011 1.91923 A10 1.88427 0.00001 -0.00023 0.00009 -0.00014 1.88413 A11 1.89481 -0.00003 0.00006 -0.00005 0.00001 1.89482 A12 1.89668 0.00002 0.00005 0.00007 0.00012 1.89680 A13 2.10215 -0.00011 0.00045 -0.00018 0.00027 2.10242 A14 2.11616 0.00003 -0.00052 -0.00008 -0.00060 2.11556 A15 2.06442 0.00008 0.00008 0.00029 0.00037 2.06478 A16 2.10965 -0.00004 -0.00012 -0.00014 -0.00026 2.10940 A17 2.08653 0.00003 0.00001 0.00005 0.00006 2.08659 A18 2.08698 0.00001 0.00011 0.00008 0.00020 2.08717 A19 2.11485 -0.00003 0.00008 -0.00011 -0.00003 2.11482 A20 2.08266 0.00004 0.00000 0.00020 0.00019 2.08285 A21 2.08567 -0.00001 -0.00008 -0.00009 -0.00017 2.08550 A22 2.05363 0.00007 0.00002 0.00022 0.00024 2.05387 A23 2.10776 -0.00018 0.00000 -0.00064 -0.00064 2.10712 A24 2.12174 0.00011 -0.00003 0.00041 0.00039 2.12213 A25 2.11871 -0.00003 -0.00010 -0.00009 -0.00019 2.11853 A26 2.08229 0.00002 0.00001 0.00004 0.00006 2.08234 A27 2.08218 0.00000 0.00009 0.00005 0.00013 2.08231 A28 2.10508 -0.00005 0.00004 -0.00018 -0.00014 2.10494 A29 2.08841 -0.00001 0.00002 -0.00013 -0.00011 2.08830 A30 2.08966 0.00007 -0.00005 0.00031 0.00026 2.08991 A31 2.00221 -0.00035 0.00010 -0.00105 -0.00096 2.00125 A32 1.90374 0.00016 -0.00033 0.00092 0.00059 1.90433 A33 1.91235 0.00006 0.00020 -0.00015 0.00005 1.91240 A34 1.88804 0.00006 -0.00013 0.00027 0.00014 1.88817 A35 1.89580 0.00014 0.00004 0.00014 0.00018 1.89598 A36 1.85605 -0.00005 0.00013 -0.00006 0.00007 1.85611 A37 1.92439 0.00003 -0.00013 0.00024 0.00011 1.92450 A38 1.95678 -0.00015 0.00026 -0.00063 -0.00037 1.95641 A39 1.87391 0.00004 -0.00010 0.00006 -0.00005 1.87386 A40 1.93631 0.00012 -0.00021 0.00054 0.00033 1.93664 A41 1.88515 -0.00003 0.00005 0.00013 0.00018 1.88533 A42 1.88436 -0.00002 0.00014 -0.00034 -0.00020 1.88417 A43 1.93983 -0.00001 -0.00003 0.00005 0.00001 1.93984 A44 1.94604 0.00003 -0.00004 0.00024 0.00020 1.94625 A45 1.93579 -0.00001 -0.00001 -0.00017 -0.00019 1.93561 A46 1.88240 0.00000 0.00000 -0.00001 -0.00001 1.88239 A47 1.87742 0.00000 0.00004 -0.00010 -0.00006 1.87736 A48 1.87951 -0.00001 0.00005 -0.00002 0.00003 1.87954 A49 1.93531 0.00002 -0.00007 0.00004 -0.00003 1.93529 A50 1.93377 0.00002 -0.00002 0.00007 0.00004 1.93381 A51 1.94908 -0.00006 0.00016 -0.00031 -0.00015 1.94893 A52 1.87736 0.00000 -0.00002 0.00007 0.00004 1.87740 A53 1.88412 0.00002 -0.00007 0.00024 0.00017 1.88430 A54 1.88151 0.00001 0.00002 -0.00009 -0.00007 1.88144 A55 1.95288 0.00029 0.00008 0.00074 0.00081 1.95369 A56 2.19415 -0.00031 -0.00010 -0.00089 -0.00100 2.19316 A57 2.13597 0.00003 0.00000 0.00012 0.00012 2.13609 A58 1.85045 -0.00007 0.00017 -0.00050 -0.00034 1.85012 D1 3.08525 0.00004 -0.00041 -0.00119 -0.00161 3.08364 D2 -1.10666 0.00003 -0.00063 -0.00122 -0.00185 -1.10851 D3 0.98895 0.00004 -0.00053 -0.00131 -0.00184 0.98710 D4 -1.05929 -0.00009 -0.00170 -0.00131 -0.00302 -1.06231 D5 1.03198 -0.00010 -0.00192 -0.00134 -0.00326 1.02872 D6 3.12759 -0.00009 -0.00182 -0.00143 -0.00325 3.12434 D7 0.99425 0.00003 -0.00046 -0.00065 -0.00111 0.99314 D8 3.08552 0.00002 -0.00068 -0.00067 -0.00135 3.08417 D9 -1.10205 0.00003 -0.00058 -0.00077 -0.00135 -1.10340 D10 -1.91355 0.00001 0.00146 0.00065 0.00211 -1.91143 D11 1.19514 0.00004 0.00192 0.00148 0.00341 1.19854 D12 2.22571 -0.00005 0.00114 0.00004 0.00118 2.22688 D13 -0.94879 -0.00002 0.00160 0.00087 0.00247 -0.94632 D14 0.19379 0.00001 0.00202 0.00024 0.00226 0.19605 D15 -2.98071 0.00004 0.00248 0.00107 0.00355 -2.97716 D16 2.53051 0.00013 0.01934 0.00107 0.02042 2.55093 D17 -0.63125 0.00002 0.01798 -0.00089 0.01709 -0.61416 D18 -1.58740 0.00011 0.01893 0.00081 0.01974 -1.56766 D19 1.53403 -0.00001 0.01757 -0.00116 0.01641 1.55044 D20 0.45218 0.00004 0.01783 0.00046 0.01830 0.47048 D21 -2.70957 -0.00007 0.01648 -0.00151 0.01497 -2.69460 D22 3.10413 -0.00001 0.00000 -0.00005 -0.00005 3.10408 D23 -0.02982 0.00001 0.00020 0.00016 0.00036 -0.02946 D24 -0.00551 -0.00003 -0.00044 -0.00086 -0.00129 -0.00680 D25 -3.13947 -0.00002 -0.00024 -0.00064 -0.00088 -3.14035 D26 -3.10780 0.00001 -0.00007 0.00025 0.00017 -3.10763 D27 0.04220 0.00002 -0.00058 0.00020 -0.00038 0.04181 D28 0.00158 0.00003 0.00038 0.00106 0.00144 0.00302 D29 -3.13161 0.00004 -0.00012 0.00100 0.00088 -3.13073 D30 0.00777 0.00001 0.00033 -0.00028 0.00006 0.00783 D31 -3.13084 0.00000 0.00027 0.00026 0.00052 -3.13032 D32 -3.14146 -0.00001 0.00014 -0.00049 -0.00036 3.14137 D33 0.00311 -0.00001 0.00007 0.00004 0.00011 0.00322 D34 -0.00576 0.00002 -0.00016 0.00118 0.00102 -0.00474 D35 3.12468 0.00000 -0.00072 0.00079 0.00007 3.12475 D36 3.13285 0.00003 -0.00009 0.00065 0.00056 3.13340 D37 -0.01990 0.00000 -0.00065 0.00026 -0.00040 -0.02029 D38 0.00182 -0.00003 0.00011 -0.00098 -0.00087 0.00094 D39 -3.13764 -0.00003 -0.00002 -0.00092 -0.00094 -3.13858 D40 -3.12853 0.00000 0.00068 -0.00058 0.00010 -3.12843 D41 0.01520 0.00000 0.00055 -0.00052 0.00003 0.01523 D42 -1.33282 0.00005 -0.00260 0.00136 -0.00123 -1.33405 D43 0.78782 0.00001 -0.00295 0.00168 -0.00127 0.78655 D44 2.81303 0.00007 -0.00287 0.00205 -0.00083 2.81221 D45 1.79718 0.00002 -0.00318 0.00096 -0.00222 1.79496 D46 -2.36536 -0.00002 -0.00353 0.00127 -0.00226 -2.36762 D47 -0.34015 0.00004 -0.00346 0.00164 -0.00182 -0.34197 D48 0.00021 0.00000 -0.00022 -0.00014 -0.00036 -0.00015 D49 3.13339 -0.00001 0.00028 -0.00009 0.00020 3.13359 D50 3.13967 0.00000 -0.00010 -0.00019 -0.00029 3.13937 D51 -0.01034 -0.00001 0.00041 -0.00014 0.00027 -0.01007 D52 3.00373 0.00003 -0.00212 0.00334 0.00122 3.00495 D53 -1.11277 0.00011 -0.00230 0.00377 0.00147 -1.11130 D54 0.95406 0.00003 -0.00204 0.00303 0.00098 0.95504 D55 0.87453 0.00001 -0.00166 0.00266 0.00100 0.87553 D56 3.04122 0.00009 -0.00184 0.00309 0.00125 3.04247 D57 -1.17514 0.00001 -0.00158 0.00235 0.00076 -1.17437 D58 -1.13321 -0.00003 -0.00176 0.00252 0.00076 -1.13245 D59 1.03348 0.00004 -0.00194 0.00294 0.00100 1.03448 D60 3.10031 -0.00004 -0.00168 0.00220 0.00052 3.10083 D61 -3.10835 -0.00005 -0.00019 0.00110 0.00091 -3.10744 D62 -1.00742 -0.00004 -0.00024 0.00129 0.00105 -1.00638 D63 1.08709 -0.00004 -0.00021 0.00131 0.00109 1.08818 D64 0.99639 0.00003 -0.00028 0.00135 0.00107 0.99746 D65 3.09731 0.00004 -0.00033 0.00154 0.00121 3.09852 D66 -1.09136 0.00004 -0.00030 0.00156 0.00126 -1.09011 D67 -1.06565 0.00000 -0.00036 0.00137 0.00101 -1.06464 D68 1.03527 0.00001 -0.00041 0.00156 0.00115 1.03643 D69 3.12979 0.00001 -0.00038 0.00158 0.00120 3.13098 D70 3.10884 -0.00003 -0.00002 0.00034 0.00032 3.10916 D71 -1.09096 -0.00001 -0.00011 0.00050 0.00039 -1.09057 D72 1.00675 -0.00003 0.00000 0.00022 0.00022 1.00697 D73 -1.01431 -0.00001 -0.00016 0.00060 0.00043 -1.01387 D74 1.06908 0.00001 -0.00025 0.00075 0.00050 1.06958 D75 -3.11639 0.00000 -0.00014 0.00047 0.00034 -3.11606 D76 1.04821 0.00002 -0.00014 0.00086 0.00072 1.04893 D77 3.13160 0.00003 -0.00023 0.00101 0.00079 3.13238 D78 -1.05388 0.00002 -0.00011 0.00073 0.00062 -1.05326 D79 3.09893 -0.00012 -0.00284 -0.00225 -0.00509 3.09384 D80 -0.02328 -0.00001 -0.00153 -0.00034 -0.00187 -0.02515 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.049285 0.001800 NO RMS Displacement 0.006942 0.001200 NO Predicted change in Energy=-4.158045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114655 0.340485 0.467495 2 6 0 0.105354 1.685761 1.181238 3 1 0 1.139473 1.779358 1.530814 4 1 0 -0.098114 2.519306 0.504003 5 1 0 -0.562679 1.764402 2.044402 6 6 0 -1.568151 0.144245 0.039043 7 6 0 -2.376582 -0.799198 0.683411 8 6 0 -3.715925 -0.954064 0.329363 9 6 0 -4.292050 -0.179035 -0.686423 10 6 0 -3.476259 0.761147 -1.329850 11 6 0 -2.136985 0.923237 -0.976492 12 1 0 -1.526523 1.655358 -1.498311 13 1 0 -3.896923 1.378862 -2.120243 14 6 0 -5.742153 -0.370648 -1.077703 15 6 0 -6.017978 -1.626455 -1.943610 16 6 0 -7.529625 -1.830764 -2.117789 17 1 0 -7.741987 -2.735443 -2.699572 18 1 0 -8.036625 -1.926623 -1.150043 19 1 0 -7.981018 -0.982135 -2.648268 20 6 0 -5.313245 -1.555091 -3.304817 21 1 0 -5.494533 -2.466234 -3.887013 22 1 0 -5.686399 -0.706043 -3.893143 23 1 0 -4.230691 -1.435215 -3.193707 24 1 0 -5.617571 -2.494930 -1.399480 25 1 0 -6.354008 -0.440395 -0.167858 26 1 0 -6.096800 0.515621 -1.621679 27 1 0 -4.324664 -1.687843 0.853897 28 1 0 -1.955944 -1.414319 1.475903 29 6 0 0.793940 0.232976 -0.749466 30 8 0 1.203543 -1.041043 -0.964660 31 1 0 1.738097 -1.017612 -1.781224 32 8 0 1.113177 1.149437 -1.476435 33 1 0 0.150089 -0.479800 1.142613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538701 0.000000 3 H 2.184912 1.095612 0.000000 4 H 2.179190 1.093089 1.770166 0.000000 5 H 2.171383 1.094306 1.778010 1.777225 0.000000 6 C 1.527982 2.545879 3.497171 2.831627 2.767191 7 C 2.542009 3.547232 4.441811 4.029401 3.422658 8 C 3.829371 4.721921 5.699998 5.018302 4.502708 9 C 4.364866 5.128624 6.184892 5.127110 5.014235 10 C 3.835073 4.470842 5.524956 4.226820 4.569578 11 C 2.552355 3.203955 4.213633 2.982666 3.508817 12 H 2.754388 3.137503 4.037141 2.606917 3.673105 13 H 4.698954 5.197325 6.233451 4.755863 5.348841 14 C 5.878952 6.597345 7.667050 6.535197 6.413496 15 C 6.673193 7.630901 8.654496 7.630396 7.560585 16 C 8.147379 9.030085 10.074649 9.001347 8.876226 17 H 8.812936 9.807573 10.824044 9.813464 9.710631 18 H 8.397250 9.207389 10.252905 9.247816 8.926814 19 H 8.563701 9.336606 10.405476 9.183523 9.197629 20 C 6.696931 7.745258 8.725792 7.635798 7.886765 21 H 7.468768 8.618873 9.559704 8.559087 8.797906 22 H 7.152252 8.063155 9.065818 7.808118 8.222533 23 H 5.787855 6.905210 7.841763 6.810984 7.150501 24 H 6.465853 7.542556 8.515504 7.696117 7.453467 25 H 6.320045 6.932817 7.997815 6.953232 6.579872 26 H 6.338878 6.905960 7.993678 6.672145 6.754709 27 H 4.689093 5.577940 6.506650 5.973797 5.242883 28 H 2.736159 3.734471 4.447943 4.457525 3.516909 29 C 1.522529 2.512438 2.776754 2.755766 3.462857 30 O 2.386908 3.639554 3.766451 4.065387 4.477111 31 H 3.214631 4.330156 4.376184 4.593879 5.260094 32 O 2.437383 2.892503 3.072627 2.695534 3.947527 33 H 1.094870 2.166367 2.496673 3.076372 2.521449 6 7 8 9 10 6 C 0.000000 7 C 1.399591 0.000000 8 C 2.429713 1.393978 0.000000 9 C 2.837329 2.435172 1.401574 0.000000 10 C 2.428026 2.774379 2.398410 1.401233 0.000000 11 C 1.400611 2.404051 2.778950 2.437919 1.394557 12 H 2.156073 3.392248 3.865611 3.416474 2.151619 13 H 3.407342 3.862105 3.387605 2.153835 1.087774 14 C 4.351382 3.822596 2.534917 1.514138 2.545351 15 C 5.183364 4.565672 3.304234 2.579607 3.540859 16 C 6.640163 5.955225 4.615350 3.906266 4.875308 17 H 7.342266 6.631832 5.343868 4.742369 5.683196 18 H 6.895185 6.055471 4.669363 4.158227 5.296543 19 H 7.043809 6.522519 5.201739 4.254679 5.007007 20 C 5.300460 5.010122 4.014963 3.129275 3.555274 21 H 6.135552 5.778357 4.819536 4.113518 4.585685 22 H 5.757173 5.648753 4.666244 3.536241 3.688880 23 H 4.475991 4.344455 3.592842 2.805037 2.977774 24 H 5.043055 4.209270 2.996569 2.762034 3.897705 25 H 4.825872 4.083297 2.733233 2.142169 3.327967 26 H 4.837828 4.569705 3.411026 2.148109 2.648147 27 H 3.408650 2.147971 1.088177 2.156420 3.389113 28 H 2.155011 1.087820 2.150330 3.414523 3.862156 29 C 2.491805 3.629150 4.786629 5.103041 4.341706 30 O 3.177202 3.948660 5.087556 5.569741 5.028100 31 H 3.948995 4.801324 5.848502 6.185829 5.527860 32 O 3.239846 4.543184 5.568289 5.621871 4.608164 33 H 2.135333 2.587846 3.978991 4.813359 4.561076 11 12 13 14 15 11 C 0.000000 12 H 1.086720 0.000000 13 H 2.147823 2.466181 0.000000 14 C 3.831659 4.696077 2.748189 0.000000 15 C 4.743243 5.580480 3.682662 1.550137 0.000000 16 C 6.161789 6.969507 4.847496 2.531556 1.535303 17 H 6.911656 7.704165 5.661063 3.496005 2.184843 18 H 6.554202 7.438636 5.385596 2.773246 2.189699 19 H 6.370087 7.066773 4.746888 2.802340 2.182938 20 C 4.653153 5.282964 3.466592 2.558692 1.534480 21 H 5.588629 6.199881 4.523118 3.513548 2.180835 22 H 4.874397 5.349393 3.269897 2.835895 2.181234 23 H 3.855120 4.442808 3.030306 2.809856 2.189455 24 H 4.896658 5.828493 4.299580 2.152124 1.100297 25 H 4.505182 5.428342 3.627501 1.098658 2.161700 26 H 4.032686 4.711863 2.415204 1.098707 2.167566 27 H 3.867039 4.953732 4.293384 2.734110 3.270646 28 H 3.392813 4.295726 4.949901 4.684605 5.313961 29 C 3.019656 2.822851 5.019590 6.572109 7.161404 30 O 3.875262 3.874096 5.762470 6.978889 7.311048 31 H 4.408032 4.228777 6.132820 7.541064 7.781630 32 O 3.296159 2.687834 5.056504 7.033149 7.666629 33 H 3.419038 3.787400 5.520793 6.297636 6.991755 16 17 18 19 20 16 C 0.000000 17 H 1.096363 0.000000 18 H 1.096710 1.772581 0.000000 19 H 1.097878 1.770270 1.771956 0.000000 20 C 2.529302 2.767371 3.492547 2.806484 0.000000 21 H 2.770483 2.556079 3.774178 3.149547 1.096357 22 H 2.795417 3.125463 3.812870 2.625113 1.098296 23 H 3.492423 3.776766 4.347778 3.816771 1.094823 24 H 2.147798 2.502245 2.497401 3.071466 2.146211 25 H 2.667852 3.688266 2.450461 3.015474 3.488015 26 H 2.793677 3.799725 3.154348 2.616761 2.781144 27 H 4.372999 5.040109 4.225097 5.111958 4.276659 28 H 6.644845 7.256600 6.643246 7.314170 5.843506 29 C 8.684070 9.245349 9.099627 9.059903 6.857457 30 O 8.844296 9.268409 9.284358 9.337782 6.943277 31 H 9.309413 9.678136 9.837169 9.757778 7.234062 32 O 9.164658 9.746912 9.658548 9.413882 7.208075 33 H 8.451824 9.062845 8.623911 8.985434 7.126282 21 22 23 24 25 21 H 0.000000 22 H 1.770628 0.000000 23 H 1.772278 1.772001 0.000000 24 H 2.490740 3.069725 2.503134 0.000000 25 H 4.321440 3.793945 3.828042 2.506062 0.000000 26 H 3.792878 2.611597 3.124004 3.056542 1.758897 27 H 4.944766 5.035140 4.056569 2.720424 2.591977 28 H 6.510684 6.576063 5.194244 4.779441 4.795147 29 C 7.528269 7.263557 5.831304 6.997962 7.203114 30 O 7.445504 7.493967 5.886843 6.987879 7.623139 31 H 7.670971 7.725311 6.147840 7.512260 8.271535 32 O 7.908590 7.451008 6.179513 7.654430 7.745888 33 H 7.816957 7.711978 6.237606 6.617317 6.634920 26 27 28 29 30 26 H 0.000000 27 H 3.758217 0.000000 28 H 5.519634 2.464252 0.000000 29 C 6.951471 5.697405 3.902270 0.000000 30 O 7.493322 5.855473 4.009743 1.355437 0.000000 31 H 7.985103 6.644557 4.940870 1.876147 0.976255 32 O 7.239240 6.561304 4.970779 1.212557 2.251284 33 H 6.903317 4.643935 2.328043 2.121923 2.421850 31 32 33 31 H 0.000000 32 O 2.275856 0.000000 33 H 3.370435 3.231309 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.834426 0.561431 0.350913 2 6 0 3.558630 1.542370 -0.587642 3 1 0 4.634607 1.559545 -0.381860 4 1 0 3.419924 1.250422 -1.631850 5 1 0 3.161508 2.552816 -0.450528 6 6 0 1.320574 0.574213 0.143982 7 6 0 0.476130 1.121855 1.116534 8 6 0 -0.902332 1.178164 0.916921 9 6 0 -1.486330 0.681334 -0.256329 10 6 0 -0.635613 0.131231 -1.224379 11 6 0 0.744479 0.076516 -1.031655 12 1 0 1.378729 -0.362731 -1.796998 13 1 0 -1.060402 -0.259607 -2.146361 14 6 0 -2.986868 0.727880 -0.453393 15 6 0 -3.776885 -0.345166 0.338674 16 6 0 -5.286029 -0.087860 0.222773 17 1 0 -5.857824 -0.818796 0.806551 18 1 0 -5.552233 0.912963 0.583689 19 1 0 -5.617534 -0.165191 -0.820999 20 6 0 -3.426659 -1.769519 -0.112091 21 1 0 -3.971139 -2.512573 0.482393 22 1 0 -3.698763 -1.923378 -1.164964 23 1 0 -2.355988 -1.974067 -0.009813 24 1 0 -3.494920 -0.245530 1.397551 25 1 0 -3.358406 1.717574 -0.154201 26 1 0 -3.221391 0.619375 -1.521280 27 1 0 -1.534742 1.618807 1.685049 28 1 0 0.902067 1.515376 2.036899 29 6 0 3.364071 -0.851686 0.149236 30 8 0 3.367409 -1.560898 1.304319 31 1 0 3.677132 -2.456425 1.069419 32 8 0 3.723896 -1.327772 -0.906303 33 1 0 3.033379 0.836207 1.391901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3562302 0.2542501 0.2420774 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.6795551199 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.18D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000526 0.000387 0.000199 Ang= -0.08 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) = -656.704408844 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0096 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 0.000015910 0.000052033 0.000153382 2 6 0.000002258 -0.000023451 -0.000061648 3 1 0.000004997 0.000004674 0.000015294 4 1 0.000010912 -0.000003563 -0.000008869 5 1 0.000011680 0.000001181 0.000001067 6 6 0.000040996 0.000018795 -0.000165915 7 6 0.000023341 -0.000048116 0.000017398 8 6 -0.000005477 0.000001693 0.000012672 9 6 -0.000006965 0.000016846 -0.000094042 10 6 -0.000011193 0.000006366 0.000038860 11 6 -0.000043458 0.000031626 0.000027068 12 1 0.000004764 -0.000021688 -0.000005164 13 1 0.000009800 0.000003417 -0.000013406 14 6 0.000014741 0.000005241 0.000020855 15 6 -0.000051311 -0.000020859 0.000035224 16 6 0.000045074 -0.000000446 0.000016608 17 1 0.000005990 0.000007246 -0.000005034 18 1 -0.000000055 0.000005082 -0.000003391 19 1 -0.000013941 0.000008036 -0.000005957 20 6 -0.000000338 -0.000012940 0.000022174 21 1 0.000015740 0.000005594 -0.000010630 22 1 0.000003273 0.000006229 -0.000010512 23 1 0.000024566 -0.000001916 0.000024775 24 1 -0.000008610 -0.000008190 -0.000003829 25 1 0.000000727 0.000020871 0.000006056 26 1 -0.000019076 0.000018477 -0.000003857 27 1 -0.000012509 -0.000035372 -0.000012366 28 1 -0.000010261 -0.000000793 0.000004791 29 6 0.000008303 -0.000151577 -0.000025330 30 8 -0.000043245 0.000084396 -0.000001114 31 1 0.000003082 0.000004787 0.000001200 32 8 0.000010325 0.000044976 0.000000674 33 1 -0.000030041 -0.000018656 0.000032969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165915 RMS 0.000036246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136536 RMS 0.000027090 Search for a local minimum. Step number 25 out of a maximum of 181 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 21 22 23 24 25 DE= -5.59D-06 DEPred=-4.16D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 1.6657D+00 1.3773D-01 Trust test= 1.34D+00 RLast= 4.59D-02 DXMaxT set to 9.90D-01 ITU= 1 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 -1 0 -1 0 0 ITU= 1 0 0 0 0 Eigenvalues --- 0.00161 0.00182 0.00230 0.00239 0.00246 Eigenvalues --- 0.00329 0.00572 0.01249 0.01443 0.01760 Eigenvalues --- 0.01764 0.01764 0.01772 0.01793 0.01817 Eigenvalues --- 0.01900 0.02341 0.03383 0.03858 0.04149 Eigenvalues --- 0.04608 0.04727 0.04906 0.04972 0.05219 Eigenvalues --- 0.05361 0.05366 0.05442 0.05484 0.05492 Eigenvalues --- 0.05555 0.06292 0.09442 0.13137 0.15170 Eigenvalues --- 0.15548 0.15781 0.15924 0.15955 0.15988 Eigenvalues --- 0.15999 0.16001 0.16009 0.16012 0.16019 Eigenvalues --- 0.16055 0.16075 0.16652 0.16966 0.17043 Eigenvalues --- 0.18718 0.19266 0.20913 0.22108 0.23002 Eigenvalues --- 0.23389 0.23947 0.24489 0.26305 0.26933 Eigenvalues --- 0.28354 0.28455 0.28518 0.28592 0.29740 Eigenvalues --- 0.30918 0.32639 0.34609 0.34678 0.34743 Eigenvalues --- 0.34786 0.34793 0.34809 0.34812 0.34813 Eigenvalues --- 0.34813 0.34815 0.34819 0.34823 0.34837 Eigenvalues --- 0.34854 0.34963 0.35063 0.35385 0.36611 Eigenvalues --- 0.38418 0.40142 0.41225 0.41867 0.41956 Eigenvalues --- 0.42355 0.45938 0.79064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.94761237D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23303 -0.02743 -0.15645 -0.06445 0.01529 Iteration 1 RMS(Cart)= 0.00770930 RMS(Int)= 0.00001706 Iteration 2 RMS(Cart)= 0.00002679 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90772 -0.00004 -0.00018 -0.00008 -0.00026 2.90746 R2 2.88747 0.00002 0.00014 0.00024 0.00038 2.88784 R3 2.87716 0.00001 -0.00007 -0.00005 -0.00012 2.87705 R4 2.06900 0.00003 -0.00007 0.00008 0.00001 2.06902 R5 2.07041 0.00001 0.00000 0.00004 0.00004 2.07044 R6 2.06564 0.00000 -0.00001 0.00000 -0.00001 2.06563 R7 2.06794 -0.00001 0.00005 -0.00005 0.00000 2.06794 R8 2.64484 0.00004 -0.00007 0.00010 0.00003 2.64487 R9 2.64677 0.00000 0.00001 -0.00003 -0.00002 2.64675 R10 2.63424 0.00000 0.00001 0.00001 0.00001 2.63425 R11 2.05568 0.00000 0.00003 -0.00002 0.00001 2.05570 R12 2.64859 0.00001 -0.00005 0.00011 0.00006 2.64865 R13 2.05636 0.00002 0.00004 -0.00003 0.00001 2.05637 R14 2.64795 0.00000 0.00002 -0.00007 -0.00005 2.64790 R15 2.86131 -0.00004 -0.00013 0.00013 0.00000 2.86131 R16 2.63533 0.00000 0.00001 0.00001 0.00002 2.63535 R17 2.05560 0.00001 0.00000 0.00001 0.00002 2.05561 R18 2.05360 -0.00001 0.00004 -0.00006 -0.00001 2.05359 R19 2.92933 -0.00002 -0.00013 0.00016 0.00003 2.92936 R20 2.07616 0.00000 -0.00003 0.00001 -0.00002 2.07614 R21 2.07625 0.00002 0.00003 0.00002 0.00005 2.07631 R22 2.90130 -0.00004 -0.00001 -0.00012 -0.00013 2.90117 R23 2.89975 0.00000 -0.00006 0.00011 0.00005 2.89980 R24 2.07926 0.00000 0.00001 0.00001 0.00002 2.07928 R25 2.07183 0.00000 0.00000 -0.00001 -0.00001 2.07182 R26 2.07248 0.00000 0.00000 -0.00002 -0.00002 2.07247 R27 2.07469 0.00001 0.00001 0.00003 0.00003 2.07472 R28 2.07182 0.00000 0.00000 -0.00001 0.00000 2.07181 R29 2.07548 0.00001 -0.00003 0.00002 -0.00001 2.07547 R30 2.06892 0.00003 0.00004 -0.00006 -0.00001 2.06890 R31 2.56140 -0.00010 -0.00013 -0.00009 -0.00022 2.56119 R32 2.29140 0.00004 0.00008 0.00007 0.00015 2.29155 R33 1.84486 0.00000 -0.00003 0.00006 0.00003 1.84488 A1 1.95883 0.00007 -0.00038 0.00004 -0.00034 1.95849 A2 1.92535 -0.00005 0.00094 -0.00066 0.00028 1.92563 A3 1.91179 0.00001 0.00018 0.00036 0.00054 1.91233 A4 1.91185 -0.00004 -0.00038 -0.00032 -0.00069 1.91115 A5 1.88252 -0.00003 -0.00020 -0.00015 -0.00034 1.88217 A6 1.87094 0.00004 -0.00018 0.00078 0.00059 1.87154 A7 1.93655 0.00001 0.00008 0.00010 0.00018 1.93673 A8 1.93125 -0.00001 -0.00017 -0.00003 -0.00021 1.93104 A9 1.91923 0.00001 0.00013 -0.00014 -0.00001 1.91922 A10 1.88413 0.00000 -0.00001 0.00002 0.00001 1.88414 A11 1.89482 -0.00001 0.00001 -0.00008 -0.00007 1.89475 A12 1.89680 0.00001 -0.00004 0.00013 0.00010 1.89690 A13 2.10242 -0.00010 -0.00010 -0.00043 -0.00053 2.10189 A14 2.11556 0.00010 -0.00002 0.00044 0.00042 2.11598 A15 2.06478 0.00000 0.00011 -0.00002 0.00008 2.06487 A16 2.10940 0.00000 -0.00007 0.00000 -0.00006 2.10933 A17 2.08659 0.00001 0.00005 0.00000 0.00005 2.08663 A18 2.08717 -0.00001 0.00002 -0.00001 0.00002 2.08719 A19 2.11482 -0.00001 0.00000 -0.00002 -0.00002 2.11481 A20 2.08285 0.00001 0.00005 0.00001 0.00006 2.08291 A21 2.08550 0.00000 -0.00005 0.00001 -0.00004 2.08546 A22 2.05387 0.00001 0.00006 -0.00002 0.00005 2.05392 A23 2.10712 -0.00006 -0.00009 -0.00004 -0.00014 2.10699 A24 2.12213 0.00004 0.00003 0.00006 0.00009 2.12222 A25 2.11853 0.00000 -0.00005 0.00004 -0.00002 2.11851 A26 2.08234 0.00001 0.00004 -0.00001 0.00003 2.08238 A27 2.08231 -0.00001 0.00001 -0.00003 -0.00002 2.08229 A28 2.10494 0.00000 -0.00005 0.00002 -0.00003 2.10491 A29 2.08830 0.00000 -0.00005 -0.00003 -0.00008 2.08823 A30 2.08991 0.00001 0.00010 0.00000 0.00011 2.09002 A31 2.00125 -0.00014 -0.00016 -0.00008 -0.00024 2.00102 A32 1.90433 0.00005 0.00005 -0.00007 -0.00002 1.90431 A33 1.91240 0.00002 0.00011 0.00003 0.00014 1.91254 A34 1.88817 0.00003 -0.00005 0.00011 0.00006 1.88824 A35 1.89598 0.00006 0.00011 -0.00003 0.00008 1.89606 A36 1.85611 -0.00003 -0.00006 0.00004 -0.00002 1.85610 A37 1.92450 0.00002 -0.00006 0.00018 0.00012 1.92462 A38 1.95641 -0.00006 0.00005 -0.00015 -0.00009 1.95632 A39 1.87386 0.00002 -0.00003 0.00002 -0.00001 1.87385 A40 1.93664 0.00005 0.00002 0.00000 0.00002 1.93667 A41 1.88533 -0.00002 0.00003 0.00003 0.00007 1.88539 A42 1.88417 -0.00001 -0.00002 -0.00009 -0.00011 1.88405 A43 1.93984 -0.00001 -0.00002 -0.00003 -0.00005 1.93979 A44 1.94625 0.00000 0.00012 -0.00006 0.00006 1.94631 A45 1.93561 0.00002 -0.00010 0.00005 -0.00005 1.93555 A46 1.88239 0.00001 0.00000 0.00005 0.00005 1.88244 A47 1.87736 0.00000 -0.00002 -0.00002 -0.00003 1.87733 A48 1.87954 -0.00001 0.00002 0.00001 0.00003 1.87957 A49 1.93529 0.00003 -0.00005 0.00015 0.00010 1.93538 A50 1.93381 0.00001 -0.00001 0.00010 0.00009 1.93391 A51 1.94893 -0.00004 0.00003 -0.00019 -0.00016 1.94877 A52 1.87740 -0.00001 0.00000 0.00003 0.00003 1.87743 A53 1.88430 0.00000 0.00008 -0.00003 0.00005 1.88435 A54 1.88144 0.00001 -0.00005 -0.00006 -0.00011 1.88133 A55 1.95369 0.00005 0.00036 0.00020 0.00056 1.95425 A56 2.19316 -0.00005 -0.00027 -0.00023 -0.00050 2.19265 A57 2.13609 0.00000 -0.00011 0.00006 -0.00006 2.13603 A58 1.85012 -0.00001 -0.00009 0.00001 -0.00008 1.85003 D1 3.08364 0.00001 -0.00081 -0.00086 -0.00167 3.08197 D2 -1.10851 0.00001 -0.00088 -0.00079 -0.00167 -1.11018 D3 0.98710 0.00001 -0.00095 -0.00074 -0.00169 0.98542 D4 -1.06231 -0.00002 -0.00088 -0.00171 -0.00260 -1.06491 D5 1.02872 -0.00003 -0.00096 -0.00164 -0.00260 1.02612 D6 3.12434 -0.00002 -0.00103 -0.00159 -0.00262 3.12172 D7 0.99314 0.00000 -0.00044 -0.00094 -0.00138 0.99176 D8 3.08417 0.00000 -0.00052 -0.00087 -0.00138 3.08279 D9 -1.10340 0.00001 -0.00059 -0.00081 -0.00140 -1.10480 D10 -1.91143 -0.00003 0.00217 -0.00088 0.00129 -1.91015 D11 1.19854 -0.00004 0.00188 -0.00169 0.00019 1.19874 D12 2.22688 0.00001 0.00150 0.00016 0.00166 2.22855 D13 -0.94632 0.00000 0.00121 -0.00064 0.00057 -0.94575 D14 0.19605 0.00000 0.00203 -0.00051 0.00152 0.19757 D15 -2.97716 -0.00001 0.00174 -0.00132 0.00043 -2.97673 D16 2.55093 0.00001 0.00432 0.00118 0.00551 2.55643 D17 -0.61416 0.00000 0.00298 0.00230 0.00528 -0.60888 D18 -1.56766 0.00003 0.00422 0.00057 0.00479 -1.56287 D19 1.55044 0.00003 0.00288 0.00168 0.00456 1.55500 D20 0.47048 0.00000 0.00369 0.00066 0.00435 0.47483 D21 -2.69460 0.00000 0.00234 0.00177 0.00412 -2.69048 D22 3.10408 -0.00001 -0.00005 -0.00085 -0.00090 3.10318 D23 -0.02946 -0.00001 -0.00020 -0.00041 -0.00061 -0.03007 D24 -0.00680 0.00000 0.00023 -0.00007 0.00016 -0.00665 D25 -3.14035 0.00000 0.00008 0.00037 0.00045 -3.13989 D26 -3.10763 0.00001 0.00019 0.00059 0.00078 -3.10685 D27 0.04181 0.00002 -0.00002 0.00120 0.00118 0.04299 D28 0.00302 0.00000 -0.00010 -0.00020 -0.00030 0.00271 D29 -3.13073 0.00001 -0.00031 0.00040 0.00009 -3.13064 D30 0.00783 0.00000 -0.00010 0.00025 0.00015 0.00798 D31 -3.13032 -0.00001 0.00000 -0.00034 -0.00034 -3.13066 D32 3.14137 0.00000 0.00005 -0.00019 -0.00014 3.14123 D33 0.00322 -0.00002 0.00015 -0.00078 -0.00063 0.00259 D34 -0.00474 0.00000 -0.00016 -0.00015 -0.00031 -0.00506 D35 3.12475 -0.00001 0.00035 -0.00064 -0.00029 3.12446 D36 3.13340 0.00002 -0.00026 0.00044 0.00018 3.13358 D37 -0.02029 0.00001 0.00025 -0.00005 0.00020 -0.02009 D38 0.00094 0.00000 0.00029 -0.00013 0.00017 0.00111 D39 -3.13858 -0.00001 0.00022 -0.00040 -0.00018 -3.13876 D40 -3.12843 0.00000 -0.00022 0.00037 0.00014 -3.12829 D41 0.01523 0.00000 -0.00029 0.00009 -0.00020 0.01502 D42 -1.33405 0.00004 0.00324 0.00634 0.00957 -1.32448 D43 0.78655 0.00002 0.00311 0.00637 0.00948 0.79603 D44 2.81221 0.00004 0.00312 0.00640 0.00953 2.82173 D45 1.79496 0.00003 0.00377 0.00583 0.00960 1.80455 D46 -2.36762 0.00001 0.00364 0.00586 0.00950 -2.35812 D47 -0.34197 0.00003 0.00366 0.00589 0.00955 -0.33242 D48 -0.00015 0.00001 -0.00017 0.00031 0.00014 -0.00001 D49 3.13359 -0.00001 0.00004 -0.00030 -0.00026 3.13334 D50 3.13937 0.00001 -0.00009 0.00058 0.00049 3.13986 D51 -0.01007 0.00000 0.00012 -0.00003 0.00009 -0.00998 D52 3.00495 0.00001 -0.00058 0.00240 0.00181 3.00676 D53 -1.11130 0.00005 -0.00056 0.00243 0.00187 -1.10943 D54 0.95504 0.00001 -0.00057 0.00225 0.00167 0.95672 D55 0.87553 0.00001 -0.00051 0.00246 0.00195 0.87749 D56 3.04247 0.00005 -0.00049 0.00250 0.00201 3.04448 D57 -1.17437 0.00001 -0.00050 0.00231 0.00181 -1.17256 D58 -1.13245 0.00000 -0.00047 0.00237 0.00190 -1.13055 D59 1.03448 0.00003 -0.00045 0.00240 0.00195 1.03644 D60 3.10083 0.00000 -0.00046 0.00222 0.00176 3.10259 D61 -3.10744 -0.00002 0.00050 0.00015 0.00065 -3.10678 D62 -1.00638 -0.00002 0.00057 0.00015 0.00072 -1.00566 D63 1.08818 -0.00002 0.00061 0.00016 0.00076 1.08895 D64 0.99746 0.00001 0.00046 0.00020 0.00067 0.99812 D65 3.09852 0.00001 0.00052 0.00021 0.00073 3.09925 D66 -1.09011 0.00001 0.00057 0.00021 0.00078 -1.08933 D67 -1.06464 0.00000 0.00045 0.00029 0.00075 -1.06389 D68 1.03643 0.00000 0.00051 0.00030 0.00081 1.03724 D69 3.13098 0.00001 0.00056 0.00030 0.00086 3.13184 D70 3.10916 -0.00002 0.00095 -0.00018 0.00078 3.10993 D71 -1.09057 -0.00001 0.00091 0.00002 0.00093 -1.08964 D72 1.00697 -0.00001 0.00087 -0.00011 0.00075 1.00773 D73 -1.01387 0.00000 0.00093 -0.00005 0.00089 -1.01299 D74 1.06958 0.00001 0.00089 0.00016 0.00104 1.07063 D75 -3.11606 0.00001 0.00084 0.00002 0.00086 -3.11519 D76 1.04893 0.00000 0.00097 -0.00006 0.00091 1.04984 D77 3.13238 0.00001 0.00093 0.00014 0.00107 3.13345 D78 -1.05326 0.00001 0.00089 0.00000 0.00089 -1.05237 D79 3.09384 0.00000 -0.00108 0.00070 -0.00039 3.09345 D80 -0.02515 0.00000 0.00021 -0.00037 -0.00016 -0.02531 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.027559 0.001800 NO RMS Displacement 0.007711 0.001200 NO Predicted change in Energy=-1.490640D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114240 0.339217 0.466971 2 6 0 0.104443 1.681524 1.186389 3 1 0 1.137798 1.773740 1.538644 4 1 0 -0.097463 2.517606 0.511827 5 1 0 -0.565457 1.756905 2.048399 6 6 0 -1.567627 0.144330 0.036829 7 6 0 -2.376024 -0.801183 0.678230 8 6 0 -3.715474 -0.954623 0.323939 9 6 0 -4.291623 -0.176162 -0.689250 10 6 0 -3.475908 0.766186 -1.329539 11 6 0 -2.136565 0.926988 -0.975809 12 1 0 -1.525990 1.660677 -1.495274 13 1 0 -3.896553 1.386438 -2.117965 14 6 0 -5.741755 -0.366591 -1.081000 15 6 0 -6.019298 -1.626874 -1.939850 16 6 0 -7.531020 -1.827565 -2.116938 17 1 0 -7.744566 -2.735540 -2.693118 18 1 0 -8.041129 -1.915116 -1.150048 19 1 0 -7.978129 -0.981179 -2.654617 20 6 0 -5.310558 -1.566133 -3.299523 21 1 0 -5.493746 -2.479883 -3.877018 22 1 0 -5.678608 -0.718999 -3.893782 23 1 0 -4.227881 -1.449799 -3.185953 24 1 0 -5.623011 -2.493215 -1.389315 25 1 0 -6.354729 -0.429647 -0.171431 26 1 0 -6.093847 0.517304 -1.630524 27 1 0 -4.324200 -1.690279 0.845866 28 1 0 -1.955380 -1.418858 1.468740 29 6 0 0.794135 0.237486 -0.750572 30 8 0 1.199634 -1.036009 -0.975683 31 1 0 1.734021 -1.007886 -1.792225 32 8 0 1.116235 1.158554 -1.470549 33 1 0 0.150103 -0.484111 1.138543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538563 0.000000 3 H 2.184935 1.095632 0.000000 4 H 2.178916 1.093084 1.770186 0.000000 5 H 2.171256 1.094308 1.777980 1.777284 0.000000 6 C 1.528181 2.545638 3.497106 2.831863 2.766073 7 C 2.541811 3.546093 4.440437 4.029130 3.420428 8 C 3.829278 4.720685 5.698572 5.018136 4.499862 9 C 4.364973 5.127809 6.184193 5.127373 5.011565 10 C 3.835435 4.470644 5.525207 4.227528 4.567572 11 C 2.552820 3.204145 4.214370 2.983465 3.507560 12 H 2.754941 3.138482 4.038961 2.608347 3.672806 13 H 4.699411 5.197481 6.234219 4.756936 5.347153 14 C 5.879056 6.596504 7.666277 6.535574 6.410650 15 C 6.672931 7.630143 8.653792 7.632534 7.556486 16 C 8.147402 9.029174 10.073782 9.002705 8.872290 17 H 8.812614 9.806528 10.823022 9.815570 9.705857 18 H 8.398353 9.205711 10.251313 9.247307 8.921854 19 H 8.563207 9.336558 10.405439 9.185465 9.195824 20 C 6.694667 7.745511 8.726048 7.640660 7.884088 21 H 7.467037 8.619462 9.560339 8.564854 8.794826 22 H 7.148299 8.063147 9.065781 7.812438 8.220945 23 H 5.785022 6.905911 7.842419 6.817202 7.148059 24 H 6.466453 7.540984 8.514011 7.697685 7.447164 25 H 6.320000 6.929764 7.994825 6.950289 6.574521 26 H 6.339314 6.907186 7.994933 6.674391 6.755308 27 H 4.688942 5.576549 6.504828 5.973540 5.239972 28 H 2.735720 3.732957 4.445820 4.456825 3.514735 29 C 1.522467 2.512517 2.778253 2.754550 3.462855 30 O 2.387208 3.641290 3.770989 4.064890 4.478950 31 H 3.214766 4.331350 4.380367 4.592612 5.261375 32 O 2.437082 2.890768 3.071508 2.692564 3.945771 33 H 1.094876 2.166645 2.496700 3.076421 2.522304 6 7 8 9 10 6 C 0.000000 7 C 1.399605 0.000000 8 C 2.429687 1.393985 0.000000 9 C 2.837263 2.435195 1.401607 0.000000 10 C 2.428003 2.774442 2.398450 1.401207 0.000000 11 C 1.400600 2.404114 2.778986 2.437895 1.394568 12 H 2.156010 3.392260 3.865640 3.416486 2.151688 13 H 3.407325 3.862176 3.387662 2.153840 1.087783 14 C 4.351313 3.822553 2.534847 1.514138 2.545391 15 C 5.182837 4.561750 3.299131 2.579424 3.545145 16 C 6.639965 5.953186 4.612841 3.906292 4.877651 17 H 7.341719 6.627894 5.339277 4.742227 5.687080 18 H 6.896102 6.056143 4.669740 4.158737 5.297437 19 H 7.043095 6.521032 5.200263 4.254533 5.007906 20 C 5.297779 5.001916 4.005960 3.127903 3.561811 21 H 6.133441 5.769620 4.810063 4.112675 4.593287 22 H 5.752843 5.640666 4.658174 3.533755 3.692290 23 H 4.472642 4.333820 3.581495 2.803524 