Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402056/Gau-1188.inp" -scrdir="/scratch/webmo-13362/402056/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1189. 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 2-Aug-2019 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 7 A9 6 D8 0 C 7 B11 6 A10 5 D9 0 C 12 B12 7 A11 6 D10 0 H 13 B13 12 A12 7 D11 0 H 13 B14 12 A13 7 D12 0 H 13 B15 12 A14 7 D13 0 C 12 B16 13 A15 14 D14 0 O 17 B17 12 A16 13 D15 0 H 18 B18 17 A17 12 D16 0 O 17 B19 12 A18 13 D17 0 H 12 B20 13 A19 14 D18 0 H 6 B21 5 A20 4 D19 0 H 5 B22 4 A21 9 D20 0 H 3 B23 2 A22 1 D21 0 H 3 B24 2 A23 1 D22 0 C 2 B25 1 A24 3 D23 0 H 26 B26 2 A25 1 D24 0 H 26 B27 2 A26 1 D25 0 H 26 B28 2 A27 1 D26 0 H 2 B29 1 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.09 B10 1.09 B11 1.54 B12 1.54 B13 1.09 B14 1.09 B15 1.09 B16 1.54 B17 1.5 B18 1.05 B19 1.275 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.54 B26 1.09 B27 1.09 B28 1.09 B29 1.09 B30 1.09 B31 1.09 B32 1.09 A1 109.47122 A2 109.47122 A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 120. A17 120. A18 120. A19 109.47122 A20 120. A21 120. A22 109.47122 A23 109.47122 A24 109.47122 A25 109.47122 A26 109.47122 A27 109.47122 A28 109.47122 A29 109.47122 A30 109.47122 A31 109.47122 D1 -180. D2 0. D3 -180. D4 0. D5 0. D6 0. D7 180. D8 -180. D9 -180. D10 -60. D11 180. D12 -60. D13 60. D14 -60. D15 60. D16 180. D17 -120. D18 60. D19 180. D20 180. D21 -60. D22 60. D23 120. D24 -180. D25 -60. D26 60. D27 -120. D28 180. D29 -60. 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(1,31) 1.09 estimate D2E/DX2 ! ! R3 R(1,32) 1.09 estimate D2E/DX2 ! ! R4 R(1,33) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,26) 1.54 estimate D2E/DX2 ! ! R7 R(2,30) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,24) 1.09 estimate D2E/DX2 ! ! R10 R(3,25) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.4245 estimate D2E/DX2 ! ! R12 R(4,9) 1.4245 estimate D2E/DX2 ! ! R13 R(5,6) 1.4245 estimate D2E/DX2 ! ! R14 R(5,23) 1.09 estimate D2E/DX2 ! ! R15 R(6,7) 1.4245 estimate D2E/DX2 ! ! R16 R(6,22) 1.09 estimate D2E/DX2 ! ! R17 R(7,8) 1.4245 estimate D2E/DX2 ! ! R18 R(7,12) 1.54 estimate D2E/DX2 ! ! R19 R(8,9) 1.4245 estimate D2E/DX2 ! ! R20 R(8,11) 1.09 estimate D2E/DX2 ! ! R21 R(9,10) 1.09 estimate D2E/DX2 ! ! R22 R(12,13) 1.54 estimate D2E/DX2 ! ! R23 R(12,17) 1.54 estimate D2E/DX2 ! ! R24 R(12,21) 1.09 estimate D2E/DX2 ! ! R25 R(13,14) 1.09 estimate D2E/DX2 ! ! R26 R(13,15) 1.09 estimate D2E/DX2 ! ! R27 R(13,16) 1.09 estimate D2E/DX2 ! ! R28 R(17,18) 1.5 estimate D2E/DX2 ! ! R29 R(17,20) 1.275 estimate D2E/DX2 ! ! R30 R(18,19) 1.05 estimate D2E/DX2 ! ! R31 R(26,27) 1.09 estimate D2E/DX2 ! ! R32 R(26,28) 1.09 estimate D2E/DX2 ! ! R33 R(26,29) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,31) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,32) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,33) 109.4712 estimate D2E/DX2 ! ! A4 A(31,1,32) 109.4712 estimate D2E/DX2 ! ! A5 A(31,1,33) 109.4712 estimate D2E/DX2 ! ! A6 A(32,1,33) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,26) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,30) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,26) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,30) 109.4712 estimate D2E/DX2 ! ! A12 A(26,2,30) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,24) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,25) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,24) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,25) 109.4712 estimate D2E/DX2 ! ! A18 A(24,3,25) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A20 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A21 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A23 A(4,5,23) 120.0 estimate D2E/DX2 ! ! A24 A(6,5,23) 120.0 estimate D2E/DX2 ! ! A25 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A26 A(5,6,22) 120.0 estimate D2E/DX2 ! ! A27 A(7,6,22) 120.0 estimate D2E/DX2 ! ! A28 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A29 A(6,7,12) 120.0 estimate D2E/DX2 ! ! A30 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A31 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A32 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A33 A(9,8,11) 120.0 estimate D2E/DX2 ! ! A34 A(4,9,8) 120.0 estimate D2E/DX2 ! ! A35 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A36 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A37 A(7,12,13) 109.4712 estimate D2E/DX2 ! ! A38 A(7,12,17) 109.4712 estimate D2E/DX2 ! ! A39 A(7,12,21) 109.4712 estimate D2E/DX2 ! ! A40 A(13,12,17) 109.4712 estimate D2E/DX2 ! ! A41 A(13,12,21) 109.4712 estimate D2E/DX2 ! ! A42 A(17,12,21) 109.4712 estimate D2E/DX2 ! ! A43 A(12,13,14) 109.4712 estimate D2E/DX2 ! ! A44 A(12,13,15) 109.4712 estimate D2E/DX2 ! ! A45 A(12,13,16) 109.4712 estimate D2E/DX2 ! ! A46 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A47 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A48 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A49 A(12,17,18) 120.0 estimate D2E/DX2 ! ! A50 A(12,17,20) 120.0 estimate D2E/DX2 ! ! A51 A(18,17,20) 120.0 estimate D2E/DX2 ! ! A52 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A53 A(2,26,27) 109.4712 estimate D2E/DX2 ! ! A54 A(2,26,28) 109.4712 estimate D2E/DX2 ! ! A55 A(2,26,29) 109.4712 estimate D2E/DX2 ! ! A56 A(27,26,28) 109.4712 estimate D2E/DX2 ! ! A57 A(27,26,29) 109.4712 estimate D2E/DX2 ! ! A58 A(28,26,29) 109.4712 estimate D2E/DX2 ! ! D1 D(31,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(31,1,2,26) -60.0 estimate D2E/DX2 ! ! D3 D(31,1,2,30) 60.0 estimate D2E/DX2 ! ! D4 D(32,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(32,1,2,26) 60.0 estimate D2E/DX2 ! ! D6 D(32,1,2,30) 180.0 estimate D2E/DX2 ! ! D7 D(33,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(33,1,2,26) 180.0 estimate D2E/DX2 ! ! D9 D(33,1,2,30) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,24) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,25) 60.0 estimate D2E/DX2 ! ! D13 D(26,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(26,2,3,24) 180.0 estimate D2E/DX2 ! ! D15 D(26,2,3,25) -60.0 estimate D2E/DX2 ! ! D16 D(30,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(30,2,3,24) 60.0 estimate D2E/DX2 ! ! D18 D(30,2,3,25) 180.0 estimate D2E/DX2 ! ! D19 D(1,2,26,27) 180.0 estimate D2E/DX2 ! ! D20 D(1,2,26,28) -60.0 estimate D2E/DX2 ! ! D21 D(1,2,26,29) 60.0 estimate D2E/DX2 ! ! D22 D(3,2,26,27) -60.0 estimate D2E/DX2 ! ! D23 D(3,2,26,28) 60.0 estimate D2E/DX2 ! ! D24 D(3,2,26,29) 180.0 estimate D2E/DX2 ! ! D25 D(30,2,26,27) 60.0 estimate D2E/DX2 ! ! D26 D(30,2,26,28) 180.0 estimate D2E/DX2 ! ! D27 D(30,2,26,29) -60.0 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D29 D(2,3,4,9) -180.0 estimate D2E/DX2 ! ! D30 D(24,3,4,5) -120.0 estimate D2E/DX2 ! ! D31 D(24,3,4,9) 60.0 estimate D2E/DX2 ! ! D32 D(25,3,4,5) 120.0 estimate D2E/DX2 ! ! D33 D(25,3,4,9) -60.0 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -180.0 estimate D2E/DX2 ! ! D35 D(3,4,5,23) 0.0 estimate D2E/DX2 ! ! D36 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D37 D(9,4,5,23) 180.0 estimate D2E/DX2 ! ! D38 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D39 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D40 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D41 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D42 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D43 D(4,5,6,22) 180.0 estimate D2E/DX2 ! ! D44 D(23,5,6,7) 180.0 estimate D2E/DX2 ! ! D45 D(23,5,6,22) 0.0 estimate D2E/DX2 ! ! D46 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D47 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D48 D(22,6,7,8) 180.0 estimate D2E/DX2 ! ! D49 D(22,6,7,12) 0.0 estimate D2E/DX2 ! ! D50 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D51 D(6,7,8,11) 180.0 estimate D2E/DX2 ! ! D52 D(12,7,8,9) -180.0 estimate D2E/DX2 ! ! D53 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D54 D(6,7,12,13) -60.0 estimate D2E/DX2 ! ! D55 D(6,7,12,17) 180.0 estimate D2E/DX2 ! ! D56 D(6,7,12,21) 60.0 estimate D2E/DX2 ! ! D57 D(8,7,12,13) 120.0 estimate D2E/DX2 ! ! D58 D(8,7,12,17) 0.0 estimate D2E/DX2 ! ! D59 D(8,7,12,21) -120.0 estimate D2E/DX2 ! ! D60 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D61 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D62 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D63 D(11,8,9,10) 0.0 estimate D2E/DX2 ! ! D64 D(7,12,13,14) 