2.987027 24 H 5.043478 4.204836 2.990184 2.762502 3.903501 25 H 4.825884 4.085347 2.736175 2.142147 3.325483 26 H 4.837958 4.570664 3.412207 2.148232 2.646911 27 H 3.408669 2.148019 1.088184 2.156431 3.389131 28 H 2.155059 1.087828 2.150353 3.414564 3.862226 29 C 2.491305 3.629079 4.786677 5.102921 4.341427 30 O 3.174290 3.946632 5.084676 5.565545 5.023327 31 H 3.946381 4.799827 5.846194 6.181966 5.523112 32 O 3.240981 4.544633 5.570558 5.624662 4.611031 33 H 2.135254 2.587226 3.978398 4.812961 4.560989 11 12 13 14 15 11 C 0.000000 12 H 1.086713 0.000000 13 H 2.147830 2.466276 0.000000 14 C 3.831684 4.696180 2.748304 0.000000 15 C 4.746283 5.585289 3.690233 1.550151 0.000000 16 C 6.163594 6.972423 4.851718 2.531617 1.535233 17 H 6.914690 7.709231 5.668219 3.496012 2.184743 18 H 6.555287 7.439927 5.386523 2.773053 2.189674 19 H 6.370508 7.067785 4.748986 2.802742 2.182850 20 C 4.657203 5.290612 3.480397 2.558647 1.534507 21 H 5.594144 6.209672 4.538031 3.513577 2.180928 22 H 4.875439 5.353497 3.280565 2.835475 2.181320 23 H 3.861018 4.453501 3.048707 2.809979 2.189362 24 H 4.901437 5.835377 4.308514 2.152136 1.100308 25 H 4.503375 5.425747 3.623505 1.098649 2.161752 26 H 4.031944 4.710723 2.412694 1.098733 2.167658 27 H 3.867083 4.953768 4.293409 2.733940 3.261532 28 H 3.392881 4.295729 4.949979 4.684558 5.308219 29 C 3.019130 2.821885 5.019204 6.572058 7.163316 30 O 3.870864 3.869253 5.757098 6.974389 7.306964 31 H 4.403602 4.223397 6.127173 7.536864 7.779389 32 O 3.298348 2.689627 5.059557 7.036323 7.674287 33 H 3.419143 3.787664 5.520799 6.297156 6.988842 16 17 18 19 20 16 C 0.000000 17 H 1.096359 0.000000 18 H 1.096702 1.772600 0.000000 19 H 1.097896 1.770259 1.771987 0.000000 20 C 2.529289 2.767604 3.492571 2.806067 0.000000 21 H 2.770177 2.556007 3.774187 3.148418 1.096356 22 H 2.795983 3.126694 3.813172 2.625274 1.098290 23 H 3.492310 3.776651 4.347677 3.816580 1.094816 24 H 2.147795 2.501923 2.497747 3.071453 2.146159 25 H 2.668864 3.688861 2.451174 3.017587 3.488101 26 H 2.792934 3.799339 3.152687 2.616245 2.782051 27 H 4.368152 5.031489 4.224901 5.109541 4.262930 28 H 6.641679 7.250475 6.643844 7.312124 5.832259 29 C 8.685597 9.247799 9.102481 9.058872 6.856929 30 O 8.840438 9.264810 9.284123 9.330229 6.932811 31 H 9.306895 9.676777 9.838141 9.750400 7.225627 32 O 9.171136 9.755636 9.664754 9.417427 7.216144 33 H 8.450011 9.059600 8.624483 8.983502 7.119412 21 22 23 24 25 21 H 0.000000 22 H 1.770640 0.000000 23 H 1.772303 1.771919 0.000000 24 H 2.491094 3.069737 2.502601 0.000000 25 H 4.321589 3.794306 3.827732 2.505387 0.000000 26 H 3.793413 2.612126 3.125809 3.056647 1.758900 27 H 4.929193 5.024149 4.040134 2.706964 2.597524 28 H 6.497918 6.565735 5.179903 4.772236 4.798226 29 C 7.529688 7.258859 5.830837 7.003176 7.203244 30 O 7.436656 7.478369 5.874899 6.988778 7.621213 31 H 7.665099 7.710192 6.138570 7.516279 8.269776 32 O 7.919669 7.454338 6.189159 7.665471 7.747605 33 H 7.809737 7.704112 6.229010 6.614787 6.635649 26 27 28 29 30 26 H 0.000000 27 H 3.759998 0.000000 28 H 5.520967 2.464336 0.000000 29 C 6.949598 5.697565 3.902391 0.000000 30 O 7.485751 5.853107 4.009476 1.355321 0.000000 31 H 7.976707 6.642833 4.941100 1.876001 0.976269 32 O 7.240309 6.563533 4.971649 1.212635 2.251212 33 H 6.903440 4.643263 2.327196 2.122318 2.424058 31 32 33 31 H 0.000000 32 O 2.275653 0.000000 33 H 3.372319 3.230963 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.833854 0.559532 0.357143 2 6 0 3.557924 1.548800 -0.572506 3 1 0 4.633336 1.567507 -0.363822 4 1 0 3.422691 1.263595 -1.619025 5 1 0 3.157737 2.557212 -0.429449 6 6 0 1.320182 0.571825 0.147427 7 6 0 0.473828 1.112274 1.122360 8 6 0 -0.904300 1.169469 0.920654 9 6 0 -1.485990 0.680547 -0.257096 10 6 0 -0.633338 0.137816 -1.227564 11 6 0 0.746455 0.082413 -1.032825 12 1 0 1.382328 -0.351223 -1.800008 13 1 0 -1.056336 -0.246931 -2.152936 14 6 0 -2.986238 0.727654 -0.456222 15 6 0 -3.777724 -0.343051 0.337572 16 6 0 -5.286656 -0.086930 0.217289 17 1 0 -5.859365 -0.815804 0.802738 18 1 0 -5.554173 0.915214 0.573511 19 1 0 -5.615770 -0.168732 -0.826918 20 6 0 -3.425675 -1.768748 -0.107582 21 1 0 -3.971784 -2.510151 0.487467 22 1 0 -3.694217 -1.926057 -1.160853 23 1 0 -2.355256 -1.972499 -0.001230 24 1 0 -3.498227 -0.239807 1.396770 25 1 0 -3.357463 1.718295 -0.159826 26 1 0 -3.219606 0.616770 -1.524144 27 1 0 -1.538359 1.604128 1.690839 28 1 0 0.897991 1.499683 2.046140 29 6 0 3.364928 -0.851412 0.144765 30 8 0 3.361500 -1.572569 1.292291 31 1 0 3.672532 -2.465627 1.049789 32 8 0 3.731044 -1.316552 -0.913576 33 1 0 3.030085 0.826277 1.400740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575588 0.2542458 0.2420925 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.7271145116 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.18D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002504 0.000205 -0.000056 Ang= -0.29 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) = -656.704410239 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0096 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 -0.000130268 0.000014575 0.000000281 2 6 0.000034143 -0.000013042 -0.000017730 3 1 0.000000345 -0.000000583 -0.000008394 4 1 0.000012518 -0.000000136 0.000006218 5 1 0.000015041 0.000001819 0.000001593 6 6 0.000049909 0.000021471 -0.000023323 7 6 -0.000056599 -0.000030251 0.000000547 8 6 0.000019662 -0.000021504 -0.000000436 9 6 0.000008347 0.000020206 -0.000089197 10 6 -0.000013977 -0.000017350 0.000013512 11 6 0.000018158 -0.000005719 0.000039888 12 1 -0.000006241 -0.000003196 -0.000007062 13 1 0.000003185 -0.000001142 -0.000008341 14 6 0.000015263 -0.000013036 -0.000025615 15 6 -0.000027478 0.000003910 0.000034827 16 6 0.000031778 0.000002939 0.000012697 17 1 0.000000225 0.000004638 -0.000003392 18 1 -0.000005714 0.000004206 0.000000509 19 1 -0.000014616 0.000001420 0.000000909 20 6 0.000008365 0.000010716 0.000027084 21 1 0.000012989 0.000002867 -0.000004735 22 1 -0.000007480 0.000005080 -0.000006246 23 1 0.000032091 0.000000510 0.000021392 24 1 -0.000022361 -0.000008982 -0.000015497 25 1 -0.000031158 0.000011978 0.000017514 26 1 0.000008545 0.000004810 0.000013707 27 1 -0.000000292 -0.000016827 0.000003845 28 1 -0.000008505 -0.000000164 -0.000007796 29 6 0.000101101 0.000035287 -0.000043036 30 8 -0.000046967 0.000030689 0.000021399 31 1 -0.000003050 0.000001107 0.000018346 32 8 -0.000007041 -0.000036251 0.000002299 33 1 0.000010081 -0.000010042 0.000024231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130268 RMS 0.000026338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086414 RMS 0.000022590 Search for a local minimum. Step number 26 out of a maximum of 181 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 21 22 23 24 25 26 DE= -1.40D-06 DEPred=-1.49D-06 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 1.6657D+00 8.3638D-02 Trust test= 9.36D-01 RLast= 2.79D-02 DXMaxT set to 9.90D-01 ITU= 1 1 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 -1 0 -1 0 ITU= 0 1 0 0 0 0 Eigenvalues --- 0.00165 0.00207 0.00228 0.00241 0.00248 Eigenvalues --- 0.00334 0.00456 0.01274 0.01443 0.01756 Eigenvalues --- 0.01763 0.01769 0.01770 0.01798 0.01823 Eigenvalues --- 0.01903 0.02343 0.03375 0.03849 0.04133 Eigenvalues --- 0.04622 0.04736 0.04887 0.05038 0.05248 Eigenvalues --- 0.05362 0.05368 0.05441 0.05481 0.05500 Eigenvalues --- 0.05557 0.06301 0.09439 0.13071 0.15204 Eigenvalues --- 0.15556 0.15745 0.15845 0.15952 0.15989 Eigenvalues --- 0.16000 0.16003 0.16011 0.16018 0.16035 Eigenvalues --- 0.16055 0.16088 0.16755 0.16993 0.17074 Eigenvalues --- 0.18334 0.18964 0.20824 0.21988 0.22976 Eigenvalues --- 0.23178 0.24038 0.24762 0.26750 0.27451 Eigenvalues --- 0.28351 0.28437 0.28508 0.28711 0.29740 Eigenvalues --- 0.30906 0.32652 0.34548 0.34689 0.34752 Eigenvalues --- 0.34788 0.34792 0.34810 0.34812 0.34813 Eigenvalues --- 0.34814 0.34815 0.34818 0.34824 0.34849 Eigenvalues --- 0.34870 0.34929 0.35085 0.35493 0.36467 Eigenvalues --- 0.38455 0.40110 0.41173 0.41845 0.42056 Eigenvalues --- 0.42534 0.45977 0.79310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.97626440D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13327 0.02814 -0.17724 -0.04100 0.05683 Iteration 1 RMS(Cart)= 0.00229232 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90746 -0.00001 -0.00002 -0.00001 -0.00003 2.90743 R2 2.88784 -0.00001 -0.00006 -0.00003 -0.00009 2.88775 R3 2.87705 0.00003 0.00001 0.00012 0.00013 2.87718 R4 2.06902 0.00002 -0.00007 0.00007 0.00000 2.06902 R5 2.07044 0.00000 0.00004 -0.00004 0.00001 2.07045 R6 2.06563 -0.00001 0.00000 -0.00002 -0.00003 2.06560 R7 2.06794 -0.00001 0.00004 -0.00002 0.00002 2.06796 R8 2.64487 0.00005 0.00004 0.00006 0.00010 2.64497 R9 2.64675 -0.00003 -0.00004 -0.00004 -0.00008 2.64667 R10 2.63425 -0.00002 -0.00001 -0.00004 -0.00004 2.63421 R11 2.05570 -0.00001 0.00002 -0.00003 -0.00001 2.05569 R12 2.64865 0.00001 -0.00002 0.00007 0.00005 2.64870 R13 2.05637 0.00001 0.00004 0.00001 0.00005 2.05642 R14 2.64790 -0.00002 0.00002 -0.00007 -0.00006 2.64784 R15 2.86131 -0.00003 -0.00009 -0.00003 -0.00013 2.86118 R16 2.63535 0.00001 0.00001 0.00002 0.00003 2.63538 R17 2.05561 0.00000 0.00001 0.00001 0.00002 2.05563 R18 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 R19 2.92936 -0.00005 -0.00013 0.00002 -0.00011 2.92925 R20 2.07614 0.00003 0.00004 0.00002 0.00006 2.07621 R21 2.07631 -0.00001 0.00001 -0.00001 0.00000 2.07630 R22 2.90117 -0.00002 -0.00005 -0.00007 -0.00012 2.90105 R23 2.89980 -0.00001 -0.00003 0.00002 -0.00001 2.89979 R24 2.07928 -0.00001 0.00000 0.00001 0.00001 2.07929 R25 2.07182 0.00000 0.00000 0.00000 0.00000 2.07182 R26 2.07247 0.00000 0.00000 0.00001 0.00001 2.07248 R27 2.07472 0.00000 0.00002 0.00000 0.00002 2.07475 R28 2.07181 0.00000 0.00000 -0.00001 0.00000 2.07181 R29 2.07547 0.00001 0.00000 0.00003 0.00002 2.07549 R30 2.06890 0.00003 0.00005 0.00001 0.00006 2.06896 R31 2.56119 -0.00006 -0.00018 -0.00005 -0.00023 2.56095 R32 2.29155 -0.00003 0.00007 -0.00004 0.00003 2.29158 R33 1.84488 -0.00002 -0.00004 0.00005 0.00001 1.84489 A1 1.95849 0.00008 -0.00007 0.00048 0.00040 1.95889 A2 1.92563 -0.00006 0.00001 -0.00008 -0.00007 1.92556 A3 1.91233 -0.00001 -0.00004 -0.00008 -0.00013 1.91221 A4 1.91115 0.00000 0.00011 -0.00023 -0.00012 1.91104 A5 1.88217 -0.00003 -0.00007 -0.00004 -0.00011 1.88206 A6 1.87154 0.00001 0.00007 -0.00007 0.00000 1.87154 A7 1.93673 -0.00001 0.00004 -0.00012 -0.00008 1.93665 A8 1.93104 0.00001 -0.00011 0.00012 0.00002 1.93106 A9 1.91922 0.00001 0.00002 0.00009 0.00011 1.91933 A10 1.88414 -0.00001 0.00004 -0.00011 -0.00007 1.88407 A11 1.89475 0.00000 -0.00004 -0.00004 -0.00008 1.89467 A12 1.89690 0.00000 0.00004 0.00006 0.00010 1.89700 A13 2.10189 0.00001 -0.00029 0.00025 -0.00004 2.10185 A14 2.11598 0.00001 0.00024 -0.00019 0.00005 2.11602 A15 2.06487 -0.00002 0.00005 -0.00003 0.00002 2.06488 A16 2.10933 0.00001 0.00001 0.00000 0.00001 2.10934 A17 2.08663 0.00000 -0.00001 0.00000 0.00000 2.08663 A18 2.08719 -0.00001 -0.00001 0.00000 -0.00001 2.08718 A19 2.11481 -0.00001 -0.00005 -0.00001 -0.00006 2.11475 A20 2.08291 0.00000 0.00001 0.00002 0.00003 2.08294 A21 2.08546 0.00001 0.00004 -0.00001 0.00003 2.08549 A22 2.05392 0.00000 0.00002 0.00003 0.00004 2.05396 A23 2.10699 -0.00001 -0.00002 -0.00013 -0.00015 2.10684 A24 2.12222 0.00000 0.00001 0.00010 0.00011 2.12233 A25 2.11851 0.00001 0.00005 -0.00004 0.00001 2.11853 A26 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A27 2.08229 -0.00001 -0.00005 0.00004 -0.00002 2.08228 A28 2.10491 0.00000 -0.00008 0.00005 -0.00003 2.10489 A29 2.08823 0.00001 -0.00005 0.00007 0.00002 2.08825 A30 2.09002 -0.00001 0.00012 -0.00012 0.00000 2.09002 A31 2.00102 -0.00009 -0.00015 -0.00020 -0.00035 2.00067 A32 1.90431 0.00005 0.00017 0.00011 0.00028 1.90459 A33 1.91254 0.00000 -0.00005 0.00001 -0.00004 1.91250 A34 1.88824 0.00002 0.00010 0.00001 0.00012 1.88835 A35 1.89606 0.00004 0.00001 0.00011 0.00012 1.89618 A36 1.85610 -0.00002 -0.00008 -0.00003 -0.00011 1.85599 A37 1.92462 0.00002 0.00010 -0.00002 0.00008 1.92470 A38 1.95632 -0.00008 -0.00027 -0.00001 -0.00028 1.95604 A39 1.87385 0.00003 0.00009 0.00003 0.00012 1.87397 A40 1.93667 0.00006 0.00016 0.00011 0.00026 1.93693 A41 1.88539 -0.00003 0.00000 -0.00009 -0.00009 1.88530 A42 1.88405 0.00000 -0.00007 -0.00003 -0.00010 1.88395 A43 1.93979 -0.00001 -0.00001 -0.00001 -0.00002 1.93977 A44 1.94631 0.00000 0.00006 0.00000 0.00006 1.94637 A45 1.93555 0.00002 0.00000 0.00007 0.00007 1.93562 A46 1.88244 0.00000 0.00002 -0.00003 -0.00001 1.88243 A47 1.87733 -0.00001 -0.00004 -0.00001 -0.00005 1.87728 A48 1.87957 -0.00001 -0.00003 -0.00003 -0.00005 1.87952 A49 1.93538 0.00002 0.00010 0.00003 0.00013 1.93552 A50 1.93391 0.00000 -0.00001 0.00005 0.00005 1.93395 A51 1.94877 -0.00003 -0.00009 -0.00007 -0.00015 1.94862 A52 1.87743 -0.00001 0.00001 -0.00002 -0.00002 1.87741 A53 1.88435 0.00000 0.00003 -0.00003 -0.00001 1.88434 A54 1.88133 0.00001 -0.00004 0.00004 0.00000 1.88132 A55 1.95425 -0.00008 0.00020 -0.00006 0.00014 1.95439 A56 2.19265 0.00006 -0.00023 0.00009 -0.00014 2.19251 A57 2.13603 0.00002 0.00003 -0.00003 0.00000 2.13603 A58 1.85003 -0.00001 -0.00014 0.00016 0.00002 1.85005 D1 3.08197 0.00000 -0.00056 0.00064 0.00008 3.08205 D2 -1.11018 0.00000 -0.00055 0.00050 -0.00005 -1.11023 D3 0.98542 0.00001 -0.00055 0.00071 0.00016 0.98558 D4 -1.06491 0.00002 -0.00046 0.00063 0.00016 -1.06475 D5 1.02612 0.00001 -0.00045 0.00048 0.00003 1.02616 D6 3.12172 0.00002 -0.00045 0.00069 0.00024 3.12196 D7 0.99176 -0.00001 -0.00040 0.00045 0.00004 0.99180 D8 3.08279 -0.00002 -0.00039 0.00030 -0.00008 3.08271 D9 -1.10480 -0.00001 -0.00039 0.00051 0.00013 -1.10467 D10 -1.91015 -0.00003 -0.00036 -0.00299 -0.00335 -1.91350 D11 1.19874 -0.00003 -0.00056 -0.00202 -0.00258 1.19616 D12 2.22855 -0.00001 -0.00040 -0.00305 -0.00345 2.22509 D13 -0.94575 0.00000 -0.00060 -0.00209 -0.00268 -0.94844 D14 0.19757 -0.00001 -0.00051 -0.00283 -0.00333 0.19424 D15 -2.97673 0.00000 -0.00070 -0.00186 -0.00256 -2.97929 D16 2.55643 -0.00003 -0.00118 0.00076 -0.00042 2.55601 D17 -0.60888 -0.00004 -0.00132 0.00060 -0.00072 -0.60959 D18 -1.56287 0.00004 -0.00120 0.00115 -0.00004 -1.56292 D19 1.55500 0.00003 -0.00134 0.00100 -0.00034 1.55466 D20 0.47483 0.00001 -0.00118 0.00095 -0.00023 0.47460 D21 -2.69048 0.00000 -0.00132 0.00079 -0.00053 -2.69101 D22 3.10318 0.00001 -0.00032 0.00107 0.00076 3.10394 D23 -0.03007 0.00000 -0.00016 0.00068 0.00051 -0.02956 D24 -0.00665 0.00000 -0.00013 0.00014 0.00001 -0.00664 D25 -3.13989 -0.00001 0.00002 -0.00026 -0.00024 -3.14013 D26 -3.10685 -0.00001 0.00034 -0.00087 -0.00053 -3.10737 D27 0.04299 0.00000 0.00057 -0.00082 -0.00025 0.04274 D28 0.00271 0.00000 0.00014 0.00009 0.00023 0.00294 D29 -3.13064 0.00001 0.00038 0.00013 0.00051 -3.13013 D30 0.00798 -0.00001 -0.00007 -0.00013 -0.00020 0.00778 D31 -3.13066 -0.00001 0.00000 -0.00011 -0.00012 -3.13078 D32 3.14123 0.00000 -0.00022 0.00027 0.00005 3.14128 D33 0.00259 0.00000 -0.00016 0.00029 0.00013 0.00272 D34 -0.00506 0.00001 0.00025 -0.00010 0.00015 -0.00490 D35 3.12446 0.00001 0.00041 -0.00001 0.00041 3.12486 D36 3.13358 0.00001 0.00019 -0.00012 0.00007 3.13365 D37 -0.02009 0.00001 0.00035 -0.00003 0.00032 -0.01977 D38 0.00111 -0.00001 -0.00024 0.00033 0.00008 0.00120 D39 -3.13876 -0.00001 -0.00027 0.00008 -0.00019 -3.13895 D40 -3.12829 -0.00001 -0.00041 0.00024 -0.00017 -3.12846 D41 0.01502 -0.00001 -0.00043 -0.00001 -0.00044 0.01458 D42 -1.32448 0.00000 0.00107 0.00097 0.00205 -1.32243 D43 0.79603 0.00001 0.00123 0.00094 0.00217 0.79820 D44 2.82173 0.00001 0.00119 0.00097 0.00217 2.82390 D45 1.80455 0.00000 0.00124 0.00107 0.00231 1.80687 D46 -2.35812 0.00001 0.00140 0.00103 0.00243 -2.35569 D47 -0.33242 0.00001 0.00136 0.00107 0.00243 -0.32999 D48 -0.00001 0.00000 0.00005 -0.00033 -0.00028 -0.00028 D49 3.13334 0.00000 -0.00019 -0.00037 -0.00056 3.13277 D50 3.13986 0.00000 0.00008 -0.00008 0.00000 3.13986 D51 -0.00998 0.00000 -0.00016 -0.00013 -0.00029 -0.01027 D52 3.00676 0.00002 0.00087 0.00095 0.00182 3.00858 D53 -1.10943 0.00005 0.00096 0.00106 0.00202 -1.10741 D54 0.95672 0.00002 0.00077 0.00104 0.00181 0.95853 D55 0.87749 -0.00001 0.00068 0.00093 0.00161 0.87910 D56 3.04448 0.00003 0.00076 0.00105 0.00181 3.04629 D57 -1.17256 0.00000 0.00058 0.00102 0.00160 -1.17095 D58 -1.13055 -0.00002 0.00072 0.00090 0.00162 -1.12894 D59 1.03644 0.00002 0.00080 0.00101 0.00182 1.03825 D60 3.10259 -0.00001 0.00062 0.00099 0.00161 3.10420 D61 -3.10678 -0.00003 -0.00008 0.00003 -0.00005 -3.10683 D62 -1.00566 -0.00003 -0.00003 -0.00001 -0.00004 -1.00569 D63 1.08895 -0.00003 -0.00002 0.00000 -0.00002 1.08893 D64 0.99812 0.00002 0.00008 -0.00001 0.00007 0.99819 D65 3.09925 0.00002 0.00013 -0.00005 0.00008 3.09933 D66 -1.08933 0.00002 0.00014 -0.00004 0.00010 -1.08923 D67 -1.06389 0.00000 0.00008 0.00001 0.00009 -1.06380 D68 1.03724 0.00000 0.00013 -0.00003 0.00010 1.03734 D69 3.13184 0.00000 0.00014 -0.00002 0.00012 3.13196 D70 3.10993 -0.00002 -0.00030 0.00021 -0.00009 3.10984 D71 -1.08964 -0.00001 -0.00023 0.00023 0.00000 -1.08963 D72 1.00773 -0.00001 -0.00034 0.00027 -0.00007 1.00766 D73 -1.01299 0.00000 -0.00025 0.00025 0.00001 -1.01298 D74 1.07063 0.00001 -0.00018 0.00028 0.00010 1.07073 D75 -3.11519 0.00000 -0.00029 0.00032 0.00003 -3.11517 D76 1.04984 0.00000 -0.00021 0.00020 -0.00001 1.04983 D77 3.13345 0.00001 -0.00014 0.00022 0.00008 3.13354 D78 -1.05237 0.00000 -0.00025 0.00026 0.00001 -1.05236 D79 3.09345 0.00000 -0.00012 0.00003 -0.00009 3.09336 D80 -0.02531 0.00001 0.00002 0.00018 0.00020 -0.02511 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007556 0.001800 NO RMS Displacement 0.002293 0.001200 NO Predicted change in Energy=-4.225527D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114794 0.339686 0.466725 2 6 0 0.105312 1.682327 1.185052 3 1 0 1.138926 1.773882 1.536729 4 1 0 -0.096092 2.518079 0.509954 5 1 0 -0.564032 1.758958 2.047397 6 6 0 -1.568325 0.145177 0.037071 7 6 0 -2.375874 -0.802260 0.676815 8 6 0 -3.715234 -0.956128 0.322460 9 6 0 -4.292201 -0.175992 -0.689010 10 6 0 -3.477386 0.768260 -1.327573 11 6 0 -2.138031 0.929300 -0.973945 12 1 0 -1.528023 1.664151 -1.492431 13 1 0 -3.898664 1.389687 -2.114748 14 6 0 -5.742331 -0.366604 -1.080412 15 6 0 -6.019377 -1.627046 -1.939088 16 6 0 -7.530878 -1.827003 -2.118338 17 1 0 -7.744019 -2.735094 -2.694486 18 1 0 -8.042531 -1.913910 -1.152197 19 1 0 -7.976814 -0.980630 -2.657035 20 6 0 -5.308247 -1.567059 -3.297543 21 1 0 -5.490822 -2.480825 -3.875204 22 1 0 -5.674728 -0.719851 -3.892686 23 1 0 -4.225693 -1.451269 -3.181955 24 1 0 -5.624437 -2.493468 -1.387708 25 1 0 -6.355382 -0.429601 -0.170849 26 1 0 -6.094575 0.517185 -1.630008 27 1 0 -4.323274 -1.693368 0.843002 28 1 0 -1.954533 -1.421258 1.465914 29 6 0 0.793181 0.236322 -0.751065 30 8 0 1.198015 -1.037423 -0.975215 31 1 0 1.732073 -1.010252 -1.792011 32 8 0 1.115200 1.156608 -1.472109 33 1 0 0.149179 -0.483275 1.138891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538547 0.000000 3 H 2.184866 1.095635 0.000000 4 H 2.178903 1.093070 1.770132 0.000000 5 H 2.171329 1.094319 1.777940 1.777347 0.000000 6 C 1.528133 2.545929 3.497265 2.832270 2.766641 7 C 2.541783 3.547924 4.441821 4.031116 3.423609 8 C 3.829244 4.722508 5.700023 5.020304 4.503018 9 C 4.364903 5.128702 6.184906 5.128632 5.013102 10 C 3.835389 4.470406 5.525019 4.227472 4.567224 11 C 2.552776 3.203265 4.213697 2.982564 3.506324 12 H 2.754944 3.136403 4.037384 2.605602 3.669965 13 H 4.699381 5.196744 6.233635 4.756247 5.345988 14 C 5.878916 6.597377 7.666994 6.536871 6.412175 15 C 6.672337 7.630467 8.653838 7.633163 7.557637 16 C 8.147110 9.029905 10.074293 9.003538 8.874086 17 H 8.812071 9.806958 10.823157 9.816060 9.707428 18 H 8.399323 9.207769 10.253257 9.249387 8.924982 19 H 8.562271 9.336688 10.405369 9.185672 9.197084 20 C 6.691588 7.743306 8.723423 7.638845 7.882788 21 H 7.463867 8.617119 9.557463 8.562813 8.793532 22 H 7.144225 8.059947 9.062181 7.809520 8.218776 23 H 5.780993 6.902737 7.838795 6.814655 7.145589 24 H 6.466982 7.542307 8.515027 7.699307 7.449213 25 H 6.320067 6.931037 7.995987 6.952052 6.576484 26 H 6.339209 6.908018 7.995689 6.675688 6.756641 27 H 4.688944 5.578951 6.506819 5.976309 5.244141 28 H 2.735679 3.735518 4.447856 4.459377 3.519288 29 C 1.522536 2.512497 2.778063 2.754522 3.462923 30 O 2.387277 3.641126 3.770516 4.064731 4.478922 31 H 3.214831 4.331194 4.379924 4.592424 5.261338 32 O 2.437073 2.890805 3.071595 2.692472 3.945829 33 H 1.094876 2.166538 2.496523 3.076337 2.522233 6 7 8 9 10 6 C 0.000000 7 C 1.399659 0.000000 8 C 2.429719 1.393961 0.000000 9 C 2.837224 2.435159 1.401633 0.000000 10 C 2.427962 2.774425 2.398477 1.401177 0.000000 11 C 1.400559 2.404137 2.779041 2.437890 1.394582 12 H 2.155987 3.392294 3.865693 3.416474 2.151701 13 H 3.407288 3.862169 3.387695 2.153823 1.087792 14 C 4.351209 3.822392 2.534702 1.514070 2.545384 15 C 5.182456 4.560520 3.297546 2.579029 3.545865 16 C 6.639828 5.952903 4.612489 3.906129 4.877653 17 H 7.341427 6.627103 5.338332 4.741938 5.687363 18 H 6.897068 6.057397 4.670917 4.159312 5.297673 19 H 7.042328 6.520499 5.199910 4.254050 5.007089 20 C 5.295132 4.997925 4.001918 3.125997 3.561818 21 H 6.130886 5.765532 4.806017 4.111055 4.593572 22 H 5.749244 5.636450 4.654342 3.531388 3.690879 23 H 4.469046 4.328181 3.575844 2.800987 2.987475 24 H 5.044253 4.204237 2.988837 2.762920 3.905421 25 H 4.825921 4.085816 2.736963 2.142318 3.325017 26 H 4.837817 4.570679 3.412337 2.148144 2.646541 27 H 3.408741 2.148036 1.088209 2.156491 3.389179 28 H 2.155103 1.087825 2.150325 3.414538 3.862206 29 C 2.491220 3.627727 4.785415 5.102447 4.342012 30 O 3.174257 3.944260 5.082380 5.564751 5.024344 31 H 3.946287 4.797248 5.843549 6.180977 5.524244 32 O 3.240667 4.543416 5.569310 5.623971 4.611242 33 H 2.135130 2.586727 3.977918 4.812640 4.560895 11 12 13 14 15 11 C 0.000000 12 H 1.086712 0.000000 13 H 2.147840 2.466283 0.000000 14 C 3.831669 4.696182 2.748367 0.000000 15 C 4.746710 5.586031 3.691742 1.550095 0.000000 16 C 6.163574 6.972388 4.851813 2.531591 1.535170 17 H 6.914849 7.709533 5.668921 3.495959 2.184670 18 H 6.555817 7.440235 5.386268 2.773126 2.189667 19 H 6.369617 7.066688 4.748030 2.802799 2.182856 20 C 4.656306 5.290486 3.482567 2.558357 1.534504 21 H 5.593520 6.209848 4.540378 3.513410 2.181021 22 H 4.873087 5.351621 3.281099 2.835179 2.181360 23 H 3.860149 4.453960 3.052361 2.809479 2.189274 24 H 4.903220 5.837583 4.311122 2.152180 1.100311 25 H 4.503068 5.425290 3.622708 1.098683 2.161815 26 H 4.031686 4.710398 2.412106 1.098733 2.167697 27 H 3.867165 4.953848 4.293461 2.733779 3.259018 28 H 3.392890 4.295749 4.949969 4.684387 5.306538 29 C 3.020248 2.824236 5.020289 6.571523 7.162017 30 O 3.872623 3.872635 5.758953 6.973484 7.305304 31 H 4.405542 4.227340 6.129361 7.535740 7.777341 32 O 3.298992 2.691587 5.060251 7.035576 7.672613 33 H 3.419177 3.787915 5.520796 6.296730 6.988080 16 17 18 19 20 16 C 0.000000 17 H 1.096359 0.000000 18 H 1.096708 1.772599 0.000000 19 H 1.097908 1.770237 1.771967 0.000000 20 C 2.529463 2.767845 3.492724 2.806314 0.000000 21 H 2.770539 2.556490 3.774569 3.148758 1.096355 22 H 2.796318 3.127116 3.813469 2.625727 1.098301 23 H 3.492379 3.776831 4.347667 3.816799 1.094848 24 H 2.147676 2.501735 2.497705 3.071408 2.146084 25 H 2.669688 3.689492 2.452078 3.018907 3.488053 26 H 2.792249 3.798828 3.151675 2.615542 2.782635 27 H 4.367622 5.029961 4.226386 5.109464 4.257962 28 H 6.641318 7.249361 6.645369 7.311685 5.827450 29 C 8.684279 9.246079 9.102429 9.056849 6.853040 30 O 8.838764 9.262718 9.283709 9.327874 6.928576 31 H 9.304613 9.673978 9.837115 9.747391 7.220995 32 O 9.169199 9.753220 9.664081 9.414699 7.211882 33 H 8.449759 9.059141 8.625539 8.982660 7.116181 21 22 23 24 25 21 H 0.000000 22 H 1.770637 0.000000 23 H 1.772324 1.771952 0.000000 24 H 2.491114 3.069717 2.502396 0.000000 25 H 4.321715 3.794681 3.827028 2.504910 0.000000 26 H 3.793875 2.612708 3.126671 3.056758 1.758854 27 H 4.923893 5.020051 4.033413 2.703564 2.598935 28 H 6.492731 6.560976 5.173176 4.770847 4.798942 29 C 7.525412 7.253819 5.826344 7.003063 7.202920 30 O 7.431950 7.473090 5.870058 6.988281 7.620385 31 H 7.659797 7.704405 6.133629 7.515426 8.268751 32 O 7.914879 7.448718 6.184637 7.665043 7.747188 33 H 7.806470 7.700041 6.224647 6.615075 6.635331 26 27 28 29 30 26 H 0.000000 27 H 3.760296 0.000000 28 H 5.521072 2.464344 0.000000 29 C 6.949288 5.695863 3.900320 0.000000 30 O 7.485147 5.849855 4.005621 1.355198 0.000000 31 H 7.975946 6.639063 4.937009 1.875909 0.976274 32 O 7.239796 6.561943 4.969973 1.212653 2.251118 33 H 6.903056 4.642705 2.326448 2.122379 2.424167 31 32 33 31 H 0.000000 32 O 2.275555 0.000000 33 H 3.372454 3.231057 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.833646 0.558870 0.357992 2 6 0 3.558816 1.549265 -0.569571 3 1 0 4.634155 1.566710 -0.360385 4 1 0 3.423881 1.266013 -1.616644 5 1 0 3.159475 2.557786 -0.424849 6 6 0 1.320056 0.572192 0.148089 7 6 0 0.473541 1.107708 1.125678 8 6 0 -0.904628 1.165103 0.924473 9 6 0 -1.486178 0.681500 -0.255570 10 6 0 -0.633402 0.143765 -1.228664 11 6 0 0.746439 0.087939 -1.034293 12 1 0 1.382365 -0.342249 -1.803371 13 1 0 -1.056342 -0.236937 -2.155745 14 6 0 -2.986388 0.729266 -0.454307 15 6 0 -3.777345 -0.343596 0.336989 16 6 0 -5.286416 -0.089058 0.215898 17 1 0 -5.858726 -0.819619 0.799631 18 1 0 -5.555474 0.912157 0.573591 19 1 0 -5.614653 -0.169475 -0.828705 20 6 0 -3.422845 -1.768007 -0.110322 21 1 0 -3.968382 -2.511332 0.482849 22 1 0 -3.690079 -1.923880 -1.164150 23 1 0 -2.352184 -1.970272 -0.003247 24 1 0 -3.498955 -0.241908 1.396632 25 1 0 -3.357751 1.719147 -0.155430 26 1 0 -3.219912 0.621074 -1.522472 27 1 0 -1.538835 1.595775 1.696809 28 1 0 0.897628 1.490866 2.051261 29 6 0 3.363973 -0.852082 0.143321 30 8 0 3.360119 -1.575206 1.289461 31 1 0 3.670608 -2.468030 1.045385 32 8 0 3.729612 -1.315633 -0.915903 33 1 0 3.029726 0.823697 1.402105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574044 0.2543104 0.2421844 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.7773595267 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.18D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001255 0.000021 -0.000006 Ang= -0.14 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) = -656.704410566 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0096 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 -0.000077068 -0.000008010 0.000021301 2 6 0.000031519 -0.000013514 -0.000016267 3 1 -0.000000851 -0.000001416 -0.000010663 4 1 0.000007490 0.000011576 0.000009446 5 1 0.000010383 0.000000498 -0.000011436 6 6 0.000036280 -0.000026272 0.000000274 7 6 -0.000037597 -0.000017974 -0.000019790 8 6 0.000016321 -0.000009293 0.000004825 9 6 0.000012171 0.000026700 0.000003831 10 6 -0.000007258 -0.000011271 -0.000007859 11 6 0.000011108 0.000000153 0.000023668 12 1 -0.000008595 -0.000002057 -0.000002560 13 1 0.000000914 -0.000002206 -0.000001798 14 6 -0.000004863 -0.000016370 -0.000036014 15 6 -0.000017053 0.000008003 0.000017919 16 6 0.000001267 0.000002001 -0.000009439 17 1 -0.000002370 0.000001485 -0.000001262 18 1 0.000000860 0.000003029 0.000000274 19 1 -0.000006644 -0.000000618 0.000002843 20 6 0.000011094 0.000005991 0.000005448 21 1 0.000005506 -0.000000084 -0.000000155 22 1 -0.000004393 0.000001372 -0.000001507 23 1 0.000004673 -0.000002298 0.000009913 24 1 -0.000015158 -0.000000166 -0.000007460 25 1 -0.000010061 0.000006967 0.000009733 26 1 0.000009510 -0.000002060 0.000001266 27 1 0.000011549 0.000002489 -0.000002008 28 1 -0.000006113 0.000006306 -0.000003888 29 6 0.000036366 0.000137726 -0.000061072 30 8 -0.000018763 -0.000045343 0.000024152 31 1 -0.000006068 0.000000640 0.000019695 32 8 0.000000718 -0.000041254 0.000018982 33 1 0.000015128 -0.000014729 0.000019608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137726 RMS 0.000022231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100771 RMS 0.000015805 Search for a local minimum. Step number 27 out of a maximum of 181 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 21 22 23 24 25 26 27 DE= -3.27D-07 DEPred=-4.23D-07 R= 7.74D-01 Trust test= 7.74D-01 RLast= 1.09D-02 DXMaxT set to 9.90D-01 ITU= 0 1 1 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 -1 0 -1 ITU= 0 0 1 0 0 0 0 Eigenvalues --- 0.00168 0.00194 0.00225 0.00239 0.00245 Eigenvalues --- 0.00285 0.00369 0.01285 0.01455 0.01753 Eigenvalues --- 0.01764 0.01767 0.01785 0.01798 0.01829 Eigenvalues --- 0.01912 0.02339 0.03369 0.03841 0.04197 Eigenvalues --- 0.04675 0.04733 0.04911 0.04974 0.05193 Eigenvalues --- 0.05362 0.05367 0.05447 0.05455 0.05495 Eigenvalues --- 0.05550 0.06301 0.09437 0.13054 0.15150 Eigenvalues --- 0.15319 0.15707 0.15795 0.15982 0.15991 Eigenvalues --- 0.15999 0.16003 0.16013 0.16019 0.16041 Eigenvalues --- 0.16064 0.16152 0.16582 0.16846 0.17012 Eigenvalues --- 0.17757 0.19072 0.21359 0.22563 0.23033 Eigenvalues --- 0.23428 0.24177 0.24906 0.26560 0.27395 Eigenvalues --- 0.28310 0.28394 0.28616 0.28897 0.30058 Eigenvalues --- 0.32167 0.32678 0.34589 0.34738 0.34764 Eigenvalues --- 0.34783 0.34807 0.34811 0.34812 0.34813 Eigenvalues --- 0.34814 0.34815 0.34817 0.34831 0.34843 Eigenvalues --- 0.34879 0.34961 0.35149 0.36057 0.37088 Eigenvalues --- 0.38437 0.40027 0.41040 0.41785 0.42044 Eigenvalues --- 0.42375 0.46021 0.79282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.00960763D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80096 -0.70075 -0.26171 0.07870 0.08280 Iteration 1 RMS(Cart)= 0.00238308 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90743 -0.00001 0.00000 -0.00008 -0.00009 2.90735 R2 2.88775 0.00000 -0.00007 0.00000 -0.00007 2.88768 R3 2.87718 0.00001 0.00013 0.00002 0.00014 2.87732 R4 2.06902 0.00003 0.00004 0.00002 0.00007 2.06908 R5 2.07045 0.00000 0.00000 -0.00002 -0.00001 2.07043 R6 2.06560 0.00000 -0.00002 0.00001 -0.00001 2.06559 R7 2.06796 -0.00001 -0.00001 -0.00002 -0.00003 2.06794 R8 2.64497 0.00002 0.00010 -0.00003 0.00007 2.64504 R9 2.64667 -0.00001 -0.00006 0.00000 -0.00006 2.64662 R10 2.63421 -0.00001 -0.00003 -0.00002 -0.00005 2.63415 R11 2.05569 -0.00001 -0.00002 -0.00001 -0.00002 2.05567 R12 2.64870 0.00001 0.00006 0.00000 0.00006 2.64876 R13 2.05642 -0.00001 0.00001 -0.00005 -0.00003 2.05639 R14 2.64784 -0.00001 -0.00005 0.00000 -0.00005 2.64779 R15 2.86118 0.00003 -0.00003 0.00011 0.00008 2.86126 R16 2.63538 0.00001 0.00002 0.00002 0.00004 2.63541 R17 2.05563 0.00000 0.00001 -0.00001 0.00001 2.05564 R18 2.05359 -0.00001 -0.00002 0.00001 -0.00001 2.05358 R19 2.92925 -0.00001 -0.00001 -0.00006 -0.00007 2.92919 R20 2.07621 0.00001 0.00005 0.00001 0.00006 2.07627 R21 2.07630 -0.00001 0.00000 -0.00001 -0.00002 2.07629 R22 2.90105 0.00001 -0.00011 0.00007 -0.00004 2.90101 R23 2.89979 0.00000 0.00005 -0.00006 -0.00001 2.89978 R24 2.07929 -0.00001 0.00001 -0.00002 -0.00002 2.07927 R25 2.07182 0.00000 0.00000 0.00001 0.00000 2.07182 R26 2.07248 0.00000 0.00001 0.00000 0.00001 2.07248 R27 2.07475 0.00000 0.00002 -0.00001 0.00001 2.07475 R28 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R29 2.07549 0.00000 0.00003 -0.00001 0.00002 2.07550 R30 2.06896 0.00001 0.00001 -0.00001 0.00001 2.06897 R31 2.56095 0.00002 -0.00013 0.00019 0.00006 2.56101 R32 2.29158 -0.00004 -0.00001 -0.00003 -0.00004 2.29154 R33 1.84489 -0.00002 0.00003 -0.00007 -0.00004 1.84485 A1 1.95889 0.00006 0.00045 0.00021 0.00066 1.95955 A2 1.92556 -0.00005 -0.00033 0.00006 -0.00028 1.92528 A3 1.91221 0.00000 -0.00007 0.00002 -0.00004 1.91216 A4 1.91104 0.00000 -0.00012 -0.00013 -0.00025 1.91079 A5 1.88206 -0.00002 -0.00006 0.00005 -0.00001 1.88205 A6 1.87154 0.00001 0.00012 -0.00022 -0.00010 1.87144 A7 1.93665 -0.00001 -0.00008 -0.00010 -0.00019 1.93646 A8 1.93106 0.00002 0.00008 0.00016 0.00024 1.93130 A9 1.91933 0.00000 0.00004 0.00004 0.00008 1.91941 A10 1.88407 -0.00001 -0.00007 -0.00009 -0.00016 1.88391 A11 1.89467 0.00000 -0.00007 0.00005 -0.00002 1.89465 A12 1.89700 -0.00001 0.00010 -0.00006 0.00004 1.89704 A13 2.10185 0.00003 -0.00003 0.00017 0.00014 2.10199 A14 2.11602 -0.00001 0.00008 -0.00012 -0.00005 2.11598 A15 2.06488 -0.00002 -0.00003 -0.00005 -0.00008 2.06480 A16 2.10934 0.00002 0.00003 0.00004 0.00007 2.10941 A17 2.08663 -0.00001 -0.00002 -0.00004 -0.00005 2.08658 A18 2.08718 -0.00001 -0.00001 0.00000 -0.00002 2.08717 A19 2.11475 0.00000 -0.00003 0.00002 -0.00001 2.11474 A20 2.08294 -0.00001 -0.00001 -0.00006 -0.00006 2.08288 A21 2.08549 0.00001 0.00004 0.00003 0.00007 2.08556 A22 2.05396 -0.00001 0.00000 -0.00004 -0.00004 2.05392 A23 2.10684 0.00003 -0.00004 0.00017 0.00013 2.10696 A24 2.12233 -0.00002 0.00004 -0.00012 -0.00008 2.12225 A25 2.11853 0.00001 0.00003 0.00001 0.00004 2.11856 A26 2.08238 -0.00001 -0.00001 -0.00002 -0.00003 2.08235 A27 2.08228 0.00000 -0.00002 0.00001 -0.00001 2.08227 A28 2.10489 0.00001 0.00001 0.00003 0.00004 2.10492 A29 2.08825 0.00000 0.00004 0.00002 0.00006 2.08831 A30 2.09002 -0.00001 -0.00005 -0.00005 -0.00010 2.08992 A31 2.00067 0.00001 -0.00015 0.00022 0.00007 2.00074 A32 1.90459 0.00001 0.00009 0.00008 0.00017 1.90476 A33 1.91250 -0.00002 -0.00002 -0.00019 -0.00021 1.91229 A34 1.88835 0.00000 0.00008 0.00002 0.00010 1.88845 A35 1.89618 0.00000 0.00006 -0.00013 -0.00007 1.89611 A36 1.85599 0.00000 -0.00006 -0.00001 -0.00007 1.85592 A37 1.92470 0.00001 0.00006 0.00005 0.00012 1.92482 A38 1.95604 -0.00003 -0.00018 -0.00005 -0.00024 1.95580 A39 1.87397 0.00001 0.00010 0.00000 0.00010 1.87407 A40 1.93693 0.00002 0.00015 0.00003 0.00017 1.93710 A41 1.88530 -0.00001 -0.00009 -0.00001 -0.00009 1.88521 A42 1.88395 0.00000 -0.00004 -0.00003 -0.00007 1.88389 A43 1.93977 0.00000 -0.00003 0.00003 0.00000 1.93977 A44 1.94637 -0.00001 0.00000 -0.00003 -0.00003 1.94633 A45 1.93562 0.00001 0.00010 0.00002 0.00012 1.93574 A46 1.88243 0.00000 0.00000 -0.00002 -0.00002 1.88241 A47 1.87728 0.00000 -0.00003 0.00001 -0.00002 1.87726 A48 1.87952 0.00000 -0.00004 -0.00001 -0.00006 1.87946 A49 1.93552 0.00001 0.00013 -0.00004 0.00009 1.93561 A50 1.93395 0.00000 0.00004 -0.00002 0.00002 1.93398 A51 1.94862 -0.00001 -0.00011 -0.00003 -0.00014 1.94847 A52 1.87741 0.00000 -0.00002 0.00003 0.00001 1.87742 A53 1.88434 0.00000 -0.00005 0.00004 -0.00001 1.88433 A54 1.88132 0.00001 0.00001 0.00003 0.00003 1.88136 A55 1.95439 -0.00010 0.00000 -0.00032 -0.00031 1.95407 A56 2.19251 0.00007 -0.00002 0.00016 0.00015 2.19266 A57 2.13603 0.00003 0.00002 0.00014 0.00016 2.13619 A58 1.85005 -0.00001 0.00009 -0.00007 0.00003 1.85007 D1 3.08205 0.00001 0.00020 0.00021 0.00041 3.08246 D2 -1.11023 0.00000 0.00010 0.00014 0.00024 -1.10998 D3 0.98558 0.00001 0.00031 0.00019 0.00050 0.98607 D4 -1.06475 0.00001 0.00012 0.00023 0.00035 -1.06440 D5 1.02616 0.00001 0.00003 0.00016 0.00018 1.02634 D6 3.12196 0.00001 0.00023 0.00020 0.00043 3.12240 D7 0.99180 -0.00001 0.00003 0.00000 0.00003 0.99184 D8 3.08271 -0.00001 -0.00006 -0.00007 -0.00013 3.08257 D9 -1.10467 -0.00001 0.00014 -0.00002 0.00012 -1.10455 D10 -1.91350 -0.00003 -0.00324 -0.00036 -0.00360 -1.91710 D11 1.19616 -0.00002 -0.00270 -0.00044 -0.00314 1.19302 D12 2.22509 0.00000 -0.00304 -0.00048 -0.00352 2.22158 D13 -0.94844 0.00000 -0.00250 -0.00056 -0.00306 -0.95150 D14 0.19424 0.00000 -0.00309 -0.00017 -0.00326 0.19098 D15 -2.97929 0.00000 -0.00255 -0.00025 -0.00280 -2.98209 D16 2.55601 -0.00002 0.00004 0.00115 0.00118 2.55720 D17 -0.60959 -0.00002 0.00031 0.00069 0.00099 -0.60860 D18 -1.56292 0.00002 0.00030 0.00136 0.00166 -1.56126 D19 1.55466 0.00002 0.00057 0.00090 0.00147 1.55613 D20 0.47460 0.00001 0.00023 0.00122 0.00145 0.47605 D21 -2.69101 0.00001 0.00050 0.00076 0.00126 -2.68975 D22 3.10394 0.00000 0.00052 -0.00022 0.00030 3.10424 D23 -0.02956 0.00000 0.00040 0.00013 0.00053 -0.02902 D24 -0.00664 0.00000 0.00000 -0.00014 -0.00015 -0.00678 D25 -3.14013 0.00000 -0.00013 0.00021 0.00009 -3.14005 D26 -3.10737 0.00000 -0.00041 0.00007 -0.00033 -3.10771 D27 0.04274 0.00000 -0.00009 -0.00002 -0.00011 0.04264 D28 0.00294 0.00000 0.00012 0.00000 0.00012 0.00306 D29 -3.13013 0.00000 0.00044 -0.00010 0.00034 -3.12978 D30 0.00778 0.00000 -0.00007 0.00003 -0.00004 0.00774 D31 -3.13078 0.00000 -0.00013 0.00024 0.00010 -3.13067 D32 3.14128 0.00000 0.00005 -0.00032 -0.00027 3.14101 D33 0.00272 0.00000 -0.00001 -0.00012 -0.00013 0.00259 D34 -0.00490 0.00000 0.00003 0.00022 0.00025 -0.00466 D35 3.12486 0.00000 0.00009 0.00015 0.00024 3.12510 D36 3.13365 0.00000 0.00009 0.00001 0.00010 3.13375 D37 -0.01977 0.00000 0.00016 -0.00006 0.00010 -0.01967 D38 0.00120 -0.00001 0.00009 -0.00036 -0.00027 0.00092 D39 -3.13895 0.00000 -0.00017 0.00001 -0.00016 -3.13911 D40 -3.12846 0.00000 0.00002 -0.00029 -0.00027 -3.12873 D41 0.01458 0.00000 -0.00023 0.00008 -0.00015 0.01443 D42 -1.32243 0.00000 0.00131 0.00091 0.00222 -1.32021 D43 0.79820 0.00001 0.00138 0.00115 0.00253 0.80073 D44 2.82390 0.00000 0.00135 0.00108 0.00243 2.82633 D45 1.80687 0.00000 0.00138 0.00084 0.00222 1.80908 D46 -2.35569 0.00001 0.00145 0.00107 0.00252 -2.35317 D47 -0.32999 0.00000 0.00142 0.00100 0.00242 -0.32756 D48 -0.00028 0.00000 -0.00016 0.00026 0.00009 -0.00019 D49 3.13277 0.00000 -0.00048 0.00035 -0.00013 3.13264 D50 3.13986 0.00000 0.00009 -0.00011 -0.00002 3.13984 D51 -0.01027 0.00000 -0.00023 -0.00002 -0.00025 -0.01051 D52 3.00858 0.00001 0.00137 0.00048 0.00185 3.01043 D53 -1.10741 0.00002 0.00148 0.00051 0.00199 -1.10542 D54 0.95853 0.00001 0.00138 0.00045 0.00184 0.96037 D55 0.87910 0.00000 0.00129 0.00021 0.00151 0.88060 D56 3.04629 0.00001 0.00140 0.00025 0.00165 3.04794 D57 -1.17095 0.00000 0.00130 0.00019 0.00149 -1.16946 D58 -1.12894 0.00000 0.00129 0.00028 0.00157 -1.12737 D59 1.03825 0.00001 0.00140 0.00032 0.00171 1.03997 D60 3.10420 0.00000 0.00130 0.00026 0.00156 3.10576 D61 -3.10683 -0.00001 -0.00025 -0.00002 -0.00028 -3.10711 D62 -1.00569 -0.00001 -0.00028 -0.00005 -0.00032 -1.00602 D63 1.08893 -0.00001 -0.00027 -0.00007 -0.00033 1.08860 D64 0.99819 0.00001 -0.00017 -0.00001 -0.00018 0.99801 D65 3.09933 0.00001 -0.00019 -0.00004 -0.00023 3.09910 D66 -1.08923 0.00001 -0.00018 -0.00006 -0.00024 -1.08947 D67 -1.06380 0.00000 -0.00015 0.00001 -0.00014 -1.06394 D68 1.03734 0.00000 -0.00017 -0.00002 -0.00019 1.03715 D69 3.13196 0.00000 -0.00016 -0.00004 -0.00020 3.13176 D70 3.10984 -0.00001 -0.00033 0.00001 -0.00032 3.10952 D71 -1.08963 0.00000 -0.00024 0.00000 -0.00024 -1.08987 D72 1.00766 -0.00001 -0.00028 0.00000 -0.00027 1.00738 D73 -1.01298 0.00000 -0.00027 0.00006 -0.00021 -1.01319 D74 1.07073 0.00000 -0.00018 0.00006 -0.00013 1.07060 D75 -3.11517 0.00000 -0.00022 0.00005 -0.00016 -3.11533 D76 1.04983 0.00000 -0.00031 0.00005 -0.00027 1.04956 D77 3.13354 0.00000 -0.00023 0.00005 -0.00018 3.13335 D78 -1.05236 0.00000 -0.00026 0.00005 -0.00022 -1.05258 D79 3.09336 0.00001 0.00025 -0.00013 0.00012 3.09348 D80 -0.02511 0.00000 -0.00001 0.00031 0.00030 -0.02481 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006838 0.001800 NO RMS Displacement 0.002383 0.001200 NO Predicted change in Energy=-2.628080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115107 0.340530 0.466787 2 6 0 0.106278 1.683687 1.183659 3 1 0 1.140229 1.774796 1.534432 4 1 0 -0.094908 2.519076 0.508057 5 1 0 -0.562302 1.761564 2.046468 6 6 0 -1.568672 0.145812 0.037468 7 6 0 -2.375275 -0.803722 0.675371 8 6 0 -3.714564 -0.958052 0.321062 9 6 0 -4.292533 -0.176228 -0.688577 10 6 0 -3.478643 0.769911 -1.325464 11 6 0 -2.139331 0.931422 -0.971814 12 1 0 -1.530119 1.667723 -1.489162 13 1 0 -3.900645 1.392566 -2.111285 14 6 0 -5.742706 -0.366972 -1.079931 15 6 0 -6.019784 -1.627398 -1.938555 16 6 0 -7.531175 -1.826047 -2.119990 17 1 0 -7.744269 -2.733994 -2.696386 18 1 0 -8.044275 -1.912484 -1.154571 19 1 0 -7.975720 -0.979352 -2.659337 20 6 0 -5.306360 -1.568355 -3.295841 21 1 0 -5.488563 -2.482146 -3.873579 22 1 0 -5.671181 -0.721033 -3.891857 23 1 0 -4.223927 -1.453336 -3.178337 24 1 0 -5.626525 -2.494088 -1.386411 25 1 0 -6.355928 -0.429708 -0.170425 26 1 0 -6.094772 0.516777 -1.629687 27 1 0 -4.321750 -1.696894 0.840292 28 1 0 -1.953230 -1.423869 1.463172 29 6 0 0.792491 0.235655 -0.751250 30 8 0 1.195118 -1.038889 -0.975031 31 1 0 1.729169 -1.012922 -1.791846 32 8 0 1.115704 1.155213 -1.472649 33 1 0 0.148860 -0.481938 1.139613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538502 0.000000 3 H 2.184686 1.095627 0.000000 4 H 2.179030 1.093063 1.770017 0.000000 5 H 2.171338 1.094305 1.777911 1.777355 0.000000 6 C 1.528097 2.546423 3.497519 2.832987 2.767583 7 C 2.541885 3.550164 4.443592 4.033492 3.427458 8 C 3.829314 4.724584 5.701732 5.022679 4.506672 9 C 4.364950 5.129726 6.185723 5.129976 5.014991 10 C 3.835349 4.470161 5.524742 4.227415 4.567094 11 C 2.552686 3.202300 4.212845 2.981666 3.505165 12 H 2.754893 3.134010 4.035386 2.602598 3.666900 13 H 4.699311 5.195847 6.232797 4.755377 5.344867 14 C 5.879010 6.598458 7.667911 6.538241 6.414173 15 C 6.672602 7.631523 8.654615 7.634352 7.559735 16 C 8.147609 9.031224 10.075422 9.004710 8.876684 17 H 8.812631 9.808249 10.824201 9.817124 9.710065 18 H 8.400987 9.210390 10.255823 9.251784 8.928897 19 H 8.561774 9.336974 10.405458 9.185782 9.198695 20 C 6.689568 7.741986 8.721623 7.637799 7.882558 21 H 7.461924 8.615803 9.555576 8.561686 8.793411 22 H 7.141054 8.057454 9.059199 7.807200 8.217520 23 H 5.778172 6.900622 7.836147 6.813102 7.144345 24 H 6.468781 7.544806 8.517257 7.701923 7.452623 25 H 6.320375 6.932538 7.997421 6.953851 6.578935 26 H 6.338979 6.908662 7.996218 6.676640 6.758094 27 H 4.688971 5.581547 6.509046 5.979212 5.248737 28 H 2.735796 3.738529 4.450396 4.462333 3.524470 29 C 1.522612 2.512282 2.777449 2.754514 3.462815 30 O 2.387117 3.641145 3.770576 4.064829 4.478897 31 H 3.214749 4.331178 4.379765 4.592583 5.261298 32 O 2.437215 2.890363 3.070346 2.692378 3.945573 33 H 1.094911 2.166492 2.496306 3.076422 2.522189 6 7 8 9 10 6 C 0.000000 7 C 1.399694 0.000000 8 C 2.429773 1.393933 0.000000 9 C 2.837300 2.435155 1.401666 0.000000 10 C 2.427977 2.774361 2.398450 1.401150 0.000000 11 C 1.400529 2.404082 2.779029 2.437907 1.394601 12 H 2.155991 3.392275 3.865671 3.416434 2.151653 13 H 3.407291 3.862109 3.387675 2.153785 1.087795 14 C 4.351332 3.822489 2.534860 1.514114 2.545343 15 C 5.182793 4.559989 3.296655 2.579097 3.546882 16 C 6.640354 5.953360 4.612880 3.906360 4.877836 17 H 7.342019 6.627276 5.338303 4.742146 5.687912 18 H 6.898622 6.059340 4.672775 4.160205 5.298061 19 H 7.041947 6.520437 5.200065 4.253795 5.006280 20 C 5.293357 4.994642 3.998534 3.124690 3.562362 21 H 6.129274 5.762171 4.802598 4.109986 4.594404 22 H 5.746442 5.632886 4.651152 3.529658 3.690056 23 H 4.466436 4.323259 3.570790 2.799038 2.988547 24 H 5.046056 4.204629 2.988388 2.763871 3.907788 25 H 4.826206 4.086668 2.738158 2.142506 3.324450 26 H 4.837624 4.570740 3.412613 2.148025 2.645895 27 H 3.408744 2.147957 1.088192 2.156553 3.389168 28 H 2.155091 1.087812 2.150279 3.414524 3.862130 29 C 2.491031 3.626333 4.784176 5.102063 4.342550 30 O 3.172886 3.940411 5.078520 5.562423 5.023804 31 H 3.945225 4.793473 5.839659 6.178847 5.524247 32 O 3.241175 4.542945 5.569091 5.624635 4.612824 33 H 2.135114 2.586567 3.977784 4.812662 4.560977 11 12 13 14 15 11 C 0.000000 12 H 1.086705 0.000000 13 H 2.147854 2.466200 0.000000 14 C 3.831687 4.696099 2.748246 0.000000 15 C 4.747638 5.587207 3.693342 1.550060 0.000000 16 C 6.163922 6.972593 4.851835 2.531649 1.535149 17 H 6.915544 7.710264 5.669594 3.495995 2.184653 18 H 6.556643 7.440703 5.385938 2.773338 2.189627 19 H 6.368848 7.065557 4.746851 2.802835 2.182927 20 C 4.656186 5.291152 3.485149 2.558120 1.534498 21 H 5.593750 6.210969 4.543188 3.513264 2.181079 22 H 4.871471 5.350467 3.282155 2.835032 2.181378 23 H 3.860227 4.455437 3.056513 2.808948 2.189169 24 H 4.905765 5.840529 4.313953 2.152220 1.100303 25 H 4.502731 5.424640 3.621607 1.098716 2.161883 26 H 4.031159 4.709616 2.411045 1.098724 2.167605 27 H 3.867134 4.953808 4.293472 2.734056 3.257321 28 H 3.392813 4.295723 4.949896 4.684499 5.305661 29 C 3.021311 2.826632 5.021321 6.571148 7.161547 30 O 3.873071 3.875177 5.759327 6.971074 7.302707 31 H 4.406610 4.230890 6.130515 7.533458 7.774663 32 O 3.300934 2.695054 5.062405 7.036267 7.673016 33 H 3.419288 3.788202 5.520923 6.296836 6.988518 16 17 18 19 20 16 C 0.000000 17 H 1.096361 0.000000 18 H 1.096711 1.772590 0.000000 19 H 1.097911 1.770228 1.771935 0.000000 20 C 2.529591 2.767934 3.492798 2.806696 0.000000 21 H 2.770885 2.556838 3.774809 3.149400 1.096354 22 H 2.796453 3.127117 3.813642 2.626164 1.098309 23 H 3.492407 3.776926 4.347586 3.817064 1.094851 24 H 2.147581 2.501685 2.497504 3.071397 2.146022 25 H 2.670538 3.690217 2.453097 3.020019 3.488028 26 H 2.791501 3.798183 3.150810 2.614679 2.783063 27 H 4.368107 5.029643 4.228847 5.110163 4.253655 28 H 6.641858 7.249448 6.647719 7.311844 5.823450 29 C 8.683748 9.245466 9.103055 9.055306 6.850210 30 O 8.836217 9.260080 9.282337 9.324414 6.923562 31 H 9.301764 9.670900 9.835423 9.743641 7.215898 32 O 9.169268 9.753080 9.665255 9.413744 7.210045 33 H 8.450715 9.060250 8.627700 8.982664 7.114281 21 22 23 24 25 21 H 0.000000 22 H 1.770650 0.000000 23 H 1.772320 1.771983 0.000000 24 H 2.491020 3.069687 2.502288 0.000000 25 H 4.321825 3.795103 3.826327 2.504459 0.000000 26 H 3.794217 2.613239 3.127255 3.056754 1.758829 27 H 4.919213 5.016623 4.027191 2.701141 2.600998 28 H 6.488409 6.556942 5.167256 4.770597 4.800078 29 C 7.522434 7.249670 5.823048 7.004191 7.202774 30 O 7.426719 7.466925 5.864500 6.987249 7.618188 31 H 7.654273 7.698079 6.128268 7.514284 8.266676 32 O 7.912723 7.445446 6.182681 7.666973 7.748099 33 H 7.804708 7.697126 6.221702 6.616995 6.635601 26 27 28 29 30 26 H 0.000000 27 H 3.760949 0.000000 28 H 5.521255 2.464227 0.000000 29 C 6.948746 5.694139 3.898290 0.000000 30 O 7.482725 5.845015 4.000642 1.355230 0.000000 31 H 7.973727 6.633972 4.931945 1.875939 0.976254 32 O 7.240388 6.561259 4.968809 1.212630 2.251225 33 H 6.902855 4.642421 2.326092 2.122396 2.424164 31 32 33 31 H 0.000000 32 O 2.275749 0.000000 33 H 3.372354 3.230939 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.833773 0.558240 0.358756 2 6 0 3.560000 1.549510 -0.566968 3 1 0 4.635308 1.565339 -0.357539 4 1 0 3.425126 1.268373 -1.614612 5 1 0 3.161808 2.558215 -0.420476 6 6 0 1.320194 0.572374 0.149095 7 6 0 0.473516 1.102730 1.129402 8 6 0 -0.904680 1.160542 0.928702 9 6 0 -1.486213 0.682526 -0.253663 10 6 0 -0.633349 0.149718 -1.229347 11 6 0 0.746565 0.093548 -1.035455 12 1 0 1.382444 -0.332904 -1.806639 13 1 0 -1.056261 -0.226720 -2.158184 14 6 0 -2.986470 0.730844 -0.452248 15 6 0 -3.777508 -0.344020 0.336176 16 6 0 -5.286652 -0.090734 0.213651 17 1 0 -5.858989 -0.823010 0.795209 18 1 0 -5.557131 0.909500 0.573025 19 1 0 -5.613587 -0.169329 -0.831501 20 6 0 -3.420808 -1.767229 -0.113186 21 1 0 -3.966071 -2.512296 0.478046 22 1 0 -3.686596 -1.921606 -1.167609 23 1 0 -2.350007 -1.968270 -0.005164 24 1 0 -3.500651 -0.243982 1.396369 25 1 0 -3.357951 1.720026 -0.151088 26 1 0 -3.219803 0.625245 -1.520704 27 1 0 -1.538867 1.587248 1.703229 28 1 0 0.897593 1.481712 2.056692 29 6 0 3.363300 -0.852723 0.141655 30 8 0 3.357174 -1.578071 1.286417 31 1 0 3.667350 -2.470645 1.041114 32 8 0 3.729852 -1.314421 -0.918037 33 1 0 3.030064 0.821073 1.403370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574249 0.2543375 0.2422439 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.8021615303 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.18D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001299 0.000048 0.000023 Ang= -0.15 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) = -656.704410599 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0096 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 -0.000013598 -0.000004587 -0.000002024 2 6 0.000007162 -0.000012882 0.000003808 3 1 -0.000000587 -0.000001219 -0.000004201 4 1 -0.000000733 0.000006081 0.000002622 5 1 0.000000773 0.000004998 -0.000004388 6 6 0.000003221 -0.000025839 0.000032420 7 6 -0.000007142 0.000011882 -0.000007110 8 6 -0.000004708 0.000008556 -0.000006096 9 6 0.000002968 -0.000015939 0.000022467 10 6 0.000001027 0.000014621 -0.000004140 11 6 0.000002280 -0.000000390 -0.000005534 12 1 -0.000000330 0.000000140 -0.000003393 13 1 0.000002088 -0.000002767 -0.000001545 14 6 -0.000008195 -0.000003507 -0.000018738 15 6 0.000011022 0.000009199 0.000003816 16 6 -0.000009727 0.000003511 -0.000001205 17 1 0.000000647 0.000001209 0.000001397 18 1 -0.000000220 0.000002330 -0.000000006 19 1 0.000003465 0.000001083 -0.000000349 20 6 0.000003073 -0.000000978 -0.000008374 21 1 -0.000001936 -0.000000434 0.000000979 22 1 0.000001253 -0.000001401 0.000000830 23 1 -0.000002465 -0.000001075 -0.000000428 24 1 -0.000005384 -0.000001767 0.000000007 25 1 0.000003648 0.000001806 0.000000562 26 1 0.000004567 0.000003559 -0.000000985 27 1 0.000002154 0.000000810 0.000000525 28 1 -0.000001427 -0.000002717 -0.000002714 29 6 -0.000009242 0.000075317 -0.000038300 30 8 0.000004878 -0.000017690 0.000013554 31 1 -0.000000370 -0.000004404 -0.000000948 32 8 0.000006127 -0.000047152 0.000022668 33 1 0.000005711 -0.000000354 0.000004822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075317 RMS 0.000012431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045214 RMS 0.000006967 Search for a local minimum. Step number 28 out of a maximum of 181 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 21 22 23 24 25 26 27 28 DE= -3.22D-08 DEPred=-2.63D-07 R= 1.23D-01 Trust test= 1.23D-01 RLast= 1.18D-02 DXMaxT set to 9.90D-01 ITU= 0 0 1 1 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 -1 0 ITU= -1 0 0 1 0 0 0 0 Eigenvalues --- 0.00163 0.00197 0.00215 0.00240 0.00245 Eigenvalues --- 0.00260 0.00390 0.01290 0.01452 0.01751 Eigenvalues --- 0.01764 0.01767 0.01785 0.01805 0.01834 Eigenvalues --- 0.01923 0.02350 0.03377 0.03876 0.04176 Eigenvalues --- 0.04686 0.04777 0.04849 0.04946 0.05186 Eigenvalues --- 0.05363 0.05366 0.05443 0.05455 0.05497 Eigenvalues --- 0.05556 0.06304 0.09431 0.13032 0.14861 Eigenvalues --- 0.15312 0.15679 0.15789 0.15978 0.15993 Eigenvalues --- 0.15995 0.16001 0.16011 0.16022 0.16036 Eigenvalues --- 0.16055 0.16082 0.16639 0.16852 0.17000 Eigenvalues --- 0.17829 0.18852 0.21265 0.22483 0.23031 Eigenvalues --- 0.23533 0.24132 0.25044 0.25488 0.26930 Eigenvalues --- 0.28300 0.28433 0.28623 0.28734 0.29887 Eigenvalues --- 0.31164 0.32634 0.34617 0.34725 0.34759 Eigenvalues --- 0.34779 0.34797 0.34810 0.34812 0.34813 Eigenvalues --- 0.34814 0.34815 0.34815 0.34826 0.34850 Eigenvalues --- 0.34877 0.34978 0.35123 0.35424 0.36800 Eigenvalues --- 0.38421 0.40058 0.41169 0.41822 0.42008 Eigenvalues --- 0.42395 0.46052 0.79165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.63149116D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15693 -0.17868 -0.03346 0.04963 0.00558 Iteration 1 RMS(Cart)= 0.00080220 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90735 0.00000 0.00000 -0.00002 -0.00002 2.90733 R2 2.88768 0.00000 -0.00003 -0.00002 -0.00006 2.88763 R3 2.87732 0.00001 0.00003 0.00004 0.00007 2.87739 R4 2.06908 0.00000 0.00001 0.00000 0.00001 2.06909 R5 2.07043 0.00000 0.00000 -0.00001 -0.00001 2.07042 R6 2.06559 0.00000 0.00000 0.00001 0.00001 2.06560 R7 2.06794 0.00000 -0.00001 0.00000 -0.00001 2.06793 R8 2.64504 -0.00001 0.00001 -0.00002 -0.00001 2.64503 R9 2.64662 0.00001 -0.00001 0.00003 0.00002 2.64664 R10 2.63415 0.00000 -0.00001 0.00001 0.00000 2.63415 R11 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R12 2.64876 -0.00001 0.00001 -0.00002 -0.00002 2.64875 R13 2.05639 0.00000 -0.00001 0.00001 0.00000 2.05639 R14 2.64779 0.00000 0.00000 0.00002 0.00001 2.64780 R15 2.86126 0.00000 0.00002 -0.00003 -0.00001 2.86125 R16 2.63541 0.00000 0.00000 -0.00001 -0.00001 2.63541 R17 2.05564 0.00000 0.00000 0.00000 0.00000 2.05563 R18 2.05358 0.00000 0.00000 0.00001 0.00001 2.05358 R19 2.92919 0.00000 -0.00001 -0.00001 -0.00002 2.92917 R20 2.07627 0.00000 0.00001 -0.00001 0.00000 2.07627 R21 2.07629 0.00000 -0.00001 0.00000 0.00000 2.07629 R22 2.90101 0.00000 0.00000 0.00000 0.00001 2.90102 R23 2.89978 0.00001 0.00000 0.00002 0.00001 2.89979 R24 2.07927 0.00000 0.00000 0.00001 0.00000 2.07928 R25 2.07182 0.00000 0.00000 0.00000 0.00000 2.07182 R26 2.07248 0.00000 0.00000 0.00000 0.00000 2.07249 R27 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 R28 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R29 2.07550 0.00000 0.00000 -0.00001 0.00000 2.07550 R30 2.06897 0.00000 0.00000 0.00000 0.00000 2.06897 R31 2.56101 0.00002 0.00003 0.00002 0.00005 2.56106 R32 2.29154 -0.00005 -0.00002 -0.00005 -0.00006 2.29147 R33 1.84485 0.00000 -0.00001 0.00001 0.00001 1.84486 A1 1.95955 0.00001 0.00012 0.00002 0.00014 1.95969 A2 1.92528 0.00000 -0.00007 0.00003 -0.00003 1.92525 A3 1.91216 0.00000 -0.00004 -0.00003 -0.00007 1.91210 A4 1.91079 0.00000 0.00001 -0.00005 -0.00004 1.91075 A5 1.88205 0.00000 0.00002 0.00001 0.00003 1.88209 A6 1.87144 0.00000 -0.00005 0.00001 -0.00004 1.87140 A7 1.93646 0.00000 -0.00004 -0.00001 -0.00005 1.93642 A8 1.93130 0.00001 0.00005 0.00003 0.00008 1.93137 A9 1.91941 0.00000 0.00001 0.00002 0.00003 1.91945 A10 1.88391 0.00000 -0.00002 -0.00002 -0.00004 1.88387 A11 1.89465 0.00000 0.00000 0.00002 0.00002 1.89467 A12 1.89704 -0.00001 0.00000 -0.00004 -0.00005 1.89699 A13 2.10199 0.00003 0.00005 0.00010 0.00015 2.10215 A14 2.11598 -0.00002 -0.00003 -0.00010 -0.00013 2.11585 A15 2.06480 0.00000 -0.00002 0.00000 -0.00002 2.06478 A16 2.10941 0.00000 0.00002 0.00000 0.00001 2.10943 A17 2.08658 0.00000 -0.00001 0.00001 -0.00001 2.08657 A18 2.08717 0.00000 0.00000 0.00000 -0.00001 2.08716 A19 2.11474 0.00000 0.00000 0.00000 0.00000 2.11474 A20 2.08288 0.00000 -0.00001 0.00000 -0.00002 2.08286 A21 2.08556 0.00000 0.00001 0.00001 0.00002 2.08558 A22 2.05392 0.00000 -0.00001 0.00002 0.00001 2.05392 A23 2.10696 0.00001 0.00003 0.00001 0.00004 2.10700 A24 2.12225 -0.00001 -0.00002 -0.00003 -0.00005 2.12220 A25 2.11856 0.00000 0.00001 -0.00002 -0.00001 2.11855 A26 2.08235 0.00000 -0.00001 0.00001 0.00000 2.08236 A27 2.08227 0.00000 0.00000 0.00001 0.00001 2.08228 A28 2.10492 0.00000 0.00001 0.00000 0.00001 2.10493 A29 2.08831 0.00000 0.00001 0.00002 0.00003 2.08834 A30 2.08992 0.00000 -0.00002 -0.00002 -0.00004 2.08988 A31 2.00074 0.00002 0.00004 0.00003 0.00007 2.00080 A32 1.90476 -0.00001 0.00002 -0.00007 -0.00005 1.90471 A33 1.91229 -0.00001 -0.00004 0.00000 -0.00004 1.91226 A34 1.88845 0.00000 0.00001 -0.00003 -0.00002 1.88844 A35 1.89611 0.00000 -0.00002 0.00005 0.00003 1.89614 A36 1.85592 0.00000 -0.00001 0.00001 0.00000 1.85592 A37 1.92482 -0.00001 0.00001 -0.00007 -0.00006 1.92476 A38 1.95580 0.00001 -0.00002 0.00007 0.00004 1.95585 A39 1.87407 0.00000 0.00001 0.00002 0.00004 1.87411 A40 1.93710 0.00000 0.00002 -0.00001 0.00001 1.93711 A41 1.88521 0.00000 -0.00002 -0.00004 -0.00005 1.88516 A42 1.88389 0.00000 0.00000 0.00002 0.00002 1.88391 A43 1.93977 0.00000 0.00000 -0.00001 -0.00001 1.93976 A44 1.94633 0.00000 -0.00001 0.00000 -0.00001 1.94633 A45 1.93574 0.00000 0.00002 -0.00003 0.00000 1.93574 A46 1.88241 0.00000 -0.00001 0.00000 0.00000 1.88240 A47 1.87726 0.00000 0.00000 0.00002 0.00002 1.87728 A48 1.87946 0.00000 -0.00001 0.00001 0.00000 1.87946 A49 1.93561 0.00000 0.00001 -0.00001 -0.00001 1.93560 A50 1.93398 0.00000 0.00000 0.00000 0.00000 1.93397 A51 1.94847 0.00000 -0.00001 0.00001 0.00000 1.94847 A52 1.87742 0.00000 0.00000 0.00000 0.00000 1.87742 A53 1.88433 0.00000 -0.00001 0.00001 0.00001 1.88434 A54 1.88136 0.00000 0.00001 -0.00001 0.00001 1.88136 A55 1.95407 -0.00003 -0.00009 -0.00004 -0.00013 1.95394 A56 2.19266 0.00004 0.00006 0.00009 0.00015 2.19281 A57 2.13619 -0.00001 0.00003 -0.00005 -0.00002 2.13617 A58 1.85007 0.00000 0.00001 0.00001 0.00002 1.85009 D1 3.08246 0.00000 0.00016 0.00008 0.00025 3.08271 D2 -1.10998 0.00000 0.00014 0.00007 0.00022 -1.10977 D3 0.98607 0.00000 0.00018 0.00005 0.00023 0.98630 D4 -1.06440 0.00000 0.00021 0.00006 0.00027 -1.06413 D5 1.02634 0.00000 0.00019 0.00005 0.00024 1.02658 D6 3.12240 0.00000 0.00023 0.00003 0.00025 3.12265 D7 0.99184 0.00000 0.00009 0.00007 0.00016 0.99199 D8 3.08257 0.00000 0.00006 0.00006 0.00013 3.08270 D9 -1.10455 0.00000 0.00010 0.00004 0.00014 -1.10441 D10 -1.91710 0.00000 -0.00058 -0.00066 -0.00124 -1.91833 D11 1.19302 0.00000 -0.00047 -0.00042 -0.00089 1.19213 D12 2.22158 0.00000 -0.00058 -0.00068 -0.00126 2.22032 D13 -0.95150 0.00000 -0.00047 -0.00044 -0.00091 -0.95241 D14 0.19098 0.00000 -0.00054 -0.00067 -0.00121 0.18977 D15 -2.98209 0.00000 -0.00043 -0.00043 -0.00086 -2.98295 D16 2.55720 -0.00001 -0.00022 0.00054 0.00031 2.55751 D17 -0.60860 0.00000 -0.00022 0.00071 0.00049 -0.60811 D18 -1.56126 0.00000 -0.00011 0.00055 0.00044 -1.56082 D19 1.55613 0.00001 -0.00011 0.00072 0.00062 1.55675 D20 0.47605 0.00000 -0.00011 0.00055 0.00044 0.47649 D21 -2.68975 0.00001 -0.00010 0.00072 0.00062 -2.68913 D22 3.10424 0.00000 0.00008 0.00021 0.00029 3.10453 D23 -0.02902 0.00000 0.00010 0.00001 0.00011 -0.02891 D24 -0.00678 0.00000 -0.00002 -0.00002 -0.00004 -0.00682 D25 -3.14005 0.00000 0.00000 -0.00022 -0.00022 -3.14027 D26 -3.10771 0.00000 -0.00009 -0.00012 -0.00021 -3.10792 D27 0.04264 0.00000 -0.00007 -0.00011 -0.00018 0.04245 D28 0.00306 0.00000 0.00002 0.00011 0.00014 0.00319 D29 -3.12978 0.00000 0.00003 0.00013 0.00016 -3.12962 D30 0.00774 0.00000 -0.00001 -0.00003 -0.00004 0.00771 D31 -3.13067 0.00000 0.00003 -0.00013 -0.00009 -3.13076 D32 3.14101 0.00000 -0.00003 0.00018 0.00014 3.14115 D33 0.00259 0.00000 0.00001 0.00008 0.00009 0.00268 D34 -0.00466 0.00000 0.00005 -0.00003 0.00002 -0.00464 D35 3.12510 0.00000 0.00004 -0.00001 0.00003 3.12514 D36 3.13375 0.00000 0.00000 0.00008 0.00008 3.13383 D37 -0.01967 0.00000 0.00000 0.00009 0.00009 -0.01958 D38 0.00092 0.00000 -0.00005 0.00012 0.00007 0.00099 D39 -3.13911 0.00000 -0.00001 -0.00008 -0.00009 -3.13919 D40 -3.12873 0.00000 -0.00005 0.00011 0.00006 -3.12867 D41 0.01443 0.00000 0.00000 -0.00009 -0.00010 0.01433 D42 -1.32021 0.00000 -0.00022 0.00022 0.00001 -1.32020 D43 0.80073 0.00000 -0.00017 0.00016 -0.00001 0.80072 D44 2.82633 0.00000 -0.00019 0.00013 -0.00006 2.82628 D45 1.80908 0.00000 -0.00022 0.00024 0.00002 1.80910 D46 -2.35317 0.00000 -0.00017 0.00017 0.00000 -2.35316 D47 -0.32756 0.00000 -0.00019 0.00015 -0.00004 -0.32761 D48 -0.00019 0.00000 0.00002 -0.00017 -0.00015 -0.00034 D49 3.13264 0.00000 0.00000 -0.00018 -0.00018 3.13246 D50 3.13984 0.00000 -0.00003 0.00003 0.00001 3.13984 D51 -0.01051 0.00000 -0.00004 0.00002 -0.00002 -0.01053 D52 3.01043 0.00000 0.00014 -0.00019 -0.00005 3.01039 D53 -1.10542 0.00000 0.00016 -0.00020 -0.00005 -1.10546 D54 0.96037 0.00000 0.00015 -0.00012 0.00003 0.96040 D55 0.88060 0.00000 0.00009 -0.00010 -0.00001 0.88059 D56 3.04794 0.00000 0.00010 -0.00011 -0.00001 3.04793 D57 -1.16946 0.00000 0.00010 -0.00003 0.00007 -1.16939 D58 -1.12737 0.00000 0.00010 -0.00013 -0.00002 -1.12739 D59 1.03997 0.00000 0.00012 -0.00014 -0.00002 1.03995 D60 3.10576 0.00000 0.00011 -0.00006 0.00005 3.10581 D61 -3.10711 0.00000 -0.00008 0.00015 0.00006 -3.10704 D62 -1.00602 0.00000 -0.00010 0.00015 0.00005 -1.00597 D63 1.08860 0.00000 -0.00010 0.00015 0.00005 1.08865 D64 0.99801 0.00000 -0.00007 0.00012 0.00004 0.99805 D65 3.09910 0.00000 -0.00009 0.00011 0.00003 3.09913 D66 -1.08947 0.00000 -0.00009 0.00012 0.00003 -1.08944 D67 -1.06394 0.00000 -0.00007 0.00012 0.00005 -1.06390 D68 1.03715 0.00000 -0.00008 0.00011 0.00003 1.03718 D69 3.13176 0.00000 -0.00009 0.00012 0.00003 3.13179 D70 3.10952 0.00000 -0.00009 0.00023 0.00014 3.10966 D71 -1.08987 0.00000 -0.00009 0.00022 0.00013 -1.08975 D72 1.00738 0.00000 -0.00008 0.00022 0.00013 1.00751 D73 -1.01319 0.00000 -0.00008 0.00018 0.00010 -1.01309 D74 1.07060 0.00000 -0.00008 0.00017 0.00009 1.07069 D75 -3.11533 0.00000 -0.00008 0.00017 0.00009 -3.11524 D76 1.04956 0.00000 -0.00010 0.00015 0.00005 1.04961 D77 3.13335 0.00000 -0.00009 0.00013 0.00004 3.13339 D78 -1.05258 0.00000 -0.00009 0.00013 0.00005 -1.05253 D79 3.09348 0.00000 0.00007 -0.00011 -0.00004 3.09344 D80 -0.02481 -0.00001 0.00006 -0.00028 -0.00022 -0.02503 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003451 0.001800 NO RMS Displacement 0.000802 0.001200 YES Predicted change in Energy=-2.785066D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115225 0.340889 0.466982 2 6 0 0.106613 1.684465 1.182908 3 1 0 1.140715 1.775611 1.533207 4 1 0 -0.094671 2.519508 0.506900 5 1 0 -0.561624 1.763022 2.045917 6 6 0 -1.568832 0.146060 0.037963 7 6 0 -2.375218 -0.803896 0.675499 8 6 0 -3.714454 -0.958454 0.321097 9 6 0 -4.292601 -0.176405 -0.688254 10 6 0 -3.478945 0.770185 -1.324784 11 6 0 -2.139661 0.931838 -0.971107 12 1 0 -1.530613 1.668383 -1.488307 13 1 0 -3.901073 1.392967 -2.110434 14 6 0 -5.742714 -0.367317 -1.079732 15 6 0 -6.019584 -1.627451 -1.938833 16 6 0 -7.530963 -1.826239 -2.120244 17 1 0 -7.743966 -2.734024 -2.696926 18 1 0 -8.043988 -1.913073 -1.154819 19 1 0 -7.975648 -0.979418 -2.659271 20 6 0 -5.306239 -1.567805 -3.296142 21 1 0 -5.488437 -2.481364 -3.874247 22 1 0 -5.671146 -0.720257 -3.891783 23 1 0 -4.223807 -1.452778 -3.178653 24 1 0 -5.626226 -2.494319 -1.387034 25 1 0 -6.355908 -0.430534 -0.170240 26 1 0 -6.094932 0.516604 -1.629113 27 1 0 -4.321425 -1.697700 0.840006 28 1 0 -1.952996 -1.424323 1.462984 29 6 0 0.792210 0.234999 -0.751136 30 8 0 1.194099 -1.039924 -0.974234 31 1 0 1.728063 -1.014748 -1.791134 32 8 0 1.116028 1.153950 -1.472980 33 1 0 0.148755 -0.481148 1.140342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538492 0.000000 3 H 2.184640 1.095621 0.000000 4 H 2.179081 1.093068 1.769991 0.000000 5 H 2.171353 1.094302 1.777918 1.777326 0.000000 6 C 1.528067 2.546508 3.497547 2.833073 2.767836 7 C 2.541963 3.550899 4.444244 4.034145 3.428737 8 C 3.829364 4.725282 5.702368 5.023303 4.507968 9 C 4.364932 5.130026 6.185967 5.130200 5.015701 10 C 3.835274 4.469972 5.524514 4.227115 4.567068 11 C 2.552579 3.201870 4.212411 2.981138 3.504782 12 H 2.754763 3.133075 4.034482 2.601383 3.665875 13 H 4.699211 5.195442 6.232349 4.754811 5.344541 14 C 5.878989 6.598786 7.668193 6.538466 6.414960 15 C 6.672613 7.631798 8.654813 7.634361 7.560613 16 C 8.147598 9.031524 10.075666 9.004767 8.877577 17 H 8.812666 9.808555 10.824435 9.817118 9.711026 18 H 8.400944 9.210838 10.256249 9.252066 8.929958 19 H 8.561712 9.337106 10.405534 9.185691 9.199322 20 C 6.689607 7.741971 8.721483 7.637388 7.883107 21 H 7.462090 8.615888 9.555525 8.561301 8.794126 22 H 7.140946 8.057150 9.058771 7.806508 8.217674 23 H 5.778264 6.900582 7.835957 6.812644 7.144864 24 H 6.468919 7.545348 8.517723 7.702178 7.453878 25 H 6.320385 6.933138 7.998011 6.954448 6.580028 26 H 6.338878 6.908727 7.996246 6.676623 6.758468 27 H 4.689041 5.582485 6.509946 5.980071 5.250421 28 H 2.735946 3.739652 4.451467 4.463325 3.526315 29 C 1.522650 2.512275 2.777259 2.754668 3.462836 30 O 2.387065 3.641179 3.770590 4.065002 4.478882 31 H 3.214740 4.331256 4.379763 4.592852 5.261335 32 O 2.437315 2.890347 3.069892 2.692669 3.945647 33 H 1.094917 2.166441 2.496255 3.076433 2.522103 6 7 8 9 10 6 C 0.000000 7 C 1.399688 0.000000 8 C 2.429776 1.393931 0.000000 9 C 2.837304 2.435144 1.401657 0.000000 10 C 2.427991 2.774361 2.398454 1.401157 0.000000 11 C 1.400540 2.404073 2.779023 2.437901 1.394597 12 H 2.156021 3.392282 3.865666 3.416417 2.151626 13 H 3.407306 3.862107 3.387677 2.153792 1.087794 14 C 4.351332 3.822495 2.534877 1.514110 2.545312 15 C 5.182881 4.560086 3.296735 2.579138 3.546909 16 C 6.640394 5.953409 4.612910 3.906346 4.877810 17 H 7.342124 6.627375 5.338359 4.742162 5.687940 18 H 6.898580 6.059315 4.672739 4.160120 5.297960 19 H 7.041950 6.520454 5.200077 4.253772 5.006227 20 C 5.293562 4.994835 3.998688 3.124826 3.562507 21 H 6.129604 5.762484 4.802830 4.110160 4.594605 22 H 5.746511 5.632957 4.651208 3.529697 3.690074 23 H 4.466743 4.323519 3.571000 2.799276 2.988848 24 H 5.046253 4.204834 2.988555 2.763978 3.907900 25 H 4.826169 4.086634 2.738137 2.142465 3.324398 26 H 4.837564 4.570692 3.412592 2.147993 2.645809 27 H 3.408738 2.147946 1.088193 2.156559 3.389181 28 H 2.155081 1.087812 2.150273 3.414509 3.862129 29 C 2.491005 3.625905 4.783726 5.101814 4.342609 30 O 3.172521 3.939207 5.077245 5.561594 5.023616 31 H 3.944945 4.792249 5.838295 6.177990 5.524165 32 O 3.241491 4.542898 5.569068 5.624847 