180.0 estimate D2E/DX2 ! ! D65 D(7,12,13,15) -60.0 estimate D2E/DX2 ! ! D66 D(7,12,13,16) 60.0 estimate D2E/DX2 ! ! D67 D(17,12,13,14) -60.0 estimate D2E/DX2 ! ! D68 D(17,12,13,15) 60.0 estimate D2E/DX2 ! ! D69 D(17,12,13,16) -180.0 estimate D2E/DX2 ! ! D70 D(21,12,13,14) 60.0 estimate D2E/DX2 ! ! D71 D(21,12,13,15) 180.0 estimate D2E/DX2 ! ! D72 D(21,12,13,16) -60.0 estimate D2E/DX2 ! ! D73 D(7,12,17,18) 180.0 estimate D2E/DX2 ! ! D74 D(7,12,17,20) 0.0 estimate D2E/DX2 ! ! D75 D(13,12,17,18) 60.0 estimate D2E/DX2 ! ! D76 D(13,12,17,20) -120.0 estimate D2E/DX2 ! ! D77 D(21,12,17,18) -60.0 estimate D2E/DX2 ! ! D78 D(21,12,17,20) 120.0 estimate D2E/DX2 ! ! D79 D(12,17,18,19) 180.0 estimate D2E/DX2 ! ! D80 D(20,17,18,19) 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 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 6 0 0.218273 0.000000 4.305583 6 6 0 0.218273 0.000000 5.730083 7 6 0 1.451926 0.000000 6.442333 8 6 0 2.685579 0.000000 5.730083 9 6 0 2.685579 0.000000 4.305583 10 1 0 3.629547 0.000000 3.760583 11 1 0 3.629547 0.000000 6.275083 12 6 0 1.451926 0.000000 7.982333 13 6 0 0.725963 1.257405 8.495667 14 1 0 0.725963 1.257405 9.585667 15 1 0 1.239794 2.147386 8.132333 16 1 0 -0.301699 1.257405 8.132333 17 6 0 2.903852 0.000000 8.495667 18 8 0 3.177946 0.000000 9.970412 19 1 0 4.167895 0.000000 10.320412 20 8 0 3.872953 0.000000 7.667134 21 1 0 0.938095 -0.889981 8.345667 22 1 0 -0.725695 0.000000 6.275083 23 1 0 -0.725695 0.000000 3.760583 24 1 0 1.965757 -0.889981 1.690000 25 1 0 1.965757 0.889981 1.690000 26 6 0 -0.725963 1.257405 2.053333 27 1 0 -0.725963 1.257405 3.143333 28 1 0 -0.212132 2.147386 1.690000 29 1 0 -1.753625 1.257405 1.690000 30 1 0 -0.513831 -0.889981 1.903333 31 1 0 -1.027662 0.000000 -0.363333 32 1 0 0.513831 0.889981 -0.363333 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 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 C 4.311112 2.774184 2.567982 1.424500 0.000000 6 C 5.734239 4.195765 3.878194 2.467306 1.424500 7 C 6.603919 5.112823 4.389000 2.849000 2.467306 8 C 6.328206 4.976860 3.878194 2.467306 2.849000 9 C 5.074484 3.854969 2.567982 1.424500 2.467306 10 H 5.226433 4.254950 2.767081 2.184034 3.454536 11 H 7.249157 5.966123 4.750285 3.454536 3.939000 12 C 8.113306 6.603919 5.929000 4.389000 3.878194 13 C 8.618842 7.105588 6.603919 5.112823 4.404045 14 H 9.695004 8.175625 7.670993 6.165724 5.451431 15 H 8.501953 7.043239 6.450621 5.025812 4.505418 16 H 8.234497 6.717957 6.450621 5.025812 4.061459 17 C 8.978235 7.537483 6.603919 5.112823 4.976860 18 O 10.464628 9.009505 8.103041 6.606532 6.391396 19 H 11.130240 9.719412 8.701786 7.254659 7.195671 20 O 8.589802 7.248554 6.113602 4.738905 4.965552 21 H 8.445250 6.927423 6.375700 4.862177 4.199105 22 H 6.316906 4.790370 4.750285 3.454536 2.184034 23 H 3.829963 2.336156 2.767081 2.184034 1.090000 24 H 2.740870 2.163046 1.090000 2.163046 3.269104 25 H 2.740870 2.163046 1.090000 2.163046 3.269104 26 C 2.514809 1.540000 2.514809 2.948875 2.746867 27 H 3.462461 2.163046 2.740870 2.554754 1.955370 28 H 2.740870 2.163046 2.740870 3.317082 3.411421 29 H 2.740870 2.163046 3.462461 3.934374 3.508664 30 H 2.163046 1.090000 2.163046 2.740870 2.664366 31 H 1.090000 2.163046 3.462461 4.669429 4.832301 32 H 1.090000 2.163046 2.740870 4.162607 4.762164 33 H 1.090000 2.163046 2.740870 4.162607 4.762164 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 H 3.939000 3.454536 2.184034 1.090000 0.000000 11 H 3.454536 2.184034 1.090000 2.184034 2.514500 12 C 2.567982 1.540000 2.567982 3.878194 4.750285 13 C 3.080141 2.514809 3.615192 4.793533 5.694987 14 H 4.087094 3.462461 4.504074 5.770654 6.628986 15 H 3.380174 2.740870 3.531624 4.620127 5.425346 16 H 2.760841 2.740870 4.034316 5.014869 6.012317 17 C 3.854969 2.514809 2.774184 4.195765 4.790370 18 O 5.171078 3.927656 4.268818 5.686185 6.226228 19 H 6.055628 4.734552 4.823730 6.194790 6.581882 20 O 4.136285 2.713210 2.272008 3.565092 3.914126 21 H 2.855081 2.163046 3.269104 4.490884 5.390637 22 H 1.090000 2.184034 3.454536 3.939000 5.029000 23 H 2.184034 3.454536 3.939000 3.454536 4.355242 24 H 4.490884 4.862177 4.199105 2.855081 2.801353 25 H 4.490884 4.862177 4.199105 2.855081 2.801353 26 C 3.998892 5.058418 5.170897 4.276952 4.844196 27 H 3.027197 4.148213 4.462170 3.817134 4.575208 28 H 4.595518 5.474032 5.415743 4.455252 4.863854 29 H 4.668160 5.868671 6.132689 5.303666 5.903128 30 H 3.996506 5.025812 5.066785 4.098670 4.626989 31 H 6.219492 7.243304 7.135677 5.965479 6.220634 32 H 6.165156 6.927423 6.529800 5.225643 5.244658 33 H 6.165156 6.927423 6.529800 5.225643 5.244658 11 12 13 14 15 11 H 0.000000 12 C 2.767081 0.000000 13 C 3.865599 1.540000 0.000000 14 H 4.579501 2.163046 1.090000 0.000000 15 H 3.711006 2.163046 1.090000 1.779963 0.000000 16 H 4.526051 2.163046 1.090000 1.779963 1.779963 17 C 2.336156 1.540000 2.514809 2.740870 2.740870 18 O 3.722821 2.632793 3.125406 2.782322 3.427278 19 H 4.080992 3.583727 4.093612 3.737354 4.239426 20 O 1.413170 2.441460 3.488708 3.894276 3.429462 21 H 3.510455 1.090000 2.163046 2.488748 3.059760 22 H 4.355242 2.767081 2.935876 3.827315 3.453084 23 H 5.029000 4.750285 5.109735 6.133512 5.252296 24 H 4.958150 6.375700 7.243304 8.275863 7.159349 25 H 4.958150 6.375700 6.927423 8.000853 6.603919 26 C 6.194732 6.440288 6.603919 7.670993 6.450621 27 H 5.509936 5.453456 5.545770 6.603919 5.435659 28 H 6.355529 6.853745 6.927423 8.000852 6.603919 29 H 7.182102 7.172871 7.243304 8.275863 7.159349 30 H 6.088665 6.450621 7.043239 8.072583 7.148513 31 H 8.109141 8.706234 9.118012 10.180318 9.051463 32 H 7.387038 8.445250 8.869153 9.958042 8.618842 33 H 7.387038 8.445250 9.118012 10.180318 9.051463 16 17 18 19 20 16 H 0.000000 17 C 3.462461 0.000000 18 O 4.131286 1.500000 0.000000 19 H 5.132838 2.219797 1.050000 0.000000 20 O 4.384655 1.275000 2.405852 2.669621 0.000000 21 H 2.488748 2.163046 2.906681 3.888868 3.140998 22 H 2.282590 4.254950 5.375301 6.349166 4.804724 23 H 4.568702 5.966123 7.334874 8.184044 6.033962 24 H 7.159349 6.927423 8.415859 8.951284 6.336844 25 H 6.839592 6.927423 8.415859 8.951284 6.336844 26 C 6.093787 7.500685 8.916372 9.688937 7.365178 27 H 5.007007 6.588178 7.964331 8.777321 6.572356 28 H 6.504133 7.787023 9.201582 9.913622 7.551511 29 H 6.603919 8.342077 9.719397 10.541796 8.304551 30 H 6.592170 7.478735 8.916223 9.672530 7.297762 31 H 8.618842 9.692197 11.156766 11.880077 9.407679 32 H 8.542625 9.218793 10.708681 11.326370 8.750095 33 H 8.800722 9.218793 10.708681 11.326370 8.750095 21 22 23 24 25 21 H 0.000000 22 H 2.801353 0.000000 23 H 4.958150 2.514500 0.000000 24 H 6.734537 5.390637 3.510455 0.000000 25 H 6.965792 5.390637 3.510455 1.779963 0.000000 26 C 6.853745 4.405024 2.120323 3.462461 2.740870 27 H 5.868955 3.374748 1.400737 3.737486 3.080996 28 H 7.405844 5.089008 3.026934 3.737486 2.514809 29 H 7.493632 4.864226 2.631544 4.294772 3.737486 30 H 6.603919 4.466447 2.070345 2.488748 3.059760 31 H 8.972343 6.645281 4.134957 3.737486 3.737486 32 H 8.899154 6.811539 4.397179 3.080996 2.514809 33 H 8.719328 6.811539 4.397179 2.514809 3.080996 26 27 28 29 30 26 C 0.000000 27 H 1.090000 0.000000 28 H 1.090000 1.779963 0.000000 29 H 1.090000 1.779963 1.779963 0.000000 30 H 2.163046 2.488748 3.059760 2.488748 0.000000 31 H 2.740870 3.737486 3.080996 2.514809 2.488748 32 H 2.740870 3.737486 2.514809 3.080996 3.059760 33 H 3.462461 4.294772 3.737486 3.737486 2.488748 31 32 33 31 H 0.000000 32 H 1.779963 0.000000 33 H 1.779963 1.779963 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 5.361488 -0.349141 -0.150958 2 6 0 3.899106 0.118330 -0.271419 3 6 0 2.956626 -1.052553 0.063789 4 6 0 1.494244 -0.585082 -0.056672 5 6 0 1.204508 0.758381 -0.431317 6 6 0 -0.148195 1.190791 -0.542744 7 6 0 -1.211162 0.279738 -0.279525 8 6 0 -0.921426 -1.063725 0.095120 9 6 0 0.431277 -1.496136 0.206547 10 1 0 0.652978 -2.524128 0.493218 11 1 0 -1.734788 -1.760846 0.296530 12 6 0 -2.673544 0.747209 -0.399986 13 6 0 -2.924692 1.905898 0.582849 14 1 0 -3.959754 2.236770 0.497588 15 1 0 -2.734470 1.566395 1.601011 16 1 0 -2.257611 2.734639 0.345592 17 6 0 -3.616024 -0.423674 -0.064779 18 8 0 -5.102338 -0.226467 -0.109275 19 1 0 -5.744939 -1.024796 0.119276 20 8 0 -3.132958 -1.560700 0.250569 21 1 0 -2.863766 1.086712 -1.418148 22 1 0 -0.369896 2.218784 -0.829415 23 1 0 2.017869 1.455501 -0.632727 24 1 0 3.134386 -1.872664 -0.631854 25 1 0 3.146848 -1.392056 1.081951 26 6 0 3.647959 1.277019 0.711416 27 1 0 2.612896 