4.613351 33 H 2.135119 2.586635 3.977860 4.812719 4.561018 11 12 13 14 15 11 C 0.000000 12 H 1.086708 0.000000 13 H 2.147855 2.466166 0.000000 14 C 3.831657 4.696041 2.748197 0.000000 15 C 4.747658 5.587160 3.693300 1.550049 0.000000 16 C 6.163898 6.972512 4.851751 2.531591 1.535153 17 H 6.915579 7.710233 5.669555 3.495945 2.184651 18 H 6.556550 7.440570 5.385801 2.773240 2.189628 19 H 6.368794 7.065442 4.746746 2.802785 2.182926 20 C 4.656310 5.291175 3.485193 2.558154 1.534505 21 H 5.593968 6.211077 4.543260 3.513285 2.181080 22 H 4.871463 5.350356 3.282085 2.835016 2.181380 23 H 3.860481 4.455581 3.056716 2.809052 2.189173 24 H 4.905882 5.840581 4.313984 2.152241 1.100306 25 H 4.502686 5.424594 3.621564 1.098717 2.161862 26 H 4.031074 4.709503 2.410954 1.098723 2.167621 27 H 3.867129 4.953805 4.293485 2.734113 3.257395 28 H 3.392807 4.295737 4.949894 4.684510 5.305729 29 C 3.021562 2.827281 5.021502 6.570844 7.160997 30 O 3.873217 3.875985 5.759401 6.970144 7.301566 31 H 4.406919 4.232005 6.130760 7.532448 7.773240 32 O 3.301624 2.696217 5.063080 7.036422 7.672690 33 H 3.419296 3.788213 5.520956 6.296911 6.988829 16 17 18 19 20 16 C 0.000000 17 H 1.096361 0.000000 18 H 1.096713 1.772587 0.000000 19 H 1.097907 1.770237 1.771936 0.000000 20 C 2.529609 2.767966 3.492813 2.806697 0.000000 21 H 2.770854 2.556821 3.774796 3.149322 1.096354 22 H 2.796509 3.127223 3.813680 2.626210 1.098308 23 H 3.492419 3.776927 4.347592 3.817085 1.094850 24 H 2.147546 2.501619 2.497467 3.071367 2.146046 25 H 2.670442 3.690110 2.452944 3.019951 3.488044 26 H 2.791471 3.798174 3.150731 2.614651 2.783125 27 H 4.368150 5.029676 4.228852 5.110207 4.253757 28 H 6.641896 7.249517 6.647703 7.311858 5.823582 29 C 8.683223 9.244863 9.102503 9.054895 6.849689 30 O 8.835064 9.258869 9.281016 9.323480 6.922739 31 H 9.300345 9.669318 9.833864 9.742532 7.214731 32 O 9.169020 9.752634 9.665079 9.413666 7.209534 33 H 8.450962 9.060635 8.627816 8.982831 7.114785 21 22 23 24 25 21 H 0.000000 22 H 1.770646 0.000000 23 H 1.772324 1.771985 0.000000 24 H 2.491060 3.069703 2.502296 0.000000 25 H 4.321815 3.795091 3.826407 2.504443 0.000000 26 H 3.794243 2.613254 3.127403 3.056787 1.758832 27 H 4.919372 5.016668 4.027298 2.701261 2.601044 28 H 6.488660 6.556972 5.167416 4.770756 4.800070 29 C 7.521899 7.249217 5.822529 7.003560 7.202497 30 O 7.425909 7.466316 5.863755 6.985879 7.617111 31 H 7.652986 7.697256 6.127139 7.512523 8.265543 32 O 7.912051 7.445065 6.182086 7.666501 7.748390 33 H 7.805440 7.697447 6.222304 6.617468 6.635573 26 27 28 29 30 26 H 0.000000 27 H 3.760986 0.000000 28 H 5.521222 2.464202 0.000000 29 C 6.948587 5.693533 3.897670 0.000000 30 O 7.482087 5.843384 3.999000 1.355255 0.000000 31 H 7.973114 6.632166 4.930237 1.875975 0.976257 32 O 7.240754 6.561075 4.968530 1.212596 2.251206 33 H 6.902826 4.642489 2.326163 2.122402 2.424130 31 32 33 31 H 0.000000 32 O 2.275755 0.000000 33 H 3.372313 3.230885 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.833897 0.558189 0.358567 2 6 0 3.560446 1.549057 -0.567321 3 1 0 4.635798 1.564266 -0.358102 4 1 0 3.425250 1.268039 -1.614961 5 1 0 3.162847 2.557986 -0.420779 6 6 0 1.320317 0.572749 0.149163 7 6 0 0.473697 1.102096 1.130057 8 6 0 -0.904535 1.159904 0.929609 9 6 0 -1.486162 0.682924 -0.253117 10 6 0 -0.633367 0.151127 -1.229423 11 6 0 0.746567 0.094871 -1.035724 12 1 0 1.382349 -0.330942 -1.807345 13 1 0 -1.056367 -0.224569 -2.158519 14 6 0 -2.986440 0.731230 -0.451517 15 6 0 -3.777347 -0.344417 0.335949 16 6 0 -5.286503 -0.091024 0.213738 17 1 0 -5.858798 -0.823817 0.794686 18 1 0 -5.556958 0.908889 0.574027 19 1 0 -5.613493 -0.168682 -0.831464 20 6 0 -3.420648 -1.767211 -0.114748 21 1 0 -3.965950 -2.512824 0.475758 22 1 0 -3.686406 -1.920585 -1.169324 23 1 0 -2.349856 -1.968368 -0.006876 24 1 0 -3.500491 -0.245348 1.396236 25 1 0 -3.357970 1.720099 -0.149385 26 1 0 -3.219816 0.626643 -1.520063 27 1 0 -1.538661 1.585747 1.704662 28 1 0 0.897833 1.480142 2.057701 29 6 0 3.362920 -0.853020 0.141576 30 8 0 3.356172 -1.578246 1.286442 31 1 0 3.665994 -2.471001 1.041336 32 8 0 3.729724 -1.314954 -0.917887 33 1 0 3.030480 0.821070 1.403121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572303 0.2543512 0.2422623 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.8042401062 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.18D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000208 0.000008 0.000024 Ang= -0.02 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) = -656.704410555 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0096 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 0.000001592 0.000004359 0.000003057 2 6 0.000000869 -0.000005570 -0.000000048 3 1 0.000000400 -0.000000110 -0.000000288 4 1 0.000000885 0.000001860 0.000001107 5 1 0.000000033 0.000002131 -0.000001639 6 6 -0.000003365 -0.000018758 0.000006593 7 6 0.000005541 0.000006467 -0.000004527 8 6 -0.000005390 0.000004773 -0.000005295 9 6 0.000004074 -0.000007735 0.000012462 10 6 0.000006282 0.000002781 -0.000005956 11 6 -0.000004721 0.000003992 -0.000002199 12 1 0.000002152 -0.000000925 -0.000000050 13 1 0.000000755 -0.000000695 -0.000000285 14 6 -0.000004591 -0.000001876 -0.000005503 15 6 0.000002805 0.000005809 0.000002362 16 6 -0.000008854 0.000001189 -0.000003716 17 1 -0.000000534 0.000001650 -0.000000171 18 1 0.000000527 0.000002481 -0.000001408 19 1 0.000001367 0.000001561 -0.000001305 20 6 0.000000166 -0.000000966 -0.000001154 21 1 -0.000000740 -0.000000546 0.000001525 22 1 0.000001391 -0.000000700 0.000000197 23 1 -0.000000854 -0.000000274 0.000000013 24 1 -0.000000223 0.000002056 0.000000188 25 1 0.000000267 0.000002289 -0.000001989 26 1 0.000001585 0.000000897 -0.000003163 27 1 0.000000725 0.000003978 0.000000640 28 1 -0.000002446 0.000001743 0.000002106 29 6 0.000002940 0.000017305 -0.000001712 30 8 -0.000000825 -0.000016342 0.000002541 31 1 -0.000000830 -0.000002415 0.000004653 32 8 -0.000004017 -0.000008498 0.000004878 33 1 0.000003034 -0.000001910 -0.000001914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018758 RMS 0.000004540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011080 RMS 0.000002647 Search for a local minimum. Step number 29 out of a maximum of 181 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 21 22 23 24 25 26 27 28 29 DE= 4.41D-08 DEPred=-2.79D-08 R=-1.58D+00 Trust test=-1.58D+00 RLast= 3.10D-03 DXMaxT set to 4.95D-01 ITU= -1 0 0 1 1 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 -1 ITU= 0 -1 0 0 1 0 0 0 0 Eigenvalues --- 0.00161 0.00200 0.00220 0.00239 0.00245 Eigenvalues --- 0.00268 0.00385 0.01288 0.01486 0.01751 Eigenvalues --- 0.01764 0.01766 0.01802 0.01812 0.01887 Eigenvalues --- 0.01958 0.02372 0.03373 0.03890 0.04207 Eigenvalues --- 0.04695 0.04744 0.04839 0.04987 0.05182 Eigenvalues --- 0.05363 0.05367 0.05442 0.05460 0.05502 Eigenvalues --- 0.05557 0.06301 0.09432 0.13010 0.14693 Eigenvalues --- 0.15324 0.15649 0.15777 0.15861 0.15983 Eigenvalues --- 0.15996 0.16001 0.16006 0.16016 0.16031 Eigenvalues --- 0.16049 0.16088 0.16741 0.16905 0.17047 Eigenvalues --- 0.18066 0.18933 0.20536 0.21676 0.22737 Eigenvalues --- 0.23069 0.23555 0.24149 0.25559 0.26865 Eigenvalues --- 0.28298 0.28390 0.28670 0.28804 0.30036 Eigenvalues --- 0.31064 0.32651 0.34601 0.34722 0.34751 Eigenvalues --- 0.34781 0.34796 0.34810 0.34812 0.34813 Eigenvalues --- 0.34815 0.34815 0.34819 0.34829 0.34850 Eigenvalues --- 0.34892 0.34979 0.35092 0.35234 0.36507 Eigenvalues --- 0.38438 0.40089 0.41104 0.41840 0.42008 Eigenvalues --- 0.42450 0.46123 0.78228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.52287390D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94726 0.14857 -0.18871 0.07791 0.01497 Iteration 1 RMS(Cart)= 0.00009904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90733 0.00000 0.00000 0.00000 0.00000 2.90732 R2 2.88763 0.00000 0.00000 0.00001 0.00001 2.88764 R3 2.87739 -0.00001 0.00000 -0.00001 -0.00001 2.87738 R4 2.06909 0.00000 0.00001 0.00000 0.00000 2.06910 R5 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 R6 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R7 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 R8 2.64503 -0.00001 0.00000 -0.00002 -0.00002 2.64501 R9 2.64664 0.00000 0.00000 0.00001 0.00002 2.64665 R10 2.63415 0.00000 0.00000 0.00001 0.00001 2.63416 R11 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R12 2.64875 0.00000 0.00000 -0.00001 -0.00001 2.64874 R13 2.05639 0.00000 -0.00001 0.00000 -0.00001 2.05638 R14 2.64780 0.00000 0.00000 0.00001 0.00001 2.64781 R15 2.86125 0.00001 0.00002 0.00000 0.00002 2.86128 R16 2.63541 0.00000 0.00000 -0.00001 -0.00001 2.63540 R17 2.05563 0.00000 0.00000 0.00000 0.00000 2.05563 R18 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R19 2.92917 0.00000 0.00000 -0.00002 -0.00001 2.92915 R20 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.90102 0.00001 0.00001 0.00001 0.00002 2.90104 R23 2.89979 0.00000 0.00000 0.00000 0.00000 2.89979 R24 2.07928 0.00000 0.00000 0.00000 0.00000 2.07928 R25 2.07182 0.00000 0.00000 0.00000 0.00000 2.07182 R26 2.07249 0.00000 0.00000 0.00000 0.00000 2.07248 R27 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 R28 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R29 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 R30 2.06897 0.00000 0.00000 0.00000 0.00000 2.06896 R31 2.56106 0.00001 0.00003 0.00001 0.00004 2.56110 R32 2.29147 -0.00001 -0.00001 -0.00001 -0.00002 2.29146 R33 1.84486 0.00000 -0.00001 0.00000 0.00000 1.84486 A1 1.95969 0.00000 0.00002 0.00000 0.00003 1.95971 A2 1.92525 0.00000 -0.00002 0.00003 0.00000 1.92525 A3 1.91210 0.00000 0.00000 0.00001 0.00001 1.91211 A4 1.91075 0.00000 0.00000 -0.00003 -0.00003 1.91072 A5 1.88209 0.00000 0.00001 0.00002 0.00003 1.88211 A6 1.87140 0.00000 -0.00002 -0.00003 -0.00005 1.87135 A7 1.93642 0.00000 -0.00001 0.00001 0.00000 1.93641 A8 1.93137 0.00000 0.00002 0.00001 0.00003 1.93140 A9 1.91945 0.00000 0.00000 0.00001 0.00001 1.91945 A10 1.88387 0.00000 -0.00001 -0.00001 -0.00002 1.88386 A11 1.89467 0.00000 0.00001 0.00000 0.00000 1.89468 A12 1.89699 0.00000 -0.00001 -0.00002 -0.00002 1.89697 A13 2.10215 0.00001 0.00002 0.00003 0.00005 2.10219 A14 2.11585 -0.00001 -0.00001 -0.00003 -0.00004 2.11581 A15 2.06478 0.00000 -0.00001 0.00000 -0.00001 2.06477 A16 2.10943 0.00000 0.00001 0.00000 0.00000 2.10943 A17 2.08657 0.00000 -0.00001 0.00001 0.00000 2.08657 A18 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A19 2.11474 0.00000 0.00000 0.00000 0.00001 2.11474 A20 2.08286 0.00000 -0.00001 -0.00001 -0.00001 2.08285 A21 2.08558 0.00000 0.00000 0.00000 0.00001 2.08559 A22 2.05392 0.00000 -0.00001 0.00000 -0.00001 2.05392 A23 2.10700 0.00001 0.00003 0.00001 0.00004 2.10704 A24 2.12220 -0.00001 -0.00002 -0.00002 -0.00003 2.12217 A25 2.11855 0.00000 0.00000 -0.00001 0.00000 2.11855 A26 2.08236 0.00000 0.00000 0.00000 -0.00001 2.08235 A27 2.08228 0.00000 0.00000 0.00001 0.00001 2.08229 A28 2.10493 0.00000 0.00001 0.00000 0.00001 2.10494 A29 2.08834 0.00000 0.00000 -0.00001 0.00000 2.08833 A30 2.08988 0.00000 -0.00001 0.00000 0.00000 2.08988 A31 2.00080 0.00001 0.00004 0.00000 0.00004 2.00084 A32 1.90471 0.00000 -0.00001 0.00000 -0.00001 1.90470 A33 1.91226 0.00000 -0.00002 -0.00001 -0.00002 1.91224 A34 1.88844 0.00000 0.00000 0.00000 0.00000 1.88844 A35 1.89614 0.00000 -0.00002 0.00000 -0.00002 1.89612 A36 1.85592 0.00000 0.00000 0.00000 0.00001 1.85593 A37 1.92476 0.00000 0.00001 0.00000 0.00000 1.92476 A38 1.95585 0.00000 0.00000 0.00000 0.00000 1.95585 A39 1.87411 0.00000 0.00000 0.00000 0.00000 1.87411 A40 1.93711 0.00000 -0.00001 -0.00001 -0.00001 1.93710 A41 1.88516 0.00000 0.00000 0.00001 0.00001 1.88516 A42 1.88391 0.00000 0.00000 0.00000 0.00000 1.88391 A43 1.93976 0.00000 0.00000 0.00000 0.00000 1.93976 A44 1.94633 0.00000 -0.00001 0.00000 -0.00001 1.94632 A45 1.93574 0.00000 0.00001 -0.00001 0.00000 1.93574 A46 1.88240 0.00000 0.00000 0.00000 0.00000 1.88241 A47 1.87728 0.00000 0.00000 0.00000 0.00001 1.87729 A48 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A49 1.93560 0.00000 0.00000 0.00000 -0.00001 1.93559 A50 1.93397 0.00000 0.00000 0.00000 0.00000 1.93397 A51 1.94847 0.00000 0.00000 0.00000 0.00000 1.94848 A52 1.87742 0.00000 0.00000 0.00000 0.00001 1.87743 A53 1.88434 0.00000 0.00000 0.00001 0.00001 1.88434 A54 1.88136 0.00000 0.00000 -0.00001 0.00000 1.88136 A55 1.95394 -0.00001 -0.00004 0.00000 -0.00005 1.95390 A56 2.19281 0.00000 0.00003 0.00000 0.00003 2.19284 A57 2.13617 0.00001 0.00002 0.00000 0.00001 2.13619 A58 1.85009 0.00000 0.00000 0.00000 0.00000 1.85009 D1 3.08271 0.00000 0.00004 0.00001 0.00006 3.08277 D2 -1.10977 0.00000 0.00004 0.00001 0.00006 -1.10971 D3 0.98630 0.00000 0.00005 0.00000 0.00005 0.98635 D4 -1.06413 0.00000 0.00004 0.00000 0.00005 -1.06408 D5 1.02658 0.00000 0.00004 0.00000 0.00004 1.02662 D6 3.12265 0.00000 0.00004 -0.00001 0.00004 3.12268 D7 0.99199 0.00000 0.00001 -0.00001 0.00000 0.99199 D8 3.08270 0.00000 0.00001 -0.00002 -0.00001 3.08269 D9 -1.10441 0.00000 0.00001 -0.00003 -0.00001 -1.10443 D10 -1.91833 0.00000 0.00001 0.00002 0.00004 -1.91830 D11 1.19213 0.00000 -0.00002 -0.00001 -0.00003 1.19210 D12 2.22032 0.00000 0.00003 0.00000 0.00003 2.22035 D13 -0.95241 0.00000 0.00000 -0.00003 -0.00004 -0.95244 D14 0.18977 0.00000 0.00004 0.00005 0.00009 0.18986 D15 -2.98295 0.00000 0.00001 0.00001 0.00002 -2.98293 D16 2.55751 0.00000 0.00005 0.00002 0.00007 2.55758 D17 -0.60811 0.00000 0.00006 -0.00003 0.00003 -0.60808 D18 -1.56082 0.00000 0.00007 0.00002 0.00009 -1.56073 D19 1.55675 0.00000 0.00007 -0.00002 0.00005 1.55679 D20 0.47649 0.00000 0.00007 0.00001 0.00008 0.47657 D21 -2.68913 0.00000 0.00008 -0.00004 0.00004 -2.68909 D22 3.10453 0.00000 -0.00004 0.00000 -0.00004 3.10449 D23 -0.02891 0.00000 0.00001 -0.00001 0.00000 -0.02891 D24 -0.00682 0.00000 -0.00001 0.00004 0.00002 -0.00680 D25 -3.14027 0.00000 0.00004 0.00003 0.00006 -3.14021 D26 -3.10792 0.00000 0.00002 0.00000 0.00001 -3.10791 D27 0.04245 0.00000 0.00000 0.00002 0.00002 0.04248 D28 0.00319 0.00000 -0.00001 -0.00004 -0.00005 0.00314 D29 -3.12962 0.00000 -0.00002 -0.00002 -0.00004 -3.12966 D30 0.00771 0.00000 0.00001 0.00000 0.00001 0.00772 D31 -3.13076 0.00000 0.00003 0.00001 0.00004 -3.13073 D32 3.14115 0.00000 -0.00004 0.00001 -0.00003 3.14112 D33 0.00268 0.00000 -0.00002 0.00002 0.00000 0.00267 D34 -0.00464 0.00000 0.00001 -0.00003 -0.00002 -0.00465 D35 3.12514 0.00000 -0.00001 0.00006 0.00005 3.12518 D36 3.13383 0.00000 0.00000 -0.00004 -0.00004 3.13379 D37 -0.01958 0.00000 -0.00003 0.00005 0.00002 -0.01956 D38 0.00099 0.00000 -0.00004 0.00003 -0.00001 0.00098 D39 -3.13919 0.00000 0.00001 0.00003 0.00004 -3.13916 D40 -3.12867 0.00000 -0.00002 -0.00006 -0.00008 -3.12874 D41 0.01433 0.00000 0.00003 -0.00006 -0.00002 0.01431 D42 -1.32020 0.00000 -0.00012 0.00001 -0.00011 -1.32031 D43 0.80072 0.00000 -0.00010 0.00001 -0.00009 0.80063 D44 2.82628 0.00000 -0.00011 0.00001 -0.00010 2.82618 D45 1.80910 0.00000 -0.00015 0.00010 -0.00005 1.80906 D46 -2.35316 0.00000 -0.00013 0.00010 -0.00002 -2.35319 D47 -0.32761 0.00000 -0.00013 0.00010 -0.00003 -0.32764 D48 -0.00034 0.00000 0.00004 0.00001 0.00005 -0.00029 D49 3.13246 0.00000 0.00005 -0.00002 0.00004 3.13250 D50 3.13984 0.00000 -0.00001 0.00001 0.00000 3.13984 D51 -0.01053 0.00000 0.00000 -0.00002 -0.00002 -0.01055 D52 3.01039 0.00000 -0.00002 0.00005 0.00004 3.01042 D53 -1.10546 0.00000 -0.00002 0.00004 0.00002 -1.10544 D54 0.96040 0.00000 -0.00002 0.00004 0.00002 0.96042 D55 0.88059 0.00000 -0.00003 0.00005 0.00002 0.88061 D56 3.04793 0.00000 -0.00004 0.00004 0.00000 3.04793 D57 -1.16939 0.00000 -0.00004 0.00004 0.00001 -1.16939 D58 -1.12739 0.00000 -0.00003 0.00005 0.00002 -1.12737 D59 1.03995 0.00000 -0.00003 0.00004 0.00000 1.03995 D60 3.10581 0.00000 -0.00003 0.00004 0.00001 3.10582 D61 -3.10704 0.00000 -0.00004 0.00000 -0.00003 -3.10708 D62 -1.00597 0.00000 -0.00004 0.00000 -0.00004 -1.00601 D63 1.08865 0.00000 -0.00004 0.00001 -0.00004 1.08861 D64 0.99805 0.00000 -0.00004 0.00001 -0.00003 0.99802 D65 3.09913 0.00000 -0.00004 0.00001 -0.00003 3.09909 D66 -1.08944 0.00000 -0.00005 0.00001 -0.00003 -1.08948 D67 -1.06390 0.00000 -0.00004 0.00001 -0.00003 -1.06392 D68 1.03718 0.00000 -0.00004 0.00001 -0.00003 1.03715 D69 3.13179 0.00000 -0.00004 0.00001 -0.00003 3.13176 D70 3.10966 0.00000 -0.00004 0.00003 -0.00001 3.10964 D71 -1.08975 0.00000 -0.00004 0.00003 -0.00001 -1.08976 D72 1.00751 0.00000 -0.00004 0.00002 -0.00002 1.00750 D73 -1.01309 0.00000 -0.00004 0.00002 -0.00002 -1.01311 D74 1.07069 0.00000 -0.00004 0.00002 -0.00002 1.07067 D75 -3.11524 0.00000 -0.00004 0.00001 -0.00002 -3.11526 D76 1.04961 0.00000 -0.00004 0.00003 -0.00002 1.04960 D77 3.13339 0.00000 -0.00004 0.00003 -0.00002 3.13338 D78 -1.05253 0.00000 -0.00004 0.00002 -0.00002 -1.05255 D79 3.09344 0.00000 0.00003 -0.00002 0.00001 3.09345 D80 -0.02503 0.00000 0.00002 0.00003 0.00005 -0.02498 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000327 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-3.350721D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5385 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5281 -DE/DX = 0.0 ! ! R3 R(1,29) 1.5226 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0956 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0931 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0943 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3997 -DE/DX = 0.0 ! ! R9 R(6,11) 1.4005 -DE/DX = 0.0 ! ! R10 R(7,8) 1.3939 -DE/DX = 0.0 ! ! R11 R(7,28) 1.0878 -DE/DX = 0.0 ! ! R12 R(8,9) 1.4017 -DE/DX = 0.0 ! ! R13 R(8,27) 1.0882 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4012 -DE/DX = 0.0 ! ! R15 R(9,14) 1.5141 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3946 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0867 -DE/DX = 0.0 ! ! R19 R(14,15) 1.55 -DE/DX = 0.0 ! ! R20 R(14,25) 1.0987 -DE/DX = 0.0 ! ! R21 R(14,26) 1.0987 -DE/DX = 0.0 ! ! R22 R(15,16) 1.5352 -DE/DX = 0.0 ! ! R23 R(15,20) 1.5345 -DE/DX = 0.0 ! ! R24 R(15,24) 1.1003 -DE/DX = 0.0 ! ! R25 R(16,17) 1.0964 -DE/DX = 0.0 ! ! R26 R(16,18) 1.0967 -DE/DX = 0.0 ! ! R27 R(16,19) 1.0979 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0964 -DE/DX = 0.0 ! ! R29 R(20,22) 1.0983 -DE/DX = 0.0 ! ! R30 R(20,23) 1.0948 -DE/DX = 0.0 ! ! R31 R(29,30) 1.3553 -DE/DX = 0.0 ! ! R32 R(29,32) 1.2126 -DE/DX = 0.0 ! ! R33 R(30,31) 0.9763 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.2818 -DE/DX = 0.0 ! ! A2 A(2,1,29) 110.3085 -DE/DX = 0.0 ! ! A3 A(2,1,33) 109.5551 -DE/DX = 0.0 ! ! A4 A(6,1,29) 109.4779 -DE/DX = 0.0 ! ! A5 A(6,1,33) 107.8356 -DE/DX = 0.0 ! ! A6 A(29,1,33) 107.2232 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9485 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.6595 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.9762 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.938 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5567 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.6897 -DE/DX = 0.0 ! ! A13 A(1,6,7) 120.444 -DE/DX = 0.0 ! ! A14 A(1,6,11) 121.2294 -DE/DX = 0.0 ! ! A15 A(7,6,11) 118.3033 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.8612 -DE/DX = 0.0 ! ! A17 A(6,7,28) 119.5516 -DE/DX = 0.0 ! ! A18 A(8,7,28) 119.5856 -DE/DX = 0.0 ! ! A19 A(7,8,9) 121.1654 -DE/DX = 0.0 ! ! A20 A(7,8,27) 119.3391 -DE/DX = 0.0 ! ! A21 A(9,8,27) 119.4952 -DE/DX = 0.0 ! ! A22 A(8,9,10) 117.6811 -DE/DX = 0.0 ! ! A23 A(8,9,14) 120.7222 -DE/DX = 0.0 ! ! A24 A(10,9,14) 121.5931 -DE/DX = 0.0 ! ! A25 A(9,10,11) 121.3839 -DE/DX = 0.0 ! ! A26 A(9,10,13) 119.3103 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.3057 -DE/DX = 0.0 ! ! A28 A(6,11,10) 120.6038 -DE/DX = 0.0 ! ! A29 A(6,11,12) 119.6529 -DE/DX = 0.0 ! ! A30 A(10,11,12) 119.7414 -DE/DX = 0.0 ! ! A31 A(9,14,15) 114.6375 -DE/DX = 0.0 ! ! A32 A(9,14,25) 109.1317 -DE/DX = 0.0 ! ! A33 A(9,14,26) 109.5643 -DE/DX = 0.0 ! ! A34 A(15,14,25) 108.1994 -DE/DX = 0.0 ! ! A35 A(15,14,26) 108.641 -DE/DX = 0.0 ! ! A36 A(25,14,26) 106.3367 -DE/DX = 0.0 ! ! A37 A(14,15,16) 110.2807 -DE/DX = 0.0 ! ! A38 A(14,15,20) 112.0617 -DE/DX = 0.0 ! ! A39 A(14,15,24) 107.3784 -DE/DX = 0.0 ! ! A40 A(16,15,20) 110.9884 -DE/DX = 0.0 ! ! A41 A(16,15,24) 108.0115 -DE/DX = 0.0 ! ! A42 A(20,15,24) 107.9399 -DE/DX = 0.0 ! ! A43 A(15,16,17) 111.14 -DE/DX = 0.0 ! ! A44 A(15,16,18) 111.5164 -DE/DX = 0.0 ! ! A45 A(15,16,19) 110.9098 -DE/DX = 0.0 ! ! A46 A(17,16,18) 107.8538 -DE/DX = 0.0 ! ! A47 A(17,16,19) 107.5602 -DE/DX = 0.0 ! ! A48 A(18,16,19) 107.6853 -DE/DX = 0.0 ! ! A49 A(15,20,21) 110.9016 -DE/DX = 0.0 ! ! A50 A(15,20,22) 110.8085 -DE/DX = 0.0 ! ! A51 A(15,20,23) 111.6393 -DE/DX = 0.0 ! ! A52 A(21,20,22) 107.5682 -DE/DX = 0.0 ! ! A53 A(21,20,23) 107.9646 -DE/DX = 0.0 ! ! A54 A(22,20,23) 107.7942 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.9527 -DE/DX = 0.0 ! ! A56 A(1,29,32) 125.6389 -DE/DX = 0.0 ! ! A57 A(30,29,32) 122.3937 -DE/DX = 0.0 ! ! A58 A(29,30,31) 106.0025 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 176.6263 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -63.5851 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 56.511 -DE/DX = 0.0 ! ! D4 D(29,1,2,3) -60.9702 -DE/DX = 0.0 ! ! D5 D(29,1,2,4) 58.8185 -DE/DX = 0.0 ! ! D6 D(29,1,2,5) 178.9145 -DE/DX = 0.0 ! ! D7 D(33,1,2,3) 56.8371 -DE/DX = 0.0 ! ! D8 D(33,1,2,4) 176.6258 -DE/DX = 0.0 ! ! D9 D(33,1,2,5) -63.2782 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -109.9125 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) 68.3039 -DE/DX = 0.0 ! ! D12 D(29,1,6,7) 127.2147 -DE/DX = 0.0 ! ! D13 D(29,1,6,11) -54.5689 -DE/DX = 0.0 ! ! D14 D(33,1,6,7) 10.873 -DE/DX = 0.0 ! ! D15 D(33,1,6,11) -170.9106 -DE/DX = 0.0 ! ! D16 D(2,1,29,30) 146.5347 -DE/DX = 0.0 ! ! D17 D(2,1,29,32) -34.842 -DE/DX = 0.0 ! ! D18 D(6,1,29,30) -89.4284 -DE/DX = 0.0 ! ! D19 D(6,1,29,32) 89.195 -DE/DX = 0.0 ! ! D20 D(33,1,29,30) 27.3007 -DE/DX = 0.0 ! ! D21 D(33,1,29,32) -154.0759 -DE/DX = 0.0 ! ! D22 D(1,6,7,8) 177.8767 -DE/DX = 0.0 ! ! D23 D(1,6,7,28) -1.6564 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -0.391 -DE/DX = 0.0 ! ! D25 D(11,6,7,28) -179.9241 -DE/DX = 0.0 ! ! D26 D(1,6,11,10) -178.0706 -DE/DX = 0.0 ! ! D27 D(1,6,11,12) 2.4324 -DE/DX = 0.0 ! ! D28 D(7,6,11,10) 0.1829 -DE/DX = 0.0 ! ! D29 D(7,6,11,12) -179.3141 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 0.4416 -DE/DX = 0.0 ! ! D31 D(6,7,8,27) -179.3796 -DE/DX = 0.0 ! ! D32 D(28,7,8,9) 179.9745 -DE/DX = 0.0 ! ! D33 D(28,7,8,27) 0.1534 -DE/DX = 0.0 ! ! D34 D(7,8,9,10) -0.2656 -DE/DX = 0.0 ! ! D35 D(7,8,9,14) 179.0571 -DE/DX = 0.0 ! ! D36 D(27,8,9,10) 179.5553 -DE/DX = 0.0 ! ! D37 D(27,8,9,14) -1.122 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) 0.0569 -DE/DX = 0.0 ! ! D39 D(8,9,10,13) -179.8626 -DE/DX = 0.0 ! ! D40 D(14,9,10,11) -179.2595 -DE/DX = 0.0 ! ! D41 D(14,9,10,13) 0.821 -DE/DX = 0.0 ! ! D42 D(8,9,14,15) -75.642 -DE/DX = 0.0 ! ! D43 D(8,9,14,25) 45.8778 -DE/DX = 0.0 ! ! D44 D(8,9,14,26) 161.9337 -DE/DX = 0.0 ! ! D45 D(10,9,14,15) 103.6539 -DE/DX = 0.0 ! ! D46 D(10,9,14,25) -134.8264 -DE/DX = 0.0 ! ! D47 D(10,9,14,26) -18.7704 -DE/DX = 0.0 ! ! D48 D(9,10,11,6) -0.0196 -DE/DX = 0.0 ! ! D49 D(9,10,11,12) 179.477 -DE/DX = 0.0 ! ! D50 D(13,10,11,6) 179.8999 -DE/DX = 0.0 ! ! D51 D(13,10,11,12) -0.6035 -DE/DX = 0.0 ! ! D52 D(9,14,15,16) 172.4825 -DE/DX = 0.0 ! ! D53 D(9,14,15,20) -63.3384 -DE/DX = 0.0 ! ! D54 D(9,14,15,24) 55.0269 -DE/DX = 0.0 ! ! D55 D(25,14,15,16) 50.4542 -DE/DX = 0.0 ! ! D56 D(25,14,15,20) 174.6334 -DE/DX = 0.0 ! ! D57 D(25,14,15,24) -67.0013 -DE/DX = 0.0 ! ! D58 D(26,14,15,16) -64.5947 -DE/DX = 0.0 ! ! D59 D(26,14,15,20) 59.5845 -DE/DX = 0.0 ! ! D60 D(26,14,15,24) 177.9498 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) -178.0205 -DE/DX = 0.0 ! ! D62 D(14,15,16,18) -57.6377 -DE/DX = 0.0 ! ! D63 D(14,15,16,19) 62.3749 -DE/DX = 0.0 ! ! D64 D(20,15,16,17) 57.1841 -DE/DX = 0.0 ! ! D65 D(20,15,16,18) 177.5669 -DE/DX = 0.0 ! ! D66 D(20,15,16,19) -62.4206 -DE/DX = 0.0 ! ! D67 D(24,15,16,17) -60.9569 -DE/DX = 0.0 ! ! D68 D(24,15,16,18) 59.4259 -DE/DX = 0.0 ! ! D69 D(24,15,16,19) 179.4385 -DE/DX = 0.0 ! ! D70 D(14,15,20,21) 178.1702 -DE/DX = 0.0 ! ! D71 D(14,15,20,22) -62.4378 -DE/DX = 0.0 ! ! D72 D(14,15,20,23) 57.7263 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) -58.046 -DE/DX = 0.0 ! ! D74 D(16,15,20,22) 61.346 -DE/DX = 0.0 ! ! D75 D(16,15,20,23) -178.4899 -DE/DX = 0.0 ! ! D76 D(24,15,20,21) 60.1383 -DE/DX = 0.0 ! ! D77 D(24,15,20,22) 179.5303 -DE/DX = 0.0 ! ! D78 D(24,15,20,23) -60.3056 -DE/DX = 0.0 ! ! D79 D(1,29,30,31) 177.2411 -DE/DX = 0.0 ! ! D80 D(32,29,30,31) -1.4339 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115225 0.340889 0.466982 2 6 0 0.106613 1.684465 1.182908 3 1 0 1.140715 1.775611 1.533207 4 1 0 -0.094671 2.519508 0.506900 5 1 0 -0.561624 1.763022 2.045917 6 6 0 -1.568832 0.146060 0.037963 7 6 0 -2.375218 -0.803896 0.675499 8 6 0 -3.714454 -0.958454 0.321097 9 6 0 -4.292601 -0.176405 -0.688254 10 6 0 -3.478945 0.770185 -1.324784 11 6 0 -2.139661 0.931838 -0.971107 12 1 0 -1.530613 1.668383 -1.488307 13 1 0 -3.901073 1.392967 -2.110434 14 6 0 -5.742714 -0.367317 -1.079732 15 6 0 -6.019584 -1.627451 -1.938833 16 6 0 -7.530963 -1.826239 -2.120244 17 1 0 -7.743966 -2.734024 -2.696926 18 1 0 -8.043988 -1.913073 -1.154819 19 1 0 -7.975648 -0.979418 -2.659271 20 6 0 -5.306239 -1.567805 -3.296142 21 1 0 -5.488437 -2.481364 -3.874247 22 1 0 -5.671146 -0.720257 -3.891783 23 1 0 -4.223807 -1.452778 -3.178653 24 1 0 -5.626226 -2.494319 -1.387034 25 1 0 -6.355908 -0.430534 -0.170240 26 1 0 -6.094932 0.516604 -1.629113 27 1 0 -4.321425 -1.697700 0.840006 28 1 0 -1.952996 -1.424323 1.462984 29 6 0 0.792210 0.234999 -0.751136 30 8 0 1.194099 -1.039924 -0.974234 31 1 0 1.728063 -1.014748 -1.791134 32 8 0 1.116028 1.153950 -1.472980 33 1 0 0.148755 -0.481148 1.140342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538492 0.000000 3 H 2.184640 1.095621 0.000000 4 H 2.179081 1.093068 1.769991 0.000000 5 H 2.171353 1.094302 1.777918 1.777326 0.000000 6 C 1.528067 2.546508 3.497547 2.833073 2.767836 7 C 2.541963 3.550899 4.444244 4.034145 3.428737 8 C 3.829364 4.725282 5.702368 5.023303 4.507968 9 C 4.364932 5.130026 6.185967 5.130200 5.015701 10 C 3.835274 4.469972 5.524514 4.227115 4.567068 11 C 2.552579 3.201870 4.212411 2.981138 3.504782 12 H 2.754763 3.133075 4.034482 2.601383 3.665875 13 H 4.699211 5.195442 6.232349 4.754811 5.344541 14 C 5.878989 6.598786 7.668193 6.538466 6.414960 15 C 6.672613 7.631798 8.654813 7.634361 7.560613 16 C 8.147598 9.031524 10.075666 9.004767 8.877577 17 H 8.812666 9.808555 10.824435 9.817118 9.711026 18 H 8.400944 9.210838 10.256249 9.252066 8.929958 19 H 8.561712 9.337106 10.405534 9.185691 9.199322 20 C 6.689607 7.741971 8.721483 7.637388 7.883107 21 H 7.462090 8.615888 9.555525 8.561301 8.794126 22 H 7.140946 8.057150 9.058771 7.806508 8.217674 23 H 5.778264 6.900582 7.835957 6.812644 7.144864 24 H 6.468919 7.545348 8.517723 7.702178 7.453878 25 H 6.320385 6.933138 7.998011 6.954448 6.580028 26 H 6.338878 6.908727 7.996246 6.676623 6.758468 27 H 4.689041 5.582485 6.509946 5.980071 5.250421 28 H 2.735946 3.739652 4.451467 4.463325 3.526315 29 C 1.522650 2.512275 2.777259 2.754668 3.462836 30 O 2.387065 3.641179 3.770590 4.065002 4.478882 31 H 3.214740 4.331256 4.379763 4.592852 5.261335 32 O 2.437315 2.890347 3.069892 2.692669 3.945647 33 H 1.094917 2.166441 2.496255 3.076433 2.522103 6 7 8 9 10 6 C 0.000000 7 C 1.399688 0.000000 8 C 2.429776 1.393931 0.000000 9 C 2.837304 2.435144 1.401657 0.000000 10 C 2.427991 2.774361 2.398454 1.401157 0.000000 11 C 1.400540 2.404073 2.779023 2.437901 1.394597 12 H 2.156021 3.392282 3.865666 3.416417 2.151626 13 H 3.407306 3.862107 3.387677 2.153792 1.087794 14 C 4.351332 3.822495 2.534877 1.514110 2.545312 15 C 5.182881 4.560086 3.296735 2.579138 3.546909 16 C 6.640394 5.953409 4.612910 3.906346 4.877810 17 H 7.342124 6.627375 5.338359 4.742162 5.687940 18 H 6.898580 6.059315 4.672739 4.160120 5.297960 19 H 7.041950 6.520454 5.200077 4.253772 5.006227 20 C 5.293562 4.994835 3.998688 3.124826 3.562507 21 H 6.129604 5.762484 4.802830 4.110160 4.594605 22 H 5.746511 5.632957 4.651208 3.529697 3.690074 23 H 4.466743 4.323519 3.571000 2.799276 2.988848 24 H 5.046253 4.204834 2.988555 2.763978 3.907900 25 H 4.826169 4.086634 2.738137 2.142465 3.324398 26 H 4.837564 4.570692 3.412592 2.147993 2.645809 27 H 3.408738 2.147946 1.088193 2.156559 3.389181 28 H 2.155081 1.087812 2.150273 3.414509 3.862129 29 C 2.491005 3.625905 4.783726 5.101814 4.342609 30 O 3.172521 3.939207 5.077245 5.561594 5.023616 31 H 3.944945 4.792249 5.838295 6.177990 5.524165 32 O 3.241491 4.542898 5.569068 5.624847 4.613351 33 H 2.135119 2.586635 3.977860 4.812719 4.561018 11 12 13 14 15 11 C 0.000000 12 H 1.086708 0.000000 13 H 2.147855 2.466166 0.000000 14 C 3.831657 4.696041 2.748197 0.000000 15 C 4.747658 5.587160 3.693300 1.550049 0.000000 16 C 6.163898 6.972512 4.851751 2.531591 1.535153 17 H 6.915579 7.710233 5.669555 3.495945 2.184651 18 H 6.556550 7.440570 5.385801 2.773240 2.189628 19 H 6.368794 7.065442 4.746746 2.802785 2.182926 20 C 4.656310 5.291175 3.485193 2.558154 1.534505 21 H 5.593968 6.211077 4.543260 3.513285 2.181080 22 H 4.871463 5.350356 3.282085 2.835016 2.181380 23 H 3.860481 4.455581 3.056716 2.809052 2.189173 24 H 4.905882 5.840581 4.313984 2.152241 1.100306 25 H 4.502686 5.424594 3.621564 1.098717 2.161862 26 H 4.031074 4.709503 2.410954 1.098723 2.167621 27 H 3.867129 4.953805 4.293485 2.734113 3.257395 28 H 3.392807 4.295737 4.949894 4.684510 5.305729 29 C 3.021562 2.827281 5.021502 6.570844 7.160997 30 O 3.873217 3.875985 5.759401 6.970144 7.301566 31 H 4.406919 4.232005 6.130760 7.532448 7.773240 32 O 3.301624 2.696217 5.063080 7.036422 7.672690 33 H 3.419296 3.788213 5.520956 6.296911 6.988829 16 17 18 19 20 16 C 0.000000 17 H 1.096361 0.000000 18 H 1.096713 1.772587 0.000000 19 H 1.097907 1.770237 1.771936 0.000000 20 C 2.529609 2.767966 3.492813 2.806697 0.000000 21 H 2.770854 2.556821 3.774796 3.149322 1.096354 22 H 2.796509 3.127223 3.813680 2.626210 1.098308 23 H 3.492419 3.776927 4.347592 3.817085 1.094850 24 H 2.147546 2.501619 2.497467 3.071367 2.146046 25 H 2.670442 3.690110 2.452944 3.019951 3.488044 26 H 2.791471 3.798174 3.150731 2.614651 2.783125 27 H 4.368150 5.029676 4.228852 5.110207 4.253757 28 H 6.641896 7.249517 6.647703 7.311858 5.823582 29 C 8.683223 9.244863 9.102503 9.054895 6.849689 30 O 8.835064 9.258869 9.281016 9.323480 6.922739 31 H 9.300345 9.669318 9.833864 9.742532 7.214731 32 O 9.169020 9.752634 9.665079 9.413666 7.209534 33 H 8.450962 9.060635 8.627816 8.982831 7.114785 21 22 23 24 25 21 H 0.000000 22 H 1.770646 0.000000 23 H 1.772324 1.771985 0.000000 24 H 2.491060 3.069703 2.502296 0.000000 25 H 4.321815 3.795091 3.826407 2.504443 0.000000 26 H 3.794243 2.613254 3.127403 3.056787 1.758832 27 H 4.919372 5.016668 4.027298 2.701261 2.601044 28 H 6.488660 6.556972 5.167416 4.770756 4.800070 29 C 7.521899 7.249217 5.822529 7.003560 7.202497 30 O 7.425909 7.466316 5.863755 6.985879 7.617111 31 H 7.652986 7.697256 6.127139 7.512523 8.265543 32 O 7.912051 7.445065 6.182086 7.666501 7.748390 33 H 7.805440 7.697447 6.222304 6.617468 6.635573 26 27 28 29 30 26 H 0.000000 27 H 3.760986 0.000000 28 H 5.521222 2.464202 0.000000 29 C 6.948587 5.693533 3.897670 0.000000 30 O 7.482087 5.843384 3.999000 1.355255 0.000000 31 H 7.973114 6.632166 4.930237 1.875975 0.976257 32 O 7.240754 6.561075 4.968530 1.212596 2.251206 33 H 6.902826 4.642489 2.326163 2.122402 2.424130 31 32 33 31 H 0.000000 32 O 2.275755 0.000000 33 H 3.372313 3.230885 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.833897 0.558189 0.358567 2 6 0 3.560446 1.549057 -0.567321 3 1 0 4.635798 1.564266 -0.358102 4 1 0 3.425250 1.268039 -1.614961 5 1 0 3.162847 2.557986 -0.420779 6 6 0 1.320317 0.572749 0.149163 7 6 0 0.473697 1.102096 1.130057 8 6 0 -0.904535 1.159904 0.929609 9 6 0 -1.486162 0.682924 -0.253117 10 6 0 -0.633367 0.151127 -1.229423 11 6 0 0.746567 0.094871 -1.035724 12 1 0 1.382349 -0.330942 -1.807345 13 1 0 -1.056367 -0.224569 -2.158519 14 6 0 -2.986440 0.731230 -0.451517 15 6 0 -3.777347 -0.344417 0.335949 16 6 0 -5.286503 -0.091024 0.213738 17 1 0 -5.858798 -0.823817 0.794686 18 1 0 -5.556958 0.908889 0.574027 19 1 0 -5.613493 -0.168682 -0.831464 20 6 0 -3.420648 -1.767211 -0.114748 21 1 0 -3.965950 -2.512824 0.475758 22 1 0 -3.686406 -1.920585 -1.169324 23 1 0 -2.349856 -1.968368 -0.006876 24 1 0 -3.500491 -0.245348 1.396236 25 1 0 -3.357970 1.720099 -0.149385 26 1 0 -3.219816 0.626643 -1.520063 27 1 0 -1.538661 1.585747 1.704662 28 1 0 0.897833 1.480142 2.057701 29 6 0 3.362920 -0.853020 0.141576 30 8 0 3.356172 -1.578246 1.286442 31 1 0 3.665994 -2.471001 1.041336 32 8 0 3.729724 -1.314954 -0.917887 33 1 0 3.030480 0.821070 1.403121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572303 0.2543512 0.2422623 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19670 -19.13902 -10.31919 -10.20999 -10.19857 Alpha occ. eigenvalues -- -10.19291 -10.18994 -10.18907 -10.18657 -10.18609 Alpha occ. eigenvalues -- -10.18554 -10.18416 -10.18105 -10.17292 -10.16906 Alpha occ. eigenvalues -- -1.10456 -1.01365 -0.86017 -0.81602 -0.79179 Alpha occ. eigenvalues -- -0.74211 -0.73905 -0.68026 -0.67859 -0.66465 Alpha occ. eigenvalues -- -0.60920 -0.59715 -0.56697 -0.55586 -0.50590 Alpha occ. eigenvalues -- -0.49613 -0.47780 -0.46972 -0.45301 -0.44304 Alpha occ. eigenvalues -- -0.43781 -0.43359 -0.42422 -0.41609 -0.40827 Alpha occ. eigenvalues -- -0.40299 -0.38374 -0.38099 -0.37514 -0.36374 Alpha occ. eigenvalues -- -0.36063 -0.35546 -0.34080 -0.33580 -0.32569 Alpha occ. eigenvalues -- -0.32187 -0.31864 -0.31721 -0.27464 -0.24809 Alpha occ. eigenvalues -- -0.23402 Alpha virt. eigenvalues -- -0.00886 -0.00217 0.02140 0.07722 0.08792 Alpha virt. eigenvalues -- 0.10084 0.11351 0.12082 0.13146 0.13994 Alpha virt. eigenvalues -- 0.15212 0.15598 0.15766 0.16229 0.17063 Alpha virt. eigenvalues -- 0.17493 0.17901 0.18716 0.19272 0.19911 Alpha virt. eigenvalues -- 0.20802 0.21184 0.21772 0.23814 0.24132 Alpha virt. eigenvalues -- 0.24605 0.25528 0.26952 0.28181 0.31257 Alpha virt. eigenvalues -- 0.32737 0.34569 0.35632 0.36256 0.37463 Alpha virt. eigenvalues -- 0.47506 0.49484 0.50137 0.51182 0.51717 Alpha virt. eigenvalues -- 0.51968 0.52909 0.54023 0.54725 0.54898 Alpha virt. eigenvalues -- 0.57034 0.57851 0.58857 0.59628 0.60345 Alpha virt. eigenvalues -- 0.61474 0.62477 0.62771 0.64341 0.65351 Alpha virt. eigenvalues -- 0.66062 0.66713 0.69580 0.70712 0.71298 Alpha virt. eigenvalues -- 0.72313 0.72792 0.74159 0.75502 0.76749 Alpha virt. eigenvalues -- 0.78747 0.80160 0.80699 0.81687 0.82560 Alpha virt. eigenvalues -- 0.83060 0.83869 0.84952 0.86085 0.87750 Alpha virt. eigenvalues -- 0.88861 0.89177 0.90047 0.90463 0.90836 Alpha virt. eigenvalues -- 0.91559 0.92480 0.93798 0.94080 0.94899 Alpha virt. eigenvalues -- 0.95385 0.96126 0.97303 0.97337 0.99490 Alpha virt. eigenvalues -- 1.00123 1.00702 1.02251 1.02509 1.05050 Alpha virt. eigenvalues -- 1.09027 1.10534 1.10652 1.13034 1.15707 Alpha virt. eigenvalues -- 1.17161 1.19908 1.20707 1.23489 1.27199 Alpha virt. eigenvalues -- 1.30823 1.37213 1.37923 1.40399 1.43022 Alpha virt. eigenvalues -- 1.44477 1.45953 1.46177 1.48417 1.49052 Alpha virt. eigenvalues -- 1.51707 1.51990 1.52766 1.55140 1.58815 Alpha virt. eigenvalues -- 1.63400 1.65249 1.69444 1.72741 1.74822 Alpha virt. eigenvalues -- 1.76589 1.78730 1.78876 1.79572 1.81344 Alpha virt. eigenvalues -- 1.81716 1.83964 1.84678 1.85430 1.88328 Alpha virt. eigenvalues -- 1.89401 1.91593 1.93626 1.95496 1.96828 Alpha virt. eigenvalues -- 1.97707 1.98770 1.99479 2.01808 2.02361 Alpha virt. eigenvalues -- 2.04488 2.06479 2.08620 2.09013 2.10720 Alpha virt. eigenvalues -- 2.13770 2.14969 2.16672 2.18033 2.20515 Alpha virt. eigenvalues -- 2.23957 2.25352 2.25857 2.26596 2.28753 Alpha virt. eigenvalues -- 2.31091 2.32109 2.33867 2.35277 2.37951 Alpha virt. eigenvalues -- 2.38674 2.42116 2.45942 2.48391 2.49819 Alpha virt. eigenvalues -- 2.51241 2.53647 2.57479 2.59926 2.62647 Alpha virt. eigenvalues -- 2.66429 2.70003 2.70954 2.73176 2.75154 Alpha virt. eigenvalues -- 2.78164 2.82664 2.83946 2.86283 2.87357 Alpha virt. eigenvalues -- 2.96563 2.98829 3.08827 3.10248 3.41206 Alpha virt. eigenvalues -- 3.86620 4.10692 4.12561 4.14414 4.18490 Alpha virt. eigenvalues -- 4.21371 4.28397 4.29021 4.31097 4.35250 Alpha virt. eigenvalues -- 4.36627 4.49166 4.59411 4.61790 4.74757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258202 0.342216 -0.029190 -0.027349 -0.030570 0.353465 2 C 0.342216 5.111530 0.365559 0.373406 0.366808 -0.038150 3 H -0.029190 0.365559 0.569376 -0.027249 -0.029006 0.004543 4 H -0.027349 0.373406 -0.027249 0.532906 -0.027286 -0.007311 5 H -0.030570 0.366808 -0.029006 -0.027286 0.565922 -0.001914 6 C 0.353465 -0.038150 0.004543 -0.007311 -0.001914 4.671972 7 C -0.044689 -0.001397 -0.000018 -0.000092 0.001601 0.552796 8 C 0.006851 -0.000220 0.000002 0.000015 -0.000046 -0.023309 9 C 0.000464 0.000025 0.000000 -0.000005 -0.000008 -0.025843 10 C 0.005798 0.000017 0.000002 0.000030 -0.000054 -0.026229 11 C -0.071815 -0.004866 0.000087 0.004487 -0.000186 0.529283 12 H -0.010468 0.000496 -0.000061 0.001992 0.000024 -0.041666 13 H -0.000180 0.000000 0.000000 0.000003 0.000000 0.003447 14 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000383 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000022 16 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000039 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000019 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 27 H -0.000181 0.000002 0.000000 0.000000 0.000001 0.003889 28 H -0.011160 0.000175 -0.000021 0.000004 0.000103 -0.042202 29 C 0.313823 -0.041910 -0.001700 -0.007804 0.005300 -0.027216 30 O -0.094407 0.002506 0.000070 0.000112 -0.000050 0.003989 31 H 0.011056 -0.000367 -0.000015 -0.000006 0.000005 -0.000263 32 O -0.079253 0.001293 0.000259 0.006551 0.000267 -0.008350 33 H 0.344813 -0.040532 -0.003223 0.004905 -0.002818 -0.036339 7 8 9 10 11 12 1 C -0.044689 0.006851 0.000464 0.005798 -0.071815 -0.010468 2 C -0.001397 -0.000220 0.000025 0.000017 -0.004866 0.000496 3 H -0.000018 0.000002 0.000000 0.000002 0.000087 -0.000061 4 H -0.000092 0.000015 -0.000005 0.000030 0.004487 0.001992 5 H 0.001601 -0.000046 -0.000008 -0.000054 -0.000186 0.000024 6 C 0.552796 -0.023309 -0.025843 -0.026229 0.529283 -0.041666 7 C 4.988723 0.491840 -0.022232 -0.052848 -0.039427 0.005742 8 C 0.491840 4.996204 0.541389 -0.032094 -0.054091 0.000544 9 C -0.022232 0.541389 4.624400 0.547169 -0.025665 0.003417 10 C -0.052848 -0.032094 0.547169 4.992163 0.484100 -0.036645 11 C -0.039427 -0.054091 -0.025665 0.484100 5.033019 0.349101 12 H 0.005742 0.000544 0.003417 -0.036645 0.349101 0.569296 13 H 0.000649 0.006315 -0.042191 0.351790 -0.043177 -0.004876 14 C 0.006425 -0.061032 0.360010 -0.051361 0.007030 -0.000156 15 C 0.000083 -0.004457 -0.036589 -0.002760 -0.000126 0.000000 16 C 0.000002 0.000156 0.003994 -0.000052 0.000002 0.000000 17 H 0.000000 -0.000003 -0.000114 0.000001 0.000000 0.000000 18 H 0.000000 -0.000005 0.000060 -0.000001 0.000000 0.000000 19 H 0.000000 0.000002 0.000068 -0.000001 0.000000 0.000000 20 C -0.000004 -0.000785 -0.004517 0.000181 -0.000120 -0.000001 21 H -0.000001 -0.000002 0.000121 -0.000002 0.000002 0.000000 22 H -0.000001 0.000050 -0.000596 0.000261 0.000008 0.000000 23 H -0.000080 0.000666 0.006485 0.003319 0.000104 -0.000003 24 H -0.000142 0.004757 -0.005257 0.000129 0.000001 0.000000 25 H 0.000043 -0.006123 -0.028530 0.003209 -0.000233 0.000003 26 H -0.000200 0.004674 -0.032319 -0.005363 0.000185 -0.000008 27 H -0.042385 0.351857 -0.045638 0.006134 0.000570 0.000018 28 H 0.350792 -0.042122 0.003560 0.000573 0.006351 -0.000172 29 C 0.000678 -0.000138 0.000000 0.000273 -0.001962 0.002669 30 O -0.000183 0.000000 0.000000 -0.000018 -0.000572 0.000085 31 H 0.000012 -0.000001 0.000000 -0.000003 -0.000128 -0.000007 32 O -0.000040 0.000001 0.000000 0.000175 0.000925 0.008594 33 H -0.009387 0.000361 -0.000017 -0.000080 0.006929 0.000074 13 14 15 16 17 18 1 C -0.000180 0.000001 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 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-0.000167 0.000005 0.000000 0.000000 0.000000 0.000000 22 H -0.000038 0.005180 0.000001 0.000000 0.000000 0.000000 23 H 0.000048 -0.000026 -0.000010 0.000000 0.000000 0.000000 24 H -0.003437 0.006350 0.001924 0.000004 0.000000 0.000000 25 H 0.604252 -0.035971 0.003838 -0.000004 0.000000 0.000000 26 H -0.035971 0.605738 0.000040 0.000003 0.000000 0.000000 27 H 0.003838 0.000040 0.610010 -0.005423 0.000001 0.000000 28 H -0.000004 0.000003 -0.005423 0.606338 0.000189 -0.000021 29 C 0.000000 0.000000 0.000001 0.000189 4.371246 0.294691 30 O 0.000000 0.000000 0.000000 -0.000021 0.294691 8.228797 31 H 0.000000 0.000000 0.000000 0.000002 -0.009464 0.216857 32 O 0.000000 0.000000 0.000000 -0.000001 0.544056 -0.086177 33 H 0.000000 0.000000 -0.000013 0.007226 -0.032221 0.004184 31 32 33 1 C 0.011056 -0.079253 0.344813 2 C -0.000367 0.001293 -0.040532 3 H -0.000015 0.000259 -0.003223 4 H -0.000006 0.006551 0.004905 5 H 0.000005 0.000267 -0.002818 6 C -0.000263 -0.008350 -0.036339 7 C 0.000012 -0.000040 -0.009387 8 C -0.000001 0.000001 0.000361 9 C 0.000000 0.000000 -0.000017 10 C -0.000003 0.000175 -0.000080 11 C -0.000128 0.000925 0.006929 12 H -0.000007 0.008594 0.000074 13 H 0.000000 -0.000001 0.000003 14 C 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 -0.000013 28 H 0.000002 -0.000001 0.007226 29 C -0.009464 0.544056 -0.032221 30 O 0.216857 -0.086177 0.004184 31 H 0.364905 0.010894 -0.000553 32 O 0.010894 8.066635 0.003365 33 H -0.000553 0.003365 0.596388 Mulliken charges: 1 1 C -0.237427 2 C -0.436592 3 H 0.150585 4 H 0.172691 5 H 0.151907 6 C 0.155011 7 C -0.186261 8 C -0.181258 9 C 0.178363 10 C -0.187813 11 C -0.179815 12 H 0.152009 13 H 0.126432 14 C -0.344730 15 C -0.064549 16 C -0.440798 17 H 0.142414 18 H 0.138956 19 H 0.139721 20 C -0.446013 21 H 0.140155 22 H 0.134907 23 H 0.155867 24 H 0.126749 25 H 0.140046 26 H 0.135378 27 H 0.123658 28 H 0.125961 29 C 0.589492 30 O -0.569862 31 H 0.407074 32 O -0.469194 33 H 0.156937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080491 2 C 0.038592 6 C 0.155011 7 C -0.060301 8 C -0.057600 9 C 0.178363 10 C -0.061381 11 C -0.027806 14 C -0.069306 15 C 0.062200 16 C -0.019706 20 C -0.015085 29 C 0.589492 30 O -0.162789 32 O -0.469194 Electronic spatial extent (au): = 4714.7207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8782 Y= 0.3578 Z= 1.2485 Tot= 1.5678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.8140 YY= -87.5213 ZZ= -90.5001 XY= 0.2701 XZ= 5.5683 YZ= -0.5838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1311 YY= 1.4238 ZZ= -1.5550 XY= 0.2701 XZ= 5.5683 YZ= -0.5838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.0022 YYY= -30.9164 ZZZ= -0.9908 XYY= 25.5274 XXY= -1.8241 XXZ= 26.4072 XZZ= -2.0397 YZZ= 0.5327 YYZ= 13.6986 XYZ= -12.0390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5080.2739 YYYY= -683.0206 ZZZZ= -459.0351 XXXY= -41.2585 XXXZ= 101.3903 YYYX= -111.7874 YYYZ= -28.6410 ZZZX= 6.3686 ZZZY= 8.5463 XXYY= -894.3087 XXZZ= -943.0445 YYZZ= -197.6071 XXYZ= -52.1913 YYXZ= 30.4964 ZZXY= -0.6290 N-N= 9.658042401062D+02 E-N=-3.457272989818D+03 KE= 6.504394536313D+02 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-31G(d)\C13H18O2\BESSELMAN\24-Apr-2 017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C13H18O2\\0,1\C,- 0.1152252245,0.3408890771,0.4669815815\C,0.1066127586,1.6844649471,1.1 829079016\H,1.1407154623,1.7756109914,1.5332069406\H,-0.0946713113,2.5 195077466,0.5069000645\H,-0.5616242824,1.7630222166,2.045917276\C,-1.5 68831908,0.1460603494,0.0379627166\C,-2.3752175647,-0.8038957903,0.675 4989597\C,-3.7144543837,-0.9584539631,0.321096806\C,-4.2926010237,-0.1 764051906,-0.6882537415\C,-3.4789445593,0.770185144,-1.3247843624\C,-2 .1396609054,0.9318376599,-0.9711065796\H,-1.5306133927,1.6683827438,-1 .4883073258\H,-3.901073126,1.3929674479,-2.1104342325\C,-5.7427139266, -0.3673167264,-1.0797321016\C,-6.0195837835,-1.6274513898,-1.938833446 3\C,-7.5309633462,-1.8262386115,-2.1202439559\H,-7.743966138,-2.734024 0019,-2.6969259481\H,-8.0439877649,-1.9130733162,-1.1548192682\H,-7.97 56480791,-0.979417771,-2.6592709153\C,-5.3062394161,-1.5678048401,-3.2 961419697\H,-5.4884369622,-2.4813644424,-3.8742470217\H,-5.6711461058, -0.7202574272,-3.8917827829\H,-4.2238067159,-1.4527779924,-3.178652773 1\H,-5.6262257934,-2.4943190078,-1.3870342358\H,-6.3559084525,-0.43053 35507,-0.1702402038\H,-6.0949316588,0.5166042818,-1.6291130347\H,-4.32 14248171,-1.6977001191,0.8400055322\H,-1.9529961768,-1.4243233081,1.46 29841893\C,0.7922097231,0.2349985514,-0.7511364679\O,1.1940994678,-1.0 399241138,-0.9742337048\H,1.7280634942,-1.0147476839,-1.7911344998\O,1 .1160278772,1.1539501233,-1.4729804453\H,0.1487545779,-0.4811479878,1. 1403416613\\Version=EM64L-G09RevD.01\State=1-A\HF=-656.7044106\RMSD=4. 120e-09\RMSF=4.540e-06\Dipole=-0.2910891,-0.49428,0.2267781\Quadrupole =1.2973468,-2.5304812,1.2331344,-3.3946966,1.4022778,0.5539658\PG=C01 [X(C13H18O2)]\\@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 2 hours 19 minutes 25.7 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 10:48:00 2017. 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-13362/112025/Gau-29390.chk" -------- C13H18O2 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1152252245,0.3408890771,0.4669815815 C,0,0.1066127586,1.6844649471,1.1829079016 H,0,1.1407154623,1.7756109914,1.5332069406 H,0,-0.0946713113,2.5195077466,0.5069000645 H,0,-0.5616242824,1.7630222166,2.045917276 C,0,-1.568831908,0.1460603494,0.0379627166 C,0,-2.3752175647,-0.8038957903,0.6754989597 C,0,-3.7144543837,-0.9584539631,0.321096806 C,0,-4.2926010237,-0.1764051906,-0.6882537415 C,0,-3.4789445593,0.770185144,-1.3247843624 C,0,-2.1396609054,0.9318376599,-0.9711065796 H,0,-1.5306133927,1.6683827438,-1.4883073258 H,0,-3.901073126,1.3929674479,-2.1104342325 C,0,-5.7427139266,-0.3673167264,-1.0797321016 C,0,-6.0195837835,-1.6274513898,-1.9388334463 C,0,-7.5309633462,-1.8262386115,-2.1202439559 H,0,-7.743966138,-2.7340240019,-2.6969259481 H,0,-8.0439877649,-1.9130733162,-1.1548192682 H,0,-7.9756480791,-0.979417771,-2.6592709153 C,0,-5.3062394161,-1.5678048401,-3.2961419697 H,0,-5.4884369622,-2.4813644424,-3.8742470217 H,0,-5.6711461058,-0.7202574272,-3.8917827829 H,0,-4.2238067159,-1.4527779924,-3.1786527731 H,0,-5.6262257934,-2.4943190078,-1.3870342358 H,0,-6.3559084525,-0.4305335507,-0.1702402038 H,0,-6.0949316588,0.5166042818,-1.6291130347 H,0,-4.3214248171,-1.6977001191,0.8400055322 H,0,-1.9529961768,-1.4243233081,1.4629841893 C,0,0.7922097231,0.2349985514,-0.7511364679 O,0,1.1940994678,-1.0399241138,-0.9742337048 H,0,1.7280634942,-1.0147476839,-1.7911344998 O,0,1.1160278772,1.1539501233,-1.4729804453 H,0,0.1487545779,-0.4811479878,1.1403416613 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5385 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5281 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.5226 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0956 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0931 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0943 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3997 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.4005 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.3939 calculate D2E/DX2 analytically ! ! R11 R(7,28) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.4017 calculate D2E/DX2 analytically ! ! R13 R(8,27) 1.0882 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4012 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.5141 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3946 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0878 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0867 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.55 calculate D2E/DX2 analytically ! ! R20 R(14,25) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(14,26) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.5352 calculate D2E/DX2 analytically ! ! R23 R(15,20) 1.5345 calculate D2E/DX2 analytically ! ! R24 R(15,24) 1.1003 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.0964 calculate D2E/DX2 analytically ! ! R26 R(16,18) 1.0967 calculate D2E/DX2 analytically ! ! R27 R(16,19) 1.0979 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0964 calculate D2E/DX2 analytically ! ! R29 R(20,22) 1.0983 calculate D2E/DX2 analytically ! ! R30 R(20,23) 1.0948 calculate D2E/DX2 analytically ! ! R31 R(29,30) 1.3553 calculate D2E/DX2 analytically ! ! R32 R(29,32) 1.2126 calculate D2E/DX2 analytically ! ! R33 R(30,31) 0.9763 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.2818 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 110.3085 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 109.5551 calculate D2E/DX2 analytically ! ! A4 A(6,1,29) 109.4779 calculate D2E/DX2 analytically ! ! A5 A(6,1,33) 107.8356 calculate D2E/DX2 analytically ! ! A6 A(29,1,33) 107.2232 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.9485 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.6595 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 109.9762 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.938 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.5567 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.6897 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 120.444 calculate D2E/DX2 analytically ! ! A14 A(1,6,11) 121.2294 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 118.3033 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 120.8612 calculate D2E/DX2 analytically ! ! A17 A(6,7,28) 119.5516 calculate D2E/DX2 analytically ! ! A18 A(8,7,28) 119.5856 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 121.1654 calculate D2E/DX2 analytically ! ! A20 A(7,8,27) 119.3391 calculate D2E/DX2 analytically ! ! A21 A(9,8,27) 119.4952 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 117.6811 calculate D2E/DX2 analytically ! ! A23 A(8,9,14) 120.7222 calculate D2E/DX2 analytically ! ! A24 A(10,9,14) 121.5931 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 121.3839 calculate D2E/DX2 analytically ! ! A26 A(9,10,13) 119.3103 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 119.3057 calculate D2E/DX2 analytically ! ! A28 A(6,11,10) 120.6038 calculate D2E/DX2 analytically ! ! A29 A(6,11,12) 119.6529 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 119.7414 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 114.6375 calculate D2E/DX2 analytically ! ! A32 A(9,14,25) 109.1317 calculate D2E/DX2 analytically ! ! A33 A(9,14,26) 109.5643 calculate D2E/DX2 analytically ! ! A34 A(15,14,25) 108.1994 calculate D2E/DX2 analytically ! ! A35 A(15,14,26) 108.641 calculate D2E/DX2 analytically ! ! A36 A(25,14,26) 106.3367 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 110.2807 calculate D2E/DX2 analytically ! ! A38 A(14,15,20) 112.0617 calculate D2E/DX2 analytically ! ! A39 A(14,15,24) 107.3784 calculate D2E/DX2 analytically ! ! A40 A(16,15,20) 110.9884 calculate D2E/DX2 analytically ! ! A41 A(16,15,24) 108.0115 calculate D2E/DX2 analytically ! ! A42 A(20,15,24) 107.9399 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 111.14 calculate D2E/DX2 analytically ! ! A44 A(15,16,18) 111.5164 calculate D2E/DX2 analytically ! ! A45 A(15,16,19) 110.9098 calculate D2E/DX2 analytically ! ! A46 A(17,16,18) 107.8538 calculate D2E/DX2 analytically ! ! A47 A(17,16,19) 107.5602 calculate D2E/DX2 analytically ! ! A48 A(18,16,19) 107.6853 calculate D2E/DX2 analytically ! ! A49 A(15,20,21) 110.9016 calculate D2E/DX2 analytically ! ! A50 A(15,20,22) 110.8085 calculate D2E/DX2 analytically ! ! A51 A(15,20,23) 111.6393 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 107.5682 calculate D2E/DX2 analytically ! ! A53 A(21,20,23) 107.9646 calculate D2E/DX2 analytically ! ! A54 A(22,20,23) 107.7942 calculate D2E/DX2 analytically ! ! A55 A(1,29,30) 111.9527 calculate D2E/DX2 analytically ! ! A56 A(1,29,32) 125.6389 calculate D2E/DX2 analytically ! ! A57 A(30,29,32) 122.3937 calculate D2E/DX2 analytically ! ! A58 A(29,30,31) 106.0025 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 176.6263 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -63.5851 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 56.511 calculate D2E/DX2 analytically ! ! D4 D(29,1,2,3) -60.9702 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,4) 58.8185 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,5) 178.9145 calculate D2E/DX2 analytically ! ! D7 D(33,1,2,3) 56.8371 calculate D2E/DX2 analytically ! ! D8 D(33,1,2,4) 176.6258 calculate D2E/DX2 analytically ! ! D9 D(33,1,2,5) -63.2782 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -109.9125 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) 68.3039 calculate D2E/DX2 analytically ! ! D12 D(29,1,6,7) 127.2147 calculate D2E/DX2 analytically ! ! D13 D(29,1,6,11) -54.5689 calculate D2E/DX2 analytically ! ! D14 D(33,1,6,7) 10.873 calculate D2E/DX2 analytically ! ! D15 D(33,1,6,11) -170.9106 calculate D2E/DX2 analytically ! ! D16 D(2,1,29,30) 146.5347 calculate D2E/DX2 analytically ! ! D17 D(2,1,29,32) -34.842 calculate D2E/DX2 analytically ! ! D18 D(6,1,29,30) -89.4284 calculate D2E/DX2 analytically ! ! D19 D(6,1,29,32) 89.195 calculate D2E/DX2 analytically ! ! D20 D(33,1,29,30) 27.3007 calculate D2E/DX2 analytically ! ! D21 D(33,1,29,32) -154.0759 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,8) 177.8767 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,28) -1.6564 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -0.391 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,28) -179.9241 calculate D2E/DX2 analytically ! ! D26 D(1,6,11,10) -178.0706 calculate D2E/DX2 analytically ! ! D27 D(1,6,11,12) 2.4324 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,10) 0.1829 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,12) -179.3141 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,9) 0.4416 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,27) -179.3796 calculate D2E/DX2 analytically ! ! D32 D(28,7,8,9) 179.9745 calculate D2E/DX2 analytically ! ! D33 D(28,7,8,27) 0.1534 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,10) -0.2656 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,14) 179.0571 calculate D2E/DX2 analytically ! ! D36 D(27,8,9,10) 179.5553 calculate D2E/DX2 analytically ! ! D37 D(27,8,9,14) -1.122 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,11) 0.0569 calculate D2E/DX2 analytically ! ! D39 D(8,9,10,13) -179.8626 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,11) -179.2595 calculate D2E/DX2 analytically ! ! D41 D(14,9,10,13) 0.821 calculate D2E/DX2 analytically ! ! D42 D(8,9,14,15) -75.642 calculate D2E/DX2 analytically ! ! D43 D(8,9,14,25) 45.8778 calculate D2E/DX2 analytically ! ! D44 D(8,9,14,26) 161.9337 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,15) 103.6539 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,25) -134.8264 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,26) -18.7704 calculate D2E/DX2 analytically ! ! D48 D(9,10,11,6) -0.0196 calculate D2E/DX2 analytically ! ! D49 D(9,10,11,12) 179.477 calculate D2E/DX2 analytically ! ! D50 D(13,10,11,6) 179.8999 calculate D2E/DX2 analytically ! ! D51 D(13,10,11,12) -0.6035 calculate D2E/DX2 analytically ! ! D52 D(9,14,15,16) 172.4825 calculate D2E/DX2 analytically ! ! D53 D(9,14,15,20) -63.3384 calculate D2E/DX2 analytically ! ! D54 D(9,14,15,24) 55.0269 calculate D2E/DX2 analytically ! ! D55 D(25,14,15,16) 50.4542 calculate D2E/DX2 analytically ! ! D56 D(25,14,15,20) 174.6334 calculate D2E/DX2 analytically ! ! D57 D(25,14,15,24) -67.0013 calculate D2E/DX2 analytically ! ! D58 D(26,14,15,16) -64.5947 calculate D2E/DX2 analytically ! ! D59 D(26,14,15,20) 59.5845 calculate D2E/DX2 analytically ! ! D60 D(26,14,15,24) 177.9498 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,17) -178.0205 calculate D2E/DX2 analytically ! ! D62 D(14,15,16,18) -57.6377 calculate D2E/DX2 analytically ! ! D63 D(14,15,16,19) 62.3749 calculate D2E/DX2 analytically ! ! D64 D(20,15,16,17) 57.1841 calculate D2E/DX2 analytically ! ! D65 D(20,15,16,18) 177.5669 calculate D2E/DX2 analytically ! ! D66 D(20,15,16,19) -62.4206 calculate D2E/DX2 analytically ! ! D67 D(24,15,16,17) -60.9569 calculate D2E/DX2 analytically ! ! D68 D(24,15,16,18) 59.4259 calculate D2E/DX2 analytically ! ! D69 D(24,15,16,19) 179.4385 calculate D2E/DX2 analytically ! ! D70 D(14,15,20,21) 178.1702 calculate D2E/DX2 analytically ! ! D71 D(14,15,20,22) -62.4378 calculate D2E/DX2 analytically ! ! D72 D(14,15,20,23) 57.7263 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) -58.046 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,22) 61.346 calculate D2E/DX2 analytically ! ! D75 D(16,15,20,23) -178.4899 calculate D2E/DX2 analytically ! ! D76 D(24,15,20,21) 60.1383 calculate D2E/DX2 analytically ! ! D77 D(24,15,20,22) 179.5303 calculate D2E/DX2 analytically ! ! D78 D(24,15,20,23) -60.3056 calculate D2E/DX2 analytically ! ! D79 D(1,29,30,31) 177.2411 calculate D2E/DX2 analytically ! ! D80 D(32,29,30,31) -1.4339 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 -0.115225 0.340889 0.466982 2 6 0 0.106613 1.684465 1.182908 3 1 0 1.140715 1.775611 1.533207 4 1 0 -0.094671 2.519508 0.506900 5 1 0 -0.561624 1.763022 2.045917 6 6 0 -1.568832 0.146060 0.037963 7 6 0 -2.375218 -0.803896 0.675499 8 6 0 -3.714454 -0.958454 0.321097 9 6 0 -4.292601 -0.176405 -0.688254 10 6 0 -3.478945 0.770185 -1.324784 11 6 0 -2.139661 0.931838 -0.971107 12 1 0 -1.530613 1.668383 -1.488307 13 1 0 -3.901073 1.392967 -2.110434 14 6 0 -5.742714 -0.367317 -1.079732 15 6 0 -6.019584 -1.627451 -1.938833 16 6 0 -7.530963 -1.826239 -2.120244 17 1 0 -7.743966 -2.734024 -2.696926 18 1 0 -8.043988 -1.913073 -1.154819 19 1 0 -7.975648 -0.979418 -2.659271 20 6 0 -5.306239 -1.567805 -3.296142 21 1 0 -5.488437 -2.481364 -3.874247 22 1 0 -5.671146 -0.720257 -3.891783 23 1 0 -4.223807 -1.452778 -3.178653 24 1 0 -5.626226 -2.494319 -1.387034 25 1 0 -6.355908 -0.430534 -0.170240 26 1 0 -6.094932 0.516604 -1.629113 27 1 0 -4.321425 -1.697700 0.840006 28 1 0 -1.952996 -1.424323 1.462984 29 6 0 0.792210 0.234999 -0.751136 30 8 0 1.194099 -1.039924 -0.974234 31 1 0 1.728063 -1.014748 -1.791134 32 8 0 1.116028 1.153950 -1.472980 33 1 0 0.148755 -0.481148 1.140342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538492 0.000000 3 H 2.184640 1.095621 0.000000 4 H 2.179081 1.093068 1.769991 0.000000 5 H 2.171353 1.094302 1.777918 1.777326 0.000000 6 C 1.528067 2.546508 3.497547 2.833073 2.767836 7 C 2.541963 3.550899 4.444244 4.034145 3.428737 8 C 3.829364 4.725282 5.702368 5.023303 4.507968 9 C 4.364932 5.130026 6.185967 5.130200 5.015701 10 C 3.835274 4.469972 5.524514 4.227115 4.567068 11 C 2.552579 3.201870 4.212411 2.981138 3.504782 12 H 2.754763 3.133075 4.034482 2.601383 3.665875 13 H 4.699211 5.195442 6.232349 4.754811 5.344541 14 C 5.878989 6.598786 7.668193 6.538466 6.414960 15 C 6.672613 7.631798 8.654813 7.634361 7.560613 16 C 8.147598 9.031524 10.075666 9.004767 8.877577 17 H 8.812666 9.808555 10.824435 9.817118 9.711026 18 H 8.400944 9.210838 10.256249 9.252066 8.929958 19 H 8.561712 9.337106 10.405534 9.185691 9.199322 20 C 6.689607 7.741971 8.721483 7.637388 7.883107 21 H 7.462090 8.615888 9.555525 8.561301 8.794126 22 H 7.140946 8.057150 9.058771 7.806508 8.217674 23 H 5.778264 6.900582 7.835957 6.812644 7.144864 24 H 6.468919 7.545348 8.517723 7.702178 7.453878 25 H 6.320385 6.933138 7.998011 6.954448 6.580028 26 H 6.338878 6.908727 7.996246 6.676623 6.758468 27 H 4.689041 5.582485 6.509946 5.980071 5.250421 28 H 2.735946 3.739652 4.451467 4.463325 3.526315 29 C 1.522650 2.512275 2.777259 2.754668 3.462836 30 O 2.387065 3.641179 3.770590 4.065002 4.478882 31 H 3.214740 4.331256 4.379763 4.592852 5.261335 32 O 2.437315 2.890347 3.069892 2.692669 3.945647 33 H 1.094917 2.166441 2.496255 3.076433 2.522103 6 7 8 9 10 6 C 0.000000 7 C 1.399688 0.000000 8 C 2.429776 1.393931 0.000000 9 C 2.837304 2.435144 1.401657 0.000000 10 C 2.427991 2.774361 2.398454 1.401157 0.000000 11 C 1.400540 2.404073 2.779023 2.437901 1.394597 12 H 2.156021 3.392282 3.865666 3.416417 2.151626 13 H 3.407306 3.862107 3.387677 2.153792 1.087794 14 C 4.351332 3.822495 2.534877 1.514110 2.545312 15 C 5.182881 4.560086 3.296735 2.579138 3.546909 16 C 6.640394 5.953409 4.612910 3.906346 4.877810 17 H 7.342124 6.627375 5.338359 4.742162 5.687940 18 H 6.898580 6.059315 4.672739 4.160120 5.297960 19 H 7.041950 6.520454 5.200077 4.253772 5.006227 20 C 5.293562 4.994835 3.998688 3.124826 3.562507 21 H 6.129604 5.762484 4.802830 4.110160 4.594605 22 H 5.746511 5.632957 4.651208 3.529697 3.690074 23 H 4.466743 4.323519 3.571000 2.799276 2.988848 24 H 5.046253 4.204834 2.988555 2.763978 3.907900 25 H 4.826169 4.086634 2.738137 2.142465 3.324398 26 H 4.837564 4.570692 3.412592 2.147993 2.645809 27 H 3.408738 2.147946 1.088193 2.156559 3.389181 28 H 2.155081 1.087812 2.150273 3.414509 3.862129 29 C 2.491005 3.625905 4.783726 5.101814 4.342609 30 O 3.172521 3.939207 5.077245 5.561594 5.023616 31 H 3.944945 4.792249 5.838295 6.177990 5.524165 32 O 3.241491 4.542898 5.569068 5.624847 4.613351 33 H 2.135119 2.586635 3.977860 4.812719 4.561018 11 12 13 14 15 11 C 0.000000 12 H 1.086708 0.000000 13 H 2.147855 2.466166 0.000000 14 C 3.831657 4.696041 2.748197 0.000000 15 C 4.747658 5.587160 3.693300 1.550049 0.000000 16 C 6.163898 6.972512 4.851751 2.531591 1.535153 17 H 6.915579 7.710233 5.669555 3.495945 2.184651 18 H 6.556550 7.440570 5.385801 2.773240 2.189628 19 H 6.368794 7.065442 4.746746 2.802785 2.182926 20 C 4.656310 5.291175 3.485193 2.558154 1.534505 21 H 5.593968 6.211077 4.543260 3.513285 2.181080 22 H 4.871463 5.350356 3.282085 2.835016 2.181380 23 H 3.860481 4.455581 3.056716 2.809052 2.189173 24 H 4.905882 5.840581 4.313984 2.152241 1.100306 25 H 4.502686 5.424594 3.621564 1.098717 2.161862 26 H 4.031074 4.709503 2.410954 1.098723 2.167621 27 H 3.867129 4.953805 4.293485 2.734113 3.257395 28 H 3.392807 4.295737 4.949894 4.684510 5.305729 29 C 3.021562 2.827281 5.021502 6.570844 7.160997 30 O 3.873217 3.875985 5.759401 6.970144 7.301566 31 H 4.406919 4.232005 6.130760 7.532448 7.773240 32 O 3.301624 2.696217 5.063080 7.036422 7.672690 33 H 3.419296 3.788213 5.520956 6.296911 6.988829 16 17 18 19 20 16 C 0.000000 17 H 1.096361 0.000000 18 H 1.096713 1.772587 0.000000 19 H 1.097907 1.770237 1.771936 0.000000 20 C 2.529609 2.767966 3.492813 2.806697 0.000000 21 H 2.770854 2.556821 3.774796 3.149322 1.096354 22 H 2.796509 3.127223 3.813680 2.626210 1.098308 23 H 3.492419 3.776927 4.347592 3.817085 1.094850 24 H 2.147546 2.501619 2.497467 3.071367 2.146046 25 H 2.670442 3.690110 2.452944 3.019951 3.488044 26 H 2.791471 3.798174 3.150731 2.614651 2.783125 27 H 4.368150 5.029676 4.228852 5.110207 4.253757 28 H 6.641896 7.249517 6.647703 7.311858 5.823582 29 C 8.683223 9.244863 9.102503 9.054895 6.849689 30 O 8.835064 9.258869 9.281016 9.323480 6.922739 31 H 9.300345 9.669318 9.833864 9.742532 7.214731 32 O 9.169020 9.752634 9.665079 9.413666 7.209534 33 H 8.450962 9.060635 8.627816 8.982831 7.114785 21 22 23 24 25 21 H 0.000000 22 H 1.770646 0.000000 23 H 1.772324 1.771985 0.000000 24 H 2.491060 3.069703 2.502296 0.000000 25 H 4.321815 3.795091 3.826407 2.504443 0.000000 26 H 3.794243 2.613254 3.127403 3.056787 1.758832 27 H 4.919372 5.016668 4.027298 2.701261 2.601044 28 H 6.488660 6.556972 5.167416 4.770756 4.800070 29 C 7.521899 7.249217 5.822529 7.003560 7.202497 30 O 7.425909 7.466316 5.863755 6.985879 7.617111 31 H 7.652986 7.697256 6.127139 7.512523 8.265543 32 O 7.912051 7.445065 6.182086 7.666501 7.748390 33 H 7.805440 7.697447 6.222304 6.617468 6.635573 26 27 28 29 30 26 H 0.000000 27 H 3.760986 0.000000 28 H 5.521222 2.464202 0.000000 29 C 6.948587 5.693533 3.897670 0.000000 30 O 7.482087 5.843384 3.999000 1.355255 0.000000 31 H 7.973114 6.632166 4.930237 1.875975 0.976257 32 O 7.240754 6.561075 4.968530 1.212596 2.251206 33 H 6.902826 4.642489 2.326163 2.122402 2.424130 31 32 33 31 H 0.000000 32 O 2.275755 0.000000 33 H 3.372313 3.230885 0.000000 Stoichiometry C13H18O2 Framework group C1[X(C13H18O2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.833897 0.558189 0.358567 2 6 0 3.560446 1.549057 -0.567321 3 1 0 4.635798 1.564266 -0.358102 4 1 0 3.425250 1.268039 -1.614961 5 1 0 3.162847 2.557986 -0.420779 6 6 0 1.320317 0.572749 0.149163 7 6 0 0.473697 1.102096 1.130057 8 6 0 -0.904535 1.159904 0.929609 9 6 0 -1.486162 0.682924 -0.253117 10 6 0 -0.633367 0.151127 -1.229423 11 6 0 0.746567 0.094871 -1.035724 12 1 0 1.382349 -0.330942 -1.807345 13 1 0 -1.056367 -0.224569 -2.158519 14 6 0 -2.986440 0.731230 -0.451517 15 6 0 -3.777347 -0.344417 0.335949 16 6 0 -5.286503 -0.091024 0.213738 17 1 0 -5.858798 -0.823817 0.794686 18 1 0 -5.556958 0.908889 0.574027 19 1 0 -5.613493 -0.168682 -0.831464 20 6 0 -3.420648 -1.767211 -0.114748 21 1 0 -3.965950 -2.512824 0.475758 22 1 0 -3.686406 -1.920585 -1.169324 23 1 0 -2.349856 -1.968368 -0.006876 24 1 0 -3.500491 -0.245348 1.396236 25 1 0 -3.357970 1.720099 -0.149385 26 1 0 -3.219816 0.626643 -1.520063 27 1 0 -1.538661 1.585747 1.704662 28 1 0 0.897833 1.480142 2.057701 29 6 0 3.362920 -0.853020 0.141576 30 8 0 3.356172 -1.578246 1.286442 31 1 0 3.665994 -2.471001 1.041336 32 8 0 3.729724 -1.314954 -0.917887 33 1 0 3.030480 0.821070 1.403121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572303 0.2543512 0.2422623 Standard basis: 6-31G(d) (6D, 7F) There are 261 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 492 primitive gaussians, 261 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.8042401062 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 261 RedAO= T EigKep= 4.18D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/112025/Gau-29390.