1.607891 0.626155 28 1 0 3.838180 0.937516 1.729578 29 1 0 4.315039 2.105760 0.474159 30 1 0 3.708884 0.457833 -1.289581 31 1 0 6.028568 0.479601 -0.388215 32 1 0 5.551710 -0.688644 0.867204 33 1 0 5.539248 -1.169252 -0.846601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7898544 0.2440782 0.2217252 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.0106298108 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= 513 RedAO= T EigKep= 1.39D-06 NBF= 513 NBsUse= 511 1.00D-06 EigRej= 4.35D-07 NBFU= 511 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.781945220 A.U. after 16 cycles NFock= 16 Conv=0.24D-08 -V/T= 2.0052 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18072 -19.13970 -10.34847 -10.22294 -10.18568 Alpha occ. eigenvalues -- -10.18052 -10.17813 -10.17798 -10.16991 -10.16954 Alpha occ. eigenvalues -- -10.16587 -10.16383 -10.15391 -10.14454 -10.14412 Alpha occ. eigenvalues -- -1.07388 -1.00667 -0.85165 -0.82539 -0.79591 Alpha occ. eigenvalues -- -0.73793 -0.73252 -0.68691 -0.68168 -0.66819 Alpha occ. eigenvalues -- -0.61235 -0.60063 -0.57028 -0.56050 -0.52881 Alpha occ. eigenvalues -- -0.50838 -0.50228 -0.46934 -0.46183 -0.44571 Alpha occ. eigenvalues -- -0.44177 -0.43383 -0.42248 -0.41609 -0.40972 Alpha occ. eigenvalues -- -0.40214 -0.39162 -0.38890 -0.38510 -0.37549 Alpha occ. eigenvalues -- -0.36577 -0.35376 -0.34518 -0.33709 -0.33566 Alpha occ. eigenvalues -- -0.32835 -0.32244 -0.31032 -0.25152 -0.23972 Alpha occ. eigenvalues -- -0.23093 Alpha virt. eigenvalues -- -0.05412 -0.02125 -0.01688 -0.00612 0.00390 Alpha virt. eigenvalues -- 0.01191 0.02298 0.02655 0.02989 0.03329 Alpha virt. eigenvalues -- 0.04132 0.04597 0.04880 0.05547 0.06479 Alpha virt. eigenvalues -- 0.06788 0.06940 0.07111 0.07306 0.08348 Alpha virt. eigenvalues -- 0.08536 0.09123 0.09640 0.10006 0.10502 Alpha virt. eigenvalues -- 0.10682 0.10921 0.11292 0.11660 0.11794 Alpha virt. eigenvalues -- 0.12678 0.13672 0.14010 0.14249 0.14934 Alpha virt. eigenvalues -- 0.15305 0.15715 0.16143 0.16580 0.17301 Alpha virt. eigenvalues -- 0.17513 0.17871 0.18224 0.18350 0.19155 Alpha virt. eigenvalues -- 0.19537 0.19902 0.20118 0.20339 0.20861 Alpha virt. eigenvalues -- 0.21131 0.21526 0.21904 0.22401 0.22572 Alpha virt. eigenvalues -- 0.22916 0.23193 0.23528 0.23804 0.24048 Alpha virt. eigenvalues -- 0.24449 0.25354 0.25531 0.25869 0.26201 Alpha virt. eigenvalues -- 0.26456 0.26761 0.27232 0.27652 0.27927 Alpha virt. eigenvalues -- 0.28129 0.29346 0.29521 0.29601 0.30609 Alpha virt. eigenvalues -- 0.30846 0.31183 0.31475 0.32488 0.32863 Alpha virt. eigenvalues -- 0.33878 0.34367 0.34994 0.35887 0.36864 Alpha virt. eigenvalues -- 0.37425 0.38032 0.38590 0.38866 0.40207 Alpha virt. eigenvalues -- 0.40807 0.41374 0.41932 0.43125 0.43382 Alpha virt. eigenvalues -- 0.44013 0.45107 0.46343 0.46669 0.47397 Alpha virt. eigenvalues -- 0.48533 0.49940 0.50470 0.50645 0.50937 Alpha virt. eigenvalues -- 0.51836 0.52894 0.53426 0.54560 0.54954 Alpha virt. eigenvalues -- 0.56134 0.56659 0.57402 0.57756 0.58189 Alpha virt. eigenvalues -- 0.58676 0.59058 0.59873 0.60406 0.60836 Alpha virt. eigenvalues -- 0.61734 0.62228 0.62486 0.62650 0.63965 Alpha virt. eigenvalues -- 0.64733 0.65308 0.65630 0.66004 0.66761 Alpha virt. eigenvalues -- 0.67432 0.67589 0.69010 0.69271 0.69628 Alpha virt. eigenvalues -- 0.70254 0.70736 0.71359 0.72288 0.72909 Alpha virt. eigenvalues -- 0.73748 0.74265 0.74675 0.75012 0.75906 Alpha virt. eigenvalues -- 0.76091 0.76378 0.77275 0.77833 0.78671 Alpha virt. eigenvalues -- 0.79372 0.80177 0.80538 0.82998 0.83987 Alpha virt. eigenvalues -- 0.84128 0.84955 0.85434 0.85732 0.86521 Alpha virt. eigenvalues -- 0.87075 0.90040 0.91502 0.92273 0.93296 Alpha virt. eigenvalues -- 0.94622 0.94828 0.95051 0.96377 0.97552 Alpha virt. eigenvalues -- 0.98591 1.00435 1.01010 1.01495 1.02558 Alpha virt. eigenvalues -- 1.03780 1.04868 1.05496 1.06303 1.06726 Alpha virt. eigenvalues -- 1.08630 1.09630 1.10136 1.10980 1.11538 Alpha virt. eigenvalues -- 1.13120 1.13764 1.14942 1.15885 1.17034 Alpha virt. eigenvalues -- 1.18177 1.19351 1.20235 1.21609 1.22864 Alpha virt. eigenvalues -- 1.23229 1.24123 1.25162 1.26227 1.27606 Alpha virt. eigenvalues -- 1.28522 1.29239 1.29580 1.29954 1.30450 Alpha virt. eigenvalues -- 1.31478 1.32257 1.33028 1.33311 1.33975 Alpha virt. eigenvalues -- 1.34809 1.36428 1.36496 1.37680 1.39064 Alpha virt. eigenvalues -- 1.39785 1.40483 1.42470 1.43524 1.45432 Alpha virt. eigenvalues -- 1.46516 1.47197 1.48064 1.48753 1.49834 Alpha virt. eigenvalues -- 1.50477 1.51801 1.52731 1.53971 1.55616 Alpha virt. eigenvalues -- 1.57186 1.58365 1.60750 1.61958 1.63543 Alpha virt. eigenvalues -- 1.65463 1.68119 1.68628 1.70760 1.74284 Alpha virt. eigenvalues -- 1.75542 1.77495 1.78396 1.79565 1.80622 Alpha virt. eigenvalues -- 1.81285 1.82074 1.82768 1.86240 1.86810 Alpha virt. eigenvalues -- 1.88810 1.90059 1.91316 1.93717 1.95214 Alpha virt. eigenvalues -- 1.95945 1.96537 2.00388 2.02323 2.03227 Alpha virt. eigenvalues -- 2.06041 2.07775 2.08586 2.10678 2.12357 Alpha virt. eigenvalues -- 2.16010 2.18653 2.18952 2.20288 2.21905 Alpha virt. eigenvalues -- 2.23847 2.26691 2.26942 2.28058 2.29618 Alpha virt. eigenvalues -- 2.29839 2.30492 2.31794 2.33717 2.34880 Alpha virt. eigenvalues -- 2.37211 2.37588 2.39310 2.39794 2.40898 Alpha virt. eigenvalues -- 2.42365 2.42679 2.43477 2.44782 2.46141 Alpha virt. eigenvalues -- 2.46826 2.47691 2.48497 2.50098 2.51834 Alpha virt. eigenvalues -- 2.55055 2.57328 2.58468 2.61467 2.66978 Alpha virt. eigenvalues -- 2.67590 2.69621 2.71491 2.72113 2.73026 Alpha virt. eigenvalues -- 2.74239 2.74761 2.79105 2.81265 2.81418 Alpha virt. eigenvalues -- 2.82547 2.84530 2.85386 2.86523 2.88762 Alpha virt. eigenvalues -- 2.90444 2.91057 2.92701 2.93295 2.94596 Alpha virt. eigenvalues -- 2.95788 2.97031 3.00195 3.00594 3.00923 Alpha virt. eigenvalues -- 3.03809 3.07366 3.08315 3.10195 3.12695 Alpha virt. eigenvalues -- 3.13544 3.15255 3.17618 3.19820 3.22006 Alpha virt. eigenvalues -- 3.23332 3.26351 3.27548 3.28005 3.29675 Alpha virt. eigenvalues -- 3.30325 3.32755 3.33611 3.34103 3.34565 Alpha virt. eigenvalues -- 3.35714 3.37487 3.39276 3.39956 3.41817 Alpha virt. eigenvalues -- 3.42018 3.43508 3.45271 3.46021 3.46370 Alpha virt. eigenvalues -- 3.47896 3.48498 3.50050 3.51462 3.51986 Alpha virt. eigenvalues -- 3.53794 3.53881 3.54999 3.55445 3.57528 Alpha virt. eigenvalues -- 3.57851 3.58859 3.60093 3.60843 3.61553 Alpha virt. eigenvalues -- 3.63266 3.63590 3.64576 3.65046 3.66300 Alpha virt. eigenvalues -- 3.67997 3.68816 3.70815 3.71231 3.73205 Alpha virt. eigenvalues -- 3.73605 3.74904 3.76554 3.77731 3.78808 Alpha virt. eigenvalues -- 3.80064 3.80688 3.82603 3.82717 3.84804 Alpha virt. eigenvalues -- 3.85996 3.87497 3.89202 3.92792 3.92850 Alpha virt. eigenvalues -- 3.96886 3.97749 4.00297 4.05205 4.05590 Alpha virt. eigenvalues -- 4.11678 4.14801 4.16972 4.19994 4.22661 Alpha virt. eigenvalues -- 4.23392 4.24823 4.25337 4.25850 4.26611 Alpha virt. eigenvalues -- 4.27615 4.30932 4.32931 4.34035 4.42235 Alpha virt. eigenvalues -- 4.43139 4.49981 4.52669 4.58141 4.64145 Alpha virt. eigenvalues -- 4.64701 4.78704 4.89863 4.97255 5.05014 Alpha virt. eigenvalues -- 5.21084 5.24041 5.31999 5.57952 5.92201 Alpha virt. eigenvalues -- 6.74459 6.80847 6.91803 6.93025 7.01914 Alpha virt. eigenvalues -- 7.04722 7.17045 7.31352 7.32900 7.45246 Alpha virt. eigenvalues -- 23.71569 23.82646 23.88709 23.89934 23.96059 Alpha virt. eigenvalues -- 23.98423 24.00167 24.04266 24.06938 24.09767 Alpha virt. eigenvalues -- 24.15072 24.17149 24.24830 49.90664 49.99996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.663585 -0.075617 0.356541 -0.290049 -0.209695 -0.024413 2 C -0.075617 5.455157 -0.343521 0.413026 0.128517 0.030529 3 C 0.356541 -0.343521 8.471450 -2.346201 0.597020 -0.100195 4 C -0.290049 0.413026 -2.346201 9.037742 -0.452212 -0.508863 5 C -0.209695 0.128517 0.597020 -0.452212 7.420974 1.311633 6 C -0.024413 0.030529 -0.100195 -0.508863 1.311633 6.758148 7 C -0.036481 -0.069457 -0.313248 -1.004961 -0.368719 0.695354 8 C 0.012073 -0.101083 0.142130 -0.471142 -1.006701 -1.191998 9 C 0.040678 -0.223532 -0.305847 0.596204 -0.787947 -0.537503 10 H -0.001351 -0.001641 -0.007506 -0.045890 0.036049 -0.002117 11 H 0.000075 0.000442 0.002685 0.001258 -0.001052 0.024139 12 C -0.002043 -0.001671 0.030643 0.083219 -0.214003 -0.405291 13 C -0.000166 -0.001669 0.000729 -0.021197 0.000736 0.019466 14 H 0.000000 -0.000003 -0.000115 -0.000478 -0.001492 -0.001207 15 H 0.000011 0.000270 -0.000045 0.002588 0.006055 0.007071 16 H -0.000009 -0.000285 0.000050 0.005194 0.012433 0.039184 17 C -0.000195 -0.001748 -0.020556 -0.083983 -0.006577 -0.002375 18 O 0.000001 0.000045 -0.000201 -0.002142 0.001599 0.007417 19 H 0.000000 0.000004 -0.000021 -0.000021 0.000401 -0.000281 20 O 0.000033 0.000796 -0.001221 0.010743 0.020628 -0.005520 21 H 0.000008 0.000217 -0.001013 -0.001058 0.009614 0.001542 22 H -0.000310 -0.000915 -0.001622 0.008283 -0.036111 0.381936 23 H 0.010483 -0.003350 0.022875 -0.044856 0.399447 -0.063600 24 H -0.002220 -0.028017 0.442988 -0.078795 0.037430 0.006484 25 H 0.023664 -0.074117 0.530081 -0.155150 -0.030616 -0.012588 26 C -0.116584 0.261722 -0.295354 0.187461 -0.054993 0.024502 27 H -0.007730 -0.037722 -0.090107 0.099699 -0.009904 0.001666 28 H 0.030071 -0.021184 0.009054 -0.023829 -0.030237 -0.003691 29 H -0.021834 -0.050233 0.020165 0.024047 -0.013483 -0.000137 30 H 0.013962 0.418692 0.022148 -0.096874 0.007908 -0.006106 31 H 0.387821 -0.028814 0.005160 0.033091 -0.010048 -0.001510 32 H 0.379971 0.014384 0.017190 -0.034836 0.013664 -0.000314 33 H 0.449678 -0.075705 -0.006102 -0.018480 0.002957 0.001090 7 8 9 10 11 12 1 C -0.036481 0.012073 0.040678 -0.001351 0.000075 -0.002043 2 C -0.069457 -0.101083 -0.223532 -0.001641 0.000442 -0.001671 3 C -0.313248 0.142130 -0.305847 -0.007506 0.002685 0.030643 4 C -1.004961 -0.471142 0.596204 -0.045890 0.001258 0.083219 5 C -0.368719 -1.006701 -0.787947 0.036049 -0.001052 -0.214003 6 C 0.695354 -1.191998 -0.537503 -0.002117 0.024139 -0.405291 7 C 8.792824 -0.842487 -0.393562 0.007446 0.039161 -1.687138 8 C -0.842487 7.912828 1.013687 -0.056062 0.454986 1.246683 9 C -0.393562 1.013687 6.339035 0.397752 -0.096122 0.008881 10 H 0.007446 -0.056062 0.397752 0.586657 -0.005296 0.002552 11 H 0.039161 0.454986 -0.096122 -0.005296 0.549370 -0.012043 12 C -1.687138 1.246683 0.008881 0.002552 -0.012043 7.160988 13 C -0.061961 0.025075 0.030362 0.000296 -0.008405 0.045437 14 H 0.020480 0.002455 0.000681 -0.000001 -0.000072 -0.021029 15 H 0.001636 -0.004994 -0.002054 0.000005 0.000392 -0.053199 16 H -0.085641 -0.005024 -0.003768 0.000000 0.000129 0.006176 17 C 0.481193 -0.330040 0.042083 -0.000313 -0.005105 -0.406304 18 O -0.036946 -0.043926 -0.003585 0.000003 -0.003335 0.059112 19 H 0.025803 -0.007482 -0.001517 0.000000 0.000969 -0.057331 20 O -0.036144 -0.097009 -0.048415 0.000607 -0.097056 0.080653 21 H -0.076786 -0.007738 -0.007400 0.000021 -0.000370 0.481277 22 H -0.057046 0.018136 -0.001402 0.000106 -0.000480 0.020386 23 H 0.012765 0.000228 0.028326 -0.000473 0.000099 -0.002404 24 H -0.002289 -0.017812 -0.055016 0.002051 0.000006 0.000224 25 H 0.001890 0.023315 0.044393 0.001834 -0.000015 -0.000870 26 C -0.013597 -0.008637 0.031744 0.000782 -0.000060 -0.002714 27 H -0.009412 -0.005473 -0.013095 -0.000011 0.000004 0.002207 28 H -0.003676 0.000678 0.005846 -0.000022 0.000001 -0.000208 29 H 0.000933 0.001018 0.003850 0.000000 0.000000 -0.000078 30 H -0.005501 0.000905 0.008022 0.000007 0.000001 -0.000634 31 H 0.000190 0.000330 0.002877 0.000000 0.000000 0.000016 32 H -0.000253 -0.000639 -0.004678 0.000001 0.000000 -0.000010 33 H 0.000002 -0.000219 -0.000495 0.000004 0.000000 -0.000004 13 14 15 16 17 18 1 C -0.000166 0.000000 0.000011 -0.000009 -0.000195 0.000001 2 C -0.001669 -0.000003 0.000270 -0.000285 -0.001748 0.000045 3 C 0.000729 -0.000115 -0.000045 0.000050 -0.020556 -0.000201 4 C -0.021197 -0.000478 0.002588 0.005194 -0.083983 -0.002142 5 C 0.000736 -0.001492 0.006055 0.012433 -0.006577 0.001599 6 C 0.019466 -0.001207 0.007071 0.039184 -0.002375 0.007417 7 C -0.061961 0.020480 0.001636 -0.085641 0.481193 -0.036946 8 C 0.025075 0.002455 -0.004994 -0.005024 -0.330040 -0.043926 9 C 0.030362 0.000681 -0.002054 -0.003768 0.042083 -0.003585 10 H 0.000296 -0.000001 0.000005 0.000000 -0.000313 0.000003 11 H -0.008405 -0.000072 0.000392 0.000129 -0.005105 -0.003335 12 C 0.045437 -0.021029 -0.053199 0.006176 -0.406304 0.059112 13 C 5.343705 0.402045 0.426264 0.403190 -0.018438 -0.022146 14 H 0.402045 0.533510 -0.027130 -0.027376 -0.024569 0.000703 15 H 0.426264 -0.027130 0.528244 -0.025026 -0.004048 0.001576 16 H 0.403190 -0.027376 -0.025026 0.556245 0.001321 -0.000558 17 C -0.018438 -0.024569 -0.004048 0.001321 5.227363 0.269327 18 O -0.022146 0.000703 0.001576 -0.000558 0.269327 8.058158 19 H 0.004776 -0.000108 -0.000020 0.000029 0.025515 0.234184 20 O -0.023971 0.000118 -0.000307 -0.000727 0.279031 -0.071436 21 H -0.052506 -0.004408 0.006538 -0.006908 -0.051561 -0.003468 22 H -0.004386 -0.000356 0.000344 0.002349 -0.000572 0.000053 23 H 0.000023 0.000000 0.000008 0.000033 0.000401 -0.000001 24 H 0.000011 0.000000 0.000000 0.000000 -0.000072 0.000000 25 H -0.000007 0.000000 0.000001 0.000000 0.000083 0.000000 26 C -0.000867 0.000014 0.000002 0.000101 0.000392 0.000010 27 H -0.000610 0.000001 0.000008 0.000021 0.000027 0.000000 28 H -0.000013 0.000000 0.000000 0.000000 0.000006 0.000000 29 H 0.000013 0.000000 0.000000 0.000000 0.000005 0.000000 30 H -0.000016 0.000000 0.000000 0.000001 0.000009 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000033 0.000008 -0.000310 0.010483 -0.002220 2 C 0.000004 0.000796 0.000217 -0.000915 -0.003350 -0.028017 3 C -0.000021 -0.001221 -0.001013 -0.001622 0.022875 0.442988 4 C -0.000021 0.010743 -0.001058 0.008283 -0.044856 -0.078795 5 C 0.000401 0.020628 0.009614 -0.036111 0.399447 0.037430 6 C -0.000281 -0.005520 0.001542 0.381936 -0.063600 0.006484 7 C 0.025803 -0.036144 -0.076786 -0.057046 0.012765 -0.002289 8 C -0.007482 -0.097009 -0.007738 0.018136 0.000228 -0.017812 9 C -0.001517 -0.048415 -0.007400 -0.001402 0.028326 -0.055016 10 H 0.000000 0.000607 0.000021 0.000106 -0.000473 0.002051 11 H 0.000969 -0.097056 -0.000370 -0.000480 0.000099 0.000006 12 C -0.057331 0.080653 0.481277 0.020386 -0.002404 0.000224 13 C 0.004776 -0.023971 -0.052506 -0.004386 0.000023 0.000011 14 H -0.000108 0.000118 -0.004408 -0.000356 0.000000 0.000000 15 H -0.000020 -0.000307 0.006538 0.000344 0.000008 0.000000 16 H 0.000029 -0.000727 -0.006908 0.002349 0.000033 0.000000 17 C 0.025515 0.279031 -0.051561 -0.000572 0.000401 -0.000072 18 O 0.234184 -0.071436 -0.003468 0.000053 -0.000001 0.000000 19 H 0.445955 0.020133 -0.000009 0.000001 0.000000 0.000000 20 O 0.020133 8.382395 0.000265 0.000324 -0.000021 -0.000006 21 H -0.000009 0.000265 0.576757 0.001486 0.000016 -0.000001 22 H 0.000001 0.000324 0.001486 0.593812 -0.004768 0.000020 23 H 0.000000 -0.000021 0.000016 -0.004768 0.607396 -0.000340 24 H 0.000000 -0.000006 -0.000001 0.000020 -0.000340 0.599642 25 H 0.000000 0.000004 0.000001 0.000023 -0.000262 -0.045217 26 C 0.000000 0.000079 0.000131 0.001131 -0.062100 0.017664 27 H 0.000000 -0.000005 0.000001 -0.000236 -0.016598 0.000055 28 H 0.000000 0.000000 0.000000 -0.000014 0.002008 0.000034 29 H 0.000000 0.000000 0.000000 -0.000011 0.004316 -0.000322 30 H 0.000000 0.000000 0.000001 0.000025 -0.003712 -0.008113 31 H 0.000000 0.000000 0.000000 0.000000 0.000109 -0.000078 32 H 0.000000 0.000000 0.000000 0.000000 -0.000090 -0.000587 33 H 0.000000 0.000000 0.000000 0.000000 0.000090 0.004540 25 26 27 28 29 30 1 C 0.023664 -0.116584 -0.007730 0.030071 -0.021834 0.013962 2 C -0.074117 0.261722 -0.037722 -0.021184 -0.050233 0.418692 3 C 0.530081 -0.295354 -0.090107 0.009054 0.020165 0.022148 4 C -0.155150 0.187461 0.099699 -0.023829 0.024047 -0.096874 5 C -0.030616 -0.054993 -0.009904 -0.030237 -0.013483 0.007908 6 C -0.012588 0.024502 0.001666 -0.003691 -0.000137 -0.006106 7 C 0.001890 -0.013597 -0.009412 -0.003676 0.000933 -0.005501 8 C 0.023315 -0.008637 -0.005473 0.000678 0.001018 0.000905 9 C 0.044393 0.031744 -0.013095 0.005846 0.003850 0.008022 10 H 0.001834 0.000782 -0.000011 -0.000022 0.000000 0.000007 11 H -0.000015 -0.000060 0.000004 0.000001 0.000000 0.000001 12 C -0.000870 -0.002714 0.002207 -0.000208 -0.000078 -0.000634 13 C -0.000007 -0.000867 -0.000610 -0.000013 0.000013 -0.000016 14 H 0.000000 0.000014 0.000001 0.000000 0.000000 0.000000 15 H 0.000001 0.000002 0.000008 0.000000 0.000000 0.000000 16 H 0.000000 0.000101 0.000021 0.000000 0.000000 0.000001 17 C 0.000083 0.000392 0.000027 0.000006 0.000005 0.000009 18 O 0.000000 0.000010 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000004 0.000079 -0.000005 0.000000 0.000000 0.000000 21 H 0.000001 0.000131 0.000001 0.000000 0.000000 0.000001 22 H 0.000023 0.001131 -0.000236 -0.000014 -0.000011 0.000025 23 H -0.000262 -0.062100 -0.016598 0.002008 0.004316 -0.003712 24 H -0.045217 0.017664 0.000055 0.000034 -0.000322 -0.008113 25 H 0.577540 -0.025039 -0.000408 0.001909 -0.000351 0.007909 26 C -0.025039 5.323687 0.446353 0.415140 0.405383 -0.053038 27 H -0.000408 0.446353 0.573612 -0.025768 -0.027702 -0.004389 28 H 0.001909 0.415140 -0.025768 0.552956 -0.029612 0.006489 29 H -0.000351 0.405383 -0.027702 -0.029612 0.579232 -0.006915 30 H 0.007909 -0.053038 -0.004389 0.006489 -0.006915 0.620868 31 H -0.000287 -0.016683 0.000166 -0.000322 0.004131 -0.006209 32 H 0.002904 -0.016066 -0.000197 0.003218 -0.000149 0.008232 33 H -0.000724 0.021592 -0.000438 -0.000323 0.000074 -0.008001 31 32 33 1 C 0.387821 0.379971 0.449678 2 C -0.028814 0.014384 -0.075705 3 C 0.005160 0.017190 -0.006102 4 C 0.033091 -0.034836 -0.018480 5 C -0.010048 0.013664 0.002957 6 C -0.001510 -0.000314 0.001090 7 C 0.000190 -0.000253 0.000002 8 C 0.000330 -0.000639 -0.000219 9 C 0.002877 -0.004678 -0.000495 10 H 0.000000 0.000001 0.000004 11 H 0.000000 0.000000 0.000000 12 C 0.000016 -0.000010 -0.000004 13 C 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 C 0.000000 -0.000002 0.000000 18 O 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000109 -0.000090 0.000090 24 H -0.000078 -0.000587 0.004540 25 H -0.000287 0.002904 -0.000724 26 C -0.016683 -0.016066 0.021592 27 H 0.000166 -0.000197 -0.000438 28 H -0.000322 0.003218 -0.000323 29 H 0.004131 -0.000149 0.000074 30 H -0.006209 0.008232 -0.008001 31 H 0.573674 -0.031021 -0.026320 32 H -0.031021 0.564531 -0.033501 33 H -0.026320 -0.033501 0.575095 Mulliken charges: 1 1 C -0.579957 2 C 0.416480 3 C -0.838034 4 C 1.178463 5 C -0.773278 6 C -0.442453 7 C 1.025628 8 C -0.656060 9 C -0.108482 10 H 0.084511 11 H 0.155694 12 C -0.361481 13 C -0.485773 14 H 0.148337 15 H 0.135810 16 H 0.128868 17 C 0.629701 18 O -0.444445 19 H 0.309019 20 O -0.413972 21 H 0.135354 22 H 0.079814 23 H 0.113954 24 H 0.127737 25 H 0.130099 26 C -0.472158 27 H 0.125987 28 H 0.111488 29 H 0.107663 30 H 0.084329 31 H 0.113723 32 H 0.118245 33 H 0.115188 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.232800 2 C 0.500810 3 C -0.580198 4 C 1.178463 5 C -0.659324 6 C -0.362639 7 C 1.025628 8 C -0.500366 9 C -0.023971 12 C -0.226127 13 C -0.072757 17 C 0.629701 18 O -0.135426 20 O -0.413972 26 C -0.127020 Electronic spatial extent (au): = 4892.5525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0896 Y= 1.1373 Z= -0.2185 Tot= 1.5901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.9425 YY= -90.6384 ZZ= -94.4833 XY= 0.1609 XZ= -1.0123 YZ= -1.8554 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0789 YY= -1.6170 ZZ= -5.4619 XY= 0.1609 XZ= -1.0123 YZ= -1.8554 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -116.6088 YYY= -0.7399 ZZZ= 2.4015 XYY= -12.1696 XXY= -29.1014 XXZ= 4.7416 XZZ= -11.5240 YZZ= -1.7049 YYZ= -2.9658 XYZ= -2.1866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5174.7495 YYYY= -806.3460 ZZZZ= -230.6323 XXXY= 276.0819 XXXZ= -76.8244 YYYX= 3.7167 YYYZ= -13.6106 ZZZX= 2.3740 ZZZY= -2.6506 XXYY= -1033.8803 XXZZ= -966.1809 YYZZ= -178.4286 XXYZ= -14.7005 YYXZ= -4.3492 ZZXY= -2.6561 N-N= 9.650106298108D+02 E-N=-3.458969605433D+03 KE= 6.533985778304D+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 -0.003570512 -0.005269672 0.011987374 2 6 0.010219174 0.017092884 -0.014956973 3 6 -0.020118188 -0.005481959 0.022785760 4 6 0.009133715 -0.001026618 0.004529616 5 6 0.024036188 -0.015468484 0.034271960 6 6 0.021993172 -0.001575185 -0.013144649 7 6 0.009755889 -0.004084964 -0.014825611 8 6 -0.026308842 -0.000295786 -0.063673706 9 6 -0.036900722 0.001255083 0.016052581 10 1 -0.003539002 -0.000125393 0.001951718 11 1 -0.024125612 -0.000371018 -0.039090368 12 6 0.011642486 0.010875067 -0.000299775 13 6 0.001345074 -0.003670380 0.008113959 14 1 -0.002039318 0.002970871 0.000846919 15 1 -0.001947334 0.001351717 0.000260025 16 1 0.001081534 0.001654267 0.000918428 17 6 0.099770393 -0.005976594 -0.014094744 18 8 0.007957714 -0.000027366 -0.032066027 19 1 -0.052076517 0.000169635 -0.041568923 20 8 -0.036335630 0.001167294 0.157994022 21 1 0.001705137 -0.002132210 0.004415993 22 1 0.002737013 -0.000929427 -0.003080057 23 1 0.012498696 -0.017199164 0.021516952 24 1 0.004123820 -0.000097905 -0.001397185 25 1 0.002974798 0.000510627 -0.002175284 26 6 -0.003560862 -0.000365791 -0.009935154 27 1 -0.006268031 0.023182945 -0.020413716 28 1 -0.001250085 0.003118388 -0.001060462 29 1 -0.002701254 0.003611919 -0.000830045 30 1 -0.000414226 -0.003062739 -0.000513422 31 1 -0.000029592 0.000095549 -0.004667341 32 1 0.000036738 0.000347454 -0.003291439 33 1 0.000174187 -0.000243044 -0.004560424 ------------------------------------------------------------------- Cartesian Forces: Max 0.157994022 RMS 0.024183065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.201498029 RMS 0.041134211 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=-4.37658747D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.17713223 RMS(Int)= 0.00858071 Iteration 2 RMS(Cart)= 0.01509424 RMS(Int)= 0.00026809 Iteration 3 RMS(Cart)= 0.00015982 RMS(Int)= 0.00026304 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00026304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00053 0.00000 0.00030 0.00030 2.91048 R2 2.05980 0.00159 0.00000 0.00083 0.00083 2.06063 R3 2.05980 0.00139 0.00000 0.00073 0.00073 2.06053 R4 2.05980 0.00180 0.00000 0.00094 0.00094 2.06074 R5 2.91018 0.02306 0.00000 0.01306 0.01306 2.92324 R6 2.91018 0.01989 0.00000 0.01126 0.01126 2.92144 R7 2.05980 0.00253 0.00000 0.00132 0.00132 2.06112 R8 2.91018 0.02901 0.00000 0.01643 0.01643 2.92661 R9 2.05980 0.00249 0.00000 0.00130 0.00130 2.06110 R10 2.05980 0.00254 0.00000 0.00132 0.00132 2.06112 R11 2.69191 -0.03000 0.00000 -0.01456 -0.01458 2.67734 R12 2.69191 -0.03446 0.00000 -0.01660 -0.01663 2.67528 R13 2.69191 -0.02929 0.00000 -0.01410 -0.01409 2.67782 R14 2.05980 -0.02158 0.00000 -0.01124 -0.01124 2.04856 R15 2.69191 -0.01635 0.00000 -0.00770 -0.00767 2.68424 R16 2.05980 -0.00391 0.00000 -0.00204 -0.00204 2.05776 R17 2.69191 -0.00387 0.00000 -0.00165 -0.00163 2.69029 R18 2.91018 0.08451 0.00000 0.04785 0.04785 2.95803 R19 2.69191 -0.02002 0.00000 -0.00949 -0.00950 2.68242 R20 2.05980 -0.04044 0.00000 -0.02106 -0.02106 2.03874 R21 2.05980 -0.00404 0.00000 -0.00210 -0.00210 2.05770 R22 2.91018 0.00599 0.00000 0.00339 0.00339 2.91357 R23 2.91018 0.04165 0.00000 0.02358 0.02358 2.93376 R24 2.05980 0.00241 0.00000 0.00125 0.00125 2.06106 R25 2.05980 0.00085 0.00000 0.00044 0.00044 2.06024 R26 2.05980 0.00011 0.00000 0.00005 0.00005 2.05986 R27 2.05980 -0.00133 0.00000 -0.00069 -0.00069 2.05911 R28 2.83459 -0.08046 0.00000 -0.04325 -0.04325 2.79134 R29 2.40940 -0.13028 0.00000 -0.04503 -0.04503 2.36437 R30 1.98421 -0.06295 0.00000 -0.03080 -0.03080 1.95341 R31 2.05980 -0.02041 0.00000 -0.01063 -0.01063 2.04917 R32 2.05980 0.00231 0.00000 0.00120 0.00120 2.06101 R33 2.05980 0.00282 0.00000 0.00147 0.00147 2.06127 A1 1.91063 0.00490 0.00000 0.00336 0.00336 1.91399 A2 1.91063 0.00241 0.00000 0.00163 0.00163 1.91226 A3 1.91063 0.00462 0.00000 0.00317 0.00317 1.91380 A4 1.91063 -0.00386 0.00000 -0.00267 -0.00267 1.90796 A5 1.91063 -0.00441 0.00000 -0.00298 -0.00298 1.90765 A6 1.91063 -0.00366 0.00000 -0.00252 -0.00253 1.90811 A7 1.91063 -0.00597 0.00000 -0.00494 -0.00478 1.90585 A8 1.91063 -0.03332 0.00000 -0.02333 -0.02325 1.88738 A9 1.91063 0.00477 0.00000 0.00156 0.00157 1.91220 A10 1.91063 0.03294 0.00000 0.02282 0.02271 1.93335 A11 1.91063 -0.00955 0.00000 -0.00562 -0.00580 1.90483 A12 1.91063 0.01113 0.00000 0.00951 0.00942 1.92006 A13 1.91063 0.13067 0.00000 0.08239 0.08256 1.99319 A14 1.91063 -0.01552 0.00000 -0.00741 -0.00700 1.90363 A15 1.91063 -0.05268 0.00000 -0.03366 -0.03399 1.87665 A16 1.91063 -0.06190 0.00000 -0.04096 -0.04121 1.86943 A17 1.91063 -0.01593 0.00000 -0.00647 -0.00626 1.90437 A18 1.91063 0.01536 0.00000 0.00611 0.00552 1.91615 A19 2.09440 0.08424 0.00000 0.05057 0.05059 2.14498 A20 2.09440 -0.04351 0.00000 -0.02546 -0.02545 2.06895 A21 2.09440 -0.04073 0.00000 -0.02511 -0.02518 2.06922 A22 2.09440 0.01118 0.00000 0.00610 0.00608 2.10047 A23 2.09440 0.00717 0.00000 0.00569 0.00569 2.10009 A24 2.09440 -0.01835 0.00000 -0.01179 -0.01179 2.08261 A25 2.09440 0.04286 0.00000 0.02625 0.02629 2.12068 A26 2.09440 -0.02276 0.00000 -0.01404 -0.01406 2.08034 A27 2.09440 -0.02009 0.00000 -0.01221 -0.01223 2.08217 A28 2.09440 -0.06166 0.00000 -0.03673 -0.03668 2.05772 A29 2.09440 -0.13984 0.00000 -0.08322 -0.08325 2.01115 A30 2.09440 0.20150 0.00000 0.11995 0.11992 2.21432 A31 2.09440 0.01503 0.00000 0.00928 0.00929 2.10369 A32 2.09440 0.01493 0.00000 0.01073 0.01073 2.10512 A33 2.09440 -0.02996 0.00000 -0.02001 -0.02002 2.07438 A34 2.09440 0.03332 0.00000 0.02022 0.02018 2.11458 A35 2.09440 -0.01674 0.00000 -0.01017 -0.01015 2.08424 A36 2.09440 -0.01657 0.00000 -0.01005 -0.01003 2.08436 A37 1.91063 -0.06735 0.00000 -0.04299 -0.04187 1.86876 A38 1.91063 0.18382 0.00000 0.12900 0.12902 2.03966 A39 1.91063 -0.03870 0.00000 -0.02706 -0.02749 1.88315 A40 1.91063 -0.07762 0.00000 -0.05006 -0.04921 1.86142 A41 1.91063 0.03894 0.00000 0.01923 0.01771 1.92834 A42 1.91063 -0.03909 0.00000 -0.02812 -0.02868 1.88195 A43 1.91063 0.00471 0.00000 0.00328 0.00327 1.91391 A44 1.91063 0.00202 0.00000 0.00137 0.00137 1.91200 A45 1.91063 0.00097 0.00000 0.00062 0.00062 1.91126 A46 1.91063 -0.00267 0.00000 -0.00175 -0.00175 1.90888 A47 1.91063 -0.00269 0.00000 -0.00183 -0.00183 1.90881 A48 1.91063 -0.00233 0.00000 -0.00169 -0.00169 1.90894 A49 2.09440 -0.10511 0.00000 -0.06256 -0.06256 2.03183 A50 2.09440 0.16878 0.00000 0.10046 0.10046 2.19485 A51 2.09440 -0.06367 0.00000 -0.03790 -0.03790 2.05650 A52 2.09440 -0.04333 0.00000 -0.02968 -0.02968 2.06472 A53 1.91063 0.03479 0.00000 0.02417 0.02413 1.93477 A54 1.91063 -0.00450 0.00000 -0.00339 -0.00340 1.90723 A55 1.91063 -0.00089 0.00000 -0.00065 -0.00068 1.90995 A56 1.91063 -0.01446 0.00000 -0.00982 -0.00983 1.90080 A57 1.91063 -0.01159 0.00000 -0.00733 -0.00739 1.90324 A58 1.91063 -0.00335 0.00000 -0.00298 -0.00299 1.90765 D1 3.14159 -0.00936 0.00000 -0.00636 -0.00641 3.13518 D2 -1.04720 0.00692 0.00000 0.00428 0.00430 -1.04290 D3 1.04720 0.00307 0.00000 0.00260 0.00264 1.04983 D4 -1.04720 -0.00961 0.00000 -0.00656 -0.00662 -1.05382 D5 1.04720 0.00667 0.00000 0.00407 0.00409 1.05129 D6 3.14159 0.00282 0.00000 0.00239 0.00243 -3.13917 D7 1.04720 -0.00979 0.00000 -0.00671 -0.00677 1.04043 D8 3.14159 0.00649 0.00000 0.00393 0.00394 -3.13765 D9 -1.04720 0.00265 0.00000 0.00224 0.00228 -1.04492 D10 3.14159 0.02131 0.00000 0.02018 0.01982 -3.12177 D11 -1.04720 0.01601 0.00000 0.01593 0.01598 -1.03122 D12 1.04720 -0.00694 0.00000 -0.00174 -0.00151 1.04569 D13 1.04720 0.04560 0.00000 0.03781 0.03747 1.08466 D14 3.14159 0.04030 0.00000 0.03356 0.03362 -3.10797 D15 -1.04720 0.01735 0.00000 0.01589 0.01613 -1.03106 D16 -1.04720 0.01765 0.00000 0.01562 0.01533 -1.03187 D17 1.04720 0.01235 0.00000 0.01137 0.01149 1.05868 D18 3.14159 -0.01060 0.00000 -0.00630 -0.00600 3.13559 D19 3.14159 0.00315 0.00000 0.00273 0.00278 -3.13881 D20 -1.04720 0.00399 0.00000 0.00342 0.00346 -1.04374 D21 1.04720 -0.00341 0.00000 -0.00270 -0.00268 1.04452 D22 -1.04720 -0.00440 0.00000 -0.00364 -0.00375 -1.05094 D23 1.04720 -0.00356 0.00000 -0.00294 -0.00307 1.04413 D24 3.14159 -0.01096 0.00000 -0.00906 -0.00920 3.13239 D25 1.04720 0.01089 0.00000 0.00928 0.00939 1.05658 D26 3.14159 0.01173 0.00000 0.00998 0.01007 -3.13153 D27 -1.04720 0.00433 0.00000 0.00386 0.00393 -1.04327 D28 0.00000 0.02892 0.00000 0.02511 0.02460 0.02460 D29 -3.14159 0.01956 0.00000 0.01658 0.01596 -3.12563 D30 -2.09440 0.00582 0.00000 0.00881 0.00934 -2.08506 D31 1.04720 -0.00354 0.00000 0.00028 0.00070 1.04790 D32 2.09440 0.03467 0.00000 0.03038 0.03052 2.12492 D33 -1.04720 0.02530 0.00000 0.02184 0.02189 -1.02531 D34 3.14159 -0.00381 0.00000 -0.00349 -0.00362 3.13797 D35 0.00000 0.00336 0.00000 0.00295 0.00286 0.00286 D36 0.00000 0.00555 0.00000 0.00505 0.00501 0.00501 D37 3.14159 0.01272 0.00000 0.01148 0.01150 -3.13010 D38 3.14159 0.00303 0.00000 0.00279 0.00258 -3.13901 D39 0.00000 0.00498 0.00000 0.00454 0.00435 0.00435 D40 0.00000 -0.00633 0.00000 -0.00575 -0.00568 -0.00568 D41 3.14159 -0.00438 0.00000 -0.00399 -0.00390 3.13769 D42 0.00000 -0.00114 0.00000 -0.00104 -0.00110 -0.00110 D43 3.14159 0.00087 0.00000 0.00077 0.00072 -3.14087 D44 3.14159 -0.00830 0.00000 -0.00748 -0.00752 3.13407 D45 0.00000 -0.00629 0.00000 -0.00566 -0.00569 -0.00569 D46 0.00000 -0.00250 0.00000 -0.00227 -0.00222 -0.00222 D47 3.14159 -0.00055 0.00000 -0.00048 -0.00057 3.14102 D48 3.14159 -0.00451 0.00000 -0.00408 -0.00405 3.13754 D49 0.00000 -0.00256 0.00000 -0.00229 -0.00240 -0.00240 D50 0.00000 0.00172 0.00000 0.00157 0.00158 0.00158 D51 3.14159 0.00238 0.00000 0.00216 0.00217 -3.13942 D52 -3.14159 -0.00023 0.00000 -0.00022 -0.00028 3.14131 D53 0.00000 0.00042 0.00000 0.00037 0.00030 0.00030 D54 -1.04720 -0.00375 0.00000 0.00211 0.00146 -1.04574 D55 3.14159 0.02000 0.00000 0.01075 0.01115 -3.13044 D56 1.04720 -0.02100 0.00000 -0.01724 -0.01704 1.03016 D57 2.09440 -0.00179 0.00000 0.00390 0.00328 2.09768 D58 0.00000 0.02195 0.00000 0.01254 0.01298 0.01298 D59 -2.09440 -0.01905 0.00000 -0.01545 -0.01522 -2.10961 D60 0.00000 0.00269 0.00000 0.00244 0.00239 0.00239 D61 3.14159 0.00074 0.00000 0.00068 0.00062 -3.14097 D62 3.14159 0.00204 0.00000 0.00184 0.00182 -3.13977 D63 0.00000 0.00009 0.00000 0.00009 0.00005 0.00005 D64 3.14159 -0.06722 0.00000 -0.04970 -0.04998 3.09161 D65 -1.04720 -0.06637 0.00000 -0.04900 -0.04928 -1.09648 D66 1.04720 -0.06740 0.00000 -0.04986 -0.05014 0.99706 D67 -1.04720 0.06914 0.00000 0.05131 0.05160 -0.99560 D68 1.04720 0.06999 0.00000 0.05201 0.05230 1.09950 D69 3.14159 0.06895 0.00000 0.05116 0.05144 -3.09015 D70 1.04720 -0.00242 0.00000 -0.00201 -0.00202 1.04518 D71 3.14159 -0.00158 0.00000 -0.00131 -0.00131 3.14028 D72 -1.04720 -0.00261 0.00000 -0.00216 -0.00217 -1.04936 D73 3.14159 -0.01959 0.00000 -0.01101 -0.01156 3.13003 D74 0.00000 -0.01883 0.00000 -0.01031 -0.01085 -0.01085 D75 1.04720 -0.00214 0.00000 -0.00670 -0.00579 1.04140 D76 -2.09440 -0.00138 0.00000 -0.00599 -0.00508 -2.09947 D77 -1.04720 0.02164 0.00000 0.01763 0.01726 -1.02994 D78 2.09440 0.02240 0.00000 0.01833 0.01797 2.11237 D79 3.14159 0.00052 0.00000 0.00048 0.00046 -3.14113 D80 0.00000 -0.00024 0.00000 -0.00022 -0.00020 -0.00020 Item Value Threshold Converged? Maximum Force 0.201498 0.000450 NO RMS Force 0.041134 0.000300 NO Maximum Displacement 1.012703 0.001800 NO RMS Displacement 0.182646 0.001200 NO Predicted change in Energy=-1.674139D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021425 -0.000657 -0.076451 2 6 0 -0.092912 0.022357 1.461874 3 6 0 1.342616 0.008204 2.038059 4 6 0 1.405608 0.001247 3.585455 5 6 0 0.248472 -0.021937 4.402632 6 6 0 0.369114 -0.031682 5.814496 7 6 0 1.638855 -0.020036 6.451106 8 6 0 2.798090 -0.000896 5.624935 9 6 0 2.675698 0.008093 4.210776 10 1 0 3.574404 0.022154 3.596119 11 1 0 3.784330 0.006483 6.062198 12 6 0 1.600836 -0.032294 8.015918 13 6 0 0.834830 1.229918 8.459979 14 1 0 0.738972 1.237698 9.545962 15 1 0 1.378422 2.118407 8.138641 16 1 0 -0.157389 1.230640 8.009646 17 6 0 2.967930 -0.004680 8.751095 18 8 0 2.920180 -0.001231 10.227431 19 1 0 3.813849 0.017351 10.746608 20 8 0 4.092496 0.015375 8.203033 21 1 0 1.070228 -0.931499 8.331247 22 1 0 -0.532701 -0.050221 6.424527 23 1 0 -0.738233 -0.038468 3.953960 24 1 0 1.856698 -0.889301 1.691936 25 1 0 1.855495 0.895039 1.663750 26 6 0 -0.842820 1.304775 1.889703 27 1 0 -0.916092 1.366947 2.969810 28 1 0 -0.302567 2.177640 1.521295 29 1 0 -1.847337 1.296641 1.464641 30 1 0 -0.628986 -0.859122 1.815763 31 1 0 -1.030094 0.002570 -0.490738 32 1 0 0.516634 0.879288 -0.430184 33 1 0 0.500673 -0.899564 -0.405934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540157 0.000000 3 C 2.516315 1.546910 0.000000 4 C 3.930138 2.599154 1.548693 0.000000 5 C 4.487258 2.960838 2.605622 1.416786 0.000000 6 C 5.903959 4.377408 3.900099 2.458461 1.417042 7 C 6.735422 5.281406 4.423069 2.875207 2.475766 8 C 6.360461 5.068482 3.870939 2.469512 2.827547 9 C 5.065063 3.901520 2.549079 1.415698 2.434982 10 H 5.139872 4.243136 2.721879 2.168923 3.422606 11 H 7.222662 6.016331 4.706981 3.434036 3.906055 12 C 8.253434 6.769583 5.983571 4.434889 3.858087 13 C 8.667071 7.161869 6.556789 5.059289 4.286376 14 H 9.731524 8.217150 7.631818 6.123795 5.317999 15 H 8.598705 7.151046 6.455334 5.021415 4.451474 16 H 8.180437 6.658635 6.277278 4.850550 3.839821 17 C 9.319970 7.905835 6.907002 5.396733 5.128829 18 O 10.715551 9.268995 8.339941 6.812473 6.408334 19 H 11.482520 10.073187 9.052398 7.555264 7.277328 20 O 9.245240 7.934790 6.750466 5.342433 5.405641 21 H 8.529218 7.032141 6.368787 4.848199 4.115410 22 H 6.521240 4.982630 4.770883 3.438026 2.167738 23 H 4.093831 2.575001 2.828920 2.175645 1.084051 24 H 