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) = -656.704410555 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 261 NBasis= 261 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 261 NOA= 56 NOB= 56 NVA= 205 NVB= 205 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 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=111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 1.60D+02 7.47D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.78D+01 1.32D+00. 99 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 2.21D-01 6.51D-02. 99 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 6.12D-04 2.61D-03. 99 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 6.28D-07 8.67D-05. 60 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 5.08D-10 2.68D-06. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 3.46D-13 7.26D-08. 3 vectors produced by pass 7 Test12= 1.15D-14 1.00D-09 XBig12= 3.50D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 561 with 102 vectors. Isotropic polarizability for W= 0.000000 140.32 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19670 -19.13902 -10.31919 -10.20999 -10.19857 Alpha occ. eigenvalues -- -10.19291 -10.18994 -10.18907 -10.18657 -10.18609 Alpha occ. eigenvalues -- -10.18554 -10.18416 -10.18105 -10.17292 -10.16906 Alpha occ. eigenvalues -- -1.10456 -1.01365 -0.86017 -0.81602 -0.79179 Alpha occ. eigenvalues -- -0.74211 -0.73905 -0.68026 -0.67859 -0.66465 Alpha occ. eigenvalues -- -0.60920 -0.59715 -0.56697 -0.55586 -0.50590 Alpha occ. eigenvalues -- -0.49613 -0.47780 -0.46972 -0.45301 -0.44304 Alpha occ. eigenvalues -- -0.43781 -0.43359 -0.42422 -0.41609 -0.40827 Alpha occ. eigenvalues -- -0.40299 -0.38374 -0.38099 -0.37514 -0.36374 Alpha occ. eigenvalues -- -0.36063 -0.35546 -0.34080 -0.33580 -0.32569 Alpha occ. eigenvalues -- -0.32187 -0.31864 -0.31721 -0.27464 -0.24809 Alpha occ. eigenvalues -- -0.23402 Alpha virt. eigenvalues -- -0.00886 -0.00217 0.02140 0.07722 0.08792 Alpha virt. eigenvalues -- 0.10084 0.11351 0.12082 0.13146 0.13994 Alpha virt. eigenvalues -- 0.15212 0.15598 0.15766 0.16229 0.17064 Alpha virt. eigenvalues -- 0.17493 0.17901 0.18716 0.19272 0.19911 Alpha virt. eigenvalues -- 0.20802 0.21184 0.21772 0.23814 0.24132 Alpha virt. eigenvalues -- 0.24605 0.25528 0.26952 0.28181 0.31257 Alpha virt. eigenvalues -- 0.32737 0.34569 0.35632 0.36256 0.37463 Alpha virt. eigenvalues -- 0.47506 0.49484 0.50137 0.51182 0.51717 Alpha virt. eigenvalues -- 0.51968 0.52909 0.54023 0.54725 0.54898 Alpha virt. eigenvalues -- 0.57034 0.57851 0.58857 0.59628 0.60345 Alpha virt. eigenvalues -- 0.61474 0.62477 0.62771 0.64341 0.65351 Alpha virt. eigenvalues -- 0.66062 0.66713 0.69580 0.70712 0.71298 Alpha virt. eigenvalues -- 0.72313 0.72792 0.74159 0.75502 0.76749 Alpha virt. eigenvalues -- 0.78747 0.80160 0.80699 0.81687 0.82560 Alpha virt. eigenvalues -- 0.83060 0.83869 0.84952 0.86085 0.87750 Alpha virt. eigenvalues -- 0.88861 0.89177 0.90047 0.90463 0.90836 Alpha virt. eigenvalues -- 0.91559 0.92480 0.93798 0.94080 0.94899 Alpha virt. eigenvalues -- 0.95385 0.96126 0.97303 0.97337 0.99490 Alpha virt. eigenvalues -- 1.00123 1.00702 1.02251 1.02509 1.05050 Alpha virt. eigenvalues -- 1.09027 1.10534 1.10652 1.13034 1.15707 Alpha virt. eigenvalues -- 1.17161 1.19908 1.20707 1.23489 1.27199 Alpha virt. eigenvalues -- 1.30823 1.37213 1.37923 1.40399 1.43022 Alpha virt. eigenvalues -- 1.44477 1.45953 1.46177 1.48417 1.49052 Alpha virt. eigenvalues -- 1.51707 1.51990 1.52766 1.55140 1.58815 Alpha virt. eigenvalues -- 1.63400 1.65249 1.69444 1.72741 1.74822 Alpha virt. eigenvalues -- 1.76589 1.78730 1.78876 1.79572 1.81344 Alpha virt. eigenvalues -- 1.81716 1.83964 1.84678 1.85430 1.88328 Alpha virt. eigenvalues -- 1.89401 1.91593 1.93626 1.95496 1.96828 Alpha virt. eigenvalues -- 1.97707 1.98770 1.99479 2.01808 2.02361 Alpha virt. eigenvalues -- 2.04488 2.06479 2.08620 2.09013 2.10720 Alpha virt. eigenvalues -- 2.13770 2.14969 2.16672 2.18033 2.20515 Alpha virt. eigenvalues -- 2.23957 2.25352 2.25857 2.26596 2.28753 Alpha virt. eigenvalues -- 2.31091 2.32109 2.33867 2.35277 2.37951 Alpha virt. eigenvalues -- 2.38674 2.42116 2.45942 2.48391 2.49819 Alpha virt. eigenvalues -- 2.51241 2.53647 2.57479 2.59926 2.62647 Alpha virt. eigenvalues -- 2.66429 2.70003 2.70954 2.73176 2.75154 Alpha virt. eigenvalues -- 2.78164 2.82664 2.83946 2.86283 2.87357 Alpha virt. eigenvalues -- 2.96563 2.98829 3.08827 3.10248 3.41206 Alpha virt. eigenvalues -- 3.86620 4.10692 4.12561 4.14414 4.18490 Alpha virt. eigenvalues -- 4.21371 4.28397 4.29021 4.31097 4.35250 Alpha virt. eigenvalues -- 4.36627 4.49166 4.59411 4.61790 4.74757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258202 0.342216 -0.029190 -0.027349 -0.030570 0.353465 2 C 0.342216 5.111530 0.365559 0.373406 0.366808 -0.038150 3 H -0.029190 0.365559 0.569376 -0.027249 -0.029006 0.004543 4 H -0.027349 0.373406 -0.027249 0.532906 -0.027286 -0.007311 5 H -0.030570 0.366808 -0.029006 -0.027286 0.565922 -0.001914 6 C 0.353465 -0.038150 0.004543 -0.007311 -0.001914 4.671971 7 C -0.044689 -0.001397 -0.000018 -0.000092 0.001601 0.552796 8 C 0.006851 -0.000220 0.000002 0.000015 -0.000046 -0.023309 9 C 0.000464 0.000025 0.000000 -0.000005 -0.000008 -0.025843 10 C 0.005798 0.000017 0.000002 0.000030 -0.000054 -0.026229 11 C -0.071815 -0.004866 0.000087 0.004487 -0.000186 0.529283 12 H -0.010468 0.000496 -0.000061 0.001992 0.000024 -0.041666 13 H -0.000180 0.000000 0.000000 0.000003 0.000000 0.003447 14 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000383 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000022 16 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000039 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000019 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 27 H -0.000181 0.000002 0.000000 0.000000 0.000001 0.003889 28 H -0.011160 0.000175 -0.000021 0.000004 0.000103 -0.042202 29 C 0.313823 -0.041910 -0.001700 -0.007804 0.005300 -0.027216 30 O -0.094407 0.002506 0.000070 0.000112 -0.000050 0.003989 31 H 0.011056 -0.000367 -0.000015 -0.000006 0.000005 -0.000263 32 O -0.079253 0.001293 0.000259 0.006551 0.000267 -0.008350 33 H 0.344813 -0.040532 -0.003223 0.004905 -0.002818 -0.036339 7 8 9 10 11 12 1 C -0.044689 0.006851 0.000464 0.005798 -0.071815 -0.010468 2 C -0.001397 -0.000220 0.000025 0.000017 -0.004866 0.000496 3 H -0.000018 0.000002 0.000000 0.000002 0.000087 -0.000061 4 H -0.000092 0.000015 -0.000005 0.000030 0.004487 0.001992 5 H 0.001601 -0.000046 -0.000008 -0.000054 -0.000186 0.000024 6 C 0.552796 -0.023309 -0.025843 -0.026229 0.529283 -0.041666 7 C 4.988723 0.491840 -0.022232 -0.052848 -0.039427 0.005742 8 C 0.491840 4.996204 0.541389 -0.032094 -0.054091 0.000544 9 C -0.022232 0.541389 4.624400 0.547169 -0.025665 0.003417 10 C -0.052848 -0.032094 0.547169 4.992163 0.484100 -0.036645 11 C -0.039427 -0.054091 -0.025665 0.484100 5.033019 0.349101 12 H 0.005742 0.000544 0.003417 -0.036645 0.349101 0.569296 13 H 0.000649 0.006315 -0.042191 0.351790 -0.043177 -0.004876 14 C 0.006425 -0.061032 0.360010 -0.051361 0.007030 -0.000156 15 C 0.000083 -0.004457 -0.036589 -0.002760 -0.000126 0.000000 16 C 0.000002 0.000156 0.003994 -0.000052 0.000002 0.000000 17 H 0.000000 -0.000003 -0.000114 0.000001 0.000000 0.000000 18 H 0.000000 -0.000005 0.000060 -0.000001 0.000000 0.000000 19 H 0.000000 0.000002 0.000068 -0.000001 0.000000 0.000000 20 C -0.000004 -0.000785 -0.004517 0.000181 -0.000120 -0.000001 21 H -0.000001 -0.000002 0.000121 -0.000002 0.000002 0.000000 22 H -0.000001 0.000050 -0.000596 0.000261 0.000008 0.000000 23 H -0.000080 0.000666 0.006485 0.003319 0.000104 -0.000003 24 H -0.000142 0.004757 -0.005257 0.000129 0.000001 0.000000 25 H 0.000043 -0.006123 -0.028530 0.003209 -0.000233 0.000003 26 H -0.000200 0.004674 -0.032319 -0.005363 0.000185 -0.000008 27 H -0.042385 0.351857 -0.045638 0.006134 0.000570 0.000018 28 H 0.350792 -0.042122 0.003560 0.000573 0.006351 -0.000172 29 C 0.000678 -0.000138 0.000000 0.000273 -0.001962 0.002669 30 O -0.000183 0.000000 0.000000 -0.000018 -0.000572 0.000085 31 H 0.000012 -0.000001 0.000000 -0.000003 -0.000128 -0.000007 32 O -0.000040 0.000001 0.000000 0.000175 0.000925 0.008594 33 H -0.009387 0.000361 -0.000017 -0.000080 0.006929 0.000074 13 14 15 16 17 18 1 C -0.000180 0.000001 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000003 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 0.003447 0.000383 0.000022 0.000000 0.000000 0.000000 7 C 0.000649 0.006425 0.000083 0.000002 0.000000 0.000000 8 C 0.006315 -0.061032 -0.004457 0.000156 -0.000003 -0.000005 9 C -0.042191 0.360010 -0.036589 0.003994 -0.000114 0.000060 10 C 0.351790 -0.051361 -0.002760 -0.000052 0.000001 -0.000001 11 C -0.043177 0.007030 -0.000126 0.000002 0.000000 0.000000 12 H -0.004876 -0.000156 0.000000 0.000000 0.000000 0.000000 13 H 0.604171 -0.009893 0.000064 -0.000025 0.000000 0.000000 14 C -0.009893 5.183873 0.368372 -0.046250 0.004624 -0.004024 15 C 0.000064 0.368372 4.871097 0.367618 -0.028009 -0.030537 16 C -0.000025 -0.046250 0.367618 5.116997 0.369705 0.369412 17 H 0.000000 0.004624 -0.028009 0.369705 0.576260 -0.030088 18 H 0.000000 -0.004024 -0.030537 0.369412 -0.030088 0.580776 19 H 0.000002 -0.005958 -0.033956 0.372025 -0.031639 -0.031611 20 C 0.000215 -0.051087 0.382878 -0.054815 -0.003309 0.005265 21 H 0.000000 0.005067 -0.029624 -0.003874 0.004020 -0.000029 22 H 0.000393 -0.005300 -0.036168 -0.005372 -0.000252 -0.000029 23 H 0.000059 -0.005955 -0.028697 0.005201 -0.000064 -0.000177 24 H 0.000028 -0.049701 0.378906 -0.044324 -0.003467 -0.003181 25 H 0.000045 0.355120 -0.037935 -0.005160 0.000008 0.005431 26 H 0.006896 0.353291 -0.036163 -0.004307 -0.000090 -0.000226 27 H -0.000189 -0.008577 0.000532 -0.000134 0.000004 0.000011 28 H 0.000019 -0.000171 -0.000002 0.000000 0.000000 0.000000 29 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000009 0.000000 0.000000 -0.000039 -0.000002 7 C 0.000000 -0.000004 -0.000001 -0.000001 -0.000080 -0.000142 8 C 0.000002 -0.000785 -0.000002 0.000050 0.000666 0.004757 9 C 0.000068 -0.004517 0.000121 -0.000596 0.006485 -0.005257 10 C -0.000001 0.000181 -0.000002 0.000261 0.003319 0.000129 11 C 0.000000 -0.000120 0.000002 0.000008 0.000104 0.000001 12 H 0.000000 -0.000001 0.000000 0.000000 -0.000003 0.000000 13 H 0.000002 0.000215 0.000000 0.000393 0.000059 0.000028 14 C -0.005958 -0.051087 0.005067 -0.005300 -0.005955 -0.049701 15 C -0.033956 0.382878 -0.029624 -0.036168 -0.028697 0.378906 16 C 0.372025 -0.054815 -0.003874 -0.005372 0.005201 -0.044324 17 H -0.031639 -0.003309 0.004020 -0.000252 -0.000064 -0.003467 18 H -0.031611 0.005265 -0.000029 -0.000029 -0.000177 -0.003181 19 H 0.581847 -0.005455 -0.000245 0.005019 -0.000028 0.005733 20 C -0.005455 5.115390 0.370468 0.371108 0.369561 -0.047019 21 H -0.000245 0.370468 0.578577 -0.031848 -0.028950 -0.003672 22 H 0.005019 0.371108 -0.031848 0.587481 -0.030657 0.005855 23 H -0.000028 0.369561 -0.028950 -0.030657 0.556146 -0.002769 24 H 0.005733 -0.047019 -0.003672 0.005855 -0.002769 0.632533 25 H -0.000360 0.005898 -0.000167 -0.000038 0.000048 -0.003437 26 H 0.004836 -0.007909 0.000005 0.005180 -0.000026 0.006350 27 H 0.000001 0.000059 0.000000 0.000001 -0.000010 0.001924 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 -0.000181 -0.011160 0.313823 -0.094407 2 C 0.000000 0.000000 0.000002 0.000175 -0.041910 0.002506 3 H 0.000000 0.000000 0.000000 -0.000021 -0.001700 0.000070 4 H 0.000000 0.000000 0.000000 0.000004 -0.007804 0.000112 5 H 0.000000 0.000000 0.000001 0.000103 0.005300 -0.000050 6 C 0.000019 0.000007 0.003889 -0.042202 -0.027216 0.003989 7 C 0.000043 -0.000200 -0.042385 0.350792 0.000678 -0.000183 8 C -0.006123 0.004674 0.351857 -0.042122 -0.000138 0.000000 9 C -0.028530 -0.032319 -0.045638 0.003560 0.000000 0.000000 10 C 0.003209 -0.005363 0.006134 0.000573 0.000273 -0.000018 11 C -0.000233 0.000185 0.000570 0.006351 -0.001962 -0.000572 12 H 0.000003 -0.000008 0.000018 -0.000172 0.002669 0.000085 13 H 0.000045 0.006896 -0.000189 0.000019 -0.000001 0.000000 14 C 0.355120 0.353291 -0.008577 -0.000171 0.000000 0.000000 15 C -0.037935 -0.036163 0.000532 -0.000002 0.000000 0.000000 16 C -0.005160 -0.004307 -0.000134 0.000000 0.000000 0.000000 17 H 0.000008 -0.000090 0.000004 0.000000 0.000000 0.000000 18 H 0.005431 -0.000226 0.000011 0.000000 0.000000 0.000000 19 H -0.000360 0.004836 0.000001 0.000000 0.000000 0.000000 20 C 0.005898 -0.007909 0.000059 0.000000 0.000000 0.000000 21 H -0.000167 0.000005 0.000000 0.000000 0.000000 0.000000 22 H -0.000038 0.005180 0.000001 0.000000 0.000000 0.000000 23 H 0.000048 -0.000026 -0.000010 0.000000 0.000000 0.000000 24 H -0.003437 0.006350 0.001924 0.000004 0.000000 0.000000 25 H 0.604252 -0.035971 0.003838 -0.000004 0.000000 0.000000 26 H -0.035971 0.605738 0.000040 0.000003 0.000000 0.000000 27 H 0.003838 0.000040 0.610010 -0.005423 0.000001 0.000000 28 H -0.000004 0.000003 -0.005423 0.606338 0.000189 -0.000021 29 C 0.000000 0.000000 0.000001 0.000189 4.371246 0.294691 30 O 0.000000 0.000000 0.000000 -0.000021 0.294691 8.228796 31 H 0.000000 0.000000 0.000000 0.000002 -0.009464 0.216857 32 O 0.000000 0.000000 0.000000 -0.000001 0.544055 -0.086177 33 H 0.000000 0.000000 -0.000013 0.007226 -0.032221 0.004184 31 32 33 1 C 0.011056 -0.079253 0.344813 2 C -0.000367 0.001293 -0.040532 3 H -0.000015 0.000259 -0.003223 4 H -0.000006 0.006551 0.004905 5 H 0.000005 0.000267 -0.002818 6 C -0.000263 -0.008350 -0.036339 7 C 0.000012 -0.000040 -0.009387 8 C -0.000001 0.000001 0.000361 9 C 0.000000 0.000000 -0.000017 10 C -0.000003 0.000175 -0.000080 11 C -0.000128 0.000925 0.006929 12 H -0.000007 0.008594 0.000074 13 H 0.000000 -0.000001 0.000003 14 C 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 -0.000013 28 H 0.000002 -0.000001 0.007226 29 C -0.009464 0.544055 -0.032221 30 O 0.216857 -0.086177 0.004184 31 H 0.364906 0.010894 -0.000553 32 O 0.010894 8.066636 0.003365 33 H -0.000553 0.003365 0.596387 Mulliken charges: 1 1 C -0.237427 2 C -0.436592 3 H 0.150585 4 H 0.172691 5 H 0.151907 6 C 0.155011 7 C -0.186261 8 C -0.181258 9 C 0.178363 10 C -0.187813 11 C -0.179815 12 H 0.152009 13 H 0.126432 14 C -0.344730 15 C -0.064549 16 C -0.440798 17 H 0.142414 18 H 0.138956 19 H 0.139721 20 C -0.446012 21 H 0.140155 22 H 0.134907 23 H 0.155867 24 H 0.126749 25 H 0.140046 26 H 0.135378 27 H 0.123658 28 H 0.125961 29 C 0.589492 30 O -0.569862 31 H 0.407074 32 O -0.469194 33 H 0.156937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080491 2 C 0.038592 6 C 0.155011 7 C -0.060300 8 C -0.057600 9 C 0.178363 10 C -0.061381 11 C -0.027806 14 C -0.069306 15 C 0.062200 16 C -0.019706 20 C -0.015085 29 C 0.589492 30 O -0.162788 32 O -0.469194 APT charges: 1 1 C 0.034167 2 C 0.056345 3 H -0.038872 4 H 0.016509 5 H -0.006229 6 C 0.031089 7 C -0.022197 8 C -0.055488 9 C 0.060967 10 C -0.044103 11 C -0.054902 12 H 0.047752 13 H 0.011503 14 C 0.104265 15 C 0.144454 16 C 0.077785 17 H -0.047271 18 H -0.031009 19 H -0.026977 20 C 0.046469 21 H -0.035088 22 H -0.024156 23 H -0.013999 24 H -0.066210 25 H -0.061290 26 H -0.043481 27 H 0.010939 28 H 0.010198 29 C 1.026920 30 O -0.665686 31 H 0.279445 32 O -0.693337 33 H -0.028512 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005655 2 C 0.027752 6 C 0.031089 7 C -0.012000 8 C -0.044549 9 C 0.060967 10 C -0.032600 11 C -0.007150 14 C -0.000507 15 C 0.078244 16 C -0.027471 20 C -0.026773 29 C 1.026920 30 O -0.386242 32 O -0.693337 Electronic spatial extent (au): = 4714.7207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8782 Y= 0.3578 Z= 1.2485 Tot= 1.5678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.8140 YY= -87.5213 ZZ= -90.5001 XY= 0.2701 XZ= 5.5683 YZ= -0.5838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1311 YY= 1.4238 ZZ= -1.5549 XY= 0.2701 XZ= 5.5683 YZ= -0.5838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.0022 YYY= -30.9164 ZZZ= -0.9908 XYY= 25.5274 XXY= -1.8241 XXZ= 26.4072 XZZ= -2.0397 YZZ= 0.5327 YYZ= 13.6986 XYZ= -12.0390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5080.2742 YYYY= -683.0206 ZZZZ= -459.0351 XXXY= -41.2584 XXXZ= 101.3906 YYYX= -111.7874 YYYZ= -28.6410 ZZZX= 6.3687 ZZZY= 8.5463 XXYY= -894.3088 XXZZ= -943.0445 YYZZ= -197.6071 XXYZ= -52.1913 YYXZ= 30.4964 ZZXY= -0.6290 N-N= 9.658042401062D+02 E-N=-3.457272985821D+03 KE= 6.504394520724D+02 Exact polarizability: 188.024 -3.132 109.139 -0.386 11.682 123.787 Approx polarizability: 238.513 -10.999 156.004 -1.501 31.953 218.990 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 --- -0.7431 -0.0007 -0.0005 -0.0005 6.4540 11.2105 Low frequencies --- 28.7253 37.8976 48.7625 Diagonal vibrational polarizability: 45.6675652 16.0881690 7.6074881 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 -- 28.6634 37.8782 48.7114 Red. masses -- 3.5418 6.4032 3.8675 Frc consts -- 0.0017 0.0054 0.0054 IR Inten -- 0.0963 1.3091 0.6878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 0.01 -0.01 -0.01 -0.02 0.02 2 6 -0.03 0.08 0.14 0.07 -0.01 0.02 0.05 -0.03 0.06 3 1 -0.04 0.11 0.16 0.06 -0.07 0.03 0.04 -0.07 0.10 4 1 -0.01 0.16 0.12 0.07 0.02 0.01 0.08 -0.01 0.05 5 1 -0.08 0.06 0.21 0.12 0.01 0.03 0.08 -0.02 0.06 6 6 -0.01 -0.05 0.02 0.01 0.06 -0.03 -0.01 0.03 -0.01 7 6 -0.03 -0.03 -0.01 0.01 0.05 -0.03 -0.02 -0.05 0.02 8 6 -0.03 -0.04 -0.05 0.01 0.04 -0.03 -0.02 -0.05 0.01 9 6 0.00 -0.06 -0.05 0.01 0.04 -0.03 0.00 0.04 -0.04 10 6 0.03 -0.09 -0.01 0.02 0.07 -0.04 0.01 0.15 -0.08 11 6 0.02 -0.08 0.02 0.02 0.08 -0.04 0.01 0.14 -0.07 12 1 0.04 -0.09 0.04 0.02 0.10 -0.05 0.02 0.20 -0.09 13 1 0.05 -0.11 -0.01 0.02 0.07 -0.05 0.03 0.22 -0.11 14 6 0.01 -0.05 -0.10 0.01 -0.02 -0.01 0.00 0.00 -0.04 15 6 -0.05 0.08 0.02 0.07 -0.02 0.05 0.02 0.03 0.02 16 6 -0.04 0.12 -0.06 0.05 -0.11 0.04 0.01 -0.09 -0.11 17 1 -0.08 0.22 0.03 0.10 -0.10 0.09 0.03 -0.05 -0.04 18 1 -0.01 0.18 -0.21 0.00 -0.10 -0.03 -0.08 -0.06 -0.27 19 1 -0.01 -0.02 -0.05 0.05 -0.20 0.05 0.08 -0.26 -0.12 20 6 -0.08 0.01 0.22 0.15 -0.03 0.14 0.16 0.01 0.21 21 1 -0.12 0.11 0.30 0.18 -0.02 0.18 0.15 0.03 0.24 22 1 -0.06 -0.12 0.23 0.16 -0.10 0.15 0.26 -0.13 0.20 23 1 -0.09 0.00 0.28 0.16 0.04 0.15 0.16 0.09 0.32 24 1 -0.08 0.21 0.02 0.06 0.06 0.05 -0.06 0.17 0.03 25 1 0.03 0.00 -0.24 -0.03 -0.02 -0.05 -0.03 0.01 -0.11 26 1 0.04 -0.18 -0.09 -0.01 -0.08 0.00 0.00 -0.07 -0.04 27 1 -0.05 -0.02 -0.07 0.00 0.03 -0.03 -0.04 -0.13 0.04 28 1 -0.06 -0.01 -0.01 0.00 0.04 -0.02 -0.04 -0.14 0.06 29 6 0.05 0.02 -0.04 -0.07 -0.02 -0.01 -0.07 -0.03 0.00 30 8 0.05 -0.07 -0.10 -0.47 -0.13 -0.08 0.10 0.00 0.02 31 1 0.10 -0.04 -0.16 -0.50 -0.14 -0.08 0.05 -0.01 0.01 32 8 0.11 0.12 -0.07 0.18 0.05 0.05 -0.23 -0.08 -0.04 33 1 -0.04 -0.09 0.08 0.00 -0.01 0.00 -0.03 -0.05 0.03 4 5 6 A A A Frequencies -- 56.3217 68.2630 112.0060 Red. masses -- 4.0256 2.9948 4.8126 Frc consts -- 0.0075 0.0082 0.0356 IR Inten -- 0.4051 0.1893 0.1509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.06 -0.02 -0.01 0.05 0.09 0.10 0.00 2 6 0.00 0.00 0.12 0.06 0.02 0.14 0.16 0.04 0.00 3 1 0.00 -0.03 0.12 0.04 0.00 0.21 0.16 -0.05 -0.01 4 1 -0.01 0.07 0.11 0.12 0.06 0.12 0.12 0.07 0.00 5 1 0.01 0.00 0.19 0.06 0.02 0.15 0.25 0.08 0.02 6 6 -0.02 0.00 0.04 -0.01 0.02 -0.03 0.08 0.13 0.01 7 6 0.00 0.21 -0.05 -0.04 0.02 -0.05 0.07 0.10 0.01 8 6 0.01 0.25 -0.07 -0.03 0.01 -0.09 0.06 -0.02 0.04 9 6 -0.01 0.08 0.00 0.00 -0.01 -0.11 0.06 -0.12 0.08 10 6 -0.03 -0.10 0.09 0.04 0.02 -0.09 0.09 -0.09 0.08 11 6 -0.03 -0.14 0.10 0.03 0.04 -0.06 0.09 0.04 0.04 12 1 -0.05 -0.27 0.16 0.06 0.05 -0.04 0.11 0.05 0.05 13 1 -0.04 -0.23 0.14 0.07 0.02 -0.11 0.10 -0.15 0.10 14 6 -0.01 0.04 0.02 0.00 -0.06 -0.10 0.07 -0.14 0.03 15 6 0.04 -0.02 -0.01 0.07 -0.03 0.01 -0.05 -0.07 -0.01 16 6 0.03 -0.11 -0.03 0.06 0.04 0.26 -0.02 0.08 -0.10 17 1 0.07 -0.15 -0.04 0.12 0.03 0.32 -0.13 0.12 -0.15 18 1 -0.04 -0.13 -0.02 0.15 0.03 0.35 0.06 0.10 -0.10 19 1 0.05 -0.12 -0.03 -0.11 0.10 0.31 0.05 0.13 -0.12 20 6 0.13 0.00 -0.03 -0.06 -0.03 -0.06 -0.17 -0.11 0.01 21 1 0.14 -0.03 -0.06 0.05 -0.03 0.05 -0.26 -0.05 -0.01 22 1 0.16 0.01 -0.05 -0.28 -0.03 0.00 -0.15 -0.09 0.00 23 1 0.13 0.05 -0.01 -0.04 -0.06 -0.28 -0.19 -0.21 0.04 24 1 0.03 -0.03 -0.01 0.23 -0.05 -0.03 -0.10 -0.10 0.01 25 1 -0.04 0.02 0.06 -0.02 -0.05 -0.16 0.08 -0.11 -0.03 26 1 -0.02 0.07 0.02 -0.02 -0.14 -0.08 0.13 -0.16 0.01 27 1 0.02 0.39 -0.14 -0.06 -0.01 -0.11 0.04 -0.04 0.04 28 1 0.02 0.33 -0.11 -0.07 0.01 -0.04 0.06 0.16 -0.01 29 6 -0.04 -0.04 -0.04 -0.03 -0.01 0.03 -0.08 0.04 -0.03 30 8 0.05 -0.09 -0.07 0.02 -0.01 0.02 -0.12 0.03 -0.04 31 1 0.04 -0.07 -0.13 0.01 -0.01 0.01 -0.27 -0.01 -0.07 32 8 -0.11 0.01 -0.08 -0.08 0.00 0.01 -0.23 0.00 -0.07 33 1 -0.03 -0.11 0.07 -0.07 -0.05 0.07 0.11 0.07 0.00 7 8 9 A A A Frequencies -- 156.5772 196.7154 224.1776 Red. masses -- 3.8050 2.8112 1.0691 Frc consts -- 0.0550 0.0641 0.0317 IR Inten -- 0.1335 0.3917 0.3152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 -0.01 0.03 -0.04 0.00 0.00 -0.01 2 6 0.21 -0.05 0.12 0.04 0.13 0.11 0.01 0.02 0.02 3 1 0.17 -0.12 0.31 -0.02 0.33 0.39 0.08 -0.36 -0.33 4 1 0.37 0.00 0.09 0.35 0.09 0.08 -0.42 0.36 -0.02 5 1 0.25 -0.02 0.09 -0.17 0.06 0.00 0.36 0.10 0.43 6 6 0.01 0.06 -0.12 0.00 -0.06 -0.10 0.00 0.00 -0.01 7 6 0.03 0.08 -0.11 0.04 -0.09 -0.06 0.00 -0.01 -0.01 8 6 0.02 0.06 -0.02 0.04 -0.09 -0.01 0.00 -0.02 -0.01 9 6 -0.06 0.01 0.03 0.01 -0.06 0.00 0.00 -0.01 -0.01 10 6 -0.08 0.06 -0.02 -0.04 -0.11 -0.02 0.00 -0.02 -0.01 11 6 -0.06 0.08 -0.11 -0.02 -0.11 -0.07 0.00 -0.01 -0.01 12 1 -0.10 0.09 -0.15 -0.05 -0.13 -0.08 0.00 -0.01 -0.01 13 1 -0.12 0.06 -0.01 -0.08 -0.13 0.01 -0.01 -0.03 0.00 14 6 -0.08 -0.02 0.11 0.01 0.07 0.08 0.00 0.01 0.01 15 6 -0.11 -0.05 0.05 0.01 0.04 0.03 0.00 0.01 0.00 16 6 -0.11 -0.05 -0.04 0.01 0.01 0.01 -0.01 0.00 0.02 17 1 -0.14 -0.07 -0.10 0.02 0.01 0.01 0.01 0.06 0.12 18 1 -0.14 -0.06 -0.03 -0.01 0.01 0.01 0.01 0.04 -0.09 19 1 -0.04 -0.02 -0.06 0.03 0.00 0.01 -0.04 -0.13 0.04 20 6 -0.11 -0.04 0.02 0.08 0.08 -0.02 0.01 0.02 -0.01 21 1 -0.18 -0.05 -0.04 -0.03 0.03 -0.20 -0.09 0.01 -0.12 22 1 -0.04 0.00 0.00 0.29 0.18 -0.09 0.15 0.08 -0.06 23 1 -0.13 -0.08 0.10 0.06 0.06 0.16 -0.01 -0.02 0.12 24 1 -0.17 -0.09 0.07 -0.01 0.01 0.04 0.00 0.00 0.00 25 1 -0.07 -0.03 0.19 0.10 0.07 0.19 0.02 0.01 0.02 26 1 -0.12 0.06 0.11 -0.07 0.17 0.08 -0.02 0.03 0.01 27 1 0.07 0.06 0.01 0.06 -0.09 0.01 0.00 -0.02 -0.01 28 1 0.07 0.09 -0.13 0.07 -0.10 -0.08 0.00 -0.01 -0.01 29 6 0.05 -0.03 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 30 8 0.08 -0.01 0.02 -0.07 0.09 0.03 0.00 0.03 0.01 31 1 0.17 0.01 0.05 -0.14 0.05 0.08 0.00 0.02 0.04 32 8 0.14 -0.03 0.03 -0.06 -0.03 0.00 0.01 -0.01 0.01 33 1 -0.09 -0.09 0.00 -0.11 -0.01 -0.01 0.00 -0.01 -0.01 10 11 12 A A A Frequencies -- 229.0752 244.7743 253.1918 Red. masses -- 1.1004 1.5537 1.8220 Frc consts -- 0.0340 0.0548 0.0688 IR Inten -- 0.3704 0.1783 0.7888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 0.03 -0.01 0.01 -0.03 -0.02 2 6 0.01 -0.03 -0.02 0.11 -0.04 -0.01 -0.10 0.11 0.04 3 1 -0.01 0.07 0.08 0.10 -0.13 0.03 -0.10 0.23 0.02 4 1 0.13 -0.16 0.00 0.13 -0.05 -0.01 -0.10 0.20 0.02 5 1 -0.08 -0.05 -0.18 0.20 0.00 -0.05 -0.23 0.05 0.15 6 6 0.00 0.01 0.02 0.01 0.02 0.00 0.02 -0.03 -0.01 7 6 -0.01 0.01 0.01 -0.01 -0.03 0.02 0.05 0.01 -0.01 8 6 -0.01 0.01 0.00 -0.01 -0.05 0.03 0.05 0.05 0.01 9 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.03 0.04 0.02 10 6 0.01 0.01 0.00 -0.01 -0.05 0.04 0.00 0.06 0.00 11 6 0.01 0.01 0.02 -0.01 -0.04 0.03 0.00 0.01 -0.02 12 1 0.02 0.02 0.02 -0.02 -0.05 0.03 -0.01 0.01 -0.04 13 1 0.02 0.01 0.00 -0.01 -0.07 0.04 -0.02 0.08 0.00 14 6 0.00 0.00 -0.01 -0.02 0.04 -0.03 0.02 0.00 0.03 15 6 0.00 0.00 -0.01 -0.03 0.05 -0.03 0.01 -0.03 0.00 16 6 -0.01 -0.01 0.04 -0.05 -0.06 0.01 0.02 -0.01 -0.04 17 1 0.04 0.23 0.40 0.04 0.04 0.22 0.01 0.21 0.23 18 1 0.05 0.14 -0.35 -0.10 0.01 -0.21 0.06 0.12 -0.38 19 1 -0.12 -0.44 0.10 -0.12 -0.34 0.05 -0.01 -0.37 0.00 20 6 -0.02 0.00 -0.03 0.01 0.06 -0.03 -0.07 -0.05 0.00 21 1 -0.26 0.00 -0.26 0.36 0.03 0.25 0.11 -0.02 0.20 22 1 0.27 0.13 -0.12 -0.38 -0.07 0.09 -0.36 -0.13 0.08 23 1 -0.07 -0.11 0.25 0.09 0.23 -0.42 -0.03 -0.03 -0.29 24 1 0.02 -0.01 -0.01 -0.01 0.07 -0.03 0.00 -0.04 0.00 25 1 0.00 0.00 -0.01 0.00 0.06 -0.04 0.00 -0.02 0.07 26 1 0.00 0.00 -0.01 0.00 0.05 -0.04 0.03 0.04 0.03 27 1 -0.02 0.01 -0.01 -0.01 -0.06 0.04 0.07 0.07 0.01 28 1 -0.02 0.02 0.01 -0.02 -0.03 0.02 0.08 0.00 -0.02 29 6 0.00 0.00 0.01 0.00 0.02 0.00 0.02 -0.03 -0.02 30 8 0.01 -0.02 -0.01 0.00 0.02 -0.01 -0.02 0.02 0.02 31 1 0.01 -0.01 -0.03 -0.01 0.02 -0.02 -0.06 0.00 0.07 32 8 0.00 0.02 0.00 0.00 0.04 -0.01 0.01 -0.11 0.01 33 1 0.02 0.02 0.01 0.02 0.04 -0.01 0.01 -0.07 -0.01 13 14 15 A A A Frequencies -- 297.7052 315.5134 345.0719 Red. masses -- 2.7095 3.5679 3.3858 Frc consts -- 0.1415 0.2093 0.2375 IR Inten -- 0.9088 0.4219 1.0992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.03 -0.05 -0.02 -0.10 0.02 0.02 0.00 2 6 0.00 -0.10 0.00 0.09 0.01 0.04 0.09 -0.03 0.00 3 1 0.00 -0.22 -0.02 0.06 -0.05 0.22 0.09 -0.15 0.03 4 1 -0.05 -0.13 0.01 0.26 0.08 0.00 0.09 -0.02 0.00 5 1 0.12 -0.05 -0.04 0.12 0.02 0.04 0.20 0.01 -0.01 6 6 -0.06 -0.01 -0.06 -0.07 0.04 0.02 0.01 -0.14 0.01 7 6 -0.02 -0.01 -0.04 -0.06 0.01 0.07 0.03 -0.15 0.04 8 6 -0.01 -0.01 0.00 -0.08 0.01 0.11 0.05 0.08 0.00 9 6 0.01 -0.01 0.01 -0.06 0.04 0.08 0.01 0.19 -0.03 10 6 -0.05 -0.02 -0.03 -0.09 0.00 0.10 -0.02 0.08 0.00 11 6 -0.05 -0.02 -0.06 -0.10 0.00 0.06 -0.04 -0.14 0.03 12 1 -0.05 -0.01 -0.06 -0.12 -0.02 0.05 -0.08 -0.21 0.03 13 1 -0.10 -0.01 -0.02 -0.13 -0.02 0.13 -0.06 0.12 0.00 14 6 0.04 0.00 0.11 0.00 -0.06 -0.12 0.00 0.09 -0.05 15 6 0.09 -0.07 0.04 0.07 -0.04 -0.07 0.06 -0.01 -0.06 16 6 0.14 0.13 -0.07 0.10 0.12 0.00 0.05 -0.08 0.00 17 1 -0.05 0.37 0.03 0.01 0.23 0.05 0.13 -0.18 -0.04 18 1 0.32 0.26 -0.31 0.28 0.17 -0.02 -0.03 -0.13 0.08 19 1 0.21 -0.02 -0.09 0.04 0.14 0.01 0.03 -0.04 0.00 20 6 0.04 -0.07 0.00 0.08 -0.06 -0.01 -0.14 -0.11 0.06 21 1 0.16 -0.07 0.11 0.05 -0.04 -0.02 -0.39 0.10 0.09 22 1 -0.14 -0.09 0.05 0.16 -0.10 -0.03 -0.10 -0.17 0.06 23 1 0.06 -0.05 -0.18 0.08 -0.05 0.07 -0.20 -0.36 0.18 24 1 0.06 -0.12 0.05 0.12 0.00 -0.08 0.09 0.01 -0.07 25 1 0.05 -0.05 0.28 -0.15 -0.06 -0.32 -0.11 0.03 0.03 26 1 -0.06 0.14 0.12 0.16 -0.26 -0.14 0.02 0.14 -0.05 27 1 -0.01 -0.01 -0.01 -0.07 -0.02 0.13 0.09 0.11 0.02 28 1 0.02 -0.01 -0.05 -0.04 -0.02 0.07 0.06 -0.24 0.06 29 6 -0.05 0.04 0.06 -0.02 -0.03 -0.11 0.01 0.06 0.00 30 8 0.01 -0.03 0.01 -0.01 0.12 -0.03 -0.04 0.08 0.01 31 1 0.10 0.01 -0.05 0.08 0.11 0.12 -0.11 0.05 0.04 32 8 -0.03 0.15 0.02 0.09 -0.13 -0.04 -0.04 0.08 -0.02 33 1 -0.15 0.05 0.03 -0.01 -0.12 -0.08 -0.01 0.04 -0.01 16 17 18 A A A Frequencies -- 381.7645 406.6465 420.7671 Red. masses -- 2.8620 2.6336 3.0323 Frc consts -- 0.2458 0.2566 0.3163 IR Inten -- 0.5067 0.1746 0.0362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.09 -0.03 -0.02 0.00 0.00 0.00 2 6 -0.05 0.00 0.00 -0.04 -0.05 0.03 0.00 0.00 0.01 3 1 -0.04 0.01 -0.06 -0.05 -0.07 0.08 0.00 -0.01 0.01 4 1 -0.11 0.02 0.01 0.00 -0.05 0.02 0.01 0.00 0.01 5 1 -0.06 -0.01 0.05 -0.03 -0.04 0.01 0.01 0.00 0.00 6 6 0.02 -0.03 -0.13 -0.06 0.07 -0.02 -0.01 0.00 0.01 7 6 0.12 0.01 -0.08 -0.02 0.04 0.02 0.01 0.20 -0.08 8 6 0.09 0.01 0.12 -0.01 -0.02 0.04 -0.03 -0.19 0.08 9 6 0.01 0.01 0.14 0.05 -0.05 0.03 0.00 -0.01 -0.01 10 6 -0.06 0.04 0.07 0.00 -0.08 0.01 0.02 0.19 -0.10 11 6 -0.05 -0.02 -0.10 0.00 0.06 -0.04 -0.02 -0.19 0.09 12 1 -0.14 -0.04 -0.16 0.04 0.11 -0.03 -0.03 -0.39 0.20 13 1 -0.19 0.08 0.11 -0.03 -0.12 0.05 0.05 0.40 -0.20 14 6 0.04 -0.07 -0.11 0.09 0.03 -0.01 0.00 0.00 0.01 15 6 -0.02 0.03 -0.05 0.12 0.10 0.07 0.02 0.01 0.03 16 6 -0.03 -0.01 0.02 0.12 -0.12 -0.03 0.02 -0.01 -0.01 17 1 0.04 -0.05 0.05 0.22 -0.29 -0.13 0.02 -0.03 -0.03 18 1 -0.05 -0.03 0.07 -0.18 -0.20 -0.05 -0.02 -0.02 -0.02 19 1 -0.11 -0.01 0.05 0.27 -0.20 -0.08 0.06 -0.03 -0.02 20 6 0.02 0.03 -0.02 -0.13 0.09 0.00 -0.02 0.01 0.00 21 1 0.02 0.01 -0.04 -0.30 0.18 -0.04 -0.04 0.02 -0.02 22 1 0.06 0.03 -0.03 -0.24 0.25 0.00 -0.04 0.06 0.00 23 1 0.02 0.06 0.02 -0.18 -0.21 -0.08 -0.03 -0.03 -0.02 24 1 0.01 0.07 -0.06 0.13 0.11 0.06 0.01 0.00 0.03 25 1 -0.09 -0.01 -0.47 0.13 0.07 -0.10 0.00 0.01 0.00 26 1 0.30 -0.38 -0.14 0.09 -0.07 0.00 -0.01 -0.01 0.01 27 1 0.18 0.00 0.20 -0.05 -0.03 0.01 -0.06 -0.41 0.17 28 1 0.25 0.01 -0.14 0.00 0.03 0.01 0.02 0.42 -0.18 29 6 -0.01 0.01 0.08 -0.06 -0.02 -0.04 0.00 0.00 -0.01 30 8 0.01 -0.08 0.03 0.01 0.03 -0.01 0.00 0.01 -0.01 31 1 0.01 -0.05 -0.06 0.16 0.07 0.06 0.01 0.01 0.01 32 8 -0.05 0.10 0.04 0.04 -0.01 -0.01 0.01 -0.01 -0.01 33 1 -0.13 0.06 0.01 -0.08 -0.08 -0.01 0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 423.0635 445.3249 556.8292 Red. masses -- 2.4166 3.4982 2.9982 Frc consts -- 0.2548 0.4087 0.5477 IR Inten -- 1.5571 7.3914 4.4078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.10 0.10 -0.03 -0.13 0.04 -0.09 2 6 0.01 -0.05 0.02 0.09 0.17 -0.08 0.01 0.05 -0.02 3 1 0.01 -0.10 0.04 0.09 0.21 -0.11 -0.02 -0.02 0.11 4 1 0.02 -0.07 0.02 0.06 0.21 -0.09 0.11 0.13 -0.06 5 1 0.06 -0.03 -0.01 0.05 0.14 -0.03 0.05 0.06 0.01 6 6 0.00 -0.11 0.05 0.02 0.05 -0.02 -0.05 0.13 -0.05 7 6 0.01 -0.06 0.02 -0.06 -0.05 -0.01 0.02 -0.04 0.09 8 6 0.02 0.08 -0.04 -0.07 -0.02 -0.02 0.05 0.03 0.02 9 6 0.01 0.03 -0.02 -0.09 0.08 -0.04 0.12 0.14 -0.07 10 6 0.03 0.06 -0.03 -0.08 -0.01 0.03 0.08 0.00 -0.05 11 6 0.02 -0.04 0.01 -0.06 -0.02 0.03 0.05 -0.09 0.01 12 1 0.02 -0.02 0.01 -0.11 -0.08 0.03 0.11 -0.29 0.17 13 1 0.04 0.10 -0.05 -0.06 -0.09 0.05 0.03 -0.18 0.04 14 6 -0.01 -0.14 0.03 -0.07 -0.02 -0.01 0.07 -0.03 0.03 15 6 -0.03 -0.01 0.19 0.07 0.01 0.13 -0.05 -0.03 0.03 16 6 -0.02 0.00 -0.03 0.11 -0.01 -0.04 -0.09 0.01 0.01 17 1 -0.14 0.04 -0.10 0.00 0.00 -0.14 -0.09 0.02 0.02 18 1 -0.08 0.03 -0.15 0.03 0.00 -0.15 -0.07 0.01 0.01 19 1 0.19 -0.06 -0.09 0.32 -0.06 -0.11 -0.11 0.01 0.02 20 6 0.01 0.09 -0.05 -0.04 0.04 -0.02 0.01 -0.02 0.00 21 1 0.11 -0.12 -0.22 -0.10 0.01 -0.11 0.08 -0.10 -0.04 22 1 -0.05 0.36 -0.08 -0.12 0.23 -0.03 0.03 0.01 -0.01 23 1 0.03 0.15 -0.20 -0.06 -0.10 -0.11 0.03 0.08 -0.01 24 1 -0.08 -0.03 0.20 0.09 0.01 0.12 -0.11 -0.07 0.05 25 1 -0.08 -0.07 -0.30 -0.16 0.00 -0.16 0.01 -0.03 -0.03 26 1 0.01 -0.50 0.06 -0.11 -0.23 0.02 0.06 -0.09 0.04 27 1 0.03 0.14 -0.07 -0.05 -0.07 0.03 -0.03 -0.18 0.07 28 1 0.00 -0.07 0.02 -0.11 -0.11 0.04 0.05 -0.28 0.17 29 6 0.01 0.02 -0.03 0.08 0.00 0.09 -0.16 -0.01 0.00 30 8 -0.03 0.10 0.00 0.05 -0.18 -0.01 0.02 -0.06 -0.03 31 1 -0.07 0.05 0.10 -0.11 -0.17 -0.27 0.57 0.15 -0.10 32 8 0.00 0.03 -0.04 -0.03 -0.05 0.08 0.02 -0.02 0.07 33 1 0.02 -0.05 0.01 0.08 0.21 -0.05 -0.11 0.05 -0.09 22 23 24 A A A Frequencies -- 566.2626 630.9090 653.0712 Red. masses -- 2.8771 2.6553 2.4689 Frc consts -- 0.5435 0.6227 0.6204 IR Inten -- 27.4397 35.0920 40.4545 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.10 -0.05 0.09 0.10 -0.02 -0.03 -0.04 2 6 -0.08 -0.09 0.06 -0.04 -0.05 0.05 -0.01 -0.01 0.01 3 1 -0.05 0.05 -0.12 -0.02 -0.18 -0.04 -0.02 -0.03 0.06 4 1 -0.23 -0.20 0.11 -0.12 -0.26 0.11 0.03 0.04 -0.01 5 1 -0.19 -0.12 0.01 0.11 0.03 -0.15 -0.01 -0.02 0.04 6 6 0.10 0.17 -0.08 -0.04 0.02 -0.06 -0.05 0.07 0.03 7 6 0.05 -0.01 -0.06 -0.07 -0.02 -0.04 0.08 0.06 0.14 8 6 0.02 -0.09 0.00 -0.07 0.04 0.06 0.11 -0.03 -0.04 9 6 -0.05 0.16 -0.07 0.05 0.04 0.03 0.06 0.01 -0.06 10 6 0.00 -0.05 0.07 0.05 0.01 0.02 -0.11 -0.05 -0.13 11 6 0.03 0.02 0.01 0.06 -0.05 -0.08 -0.14 0.03 0.05 12 1 -0.05 -0.24 0.09 0.05 -0.13 -0.05 -0.06 -0.03 0.15 13 1 0.02 -0.36 0.19 -0.04 -0.03 0.07 -0.10 -0.15 -0.10 14 6 -0.10 0.03 -0.02 0.06 -0.01 0.03 0.06 -0.02 0.01 15 6 0.00 -0.03 0.04 -0.01 0.00 0.00 -0.01 0.00 -0.01 16 6 0.01 0.01 -0.01 -0.03 0.00 0.00 -0.03 0.00 0.00 17 1 -0.07 0.05 -0.04 0.00 -0.01 0.02 0.01 -0.01 0.02 18 1 0.05 0.03 -0.05 -0.03 -0.01 0.01 -0.04 -0.01 0.02 19 1 0.09 0.02 -0.03 -0.05 0.00 0.01 -0.06 0.00 0.01 20 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.05 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.00 22 1 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 23 1 0.00 -0.03 -0.02 0.00 0.02 0.00 0.01 0.02 0.00 24 1 0.02 -0.02 0.04 -0.04 -0.02 0.01 -0.03 -0.01 0.00 25 1 -0.21 0.01 -0.07 0.05 -0.01 0.02 0.05 -0.01 -0.06 26 1 -0.14 -0.06 -0.01 0.07 0.00 0.02 0.08 -0.07 0.01 27 1 0.06 -0.38 0.19 -0.08 -0.02 0.08 0.00 -0.15 -0.06 28 1 -0.01 -0.25 0.07 -0.01 -0.10 -0.04 0.05 -0.03 0.19 29 6 0.02 -0.03 -0.03 0.09 0.11 0.00 0.06 0.00 0.01 30 8 -0.02 0.06 0.02 0.05 0.04 -0.13 0.05 0.00 0.04 31 1 -0.06 0.00 0.18 -0.62 -0.11 -0.44 -0.79 -0.26 -0.07 32 8 0.01 0.02 -0.06 0.02 -0.13 0.07 0.00 0.03 -0.02 33 1 0.04 -0.14 0.12 -0.13 0.06 0.13 -0.03 0.00 -0.04 25 26 27 A A A Frequencies -- 666.6212 723.0107 748.5360 Red. masses -- 3.2599 2.6400 4.0202 Frc consts -- 0.8535 0.8131 1.3272 IR Inten -- 27.9492 41.8003 15.1829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.11 -0.11 -0.02 -0.11 -0.01 0.00 -0.01 2 6 0.03 0.03 -0.05 -0.03 -0.02 -0.01 -0.02 -0.02 0.01 3 1 0.01 0.09 0.06 -0.07 -0.13 0.22 -0.02 0.05 -0.02 4 1 0.13 0.23 -0.11 0.17 0.17 -0.08 -0.06 -0.01 0.02 5 1 -0.05 -0.02 0.12 0.04 -0.01 0.10 -0.09 -0.04 0.03 6 6 -0.04 0.02 -0.05 0.02 -0.09 0.05 0.08 0.21 -0.09 7 6 -0.14 0.00 -0.04 0.07 0.03 -0.02 0.01 -0.15 -0.01 8 6 -0.16 0.06 0.09 0.05 -0.08 0.01 0.04 0.09 -0.11 9 6 0.05 0.05 0.02 -0.04 0.05 -0.03 -0.09 -0.21 0.09 10 6 0.11 0.02 0.05 0.08 -0.04 0.09 0.02 0.16 0.02 11 6 0.11 -0.05 -0.07 0.09 0.05 0.02 -0.01 -0.10 0.12 12 1 0.12 -0.11 -0.03 0.12 0.25 -0.06 -0.09 -0.27 0.14 13 1 0.02 -0.04 0.12 0.18 0.02 0.02 0.11 0.31 -0.08 14 6 0.06 -0.01 0.03 -0.14 0.06 -0.05 -0.06 -0.06 0.00 15 6 -0.01 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 -0.05 16 6 -0.03 0.00 0.00 0.01 0.00 0.01 0.07 -0.01 0.00 17 1 0.00 -0.01 0.01 -0.11 0.05 -0.05 0.11 -0.02 0.02 18 1 -0.04 -0.01 0.01 0.05 0.03 -0.05 0.08 -0.02 0.02 19 1 -0.05 -0.01 0.01 0.12 0.02 -0.03 0.03 0.00 0.01 20 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.06 0.01 21 1 0.01 -0.02 0.00 -0.01 -0.05 -0.03 -0.03 0.10 0.05 22 1 0.01 0.00 0.00 -0.01 0.03 -0.01 0.00 0.00 0.01 23 1 0.00 0.02 0.00 0.00 -0.05 -0.02 -0.02 0.05 0.04 24 1 -0.04 -0.02 0.02 0.06 0.02 0.02 0.04 0.05 -0.06 25 1 0.08 -0.02 0.08 -0.18 0.05 -0.05 0.05 -0.06 0.13 26 1 0.04 0.05 0.03 -0.17 0.02 -0.04 -0.06 0.08 -0.01 27 1 -0.20 -0.04 0.11 0.13 0.02 0.02 0.14 0.28 -0.13 28 1 -0.09 -0.11 -0.02 0.10 0.22 -0.12 -0.05 -0.30 0.08 29 6 0.04 -0.11 0.00 -0.13 0.02 0.01 -0.17 -0.04 -0.03 30 8 0.03 -0.03 0.15 0.07 0.01 -0.02 0.07 0.02 0.00 31 1 -0.61 -0.29 0.29 -0.51 -0.11 -0.30 -0.41 -0.11 -0.13 32 8 0.01 0.10 -0.10 0.02 0.02 0.07 0.05 0.02 0.03 33 1 0.02 -0.02 -0.13 -0.06 0.02 -0.13 0.00 -0.07 0.00 28 29 30 A A A Frequencies -- 807.3822 818.3813 838.9103 Red. masses -- 2.1789 4.0670 2.9592 Frc consts -- 0.8368 1.6049 1.2270 IR Inten -- 6.3083 13.9131 0.2228 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.08 -0.11 -0.01 -0.12 0.05 -0.10 -0.10 2 6 0.02 0.03 0.00 -0.08 -0.07 0.03 -0.02 -0.08 0.01 3 1 0.05 0.06 -0.15 -0.12 -0.24 0.29 -0.05 0.05 0.13 4 1 -0.11 -0.14 0.07 0.14 0.11 -0.04 0.08 0.20 -0.07 5 1 0.02 0.06 -0.14 0.06 -0.03 0.12 -0.18 -0.19 0.29 6 6 -0.01 0.08 -0.03 -0.05 0.12 -0.06 0.05 0.02 0.00 7 6 0.00 -0.05 0.06 0.05 0.01 0.11 -0.06 -0.02 -0.10 8 6 0.00 -0.02 0.05 0.04 0.05 0.04 -0.03 -0.01 -0.09 9 6 0.02 -0.02 0.01 -0.02 -0.11 0.04 -0.01 -0.04 0.01 10 6 -0.01 -0.05 -0.04 0.07 0.02 -0.02 -0.02 0.04 0.07 11 6 0.00 -0.07 -0.03 0.07 -0.05 -0.01 -0.05 0.04 0.10 12 1 0.05 0.16 -0.11 0.15 -0.11 0.10 -0.14 -0.01 0.06 13 1 -0.02 0.33 -0.19 0.12 0.13 -0.09 0.03 0.06 0.04 14 6 0.00 0.14 -0.06 -0.15 0.05 -0.08 0.15 0.09 0.00 15 6 0.01 0.01 0.10 -0.01 -0.01 0.03 0.04 0.05 0.08 16 6 -0.08 0.01 0.02 0.02 -0.01 0.02 -0.11 0.03 0.01 17 1 -0.24 0.05 -0.09 -0.14 0.05 -0.07 -0.13 -0.01 -0.05 18 1 -0.13 0.04 -0.09 0.06 0.03 -0.06 -0.26 0.02 -0.05 19 1 0.12 0.00 -0.04 0.18 0.02 -0.04 0.00 -0.03 -0.02 20 6 0.04 -0.13 -0.02 0.00 -0.02 0.00 0.05 -0.14 -0.03 21 1 0.02 -0.18 -0.10 0.00 -0.05 -0.04 0.01 -0.15 -0.08 22 1 -0.01 0.00 -0.02 -0.01 0.04 0.00 -0.02 -0.03 -0.02 23 1 0.03 -0.21 -0.10 0.00 -0.03 -0.02 0.04 -0.27 -0.11 24 1 0.08 0.03 0.08 0.12 0.07 -0.01 0.03 0.02 0.08 25 1 0.00 0.19 -0.22 -0.10 0.05 0.01 0.24 0.18 -0.17 26 1 0.05 -0.04 -0.05 -0.19 0.11 -0.08 0.22 -0.05 0.00 27 1 0.02 0.39 -0.16 0.04 0.17 -0.02 -0.03 -0.13 -0.03 28 1 0.07 0.27 -0.10 0.13 -0.10 0.12 -0.20 -0.21 0.04 29 6 -0.06 -0.06 -0.04 0.33 0.08 0.06 0.04 0.07 0.05 30 8 0.02 -0.01 0.04 -0.08 -0.04 0.01 -0.01 0.03 -0.06 31 1 -0.07 -0.06 0.13 0.26 0.05 0.12 0.06 0.10 -0.22 32 8 0.03 -0.01 -0.04 -0.08 -0.02 -0.05 -0.04 0.02 0.07 33 1 -0.01 -0.05 0.10 -0.19 0.22 -0.16 0.09 0.02 -0.13 31 32 33 A A A Frequencies -- 858.7096 859.4963 871.8626 Red. masses -- 3.1218 1.3325 1.7254 Frc consts -- 1.3563 0.5800 0.7728 IR Inten -- 4.7721 1.6432 17.0235 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.13 -0.02 0.02 -0.03 -0.03 0.04 -0.03 -0.04 2 6 0.05 -0.05 0.00 0.00 -0.03 0.01 -0.02 -0.06 0.02 3 1 0.08 0.33 -0.16 -0.01 0.04 0.02 -0.02 0.06 0.02 4 1 -0.07 0.13 -0.04 0.00 0.05 -0.01 -0.01 0.07 -0.01 5 1 -0.31 -0.23 0.26 -0.07 -0.07 0.09 -0.13 -0.12 0.15 6 6 -0.02 -0.01 0.00 0.01 0.03 -0.01 0.02 0.08 -0.04 7 6 0.01 0.08 0.12 -0.02 -0.08 0.03 -0.02 -0.03 0.01 8 6 -0.06 0.09 0.12 -0.02 -0.08 0.04 -0.02 -0.03 0.01 9 6 0.02 -0.05 0.03 0.01 0.03 -0.02 0.02 0.10 -0.05 10 6 -0.02 -0.04 -0.13 0.00 0.05 -0.02 -0.01 -0.10 0.03 11 6 0.04 -0.05 -0.13 0.00 0.05 -0.01 -0.01 -0.07 0.04 12 1 0.11 -0.13 -0.03 -0.05 -0.31 0.15 0.04 0.49 -0.22 13 1 -0.13 -0.04 -0.09 -0.04 -0.36 0.17 0.06 0.55 -0.26 14 6 -0.09 0.02 -0.06 0.02 -0.02 0.00 0.03 -0.04 0.05 15 6 -0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.03 -0.03 16 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.03 -0.01 -0.02 17 1 -0.09 0.03 -0.05 0.02 -0.01 0.01 0.12 -0.01 0.07 18 1 0.06 0.02 -0.04 0.00 -0.01 0.01 0.10 -0.02 0.07 19 1 0.12 0.01 -0.02 -0.03 0.00 0.01 -0.13 0.01 0.03 20 6 0.00 0.00 0.01 -0.01 0.01 0.00 -0.02 0.06 0.01 21 1 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 0.07 0.05 22 1 0.00 0.04 0.00 0.00 0.02 0.00 0.01 -0.01 0.01 23 1 0.00 0.02 0.00 0.00 0.04 0.01 -0.02 0.13 0.05 24 1 0.08 0.05 -0.02 -0.01 0.00 0.00 -0.12 -0.08 0.00 25 1 -0.06 0.00 0.04 0.01 -0.04 0.04 -0.08 -0.08 0.02 26 1 -0.14 0.11 -0.05 0.00 0.02 0.00 0.02 -0.10 0.05 27 1 -0.16 -0.04 0.12 0.04 0.50 -0.24 -0.02 0.15 -0.08 28 1 0.09 -0.16 0.19 0.04 0.53 -0.24 -0.02 0.19 -0.08 29 6 -0.08 0.05 0.03 0.01 0.02 0.01 0.03 0.02 0.02 30 8 0.01 0.06 -0.07 0.00 0.01 -0.01 -0.01 0.01 -0.02 31 1 0.00 0.11 -0.27 0.01 0.02 -0.05 0.03 0.03 -0.06 32 8 -0.01 0.03 0.09 -0.01 0.01 0.02 -0.02 0.01 0.02 33 1 0.25 -0.17 -0.02 0.03 -0.01 -0.03 0.05 0.02 -0.05 34 35 36 A A A Frequencies -- 900.9236 940.8217 958.9873 Red. masses -- 1.4845 1.2251 1.7078 Frc consts -- 0.7099 0.6389 0.9254 IR Inten -- 1.6077 2.3939 0.7246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 3 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 7 6 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.06 -0.06 8 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.07 0.01 9 6 -0.02 -0.03 0.02 0.01 0.01 0.00 0.02 -0.01 0.01 10 6 0.02 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.04 0.00 -0.03 -0.01 0.00 0.01 -0.01 0.02 0.01 12 1 0.08 -0.10 0.06 -0.02 0.03 -0.01 -0.03 -0.09 0.06 13 1 0.02 -0.08 -0.02 0.00 0.00 0.01 0.01 0.01 0.00 14 6 -0.06 0.08 0.14 0.02 0.01 -0.02 0.06 0.11 -0.03 15 6 -0.01 0.04 -0.03 -0.06 0.00 0.01 -0.09 -0.09 0.02 16 6 0.04 0.00 -0.02 0.05 0.03 0.07 0.07 -0.09 0.00 17 1 0.15 -0.01 0.07 -0.01 -0.10 -0.14 -0.18 0.13 0.04 18 1 0.05 -0.01 0.04 -0.29 0.01 -0.16 0.49 0.01 0.05 19 1 -0.10 -0.01 0.03 0.44 -0.16 -0.05 -0.01 0.13 0.01 20 6 0.02 -0.01 -0.06 -0.08 -0.01 -0.04 -0.05 0.04 0.04 21 1 -0.07 0.24 0.19 0.18 -0.08 0.09 0.06 -0.12 -0.06 22 1 0.02 -0.35 -0.01 0.24 -0.36 -0.07 0.01 0.13 0.01 23 1 -0.01 -0.11 0.11 -0.02 0.45 0.25 -0.02 0.22 0.02 24 1 -0.16 -0.26 0.04 0.23 -0.24 -0.04 -0.18 -0.07 0.04 25 1 -0.17 0.22 -0.44 0.06 0.02 -0.01 0.04 0.14 -0.16 26 1 0.09 -0.49 0.15 0.04 0.03 -0.02 0.20 0.01 -0.05 27 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.04 0.38 -0.21 28 1 -0.03 0.01 0.02 -0.01 0.00 -0.01 -0.09 -0.42 0.17 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 37 38 39 A A A Frequencies -- 964.2772 976.1919 978.7952 Red. masses -- 1.4719 1.4457 1.3659 Frc consts -- 0.8063 0.8117 0.7710 IR Inten -- 0.0628 0.0621 0.2079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 0.02 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.02 0.01 3 1 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.03 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 5 1 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.03 0.04 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 7 6 0.02 0.09 -0.03 0.00 0.00 0.01 0.00 -0.01 0.00 8 6 -0.01 -0.09 0.05 0.00 0.00 0.00 0.00 0.02 0.00 9 6 -0.01 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.01 10 6 0.00 0.02 -0.01 0.00 -0.03 0.01 0.01 0.09 -0.05 11 6 0.00 -0.04 0.01 0.01 0.03 -0.02 -0.01 -0.10 0.04 12 1 0.02 0.17 -0.09 0.00 -0.19 0.09 0.06 0.62 -0.30 13 1 -0.01 -0.11 0.05 0.02 0.15 -0.07 -0.07 -0.56 0.24 14 6 -0.03 -0.07 0.02 -0.02 0.01 0.01 0.00 0.03 -0.01 15 6 0.05 0.05 -0.01 -0.07 0.06 0.01 -0.04 0.01 0.01 16 6 -0.04 0.06 -0.01 0.10 0.06 -0.04 0.04 -0.01 -0.01 17 1 0.14 -0.09 -0.01 0.54 -0.16 0.12 0.09 -0.01 0.04 18 1 -0.29 -0.01 -0.01 -0.16 -0.07 0.13 0.07 -0.02 0.04 19 1 -0.03 -0.08 0.00 -0.17 -0.10 0.06 -0.03 0.00 0.01 20 6 0.03 -0.02 -0.02 -0.03 -0.11 0.03 -0.01 -0.03 0.01 21 1 -0.03 0.07 0.04 0.17 -0.45 -0.22 0.05 -0.14 -0.07 22 1 -0.01 -0.08 -0.01 0.07 0.15 -0.04 0.01 0.06 -0.01 23 1 0.01 -0.11 -0.01 0.03 0.16 -0.10 0.01 0.05 -0.03 24 1 0.09 0.03 -0.02 -0.26 0.21 0.05 -0.11 0.06 0.02 25 1 -0.05 -0.10 0.10 -0.03 0.01 -0.01 0.02 0.06 -0.06 26 1 -0.12 -0.03 0.04 -0.03 -0.01 0.01 0.03 0.01 -0.01 27 1 0.07 0.57 -0.25 0.01 0.01 0.00 -0.02 -0.10 0.05 28 1 -0.03 -0.52 0.24 0.01 -0.01 0.01 0.01 0.08 -0.04 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 32 8 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 -0.01 -0.02 0.00 0.04 0.06 -0.02 40 41 42 A A A Frequencies -- 1014.6754 1041.7371 1092.2020 Red. masses -- 2.0355 2.8568 1.9957 Frc consts -- 1.2347 1.8266 1.4027 IR Inten -- 3.0022 4.4508 33.6707 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.17 0.00 0.03 0.04 0.02 -0.08 -0.03 0.17 2 6 -0.12 -0.09 0.03 -0.01 -0.03 0.00 0.06 -0.02 -0.12 3 1 -0.19 -0.28 0.44 -0.02 0.01 0.07 0.02 0.24 0.08 4 1 0.20 0.15 -0.07 0.03 0.08 -0.03 0.17 0.43 -0.25 5 1 0.06 -0.05 0.22 -0.04 -0.06 0.10 -0.13 -0.15 0.29 6 6 0.07 -0.01 0.04 -0.04 0.00 0.01 -0.06 0.03 0.03 7 6 0.00 0.00 -0.03 0.00 0.08 0.17 -0.02 -0.03 -0.05 8 6 -0.03 0.02 0.05 0.05 -0.09 -0.18 0.05 -0.02 -0.03 9 6 0.00 0.00 0.01 -0.04 0.01 0.00 0.00 0.01 0.05 10 6 -0.04 -0.04 -0.07 0.00 0.08 0.18 -0.01 -0.01 -0.03 11 6 0.00 0.02 -0.03 0.05 -0.08 -0.18 0.02 -0.01 0.00 12 1 -0.02 -0.17 0.05 -0.18 -0.15 -0.34 0.21 0.05 0.12 13 1 -0.09 0.05 -0.09 -0.32 0.17 0.28 -0.07 -0.01 -0.01 14 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.03 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.04 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 17 1 -0.01 0.00 -0.01 -0.03 0.00 -0.01 -0.04 -0.01 -0.04 18 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.07 0.01 -0.04 19 1 0.01 0.00 0.00 0.02 0.00 0.00 0.07 -0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 21 1 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.08 -0.06 22 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.12 0.01 23 1 0.00 0.01 -0.01 0.00 0.02 0.00 0.01 0.04 -0.04 24 1 0.03 0.02 -0.01 0.02 0.01 -0.01 0.13 0.10 -0.08 25 1 -0.02 -0.02 0.01 0.02 -0.01 0.01 -0.23 -0.07 0.00 26 1 0.02 0.02 -0.01 0.10 0.03 -0.02 0.22 0.01 -0.02 27 1 0.01 0.05 0.07 -0.19 -0.13 -0.36 0.21 0.01 0.08 28 1 -0.01 -0.07 0.00 -0.30 0.14 0.28 -0.09 0.02 -0.04 29 6 -0.06 -0.03 -0.03 -0.01 0.00 -0.01 0.02 -0.05 0.03 30 8 0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.04 -0.07 31 1 0.01 -0.04 0.07 0.00 -0.01 0.02 -0.05 -0.05 0.20 32 8 0.03 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.01 33 1 0.40 0.48 -0.13 0.14 0.14 -0.03 -0.03 0.29 0.08 43 44 45 A A A Frequencies -- 1104.7752 1115.5921 1145.4150 Red. masses -- 1.5855 1.7855 2.1220 Frc consts -- 1.1401 1.3093 1.6403 IR Inten -- 15.6853 21.0483 3.2478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 -0.01 -0.02 -0.08 0.12 -0.01 0.00 0.02 2 6 0.08 -0.09 0.03 -0.03 0.04 -0.09 0.00 0.00 -0.01 3 1 0.12 0.37 -0.21 -0.09 -0.15 0.23 0.00 0.00 0.02 4 1 -0.22 0.08 0.03 0.26 0.19 -0.16 0.02 0.03 -0.02 5 1 -0.35 -0.28 0.24 0.18 0.11 0.02 0.00 0.00 0.02 6 6 -0.06 -0.05 -0.02 0.04 0.02 -0.02 0.01 -0.01 -0.02 7 6 0.01 0.01 0.00 0.03 0.00 0.02 0.03 0.01 0.02 8 6 0.01 0.01 0.02 -0.02 0.01 0.04 -0.03 0.02 0.01 9 6 0.02 -0.01 -0.04 0.01 -0.01 -0.05 -0.03 -0.05 0.00 10 6 0.03 0.02 0.04 -0.01 0.01 0.03 0.02 0.01 0.00 11 6 -0.03 0.03 0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.00 12 1 -0.08 -0.03 0.03 -0.19 -0.02 -0.13 -0.14 -0.03 -0.08 13 1 0.13 0.00 0.01 -0.01 0.04 0.03 0.16 -0.08 -0.02 14 6 0.00 -0.01 -0.04 0.02 -0.02 -0.07 0.02 0.10 -0.05 15 6 -0.03 0.02 0.04 -0.04 0.03 0.08 0.17 -0.15 0.04 16 6 0.02 -0.01 -0.01 0.02 -0.02 -0.02 -0.07 0.07 -0.09 17 1 0.04 0.01 0.04 0.07 0.02 0.06 0.23 -0.05 0.08 18 1 0.07 -0.01 0.04 0.12 -0.02 0.06 -0.23 -0.05 0.12 19 1 -0.05 0.01 0.01 -0.09 0.03 0.01 -0.42 -0.06 0.03 20 6 0.01 0.00 -0.03 0.02 -0.01 -0.06 -0.07 0.06 0.05 21 1 -0.02 0.09 0.06 -0.03 0.15 0.10 0.10 -0.09 0.01 22 1 0.00 -0.13 -0.01 0.00 -0.23 -0.01 0.07 0.14 0.01 23 1 0.00 -0.06 0.04 -0.01 -0.09 0.07 -0.02 0.30 0.07 24 1 -0.13 -0.07 0.08 -0.22 -0.13 0.13 0.18 -0.48 0.07 25 1 0.22 0.06 0.01 0.41 0.10 0.03 -0.20 0.00 -0.03 26 1 -0.24 0.00 0.01 -0.40 0.02 0.02 -0.10 -0.09 0.00 27 1 -0.02 0.00 0.00 -0.08 0.02 0.00 -0.14 -0.05 -0.04 28 1 0.15 -0.07 -0.03 0.15 0.01 -0.03 0.16 -0.03 -0.02 29 6 -0.01 -0.01 -0.02 0.01 -0.04 0.03 0.00 -0.01 0.01 30 8 0.00 -0.01 0.01 0.00 0.03 -0.06 0.00 0.01 -0.01 31 1 -0.01 -0.04 0.08 -0.02 -0.02 0.12 -0.01 -0.01 0.05 32 8 0.02 -0.02 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 33 1 -0.23 0.36 -0.03 0.09 0.02 0.08 -0.04 0.06 0.01 46 47 48 A A A Frequencies -- 1158.1698 1180.3381 1202.3130 Red. masses -- 1.4258 2.3039 1.7479 Frc consts -- 1.1268 1.8911 1.4887 IR Inten -- 14.2915 206.6172 11.9134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.02 0.10 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.01 -0.03 -0.07 0.00 0.00 0.00 3 1 -0.01 -0.01 0.02 -0.03 0.06 0.13 0.00 0.00 0.00 4 1 0.02 0.01 -0.01 0.13 0.21 -0.15 0.00 0.01 0.00 5 1 0.02 0.01 0.01 -0.02 -0.07 0.16 0.00 0.00 0.01 6 6 0.03 -0.02 -0.03 -0.08 0.02 0.00 0.00 0.00 0.00 7 6 0.06 0.01 0.03 0.02 -0.01 -0.02 -0.01 0.00 0.00 8 6 -0.07 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 10 6 0.06 0.00 0.01 0.04 0.00 0.02 0.00 0.00 0.01 11 6 -0.06 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 12 1 -0.35 -0.06 -0.18 -0.14 -0.01 -0.07 -0.02 0.00 -0.01 13 1 0.41 -0.08 -0.11 0.21 -0.04 -0.04 -0.01 0.02 0.01 14 6 -0.02 0.00 0.07 -0.01 0.00 0.00 -0.02 -0.03 0.05 15 6 -0.02 0.03 -0.07 0.00 0.00 0.00 0.13 0.14 0.01 16 6 0.01 -0.01 0.04 0.00 0.00 0.00 -0.05 -0.10 -0.05 17 1 -0.11 0.01 -0.06 0.01 -0.01 0.00 -0.25 0.17 0.08 18 1 0.01 0.03 -0.07 -0.01 0.00 0.00 0.35 0.00 0.03 19 1 0.17 0.01 -0.02 0.01 -0.01 0.00 -0.22 0.23 -0.01 20 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.10 -0.05 -0.03 21 1 -0.01 -0.07 -0.07 -0.01 0.01 0.00 0.22 -0.26 -0.01 22 1 -0.02 0.11 0.01 -0.01 0.01 0.00 0.25 -0.18 -0.10 23 1 0.01 -0.02 -0.07 0.00 -0.01 0.00 -0.03 0.35 0.10 24 1 0.06 0.17 -0.10 0.00 0.00 0.00 0.29 0.30 -0.04 25 1 -0.16 -0.02 -0.05 -0.02 0.00 0.00 0.04 0.01 0.01 26 1 0.21 -0.04 0.02 0.02 0.00 0.00 -0.21 -0.15 0.10 27 1 -0.44 -0.07 -0.26 -0.04 -0.01 -0.04 0.03 0.01 0.03 28 1 0.34 -0.06 -0.06 0.28 -0.07 -0.13 -0.01 0.00 0.00 29 6 0.00 -0.04 0.02 -0.01 0.17 -0.11 0.00 0.00 0.00 30 8 0.00 0.02 -0.04 -0.02 -0.06 0.16 0.00 0.00 0.01 31 1 -0.02 -0.03 0.12 0.06 0.15 -0.56 0.00 0.01 -0.02 32 8 0.00 0.00 0.01 0.02 -0.04 -0.06 0.00 0.00 0.00 33 1 -0.09 0.11 0.01 0.34 -0.34 0.12 0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1218.6696 1226.4341 1236.8453 Red. masses -- 1.7024 1.6236 2.3622 Frc consts -- 1.4896 1.4389 2.1291 IR Inten -- 15.7502 8.7780 3.2143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.01 0.07 0.00 -0.01 -0.01 -0.01 0.01 2 6 0.02 -0.01 -0.03 -0.02 0.01 0.02 0.00 0.00 -0.01 3 1 0.01 0.06 0.01 -0.01 -0.06 0.00 -0.01 0.00 0.03 4 1 -0.02 0.07 -0.04 0.02 -0.07 0.04 0.01 0.02 -0.02 5 1 -0.07 -0.06 0.07 0.06 0.05 -0.05 -0.01 -0.01 0.03 6 6 0.17 -0.01 0.01 -0.14 0.01 -0.01 0.07 -0.01 0.00 7 6 0.00 0.02 0.05 -0.06 0.00 0.00 -0.07 -0.02 -0.05 8 6 -0.02 0.02 0.05 0.07 -0.01 0.00 0.05 0.01 0.02 9 6 -0.08 0.01 -0.02 0.02 0.00 0.01 0.29 -0.03 0.04 10 6 -0.02 -0.02 -0.05 0.09 0.00 0.02 0.03 0.00 0.00 11 6 0.02 -0.02 -0.03 -0.08 -0.01 -0.03 -0.07 0.03 0.04 12 1 -0.33 -0.10 -0.29 -0.31 -0.06 -0.19 -0.34 -0.04 -0.14 13 1 0.27 -0.10 -0.16 0.54 -0.12 -0.14 -0.31 0.09 0.14 14 6 0.04 -0.01 0.01 -0.01 0.00 -0.01 -0.11 0.03 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 17 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 -0.03 18 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.05 0.01 -0.03 19 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.04 -0.03 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 21 1 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 -0.02 -0.03 22 1 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.07 0.01 23 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 -0.04 24 1 0.00 0.01 0.00 -0.01 0.01 0.01 -0.04 -0.04 -0.02 25 1 0.07 0.01 0.00 -0.04 -0.02 0.02 -0.28 -0.04 -0.02 26 1 0.10 0.01 0.00 -0.01 0.00 -0.01 -0.42 -0.12 0.05 27 1 0.22 0.08 0.23 0.46 0.07 0.27 -0.19 -0.05 -0.16 28 1 -0.50 0.16 0.24 -0.24 0.05 0.05 -0.46 0.08 0.08 29 6 0.00 0.03 -0.02 0.00 -0.03 0.02 0.00 0.01 -0.01 30 8 -0.01 -0.01 0.04 0.01 0.01 -0.03 0.00 0.00 0.02 31 1 0.01 0.04 -0.15 -0.01 -0.04 0.13 0.01 0.03 -0.08 32 8 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.00 0.00 -0.01 33 1 -0.34 0.01 0.05 0.29 0.01 -0.05 -0.15 0.00 0.03 52 53 54 A A A Frequencies -- 1259.2485 1297.4775 1325.3402 Red. masses -- 1.5557 1.7355 1.5149 Frc consts -- 1.4534 1.7214 1.5678 IR Inten -- 2.1224 3.9023 2.8989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.14 -0.04 0.04 -0.06 -0.08 0.00 2 6 0.01 0.00 0.00 -0.05 0.01 -0.02 0.02 0.04 0.05 3 1 0.01 0.01 -0.02 -0.06 -0.11 0.08 0.06 0.02 -0.15 4 1 -0.02 -0.01 0.01 0.14 0.00 -0.04 -0.08 -0.10 0.10 5 1 -0.02 -0.01 0.00 0.13 0.07 0.01 0.00 0.06 -0.15 6 6 0.02 0.01 0.03 -0.05 -0.05 -0.13 0.01 0.04 0.07 7 6 0.02 -0.01 -0.02 -0.03 0.02 0.04 0.02 -0.01 -0.02 8 6 -0.02 -0.01 -0.03 0.04 0.01 0.02 -0.03 -0.01 -0.02 9 6 0.03 0.02 0.08 0.00 -0.01 -0.02 0.00 0.01 0.02 10 6 0.02 -0.02 -0.03 -0.03 0.02 0.03 0.03 -0.01 -0.02 11 6 -0.02 0.00 -0.01 0.01 0.02 0.04 -0.01 -0.01 -0.02 12 1 -0.02 -0.01 -0.01 0.26 0.07 0.21 -0.12 -0.03 -0.10 13 1 0.05 -0.03 -0.04 0.21 -0.04 -0.04 -0.13 0.03 0.03 14 6 -0.01 -0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 0.00 15 6 -0.01 0.01 0.15 0.00 0.00 0.01 -0.01 0.00 0.00 16 6 0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.09 0.04 0.10 0.01 0.00 0.01 0.02 0.00 0.01 18 1 0.05 -0.04 0.11 0.00 0.00 0.01 0.01 0.00 0.01 19 1 -0.15 0.02 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 20 6 0.00 0.01 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.03 0.16 0.14 0.00 0.02 0.02 -0.01 0.00 -0.01 22 1 0.04 -0.33 -0.04 0.01 -0.03 -0.01 -0.01 0.02 0.00 23 1 -0.03 -0.04 0.17 0.00 0.00 0.02 0.00 0.00 -0.01 24 1 -0.07 0.25 0.14 -0.02 0.05 0.01 0.08 -0.03 -0.02 25 1 -0.44 -0.24 0.19 -0.09 -0.04 0.02 0.09 0.04 -0.03 26 1 0.39 0.29 -0.16 0.10 0.03 -0.02 -0.01 0.01 0.00 27 1 -0.17 -0.06 -0.13 -0.09 -0.02 -0.07 0.08 0.02 0.06 28 1 -0.07 0.01 0.01 -0.16 0.06 0.08 0.12 -0.03 -0.06 29 6 0.00 0.00 0.00 -0.04 -0.04 0.02 0.01 -0.09 0.06 30 8 0.00 0.00 0.00 -0.01 0.03 0.04 -0.02 0.05 0.03 31 1 0.00 -0.01 0.01 0.05 0.16 -0.43 0.03 0.20 -0.57 32 8 0.00 0.00 0.00 0.02 -0.01 -0.05 0.01 0.00 -0.05 33 1 0.00 -0.01 -0.01 -0.56 0.32 0.07 0.23 0.56 -0.21 55 56 57 A A A Frequencies -- 1331.3909 1360.5290 1376.3165 Red. masses -- 1.3099 1.9117 1.7020 Frc consts -- 1.3680 2.0849 1.8995 IR Inten -- 4.0269 1.8379 0.5625 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 0.09 0.04 -0.03 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 1 -0.01 -0.01 0.02 0.00 0.00 -0.02 -0.05 -0.04 0.09 4 1 0.01 0.01 -0.01 0.02 0.01 -0.01 0.08 0.02 -0.05 5 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.03 -0.02 0.11 6 6 0.00 0.00 0.00 -0.01 0.02 0.04 -0.03 0.05 0.11 7 6 0.00 -0.01 -0.01 0.11 -0.03 -0.04 0.05 0.00 0.00 8 6 0.00 0.00 0.00 -0.04 -0.01 -0.04 -0.09 -0.02 -0.06 9 6 0.04 0.03 0.01 -0.03 0.08 0.16 -0.01 0.01 0.02 10 6 0.01 -0.01 0.00 0.05 -0.02 -0.02 0.11 -0.02 -0.03 11 6 -0.02 0.00 0.00 -0.09 -0.02 -0.07 -0.05 -0.01 -0.03 12 1 0.00 0.01 0.02 0.35 0.08 0.24 -0.14 -0.03 -0.08 13 1 0.01 0.02 -0.01 0.30 -0.08 -0.11 -0.32 0.09 0.13 14 6 -0.11 -0.04 0.04 0.00 -0.03 -0.04 0.02 0.01 0.01 15 6 -0.05 -0.02 0.04 0.03 0.07 -0.03 -0.01 -0.02 0.00 16 6 0.00 0.01 -0.06 0.00 -0.02 0.01 0.00 0.00 0.00 17 1 0.18 -0.01 0.08 -0.06 0.01 -0.01 0.01 -0.01 -0.01 18 1 0.07 -0.04 0.11 0.03 0.02 -0.05 -0.01 0.00 0.01 19 1 -0.14 -0.02 -0.01 0.03 0.05 0.00 -0.01 -0.02 0.00 20 6 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 0.01 0.00 21 1 -0.04 0.03 0.00 0.01 -0.08 -0.05 0.00 0.01 -0.01 22 1 -0.05 0.06 0.02 0.03 0.07 0.01 -0.02 -0.02 0.00 23 1 0.01 -0.01 0.01 0.01 -0.01 -0.08 0.00 -0.01 0.01 24 1 0.62 -0.05 -0.13 -0.16 -0.43 0.07 0.06 0.09 -0.03 25 1 0.47 0.25 -0.20 0.20 0.02 0.03 -0.02 -0.01 0.01 26 1 0.29 0.19 -0.08 -0.25 0.02 0.01 -0.08 -0.07 0.03 27 1 -0.07 -0.01 -0.05 -0.24 -0.05 -0.18 0.32 0.07 0.23 28 1 -0.09 0.02 0.02 -0.38 0.10 0.13 0.22 -0.05 -0.05 29 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.02 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 31 1 0.00 -0.02 0.05 0.00 0.00 -0.01 0.01 0.03 -0.07 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 33 1 -0.06 -0.06 0.03 -0.06 -0.03 0.02 -0.65 -0.20 0.18 58 59 60 A A A Frequencies -- 1387.4752 1390.6714 1416.9803 Red. masses -- 1.4022 1.3943 2.1045 Frc consts -- 1.5904 1.5888 2.4895 IR Inten -- 1.6387 2.4026 50.4527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 -0.16 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.06 0.01 3 1 0.00 0.00 0.01 0.01 0.01 -0.02 0.03 -0.16 -0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.20 0.08 5 1 0.00 0.00 0.01 0.00 0.00 -0.03 -0.04 0.03 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 7 6 -0.03 0.01 0.01 0.03 0.00 0.00 0.03 0.00 0.01 8 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 -0.02 9 6 -0.01 -0.02 -0.02 -0.02 0.00 0.03 0.00 0.00 -0.01 10 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.05 -0.01 -0.01 11 6 0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.03 0.00 0.00 12 1 -0.08 -0.02 -0.06 0.14 0.03 0.09 0.00 0.02 0.02 13 1 -0.04 0.01 0.01 0.11 -0.04 -0.02 -0.14 0.04 0.06 14 6 0.05 -0.01 -0.02 0.10 0.06 0.00 0.00 0.00 0.01 15 6 -0.08 0.14 0.02 -0.11 -0.06 0.01 0.00 0.00 0.00 16 6 -0.01 -0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 17 1 0.07 0.04 0.12 0.07 -0.02 0.00 0.01 0.00 0.01 18 1 0.17 -0.01 0.03 0.03 -0.02 0.07 0.01 0.00 0.00 19 1 0.02 0.10 -0.04 -0.05 -0.07 0.00 0.01 0.00 0.00 20 6 0.03 0.01 0.05 0.02 0.02 -0.01 0.00 0.00 0.00 21 1 0.00 -0.15 -0.16 -0.05 0.04 -0.05 0.02 -0.02 -0.01 22 1 -0.02 -0.04 0.05 -0.09 -0.09 0.03 0.01 -0.01 0.00 23 1 0.01 -0.21 -0.13 0.00 -0.08 0.03 0.00 -0.02 0.00 24 1 0.35 -0.66 -0.02 0.51 0.39 -0.19 -0.02 -0.02 0.01 25 1 -0.37 -0.20 0.12 -0.15 -0.07 0.10 -0.02 0.00 -0.01 26 1 0.02 0.05 -0.02 -0.44 -0.36 0.16 0.04 0.02 -0.01 27 1 0.06 0.01 0.03 -0.08 -0.03 -0.04 0.10 0.03 0.09 28 1 0.11 -0.03 -0.03 -0.12 0.04 0.05 0.00 0.03 0.01 29 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.19 -0.12 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.01 31 1 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.03 -0.18 0.45 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 33 1 -0.02 -0.01 0.01 0.09 0.04 -0.03 -0.15 0.69 -0.16 61 62 63 A A A Frequencies -- 1429.6191 1436.5264 1449.0080 Red. masses -- 1.2777 1.2240 1.2352 Frc consts -- 1.5386 1.4882 1.5280 IR Inten -- 4.7140 7.3418 4.3606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.06 -0.09 0.08 0.00 0.00 0.00 3 1 0.00 0.01 -0.01 0.04 0.37 -0.38 0.00 0.00 0.00 4 1 0.01 0.02 0.00 0.29 0.49 -0.13 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 0.35 0.16 -0.44 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.05 0.02 0.02 0.00 0.00 0.00 14 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 15 6 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 16 6 -0.10 0.03 0.00 0.00 0.00 0.00 0.10 -0.01 0.01 17 1 0.33 -0.22 0.08 -0.01 0.01 0.00 -0.31 0.17 -0.15 18 1 0.37 0.11 0.09 -0.01 0.00 0.00 -0.37 -0.09 -0.09 19 1 0.39 -0.13 -0.13 -0.01 0.01 0.00 -0.37 0.05 0.14 20 6 -0.03 0.09 0.02 0.00 0.00 0.00 -0.02 0.10 0.03 21 1 0.21 -0.26 -0.18 0.00 0.00 0.00 0.18 -0.28 -0.24 22 1 0.17 -0.36 0.02 0.00 0.01 0.00 0.12 -0.39 0.05 23 1 -0.09 -0.34 -0.12 0.00 0.01 0.00 -0.08 -0.37 -0.14 24 1 -0.10 0.11 0.01 0.00 -0.01 0.00 0.00 0.03 -0.01 25 1 0.08 0.05 -0.02 -0.02 0.00 0.00 0.09 0.03 0.01 26 1 0.02 -0.01 0.00 0.03 0.01 0.00 0.07 -0.02 -0.01 27 1 0.00 0.00 0.00 0.02 0.01 0.03 0.00 0.00 0.00 28 1 -0.02 0.00 0.01 -0.02 0.01 0.02 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 1 0.00 0.00 -0.01 0.00 -0.02 0.05 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 33 1 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1470.6713 1511.5780 1518.9044 Red. masses -- 2.4132 1.0853 1.0461 Frc consts -- 3.0752 1.4611 1.4219 IR Inten -- 10.2789 0.7397 1.1397 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 0.10 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.05 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 6 6 -0.02 0.06 0.13 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.13 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.13 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.06 0.13 0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.12 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.14 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.25 -0.12 -0.29 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.27 -0.12 -0.20 -0.02 0.00 0.01 -0.01 0.00 0.01 14 6 0.01 -0.01 -0.04 -0.05 0.04 -0.04 -0.01 0.01 -0.01 15 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.04 17 1 0.01 -0.03 -0.03 0.14 -0.01 0.15 -0.17 0.29 0.16 18 1 0.03 0.01 0.00 -0.08 0.04 -0.20 -0.09 -0.19 0.47 19 1 -0.01 -0.03 0.00 0.05 0.30 -0.04 0.20 -0.27 -0.06 20 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.04 21 1 -0.02 0.01 -0.01 -0.12 -0.05 -0.19 -0.30 0.14 -0.07 22 1 0.01 -0.02 0.00 -0.24 -0.11 0.08 0.25 -0.15 -0.03 23 1 0.00 0.02 -0.02 0.03 0.13 0.11 0.08 0.19 -0.42 24 1 0.01 0.04 -0.01 -0.03 -0.02 0.01 -0.04 0.01 0.01 25 1 0.18 0.03 0.06 0.23 -0.04 0.52 0.06 -0.02 0.15 26 1 -0.22 -0.10 0.03 0.29 -0.49 -0.04 0.08 -0.14 -0.01 27 1 -0.20 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.32 -0.13 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.39 0.11 0.01 0.01 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1521.2723 1526.1868 1526.5933 Red. masses -- 1.0510 1.0634 1.0543 Frc consts -- 1.4330 1.4594 1.4476 IR Inten -- 3.8141 1.1408 9.3980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.00 0.01 0.00 -0.01 0.03 0.01 2 6 -0.04 0.00 -0.03 0.00 0.01 0.01 -0.02 0.03 0.03 3 1 -0.01 0.44 -0.15 0.02 -0.11 -0.13 0.10 -0.38 -0.53 4 1 0.24 -0.47 0.07 0.14 0.00 -0.01 0.58 -0.06 -0.04 5 1 0.44 0.10 0.53 -0.10 -0.03 0.03 -0.34 -0.13 0.15 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 13 1 -0.03 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 -0.02 0.02 -0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.00 16 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.01 0.00 17 1 0.00 0.01 0.01 0.07 0.19 0.33 -0.02 -0.04 -0.07 18 1 -0.01 0.00 0.01 -0.21 -0.08 0.01 0.05 0.02 0.00 19 1 0.01 0.00 0.00 0.20 0.28 -0.09 -0.04 -0.06 0.02 20 6 0.00 0.00 0.00 0.03 0.02 0.01 -0.01 0.00 0.00 21 1 -0.01 0.00 -0.01 -0.20 -0.09 -0.32 0.06 0.02 0.09 22 1 0.00 -0.01 0.00 -0.31 -0.24 0.12 0.08 0.07 -0.03 23 1 0.00 0.01 -0.01 0.04 0.19 0.11 -0.01 -0.05 -0.03 24 1 0.00 0.00 0.00 -0.05 0.06 0.00 0.01 -0.02 0.00 25 1 0.00 0.00 0.00 -0.09 0.05 -0.33 0.02 -0.01 0.08 26 1 0.00 0.00 0.00 -0.17 0.29 0.02 0.05 -0.07 -0.01 27 1 -0.03 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 28 1 -0.04 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 33 1 0.06 0.01 -0.03 -0.01 -0.02 0.01 0.02 -0.08 0.03 70 71 72 A A A Frequencies -- 1534.2604 1539.4790 1561.1310 Red. masses -- 1.0506 1.0501 2.3853 Frc consts -- 1.4570 1.4664 3.4250 IR Inten -- 3.7082 8.7976 22.2181 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 -0.03 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.07 -0.04 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 0.01 5 1 0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.02 0.06 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.15 -0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.05 0.08 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.01 0.02 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 0.05 0.08 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.04 -0.10 12 1 0.01 0.00 0.00 0.01 0.00 0.00 0.41 0.07 0.23 13 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.43 -0.08 -0.09 14 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 15 6 -0.02 -0.02 -0.01 0.01 0.02 -0.03 0.00 0.00 0.00 16 6 0.00 -0.03 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 17 1 0.11 0.24 0.41 -0.19 0.21 0.04 0.02 -0.01 0.00 18 1 -0.29 -0.10 -0.01 -0.01 -0.15 0.42 0.00 0.01 -0.02 19 1 0.23 0.37 -0.11 0.14 -0.32 -0.03 -0.01 0.02 0.00 20 6 -0.03 0.00 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 21 1 0.29 0.05 0.34 0.29 -0.19 -0.01 -0.03 0.01 -0.01 22 1 0.29 0.26 -0.12 -0.37 0.15 0.05 0.00 -0.01 0.00 23 1 -0.07 -0.28 -0.04 -0.07 -0.15 0.51 0.01 0.02 -0.02 24 1 0.02 0.03 -0.03 -0.04 -0.07 -0.01 0.01 0.00 0.00 25 1 0.03 0.01 0.02 0.05 -0.01 0.08 -0.04 0.00 -0.03 26 1 -0.03 -0.05 0.01 0.04 -0.09 0.00 -0.04 0.03 0.00 27 1 0.00 0.00 0.00 0.01 0.00 0.00 0.40 0.06 0.22 28 1 0.00 0.00 0.00 0.01 0.00 0.00 0.44 -0.09 -0.10 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 73 74 75 A A A Frequencies -- 1628.4766 1671.1195 1835.4286 Red. masses -- 5.9670 5.7305 9.4355 Frc consts -- 9.3234 9.4289 18.7279 IR Inten -- 0.0081 0.5901 230.4367 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 -0.02 0.00 0.00 0.01 -0.04 -0.04 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 3 1 0.00 0.02 0.02 0.00 0.02 -0.02 -0.02 0.03 0.01 4 1 -0.03 -0.02 0.01 0.02 0.00 0.00 -0.02 0.07 0.00 5 1 0.02 0.01 0.00 0.02 0.01 0.00 0.05 0.04 -0.09 6 6 -0.04 0.14 0.31 0.19 -0.01 0.02 0.02 0.00 0.00 7 6 0.11 -0.09 -0.17 -0.29 0.04 0.03 -0.01 0.00 0.00 8 6 0.08 0.08 0.20 0.27 0.02 0.11 0.01 0.00 0.00 9 6 0.04 -0.15 -0.31 -0.21 0.01 -0.02 0.00 0.00 0.00 10 6 -0.12 0.09 0.17 0.29 -0.05 -0.03 0.01 0.00 0.00 11 6 -0.08 -0.08 -0.20 -0.27 -0.02 -0.11 -0.01 0.00 0.00 12 1 0.31 0.00 0.05 0.26 0.10 0.27 -0.03 0.02 -0.03 13 1 0.30 -0.02 0.04 -0.31 0.11 0.18 -0.01 0.00 0.00 14 6 -0.01 0.02 0.03 0.03 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 25 1 -0.16 -0.04 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 26 1 0.24 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 27 1 -0.30 0.00 -0.06 -0.25 -0.10 -0.27 0.00 0.00 -0.01 28 1 -0.29 0.01 -0.04 0.30 -0.11 -0.18 0.01 -0.01 -0.01 29 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.22 0.31 0.59 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.06 31 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.04 -0.15 0.45 32 8 0.00 0.00 0.00 0.00 0.00 0.01 0.13 -0.17 -0.38 33 1 -0.29 0.04 0.01 -0.01 0.01 0.00 0.12 -0.22 0.00 76 77 78 A A A Frequencies -- 3017.1019 3028.5743 3035.5639 Red. masses -- 1.0821 1.0587 1.0367 Frc consts -- 5.8036 5.7213 5.6285 IR Inten -- 6.6772 28.0297 35.0317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.02 0.03 -0.05 0.03 0.00 0.00 -0.01 15 6 -0.02 -0.01 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.01 -0.01 17 1 0.02 0.04 -0.02 0.05 0.07 -0.06 0.21 0.28 -0.23 18 1 0.01 -0.05 -0.01 0.03 -0.12 -0.04 0.10 -0.40 -0.15 19 1 -0.03 -0.01 -0.08 0.05 0.01 0.16 0.15 0.04 0.51 20 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.02 21 1 0.02 0.01 -0.01 0.03 0.04 -0.03 -0.15 -0.20 0.17 22 1 -0.03 -0.02 -0.12 0.03 0.01 0.12 -0.11 -0.05 -0.41 23 1 -0.01 0.00 0.00 -0.05 0.01 -0.01 0.24 -0.04 0.03 24 1 0.24 0.09 0.91 -0.04 -0.02 -0.16 -0.01 0.00 -0.01 25 1 -0.01 0.04 0.01 -0.24 0.64 0.22 0.02 -0.07 -0.02 26 1 -0.05 -0.03 -0.25 -0.12 -0.07 -0.59 0.02 0.01 0.08 27 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 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 79 80 81 A A A Frequencies -- 3041.9305 3062.4258 3067.7054 Red. masses -- 1.0395 1.0362 1.1034 Frc consts -- 5.6674 5.7254 6.1182 IR Inten -- 37.5665 27.9386 20.1203 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 -0.03 -0.03 0.02 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.67 0.00 0.14 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.07 -0.12 -0.43 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.21 0.51 0.08 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 14 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.07 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 17 1 0.14 0.19 -0.15 0.00 0.00 0.00 0.01 0.02 -0.01 18 1 0.07 -0.29 -0.11 0.00 0.00 0.00 0.02 -0.08 -0.03 19 1 0.10 0.03 0.33 0.00 0.00 0.00 -0.02 0.00 -0.07 20 6 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.21 0.28 -0.24 0.00 0.00 0.00 0.04 0.05 -0.04 22 1 0.14 0.07 0.56 0.00 0.00 0.00 -0.01 0.00 -0.03 23 1 -0.34 0.06 -0.04 0.00 0.00 0.00 -0.04 0.01 0.00 24 1 0.02 0.01 0.09 0.00 0.00 0.00 0.04 0.01 0.15 25 1 0.07 -0.19 -0.06 0.00 0.01 0.00 -0.22 0.58 0.17 26 1 0.02 0.01 0.11 0.00 0.00 0.00 0.15 0.07 0.71 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 28 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 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 -0.01 -0.01 -0.04 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3083.0849 3097.9333 3104.0685 Red. masses -- 1.0845 1.1008 1.1008 Frc consts -- 6.0736 6.2245 6.2494 IR Inten -- 9.3289 8.2656 56.1749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 -0.04 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 16 6 0.00 0.00 0.00 0.01 -0.01 -0.06 0.00 -0.04 -0.05 17 1 0.00 0.00 0.00 -0.17 -0.23 0.17 -0.01 -0.01 -0.01 18 1 0.00 0.00 0.00 -0.08 0.31 0.10 -0.13 0.51 0.18 19 1 0.00 0.00 0.00 0.16 0.04 0.51 0.14 0.02 0.45 20 6 0.00 0.00 0.00 0.00 -0.03 0.06 0.00 0.02 -0.05 21 1 0.00 0.00 0.00 0.27 0.35 -0.28 -0.24 -0.32 0.25 22 1 0.00 0.00 0.00 -0.11 -0.06 -0.42 0.10 0.06 0.40 23 1 0.00 0.00 0.00 -0.15 0.02 0.00 0.12 -0.02 0.00 24 1 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 0.16 25 1 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 0.07 0.02 26 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.09 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 28 1 -0.01 -0.01 -0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.17 0.24 0.94 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3109.2427 3124.0064 3130.3318 Red. masses -- 1.1018 1.1009 1.1024 Frc consts -- 6.2758 6.3304 6.3644 IR Inten -- 49.7852 35.9418 29.5851 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 -0.08 0.05 -0.02 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.68 0.01 0.14 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.07 0.22 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 -0.62 -0.10 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.41 0.53 -0.42 0.02 0.02 -0.02 0.00 0.00 0.00 18 1 -0.12 0.45 0.18 -0.01 0.02 0.01 0.00 0.00 0.00 19 1 -0.06 -0.03 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.01 0.02 -0.09 -0.01 0.00 0.00 0.00 0.00 21 1 0.10 0.13 -0.10 0.20 0.29 -0.24 0.00 0.00 0.00 22 1 -0.04 -0.03 -0.17 0.03 0.02 0.19 0.00 0.00 0.00 23 1 -0.10 0.02 -0.01 0.86 -0.16 0.09 -0.01 0.00 0.00 24 1 -0.02 0.00 -0.06 0.01 0.00 0.03 0.00 0.00 0.00 25 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 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 0.01 0.01 0.04 88 89 90 A A A Frequencies -- 3151.9207 3170.4217 3178.6757 Red. masses -- 1.1024 1.0866 1.0883 Frc consts -- 6.4526 6.4351 6.4787 IR Inten -- 13.6146 13.9017 16.2332 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 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.17 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.11 0.22 0.81 0.00 0.00 -0.02 0.00 0.00 -0.02 5 1 -0.18 0.43 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.02 0.05 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.04 -0.03 -0.05 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 12 1 0.02 -0.01 -0.02 -0.01 0.01 0.02 0.19 -0.13 -0.24 13 1 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.36 0.32 0.80 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 25 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 27 1 -0.01 0.00 0.01 -0.45 0.30 0.55 -0.05 0.03 0.05 28 1 -0.01 -0.01 -0.02 -0.24 -0.22 -0.54 0.02 0.02 0.04 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.02 0.03 0.12 -0.01 -0.01 -0.02 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3188.3258 3203.8351 3678.9230 Red. masses -- 1.0941 1.0929 1.0638 Frc consts -- 6.5527 6.6095 8.4833 IR Inten -- 21.1614 5.0420 45.6228 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 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.05 -0.03 -0.06 0.00 0.00 0.00 12 1 0.05 -0.03 -0.06 -0.55 0.36 0.67 0.00 0.00 0.00 13 1 0.02 0.02 0.05 0.13 0.12 0.29 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 27 1 0.37 -0.24 -0.44 0.03 -0.02 -0.04 0.00 0.00 0.00 28 1 -0.30 -0.27 -0.65 -0.02 -0.01 -0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.31 -0.92 -0.22 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 -0.02 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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 8 and mass 15.99491 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 8 and mass 15.99491 Atom 33 has atomic number 1 and mass 1.00783 Molecular mass: 206.13068 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.723627095.470137449.53456 X 0.99986 0.01662 -0.00075 Y -0.01661 0.99979 0.01211 Z 0.00095 -0.01210 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.01221 0.01163 Rotational constants (GHZ): 1.35723 0.25435 0.24226 Zero-point vibrational energy 750830.8 (Joules/Mol) 179.45288 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.24 54.50 70.08 81.03 98.22 (Kelvin) 161.15 225.28 283.03 322.54 329.59 352.18 364.29 428.33 453.95 496.48 549.27 585.07 605.39 608.69 640.72 801.15 814.72 907.74 939.62 959.12 1040.25 1076.98 1161.64 1177.47 1207.00 1235.49 1236.62 1254.41 1296.23 1353.63 1379.77 1387.38 1404.52 1408.27 1459.89 1498.83 1571.43 1589.52 1605.09 1647.99 1666.35 1698.24 1729.86 1753.39 1764.56 1779.54 1811.78 1866.78 1906.87 1915.57 1957.50 1980.21 1996.26 2000.86 2038.72 2056.90 2066.84 2084.80 2115.97 2174.82 2185.36 2188.77 2195.84 2196.42 2207.46 2214.96 2246.12 2343.01 2404.37 2640.77 4340.93 4357.44 4367.49 4376.65 4406.14 4413.74 4435.87 4457.23 4466.06 4473.50 4494.74 4503.84 4534.91 4561.52 4573.40 4587.28 4609.60 5293.14 Zero-point correction= 0.285976 (Hartree/Particle) Thermal correction to Energy= 0.301645 Thermal correction to Enthalpy= 0.302589 Thermal correction to Gibbs Free Energy= 0.241463 Sum of electronic and zero-point Energies= -656.418434 Sum of electronic and thermal Energies= -656.402766 Sum of electronic and thermal Enthalpies= -656.401822 Sum of electronic and thermal Free Energies= -656.462948 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 189.285 58.526 128.651 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.874 Rotational 0.889 2.981 32.619 Vibrational 187.507 52.564 54.157 Vibration 1 0.593 1.984 5.920 Vibration 2 0.594 1.982 5.367 Vibration 3 0.595 1.978 4.869 Vibration 4 0.596 1.975 4.582 Vibration 5 0.598 1.969 4.203 Vibration 6 0.607 1.940 3.234 Vibration 7 0.620 1.895 2.591 Vibration 8 0.636 1.844 2.164 Vibration 9 0.649 1.804 1.925 Vibration 10 0.652 1.797 1.886 Vibration 11 0.660 1.771 1.768 Vibration 12 0.664 1.757 1.708 Vibration 13 0.691 1.678 1.430 Vibration 14 0.703 1.644 1.333 Vibration 15 0.723 1.585 1.189 Vibration 16 0.751 1.509 1.032 Vibration 17 0.771 1.456 0.939 Vibration 18 0.783 1.425 0.889 Vibration 19 0.785 1.420 0.882 Vibration 20 0.805 1.371 0.810 Vibration 21 0.912 1.125 0.530 Vibration 22 0.922 1.104 0.511 Q Log10(Q) Ln(Q) Total Bot 0.861077-111 -111.064958 -255.736517 Total V=0 0.298371D+21 20.474756 47.144869 Vib (Bot) 0.246655-125 -125.607910 -289.222900 Vib (Bot) 1 0.722385D+01 0.858769 1.977388 Vib (Bot) 2 0.546321D+01 0.737448 1.698036 Vib (Bot) 3 0.424436D+01 0.627812 1.445590 Vib (Bot) 4 0.366801D+01 0.564430 1.299649 Vib (Bot) 5 0.302200D+01 0.480294 1.105919 Vib (Bot) 6 0.182779D+01 0.261927 0.603109 Vib (Bot) 7 0.129250D+01 0.111431 0.256579 Vib (Bot) 8 0.101489D+01 0.006418 0.014777 Vib (Bot) 9 0.880795D+00 -0.055125 -0.126930 Vib (Bot) 10 0.860145D+00 -0.065428 -0.150654 Vib (Bot) 11 0.799311D+00 -0.097284 -0.224006 Vib (Bot) 12 0.769674D+00 -0.113693 -0.261789 Vib (Bot) 13 0.639632D+00 -0.194070 -0.446863 Vib (Bot) 14 0.597388D+00 -0.223743 -0.515188 Vib (Bot) 15 0.536372D+00 -0.270534 -0.622928 Vib (Bot) 16 0.473020D+00 -0.325121 -0.748618 Vib (Bot) 17 0.436165D+00 -0.360349 -0.829734 Vib (Bot) 18 0.417063D+00 -0.379798 -0.874518 Vib (Bot) 19 0.414069D+00 -0.382927 -0.881722 Vib (Bot) 20 0.386541D+00 -0.412805 -0.950518 Vib (Bot) 21 0.279982D+00 -0.552870 -1.273031 Vib (Bot) 22 0.272794D+00 -0.564165 -1.299038 Vib (V=0) 0.854683D+06 5.931805 13.658485 Vib (V=0) 1 0.774113D+01 0.888804 2.046548 Vib (V=0) 2 0.598604D+01 0.777140 1.789430 Vib (V=0) 3 0.477371D+01 0.678856 1.563123 Vib (V=0) 4 0.420193D+01 0.623449 1.435544 Vib (V=0) 5 0.356308D+01 0.551826 1.270626 Vib (V=0) 6 0.239495D+01 0.379296 0.873361 Vib (V=0) 7 0.188584D+01 0.275505 0.634375 Vib (V=0) 8 0.163137D+01 0.212552 0.489419 Vib (V=0) 9 0.151282D+01 0.179787 0.413974 Vib (V=0) 10 0.149491D+01 0.174616 0.402067 Vib (V=0) 11 0.144281D+01 0.159210 0.366595 Vib (V=0) 12 0.141782D+01 0.151622 0.349122 Vib (V=0) 13 0.131187D+01 0.117890 0.271452 Vib (V=0) 14 0.127902D+01 0.106877 0.246094 Vib (V=0) 15 0.123328D+01 0.091060 0.209674 Vib (V=0) 16 0.118829D+01 0.074924 0.172518 Vib (V=0) 17 0.116351D+01 0.065769 0.151438 Vib (V=0) 18 0.115111D+01 0.061116 0.140725 Vib (V=0) 19 0.114919D+01 0.060393 0.139061 Vib (V=0) 20 0.113199D+01 0.053843 0.123979 Vib (V=0) 21 0.107305D+01 0.030621 0.070508 Vib (V=0) 22 0.106958D+01 0.029212 0.067262 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.116324D+09 8.065669 18.571890 Rotational 0.300111D+07 6.477282 14.914494 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001580 0.000004376 0.000003090 2 6 0.000000855 -0.000005586 -0.000000002 3 1 0.000000396 -0.000000109 -0.000000294 4 1 0.000000882 0.000001875 0.000001096 5 1 0.000000050 0.000002132 -0.000001662 6 6 -0.000003410 -0.000018776 0.000006581 7 6 0.000005599 0.000006502 -0.000004536 8 6 -0.000005354 0.000004756 -0.000005255 9 6 0.000004057 -0.000007721 0.000012444 10 6 0.000006322 0.000002800 -0.000005960 11 6 -0.000004722 0.000003951 -0.000002160 12 1 0.000002150 -0.000000914 -0.000000056 13 1 0.000000746 -0.000000692 -0.000000289 14 6 -0.000004610 -0.000001880 -0.000005516 15 6 0.000002806 0.000005813 0.000002336 16 6 -0.000008850 0.000001194 -0.000003717 17 1 -0.000000534 0.000001648 -0.000000171 18 1 0.000000524 0.000002480 -0.000001404 19 1 0.000001367 0.000001560 -0.000001305 20 6 0.000000160 -0.000000970 -0.000001147 21 1 -0.000000740 -0.000000546 0.000001526 22 1 0.000001390 -0.000000699 0.000000197 23 1 -0.000000851 -0.000000274 0.000000014 24 1 -0.000000220 0.000002048 0.000000197 25 1 0.000000265 0.000002289 -0.000001980 26 1 0.000001588 0.000000898 -0.000003162 27 1 0.000000714 0.000003972 0.000000638 28 1 -0.000002463 0.000001753 0.000002086 29 6 0.000002940 0.000016930 -0.000001609 30 8 -0.000000880 -0.000016189 0.000002565 31 1 -0.000000823 -0.000002404 0.000004639 32 8 -0.000003966 -0.000008336 0.000004765 33 1 0.000003031 -0.000001882 -0.000001945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018776 RMS 0.000004516 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010911 RMS 0.000002639 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 --- 0.00157 0.00187 0.00211 0.00241 0.00274 Eigenvalues --- 0.00301 0.00406 0.01664 0.01674 0.01755 Eigenvalues --- 0.02102 0.02138 0.02326 0.02396 0.02561 Eigenvalues --- 0.02697 0.02728 0.03576 0.04142 0.04337 Eigenvalues --- 0.04353 0.04559 0.04600 0.04671 0.04745 Eigenvalues --- 0.04769 0.04811 0.04841 0.04924 0.04940 Eigenvalues --- 0.05030 0.05789 0.08211 0.11426 0.11719 Eigenvalues --- 0.11897 0.12262 0.12393 0.12631 0.12818 Eigenvalues --- 0.12862 0.13144 0.13297 0.13457 0.14000 Eigenvalues --- 0.14581 0.15313 0.15621 0.16810 0.17157 Eigenvalues --- 0.17837 0.18054 0.18425 0.18987 0.19455 Eigenvalues --- 0.19456 0.20374 0.20513 0.21002 0.24095 Eigenvalues --- 0.26822 0.28408 0.28444 0.29570 0.29882 Eigenvalues --- 0.30302 0.31358 0.32715 0.32819 0.33272 Eigenvalues --- 0.33447 0.33540 0.33676 0.33718 0.33902 Eigenvalues --- 0.33977 0.34128 0.34467 0.34642 0.34712 Eigenvalues --- 0.35132 0.35533 0.35860 0.35896 0.36343 Eigenvalues --- 0.40605 0.41844 0.42179 0.46732 0.47091 Eigenvalues --- 0.49416 0.50996 0.88153 Angle between quadratic step and forces= 51.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90733 0.00000 0.00000 -0.00001 -0.00001 2.90732 R2 2.88763 0.00000 0.00000 0.00001 0.00001 2.88764 R3 2.87739 -0.00001 0.00000 -0.00001 -0.00001 2.87738 R4 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R5 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 R6 2.06560 0.00000 0.00000 0.00001 0.00001 2.06561 R7 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 R8 2.64503 -0.00001 0.00000 -0.00003 -0.00003 2.64499 R9 2.64664 0.00000 0.00000 0.00002 0.00002 2.64666 R10 2.63415 0.00000 0.00000 0.00002 0.00002 2.63417 R11 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R12 2.64875 0.00000 0.00000 -0.00003 -0.00003 2.64872 R13 2.05639 0.00000 0.00000 -0.00001 -0.00001 2.05638 R14 2.64780 0.00000 0.00000 0.00002 0.00002 2.64783 R15 2.86125 0.00001 0.00000 0.00003 0.00003 2.86128 R16 2.63541 0.00000 0.00000 -0.00002 -0.00002 2.63539 R17 2.05563 0.00000 0.00000 0.00000 0.00000 2.05563 R18 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R19 2.92917 0.00000 0.00000 -0.00002 -0.00002 2.92915 R20 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.90102 0.00001 0.00000 0.00003 0.00003 2.90104 R23 2.89979 0.00000 0.00000 0.00000 0.00000 2.89979 R24 2.07928 0.00000 0.00000 0.00000 0.00000 2.07928 R25 2.07182 0.00000 0.00000 0.00000 0.00000 2.07182 R26 2.07249 0.00000 0.00000 0.00000 0.00000 2.07248 R27 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 R28 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R29 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 R30 2.06897 0.00000 0.00000 0.00000 0.00000 2.06896 R31 2.56106 0.00001 0.00000 0.00004 0.00004 2.56110 R32 2.29147 -0.00001 0.00000 -0.00002 -0.00002 2.29146 R33 1.84486 0.00000 0.00000 0.00000 0.00000 1.84485 A1 1.95969 0.00000 0.00000 0.00002 0.00002 1.95971 A2 1.92525 0.00000 0.00000 0.00002 0.00002 1.92527 A3 1.91210 0.00000 0.00000 0.00002 0.00002 1.91211 A4 1.91075 0.00000 0.00000 -0.00004 -0.00004 1.91071 A5 1.88209 0.00000 0.00000 0.00002 0.00002 1.88211 A6 1.87140 0.00000 0.00000 -0.00005 -0.00005 1.87135 A7 1.93642 0.00000 0.00000 0.00000 0.00000 1.93642 A8 1.93137 0.00000 0.00000 0.00003 0.00003 1.93140 A9 1.91945 0.00000 0.00000 0.00001 0.00001 1.91946 A10 1.88387 0.00000 0.00000 -0.00002 -0.00002 1.88386 A11 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A12 1.89699 0.00000 0.00000 -0.00003 -0.00003 1.89696 A13 2.10215 0.00001 0.00000 0.00005 0.00005 2.10219 A14 2.11585 -0.00001 0.00000 -0.00005 -0.00005 2.11580 A15 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 A16 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A17 2.08657 0.00000 0.00000 0.00001 0.00001 2.08658 A18 2.08716 0.00000 0.00000 -0.00001 -0.00001 2.08715 A19 2.11474 0.00000 0.00000 0.00001 0.00001 2.11474 A20 2.08286 0.00000 0.00000 -0.00002 -0.00002 2.08284 A21 2.08558 0.00000 0.00000 0.00001 0.00001 2.08560 A22 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 A23 2.10700 0.00001 0.00000 0.00005 0.00005 2.10705 A24 2.12220 -0.00001 0.00000 -0.00004 -0.00004 2.12215 A25 2.11855 0.00000 0.00000 0.00000 0.00000 2.11855 A26 2.08236 0.00000 0.00000 -0.00001 -0.00001 2.08235 A27 2.08228 0.00000 0.00000 0.00001 0.00001 2.08229 A28 2.10493 0.00000 0.00000 0.00000 0.00000 2.10494 A29 2.08834 0.00000 0.00000 -0.00001 -0.00001 2.08833 A30 2.08988 0.00000 0.00000 0.00001 0.00001 2.08989 A31 2.00080 0.00001 0.00000 0.00004 0.00004 2.00084 A32 1.90471 0.00000 0.00000 -0.00001 -0.00001 1.90470 A33 1.91226 0.00000 0.00000 -0.00003 -0.00003 1.91223 A34 1.88844 0.00000 0.00000 0.00000 0.00000 1.88844 A35 1.89614 0.00000 0.00000 -0.00001 -0.00001 1.89613 A36 1.85592 0.00000 0.00000 0.00000 0.00000 1.85593 A37 1.92476 0.00000 0.00000 0.00000 0.00000 1.92476 A38 1.95585 0.00000 0.00000 0.00001 0.00001 1.95585 A39 1.87411 0.00000 0.00000 0.00000 0.00000 1.87411 A40 1.93711 0.00000 0.00000 -0.00002 -0.00002 1.93710 A41 1.88516 0.00000 0.00000 0.00001 0.00001 1.88516 A42 1.88391 0.00000 0.00000 0.00000 0.00000 1.88391 A43 1.93976 0.00000 0.00000 0.00000 0.00000 1.93976 A44 1.94633 0.00000 0.00000 -0.00001 -0.00001 1.94632 A45 1.93574 0.00000 0.00000 -0.00001 -0.00001 1.93573 A46 1.88240 0.00000 0.00000 0.00000 0.00000 1.88241 A47 1.87728 0.00000 0.00000 0.00001 0.00001 1.87729 A48 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A49 1.93560 0.00000 0.00000 -0.00001 -0.00001 1.93559 A50 1.93397 0.00000 0.00000 0.00000 0.00000 1.93397 A51 1.94847 0.00000 0.00000 0.00001 0.00001 1.94848 A52 1.87742 0.00000 0.00000 0.00001 0.00001 1.87743 A53 1.88434 0.00000 0.00000 0.00001 0.00001 1.88435 A54 1.88136 0.00000 0.00000 0.00000 0.00000 1.88136 A55 1.95394 -0.00001 0.00000 -0.00004 -0.00004 1.95390 A56 2.19281 0.00000 0.00000 0.00003 0.00003 2.19284 A57 2.13617 0.00001 0.00000 0.00002 0.00002 2.13619 A58 1.85009 0.00000 0.00000 -0.00001 -0.00001 1.85008 D1 3.08271 0.00000 0.00000 0.00005 0.00005 3.08276 D2 -1.10977 0.00000 0.00000 0.00004 0.00004 -1.10972 D3 0.98630 0.00000 0.00000 0.00003 0.00003 0.98634 D4 -1.06413 0.00000 0.00000 0.00003 0.00003 -1.06410 D5 1.02658 0.00000 0.00000 0.00003 0.00003 1.02660 D6 3.12265 0.00000 0.00000 0.00001 0.00001 3.12266 D7 0.99199 0.00000 0.00000 -0.00001 -0.00001 0.99199 D8 3.08270 0.00000 0.00000 -0.00001 -0.00001 3.08269 D9 -1.10441 0.00000 0.00000 -0.00002 -0.00002 -1.10443 D10 -1.91833 0.00000 0.00000 0.00003 0.00003 -1.91831 D11 1.19213 0.00000 0.00000 -0.00003 -0.00003 1.19210 D12 2.22032 0.00000 0.00000 0.00001 0.00001 2.22033 D13 -0.95241 0.00000 0.00000 -0.00004 -0.00004 -0.95245 D14 0.18977 0.00000 0.00000 0.00008 0.00008 0.18985 D15 -2.98295 0.00000 0.00000 0.00002 0.00002 -2.98293 D16 2.55751 0.00000 0.00000 0.00004 0.00004 2.55755 D17 -0.60811 0.00000 0.00000 0.00000 0.00000 -0.60811 D18 -1.56082 0.00000 0.00000 0.00005 0.00005 -1.56077 D19 1.55675 0.00000 0.00000 0.00001 0.00001 1.55676 D20 0.47649 0.00000 0.00000 0.00003 0.00003 0.47652 D21 -2.68913 0.00000 0.00000 -0.00001 -0.00001 -2.68914 D22 3.10453 0.00000 0.00000 -0.00004 -0.00004 3.10449 D23 -0.02891 0.00000 0.00000 0.00000 0.00000 -0.02891 D24 -0.00682 0.00000 0.00000 0.00001 0.00001 -0.00681 D25 -3.14027 0.00000 0.00000 0.00006 0.00006 -3.14021 D26 -3.10792 0.00000 0.00000 0.00002 0.00002 -3.10790 D27 0.04245 0.00000 0.00000 0.00002 0.00002 0.04248 D28 0.00319 0.00000 0.00000 -0.00004 -0.00004 0.00315 D29 -3.12962 0.00000 0.00000 -0.00003 -0.00003 -3.12965 D30 0.00771 0.00000 0.00000 0.00001 0.00001 0.00772 D31 -3.13076 0.00000 0.00000 0.00004 0.00004 -3.13073 D32 3.14115 0.00000 0.00000 -0.00004 -0.00004 3.14111 D33 0.00268 0.00000 0.00000 -0.00001 -0.00001 0.00267 D34 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D35 3.12514 0.00000 0.00000 0.00004 0.00004 3.12518 D36 3.13383 0.00000 0.00000 -0.00003 -0.00003 3.13380 D37 -0.01958 0.00000 0.00000 0.00001 0.00001 -0.01957 D38 0.00099 0.00000 0.00000 -0.00002 -0.00002 0.00097 D39 -3.13919 0.00000 0.00000 0.00003 0.00003 -3.13916 D40 -3.12867 0.00000 0.00000 -0.00007 -0.00007 -3.12874 D41 0.01433 0.00000 0.00000 -0.00002 -0.00002 0.01431 D42 -1.32020 0.00000 0.00000 -0.00006 -0.00006 -1.32026 D43 0.80072 0.00000 0.00000 -0.00004 -0.00004 0.80068 D44 2.82628 0.00000 0.00000 -0.00005 -0.00005 2.82623 D45 1.80910 0.00000 0.00000 -0.00001 -0.00001 1.80909 D46 -2.35316 0.00000 0.00000 0.00001 0.00001 -2.35315 D47 -0.32761 0.00000 0.00000 0.00000 0.00000 -0.32761 D48 -0.00034 0.00000 0.00000 0.00005 0.00005 -0.00030 D49 3.13246 0.00000 0.00000 0.00004 0.00004 3.13250 D50 3.13984 0.00000 0.00000 -0.00001 -0.00001 3.13984 D51 -0.01053 0.00000 0.00000 -0.00002 -0.00002 -0.01055 D52 3.01039 0.00000 0.00000 0.00000 0.00000 3.01038 D53 -1.10546 0.00000 0.00000 -0.00002 -0.00002 -1.10548 D54 0.96040 0.00000 0.00000 -0.00002 -0.00002 0.96038 D55 0.88059 0.00000 0.00000 -0.00002 -0.00002 0.88057 D56 3.04793 0.00000 0.00000 -0.00004 -0.00004 3.04789 D57 -1.16939 0.00000 0.00000 -0.00003 -0.00003 -1.16943 D58 -1.12739 0.00000 0.00000 -0.00002 -0.00002 -1.12741 D59 1.03995 0.00000 0.00000 -0.00004 -0.00004 1.03991 D60 3.10581 0.00000 0.00000 -0.00003 -0.00003 3.10578 D61 -3.10704 0.00000 0.00000 -0.00003 -0.00003 -3.10707 D62 -1.00597 0.00000 0.00000 -0.00003 -0.00003 -1.00600 D63 1.08865 0.00000 0.00000 -0.00003 -0.00003 1.08861 D64 0.99805 0.00000 0.00000 -0.00003 -0.00003 0.99802 D65 3.09913 0.00000 0.00000 -0.00003 -0.00003 3.09909 D66 -1.08944 0.00000 0.00000 -0.00003 -0.00003 -1.08948 D67 -1.06390 0.00000 0.00000 -0.00002 -0.00002 -1.06392 D68 1.03718 0.00000 0.00000 -0.00002 -0.00002 1.03715 D69 3.13179 0.00000 0.00000 -0.00002 -0.00002 3.13177 D70 3.10966 0.00000 0.00000 -0.00001 -0.00001 3.10965 D71 -1.08975 0.00000 0.00000 -0.00001 -0.00001 -1.08975 D72 1.00751 0.00000 0.00000 -0.00001 -0.00001 1.00750 D73 -1.01309 0.00000 0.00000 -0.00001 -0.00001 -1.01311 D74 1.07069 0.00000 0.00000 -0.00001 -0.00001 1.07068 D75 -3.11524 0.00000 0.00000 -0.00002 -0.00002 -3.11525 D76 1.04961 0.00000 0.00000 -0.00001 -0.00001 1.04960 D77 3.13339 0.00000 0.00000 -0.00001 -0.00001 3.13338 D78 -1.05253 0.00000 0.00000 -0.00002 -0.00002 -1.05255 D79 3.09344 0.00000 0.00000 0.00000 0.00000 3.09344 D80 -0.02503 0.00000 0.00000 0.00004 0.00004 -0.02499 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-3.477473D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5385 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5281 -DE/DX = 0.0 ! ! R3 R(1,29) 1.5226 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0956 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0931 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0943 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3997 -DE/DX = 0.0 ! ! R9 R(6,11) 1.4005 -DE/DX = 0.0 ! ! R10 R(7,8) 1.3939 -DE/DX = 0.0 ! ! R11 R(7,28) 1.0878 -DE/DX = 0.0 ! ! R12 R(8,9) 1.4017 -DE/DX = 0.0 ! ! R13 R(8,27) 1.0882 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4012 -DE/DX = 0.0 ! ! R15 R(9,14) 1.5141 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3946 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0867 -DE/DX = 0.0 ! ! R19 R(14,15) 1.55 -DE/DX = 0.0 ! ! R20 R(14,25) 1.0987 -DE/DX = 0.0 ! ! R21 R(14,26) 1.0987 -DE/DX = 0.0 ! ! R22 R(15,16) 1.5352 -DE/DX = 0.0 ! ! R23 R(15,20) 1.5345 -DE/DX = 0.0 ! ! R24 R(15,24) 1.1003 -DE/DX = 0.0 ! ! R25 R(16,17) 1.0964 -DE/DX = 0.0 ! ! R26 R(16,18) 1.0967 -DE/DX = 0.0 ! ! R27 R(16,19) 1.0979 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0964 -DE/DX = 0.0 ! ! R29 R(20,22) 1.0983 -DE/DX = 0.0 ! ! R30 R(20,23) 1.0948 -DE/DX = 0.0 ! ! R31 R(29,30) 1.3553 -DE/DX = 0.0 ! ! R32 R(29,32) 1.2126 -DE/DX = 0.0 ! ! R33 R(30,31) 0.9763 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.2818 -DE/DX = 0.0 ! ! A2 A(2,1,29) 110.3085 -DE/DX = 0.0 ! ! A3 A(2,1,33) 109.5551 -DE/DX = 0.0 ! ! A4 A(6,1,29) 109.4779 -DE/DX = 0.0 ! ! A5 A(6,1,33) 107.8356 -DE/DX = 0.0 ! ! A6 A(29,1,33) 107.2232 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9485 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.6595 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.9762 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.938 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5567 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.6897 -DE/DX = 0.0 ! ! A13 A(1,6,7) 120.444 -DE/DX = 0.0 ! ! A14 A(1,6,11) 121.2294 -DE/DX = 0.0 ! ! A15 A(7,6,11) 118.3033 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.8612 -DE/DX = 0.0 ! ! A17 A(6,7,28) 119.5516 -DE/DX = 0.0 ! ! A18 A(8,7,28) 119.5856 -DE/DX = 0.0 ! ! A19 A(7,8,9) 121.1654 -DE/DX = 0.0 ! ! A20 A(7,8,27) 119.3391 -DE/DX = 0.0 ! ! A21 A(9,8,27) 119.4952 -DE/DX = 0.0 ! ! A22 A(8,9,10) 117.6811 -DE/DX = 0.0 ! ! A23 A(8,9,14) 120.7222 -DE/DX = 0.0 ! ! A24 A(10,9,14) 121.5931 -DE/DX = 0.0 ! ! A25 A(9,10,11) 121.3839 -DE/DX = 0.0 ! ! A26 A(9,10,13) 119.3103 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.3057 -DE/DX = 0.0 ! ! A28 A(6,11,10) 120.6038 -DE/DX = 0.0 ! ! A29 A(6,11,12) 119.6529 -DE/DX = 0.0 ! ! A30 A(10,11,12) 119.7414 -DE/DX = 0.0 ! ! A31 A(9,14,15) 114.6375 -DE/DX = 0.0 ! ! A32 A(9,14,25) 109.1317 -DE/DX = 0.0 ! ! A33 A(9,14,26) 109.5643 -DE/DX = 0.0 ! ! A34 A(15,14,25) 108.1994 -DE/DX = 0.0 ! ! A35 A(15,14,26) 108.641 -DE/DX = 0.0 ! ! A36 A(25,14,26) 106.3367 -DE/DX = 0.0 ! ! A37 A(14,15,16) 110.2807 -DE/DX = 0.0 ! ! A38 A(14,15,20) 112.0617 -DE/DX = 0.0 ! ! A39 A(14,15,24) 107.3784 -DE/DX = 0.0 ! ! A40 A(16,15,20) 110.9884 -DE/DX = 0.0 ! ! A41 A(16,15,24) 108.0115 -DE/DX = 0.0 ! ! A42 A(20,15,24) 107.9399 -DE/DX = 0.0 ! ! A43 A(15,16,17) 111.14 -DE/DX = 0.0 ! ! A44 A(15,16,18) 111.5164 -DE/DX = 0.0 ! ! A45 A(15,16,19) 110.9098 -DE/DX = 0.0 ! ! A46 A(17,16,18) 107.8538 -DE/DX = 0.0 ! ! A47 A(17,16,19) 107.5602 -DE/DX = 0.0 ! ! A48 A(18,16,19) 107.6853 -DE/DX = 0.0 ! ! A49 A(15,20,21) 110.9016 -DE/DX = 0.0 ! ! A50 A(15,20,22) 110.8085 -DE/DX = 0.0 ! ! A51 A(15,20,23) 111.6393 -DE/DX = 0.0 ! ! A52 A(21,20,22) 107.5682 -DE/DX = 0.0 ! ! A53 A(21,20,23) 107.9646 -DE/DX = 0.0 ! ! A54 A(22,20,23) 107.7942 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.9527 -DE/DX = 0.0 ! ! A56 A(1,29,32) 125.6389 -DE/DX = 0.0 ! ! A57 A(30,29,32) 122.3937 -DE/DX = 0.0 ! ! A58 A(29,30,31) 106.0025 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 176.6263 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -63.5851 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 56.511 -DE/DX = 0.0 ! ! D4 D(29,1,2,3) -60.9702 -DE/DX = 0.0 ! ! D5 D(29,1,2,4) 58.8185 -DE/DX = 0.0 ! ! D6 D(29,1,2,5) 178.9145 -DE/DX = 0.0 ! ! D7 D(33,1,2,3) 56.8371 -DE/DX = 0.0 ! ! D8 D(33,1,2,4) 176.6258 -DE/DX = 0.0 ! ! D9 D(33,1,2,5) -63.2782 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -109.9125 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) 68.3039 -DE/DX = 0.0 ! ! D12 D(29,1,6,7) 127.2147 -DE/DX = 0.0 ! ! D13 D(29,1,6,11) -54.5689 -DE/DX = 0.0 ! ! D14 D(33,1,6,7) 10.873 -DE/DX = 0.0 ! ! D15 D(33,1,6,11) -170.9106 -DE/DX = 0.0 ! ! D16 D(2,1,29,30) 146.5347 -DE/DX = 0.0 ! ! D17 D(2,1,29,32) -34.842 -DE/DX = 0.0 ! ! D18 D(6,1,29,30) -89.4284 -DE/DX = 0.0 ! ! D19 D(6,1,29,32) 89.195 -DE/DX = 0.0 ! ! D20 D(33,1,29,30) 27.3007 -DE/DX = 0.0 ! ! D21 D(33,1,29,32) -154.0759 -DE/DX = 0.0 ! ! D22 D(1,6,7,8) 177.8767 -DE/DX = 0.0 ! ! D23 D(1,6,7,28) -1.6564 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -0.391 -DE/DX = 0.0 ! ! D25 D(11,6,7,28) -179.9241 -DE/DX = 0.0 ! ! D26 D(1,6,11,10) -178.0706 -DE/DX = 0.0 ! ! D27 D(1,6,11,12) 2.4324 -DE/DX = 0.0 ! ! D28 D(7,6,11,10) 0.1829 -DE/DX = 0.0 ! ! D29 D(7,6,11,12) -179.3141 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 0.4416 -DE/DX = 0.0 ! ! D31 D(6,7,8,27) -179.3796 -DE/DX = 0.0 ! ! D32 D(28,7,8,9) 179.9745 -DE/DX = 0.0 ! ! D33 D(28,7,8,27) 0.1534 -DE/DX = 0.0 ! ! D34 D(7,8,9,10) -0.2656 -DE/DX = 0.0 ! ! D35 D(7,8,9,14) 179.0571 -DE/DX = 0.0 ! ! D36 D(27,8,9,10) 179.5553 -DE/DX = 0.0 ! ! D37 D(27,8,9,14) -1.122 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) 0.0569 -DE/DX = 0.0 ! ! D39 D(8,9,10,13) -179.8626 -DE/DX = 0.0 ! ! D40 D(14,9,10,11) -179.2595 -DE/DX = 0.0 ! ! D41 D(14,9,10,13) 0.821 -DE/DX = 0.0 ! ! D42 D(8,9,14,15) -75.642 -DE/DX = 0.0 ! ! D43 D(8,9,14,25) 45.8778 -DE/DX = 0.0 ! ! D44 D(8,9,14,26) 161.9337 -DE/DX = 0.0 ! ! D45 D(10,9,14,15) 103.6539 -DE/DX = 0.0 ! ! D46 D(10,9,14,25) -134.8264 -DE/DX = 0.0 ! ! D47 D(10,9,14,26) -18.7704 -DE/DX = 0.0 ! ! D48 D(9,10,11,6) -0.0196 -DE/DX = 0.0 ! ! D49 D(9,10,11,12) 179.477 -DE/DX = 0.0 ! ! D50 D(13,10,11,6) 179.8999 -DE/DX = 0.0 ! ! D51 D(13,10,11,12) -0.6035 -DE/DX = 0.0 ! ! D52 D(9,14,15,16) 172.4825 -DE/DX = 0.0 ! ! D53 D(9,14,15,20) -63.3384 -DE/DX = 0.0 ! ! D54 D(9,14,15,24) 55.0269 -DE/DX = 0.0 ! ! D55 D(25,14,15,16) 50.4542 -DE/DX = 0.0 ! ! D56 D(25,14,15,20) 174.6334 -DE/DX = 0.0 ! ! D57 D(25,14,15,24) -67.0013 -DE/DX = 0.0 ! ! D58 D(26,14,15,16) -64.5947 -DE/DX = 0.0 ! ! D59 D(26,14,15,20) 59.5845 -DE/DX = 0.0 ! ! D60 D(26,14,15,24) 177.9498 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) -178.0205 -DE/DX = 0.0 ! ! D62 D(14,15,16,18) -57.6377 -DE/DX = 0.0 ! ! D63 D(14,15,16,19) 62.3749 -DE/DX = 0.0 ! ! D64 D(20,15,16,17) 57.1841 -DE/DX = 0.0 ! ! D65 D(20,15,16,18) 177.5669 -DE/DX = 0.0 ! ! D66 D(20,15,16,19) -62.4206 -DE/DX = 0.0 ! ! D67 D(24,15,16,17) -60.9569 -DE/DX = 0.0 ! ! D68 D(24,15,16,18) 59.4259 -DE/DX = 0.0 ! ! D69 D(24,15,16,19) 179.4385 -DE/DX = 0.0 ! ! D70 D(14,15,20,21) 178.1702 -DE/DX = 0.0 ! ! D71 D(14,15,20,22) -62.4378 -DE/DX = 0.0 ! ! D72 D(14,15,20,23) 57.7263 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) -58.046 -DE/DX = 0.0 ! ! D74 D(16,15,20,22) 61.346 -DE/DX = 0.0 ! ! D75 D(16,15,20,23) -178.4899 -DE/DX = 0.0 ! ! D76 D(24,15,20,21) 60.1383 -DE/DX = 0.0 ! ! D77 D(24,15,20,22) 179.5303 -DE/DX = 0.0 ! ! D78 D(24,15,20,23) -60.3056 -DE/DX = 0.0 ! ! D79 D(1,29,30,31) 177.2411 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 45 minutes 6.6 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 10:51:46 2017.