2.728411 2.164492 1.090686 2.140554 3.269034 25 H 2.711716 2.144438 1.090700 2.166612 3.305275 26 C 2.498920 1.545961 2.545434 3.103254 3.043993 27 H 3.456946 2.181609 2.795730 2.763050 2.310451 28 H 2.716028 2.166271 2.771304 3.451855 3.666590 29 H 2.718805 2.168367 3.487790 4.093598 3.842246 30 H 2.164848 1.090696 2.165384 2.830480 2.857044 31 H 1.090438 2.165963 3.467651 4.748473 5.057707 32 H 1.090384 2.164661 2.744678 4.205542 4.923436 33 H 1.090495 2.165869 2.739710 4.190650 4.894501 6 7 8 9 10 6 C 0.000000 7 C 1.420440 0.000000 8 C 2.436556 1.423639 0.000000 9 C 2.809596 2.468788 1.419474 0.000000 10 H 3.898458 3.449504 2.172392 1.088886 0.000000 11 H 3.424400 2.180600 1.078853 2.157970 2.475048 12 C 2.522578 1.565322 2.674173 3.954247 4.840718 13 C 2.967677 2.498882 3.661525 4.789298 5.711487 14 H 3.958783 3.459742 4.598753 5.807499 6.702078 15 H 3.323136 2.736519 3.581287 4.643756 5.463617 16 H 2.586377 2.686956 3.992290 4.894121 5.904739 17 C 3.921504 2.656431 3.130773 4.549733 5.190598 18 O 5.097339 3.987829 4.604115 6.021628 6.663547 19 H 6.016173 4.814908 5.221459 6.634198 7.154499 20 O 4.423900 3.015104 2.884846 4.236211 4.635959 21 H 2.763198 2.165417 3.343000 4.520912 5.440752 22 H 1.088922 2.171929 3.425776 3.898450 4.987328 23 H 2.165146 3.447699 3.911413 3.423894 4.327882 24 H 4.465861 4.842807 4.140527 2.796539 2.721613 25 H 4.505200 4.878839 4.169193 2.818997 2.729584 26 C 4.319595 5.359126 5.377077 4.410071 4.906001 27 H 3.420549 4.535515 4.766112 4.035769 4.729195 28 H 4.874816 5.736021 5.585692 4.561831 4.897134 29 H 5.059479 6.225111 6.369586 5.446049 5.963455 30 H 4.203656 5.228152 5.195305 4.172419 4.649173 31 H 6.458710 7.437271 7.215016 5.986414 6.156638 32 H 6.312499 7.029958 6.530255 5.192210 5.127939 33 H 6.282059 7.006284 6.515912 5.183491 5.129699 11 12 13 14 15 11 H 0.000000 12 C 2.930217 0.000000 13 C 3.993206 1.541796 0.000000 14 H 4.788184 2.167193 1.090233 0.000000 15 H 3.815787 2.165650 1.090029 1.779072 0.000000 16 H 4.563800 2.164809 1.089632 1.778702 1.778619 17 C 2.810125 1.552480 2.481753 2.672746 2.721972 18 O 4.253937 2.575350 2.998050 2.599426 3.351556 19 H 4.684516 3.515190 3.946334 3.519328 4.140922 20 O 2.162918 2.499130 3.486190 3.813614 3.434106 21 H 3.659883 1.090663 2.178005 2.508122 3.071482 22 H 4.332581 2.661734 2.766217 3.608219 3.360583 23 H 4.990017 4.687301 4.938374 5.922941 5.161772 24 H 4.859773 6.386915 7.165313 8.213353 7.129871 25 H 4.884290 6.424549 6.880597 7.968268 6.606696 26 C 6.364417 6.729764 6.781492 7.818240 6.681702 27 H 5.788583 5.809992 5.764239 6.782456 5.704936 28 H 6.483553 7.119472 7.094870 8.146384 6.827774 29 H 7.383611 7.521648 7.492210 8.485294 7.458088 30 H 6.185374 6.640608 7.117053 8.125511 7.271461 31 H 8.131400 8.904281 9.224948 10.265987 9.205645 32 H 7.320564 8.564059 8.902762 9.985058 8.700738 33 H 7.310271 8.537570 9.124185 10.181596 9.104303 16 17 18 19 20 16 H 0.000000 17 C 3.441422 0.000000 18 O 3.988422 1.477112 0.000000 19 H 4.973305 2.167519 1.033699 0.000000 20 O 4.424453 1.251169 2.339399 2.558794 0.000000 21 H 2.507052 2.153262 2.807711 3.776473 3.169718 22 H 2.072213 4.203500 5.136816 6.130045 4.955787 23 H 4.289127 6.062120 7.262357 8.177080 6.433775 24 H 6.961621 7.200634 8.647216 9.308037 6.943458 25 H 6.665938 7.230316 8.676030 9.332942 6.967079 26 C 6.158654 7.957085 9.240322 10.088945 8.116528 27 H 5.098447 7.098609 8.322377 9.201758 7.368807 28 H 6.558703 8.229744 9.535743 10.330447 8.284780 29 H 6.759983 8.830212 10.059830 10.947170 9.073542 30 H 6.553907 7.859180 9.169990 10.013340 7.990891 31 H 8.632862 10.069545 11.422953 12.236910 10.090725 32 H 8.473989 9.543906 10.960708 11.684830 9.384325 33 H 8.705906 9.525721 10.942096 11.670350 9.372972 21 22 23 24 25 21 H 0.000000 22 H 2.642274 0.000000 23 H 4.819614 2.479129 0.000000 24 H 6.685863 5.367560 3.546031 0.000000 25 H 6.957614 5.409435 3.583841 1.784563 0.000000 26 C 7.081960 4.743081 2.465035 3.484318 2.738583 27 H 6.162250 3.753721 1.724928 3.796311 3.100029 28 H 7.610962 5.390548 3.319457 3.754686 2.514476 29 H 7.786338 5.304976 3.034689 4.306957 3.729864 30 H 6.733802 4.680202 2.292878 2.488950 3.045133 31 H 9.116537 6.933331 4.454460 3.727340 3.710114 32 H 8.963709 6.996581 4.651632 3.070353 2.485429 33 H 8.755783 6.960203 4.613572 2.497992 3.056098 26 27 28 29 30 26 C 0.000000 27 H 1.084374 0.000000 28 H 1.090637 1.769698 0.000000 29 H 1.090778 1.771353 1.779236 0.000000 30 H 2.175693 2.523814 3.068417 2.500996 0.000000 31 H 2.719800 3.721548 3.050984 2.483147 2.494664 32 H 2.722320 3.721622 2.482957 3.058251 3.062481 33 H 3.454566 4.305803 3.718681 3.719613 2.492730 31 32 33 31 H 0.000000 32 H 1.778951 0.000000 33 H 1.778843 1.779089 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 5.486167 -0.379253 -0.172660 2 6 0 4.050148 0.166222 -0.283975 3 6 0 3.048703 -0.969105 0.033943 4 6 0 1.561105 -0.551589 -0.071809 5 6 0 1.152419 0.749129 -0.457023 6 6 0 -0.224940 1.071552 -0.540301 7 6 0 -1.230848 0.113020 -0.245317 8 6 0 -0.814347 -1.193479 0.137222 9 6 0 0.565734 -1.515219 0.219487 10 1 0 0.864114 -2.520342 0.513377 11 1 0 -1.541426 -1.956077 0.369008 12 6 0 -2.703026 0.626576 -0.383826 13 6 0 -2.865904 1.804110 0.598018 14 1 0 -3.865388 2.228286 0.499443 15 1 0 -2.722406 1.450254 1.618977 16 1 0 -2.124436 2.570329 0.373444 17 6 0 -3.833063 -0.386028 -0.055431 18 8 0 -5.218053 0.113395 -0.174757 19 1 0 -5.993352 -0.536508 0.037545 20 8 0 -3.669325 -1.574963 0.298187 21 1 0 -2.845071 0.963835 -1.411263 22 1 0 -0.518003 2.076870 -0.838966 23 1 0 1.890352 1.506153 -0.696888 24 1 0 3.203015 -1.787860 -0.669921 25 1 0 3.252150 -1.311724 1.049250 26 6 0 3.897814 1.329552 0.722728 27 1 0 2.897419 1.746067 0.682835 28 1 0 4.086818 0.960001 1.731291 29 1 0 4.619101 2.112371 0.484537 30 1 0 3.873483 0.525154 -1.298655 31 1 0 6.198693 0.413752 -0.401805 32 1 0 5.662036 -0.740362 0.841050 33 1 0 5.622140 -1.200572 -0.877022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8380538 0.2254724 0.2071693 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 948.3075853425 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= 513 RedAO= T EigKep= 1.32D-06 NBF= 513 NBsUse= 511 1.00D-06 EigRej= 4.52D-07 NBFU= 511 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001806 -0.001402 0.004972 Ang= 0.63 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.859878424 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0057 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 -0.002094540 -0.006951323 0.010954291 2 6 0.009009161 0.015858955 -0.005707536 3 6 -0.018190081 -0.003439932 0.020941871 4 6 0.004314553 0.000764592 0.001185822 5 6 0.020455435 -0.004939878 0.016911647 6 6 0.015091548 -0.002136628 -0.013174914 7 6 0.004367743 -0.005523853 -0.007872293 8 6 -0.018077903 -0.000484325 -0.010835692 9 6 -0.018912197 0.000892668 0.017403036 10 1 -0.002250217 -0.000020872 0.002456824 11 1 -0.001740835 -0.000308317 0.001421092 12 6 0.015945443 0.013726624 -0.003348840 13 6 -0.003112715 -0.004241096 0.009133893 14 1 -0.001580246 0.002620296 0.000106379 15 1 -0.001449771 0.001050047 -0.000109724 16 1 0.001229821 0.003008968 0.002247530 17 6 0.085221730 -0.005737367 0.010670654 18 8 0.007421163 -0.000281726 -0.024350347 19 1 -0.036683866 -0.000774786 -0.045256185 20 8 -0.068795752 -0.000032899 0.034123830 21 1 -0.000021312 -0.000258162 0.003860672 22 1 0.002148587 -0.001209591 -0.003920271 23 1 0.004645019 -0.004431053 0.006582121 24 1 0.003654040 0.000969689 -0.003536054 25 1 0.005005370 -0.000549687 -0.000843944 26 6 0.000785567 -0.009797700 -0.003753202 27 1 -0.002968672 0.008247227 -0.003693277 28 1 -0.001150461 0.002550744 -0.000331128 29 1 -0.001429714 0.003083241 -0.000223487 30 1 -0.001756988 -0.001863360 0.000101783 31 1 0.000393578 0.000016115 -0.003716861 32 1 0.000256364 0.000281065 -0.002914592 33 1 0.000270148 -0.000087674 -0.004513098 ------------------------------------------------------------------- Cartesian Forces: Max 0.085221730 RMS 0.014939223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076787541 RMS 0.012233323 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= -7.79D-02 DEPred=-1.67D-01 R= 4.66D-01 Trust test= 4.66D-01 RLast= 3.38D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.384 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.28218. Iteration 1 RMS(Cart)= 0.20438781 RMS(Int)= 0.01301290 Iteration 2 RMS(Cart)= 0.02785951 RMS(Int)= 0.00080368 Iteration 3 RMS(Cart)= 0.00061609 RMS(Int)= 0.00076932 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00076932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91048 0.00024 0.00038 0.00000 0.00038 2.91086 R2 2.06063 0.00105 0.00106 0.00000 0.00106 2.06169 R3 2.06053 0.00130 0.00093 0.00000 0.00093 2.06146 R4 2.06074 0.00157 0.00120 0.00000 0.00120 2.06194 R5 2.92324 0.00399 0.01674 0.00000 0.01674 2.93998 R6 2.92144 0.00348 0.01444 0.00000 0.01444 2.93588 R7 2.06112 0.00240 0.00169 0.00000 0.00169 2.06281 R8 2.92661 -0.00238 0.02106 0.00000 0.02106 2.94767 R9 2.06110 0.00205 0.00166 0.00000 0.00166 2.06276 R10 2.06112 0.00219 0.00170 0.00000 0.00170 2.06282 R11 2.67734 -0.01739 -0.01869 0.00000 -0.01875 2.65859 R12 2.67528 -0.01815 -0.02133 0.00000 -0.02142 2.65386 R13 2.67782 -0.02313 -0.01807 0.00000 -0.01804 2.65978 R14 2.04856 -0.00688 -0.01441 0.00000 -0.01441 2.03415 R15 2.68424 -0.02088 -0.00984 0.00000 -0.00975 2.67449 R16 2.05776 -0.00395 -0.00261 0.00000 -0.00261 2.05515 R17 2.69029 -0.02739 -0.00209 0.00000 -0.00203 2.68826 R18 2.95803 -0.01294 0.06135 0.00000 0.06135 3.01938 R19 2.68242 -0.02399 -0.01218 0.00000 -0.01220 2.67021 R20 2.03874 -0.00102 -0.02701 0.00000 -0.02701 2.01173 R21 2.05770 -0.00325 -0.00270 0.00000 -0.00270 2.05500 R22 2.91357 0.00773 0.00435 0.00000 0.00435 2.91792 R23 2.93376 -0.02319 0.03024 0.00000 0.03024 2.96400 R24 2.06106 0.00134 0.00161 0.00000 0.00161 2.06266 R25 2.06024 0.00026 0.00057 0.00000 0.00057 2.06081 R26 2.05986 0.00017 0.00007 0.00000 0.00007 2.05993 R27 2.05911 -0.00205 -0.00089 0.00000 -0.00089 2.05822 R28 2.79134 -0.06862 -0.05546 0.00000 -0.05546 2.73588 R29 2.36437 -0.07679 -0.05774 0.00000 -0.05774 2.30662 R30 1.95341 -0.05446 -0.03950 0.00000 -0.03950 1.91391 R31 2.04917 -0.00301 -0.01363 0.00000 -0.01363 2.03554 R32 2.06101 0.00159 0.00154 0.00000 0.00154 2.06255 R33 2.06127 0.00138 0.00189 0.00000 0.00189 2.06316 A1 1.91399 0.00375 0.00430 0.00000 0.00429 1.91828 A2 1.91226 0.00204 0.00209 0.00000 0.00208 1.91435 A3 1.91380 0.00493 0.00406 0.00000 0.00405 1.91786 A4 1.90796 -0.00322 -0.00342 0.00000 -0.00343 1.90453 A5 1.90765 -0.00403 -0.00383 0.00000 -0.00385 1.90380 A6 1.90811 -0.00353 -0.00324 0.00000 -0.00325 1.90486 A7 1.90585 -0.00296 -0.00613 0.00000 -0.00565 1.90020 A8 1.88738 -0.00665 -0.02982 0.00000 -0.02957 1.85780 A9 1.91220 0.00017 0.00201 0.00000 0.00204 1.91424 A10 1.93335 0.01049 0.02912 0.00000 0.02879 1.96214 A11 1.90483 -0.00254 -0.00744 0.00000 -0.00795 1.89688 A12 1.92006 0.00139 0.01208 0.00000 0.01182 1.93187 A13 1.99319 0.04030 0.10586 0.00000 0.10620 2.09939 A14 1.90363 -0.00581 -0.00897 0.00000 -0.00786 1.89577 A15 1.87665 -0.01322 -0.04358 0.00000 -0.04448 1.83216 A16 1.86943 -0.01727 -0.05284 0.00000 -0.05343 1.81599 A17 1.90437 -0.00670 -0.00803 0.00000 -0.00756 1.89681 A18 1.91615 0.00226 0.00708 0.00000 0.00542 1.92157 A19 2.14498 0.02271 0.06486 0.00000 0.06490 2.20988 A20 2.06895 -0.01153 -0.03263 0.00000 -0.03257 2.03638 A21 2.06922 -0.01119 -0.03228 0.00000 -0.03246 2.03676 A22 2.10047 0.00349 0.00779 0.00000 0.00774 2.10821 A23 2.10009 0.00247 0.00730 0.00000 0.00730 2.10738 A24 2.08261 -0.00598 -0.01511 0.00000 -0.01511 2.06750 A25 2.12068 0.00264 0.03370 0.00000 0.03382 2.15450 A26 2.08034 -0.00343 -0.01802 0.00000 -0.01808 2.06225 A27 2.08217 0.00078 -0.01568 0.00000 -0.01574 2.06643 A28 2.05772 -0.00307 -0.04703 0.00000 -0.04687 2.01085 A29 2.01115 0.00556 -0.10674 0.00000 -0.10682 1.90433 A30 2.21432 -0.00249 0.15376 0.00000 0.15368 2.36800 A31 2.10369 0.00033 0.01191 0.00000 0.01195 2.11564 A32 2.10512 -0.00221 0.01375 0.00000 0.01373 2.11885 A33 2.07438 0.00189 -0.02567 0.00000 -0.02569 2.04869 A34 2.11458 0.00779 0.02588 0.00000 0.02576 2.14033 A35 2.08424 -0.00311 -0.01302 0.00000 -0.01296 2.07129 A36 2.08436 -0.00468 -0.01286 0.00000 -0.01281 2.07156 A37 1.86876 0.01199 -0.05368 0.00000 -0.05016 1.81860 A38 2.03966 -0.00477 0.16543 0.00000 0.16502 2.20468 A39 1.88315 -0.00139 -0.03524 0.00000 -0.03672 1.84642 A40 1.86142 -0.00194 -0.06310 0.00000 -0.06030 1.80111 A41 1.92834 -0.00374 0.02270 0.00000 0.01830 1.94664 A42 1.88195 -0.00033 -0.03677 0.00000 -0.03859 1.84336 A43 1.91391 0.00357 0.00420 0.00000 0.00419 1.91810 A44 1.91200 0.00078 0.00176 0.00000 0.00175 1.91376 A45 1.91126 0.00389 0.00080 0.00000 0.00080 1.91205 A46 1.90888 -0.00214 -0.00225 0.00000 -0.00226 1.90662 A47 1.90881 -0.00331 -0.00234 0.00000 -0.00235 1.90646 A48 1.90894 -0.00282 -0.00217 0.00000 -0.00217 1.90677 A49 2.03183 -0.03213 -0.08022 0.00000 -0.08022 1.95162 A50 2.19485 0.01671 0.12881 0.00000 0.12881 2.32366 A51 2.05650 0.01542 -0.04859 0.00000 -0.04859 2.00791 A52 2.06472 -0.04044 -0.03805 0.00000 -0.03805 2.02667 A53 1.93477 0.01253 0.03094 0.00000 0.03084 1.96561 A54 1.90723 -0.00005 -0.00436 0.00000 -0.00438 1.90285 A55 1.90995 0.00164 -0.00088 0.00000 -0.00099 1.90896 A56 1.90080 -0.00588 -0.01261 0.00000 -0.01263 1.88817 A57 1.90324 -0.00546 -0.00948 0.00000 -0.00966 1.89358 A58 1.90765 -0.00299 -0.00383 0.00000 -0.00385 1.90379 D1 3.13518 -0.00366 -0.00822 0.00000 -0.00837 3.12681 D2 -1.04290 0.00333 0.00551 0.00000 0.00557 -1.03733 D3 1.04983 0.00113 0.00338 0.00000 0.00349 1.05332 D4 -1.05382 -0.00404 -0.00849 0.00000 -0.00864 -1.06246 D5 1.05129 0.00294 0.00525 0.00000 0.00530 1.05659 D6 -3.13917 0.00074 0.00311 0.00000 0.00321 -3.13595 D7 1.04043 -0.00408 -0.00868 0.00000 -0.00884 1.03160 D8 -3.13765 0.00290 0.00506 0.00000 0.00511 -3.13254 D9 -1.04492 0.00070 0.00292 0.00000 0.00302 -1.04190 D10 -3.12177 0.00764 0.02542 0.00000 0.02439 -3.09738 D11 -1.03122 0.00783 0.02049 0.00000 0.02064 -1.01058 D12 1.04569 -0.00022 -0.00194 0.00000 -0.00130 1.04439 D13 1.08466 0.01129 0.04804 0.00000 0.04705 1.13172 D14 -3.10797 0.01148 0.04311 0.00000 0.04330 -3.06467 D15 -1.03106 0.00343 0.02069 0.00000 0.02137 -1.00970 D16 -1.03187 0.00455 0.01966 0.00000 0.01882 -1.01305 D17 1.05868 0.00475 0.01473 0.00000 0.01507 1.07376 D18 3.13559 -0.00331 -0.00770 0.00000 -0.00686 3.12873 D19 -3.13881 0.00030 0.00356 0.00000 0.00371 -3.13511 D20 -1.04374 0.00081 0.00443 0.00000 0.00454 -1.03920 D21 1.04452 -0.00188 -0.00343 0.00000 -0.00337 1.04115 D22 -1.05094 -0.00124 -0.00480 0.00000 -0.00512 -1.05606 D23 1.04413 -0.00073 -0.00393 0.00000 -0.00429 1.03984 D24 3.13239 -0.00342 -0.01180 0.00000 -0.01220 3.12019 D25 1.05658 0.00331 0.01203 0.00000 0.01233 1.06891 D26 -3.13153 0.00381 0.01291 0.00000 0.01316 -3.11837 D27 -1.04327 0.00112 0.00504 0.00000 0.00525 -1.03802 D28 0.02460 0.00704 0.03154 0.00000 0.03003 0.05463 D29 -3.12563 0.00414 0.02046 0.00000 0.01867 -3.10696 D30 -2.08506 0.00132 0.01197 0.00000 0.01348 -2.07158 D31 1.04790 -0.00158 0.00090 0.00000 0.00212 1.05002 D32 2.12492 0.01202 0.03913 0.00000 0.03957 2.16449 D33 -1.02531 0.00912 0.02806 0.00000 0.02821 -0.99711 D34 3.13797 -0.00131 -0.00465 0.00000 -0.00506 3.13291 D35 0.00286 0.00075 0.00367 0.00000 0.00340 0.00626 D36 0.00501 0.00159 0.00643 0.00000 0.00630 0.01132 D37 -3.13010 0.00365 0.01474 0.00000 0.01476 -3.11533 D38 -3.13901 0.00094 0.00331 0.00000 0.00266 -3.13635 D39 0.00435 0.00129 0.00558 0.00000 0.00499 0.00934 D40 -0.00568 -0.00166 -0.00728 0.00000 -0.00705 -0.01273 D41 3.13769 -0.00132 -0.00500 0.00000 -0.00472 3.13297 D42 -0.00110 -0.00018 -0.00142 0.00000 -0.00161 -0.00271 D43 -3.14087 0.00066 0.00093 0.00000 0.00078 -3.14009 D44 3.13407 -0.00219 -0.00965 0.00000 -0.00979 3.12427 D45 -0.00569 -0.00135 -0.00730 0.00000 -0.00741 -0.01310 D46 -0.00222 -0.00123 -0.00285 0.00000 -0.00268 -0.00490 D47 3.14102 -0.00004 -0.00073 0.00000 -0.00105 3.13997 D48 3.13754 -0.00207 -0.00519 0.00000 -0.00508 3.13246 D49 -0.00240 -0.00089 -0.00308 0.00000 -0.00344 -0.00585 D50 0.00158 0.00117 0.00203 0.00000 0.00204 0.00362 D51 -3.13942 0.00110 0.00278 0.00000 0.00277 -3.13666 D52 3.14131 -0.00016 -0.00036 0.00000 -0.00054 3.14077 D53 0.00030 -0.00023 0.00039 0.00000 0.00019 0.00050 D54 -1.04574 -0.00147 0.00187 0.00000 0.00012 -1.04562 D55 -3.13044 -0.00497 0.01430 0.00000 0.01538 -3.11506 D56 1.03016 -0.00014 -0.02185 0.00000 -0.02132 1.00884 D57 2.09768 -0.00015 0.00421 0.00000 0.00255 2.10022 D58 0.01298 -0.00366 0.01664 0.00000 0.01781 0.03079 D59 -2.10961 0.00118 -0.01951 0.00000 -0.01889 -2.12850 D60 0.00239 0.00029 0.00307 0.00000 0.00294 0.00534 D61 -3.14097 -0.00006 0.00080 0.00000 0.00061 -3.14036 D62 -3.13977 0.00036 0.00233 0.00000 0.00225 -3.13752 D63 0.00005 0.00001 0.00006 0.00000 -0.00008 -0.00003 D64 3.09161 0.00131 -0.06409 0.00000 -0.06494 3.02667 D65 -1.09648 0.00137 -0.06319 0.00000 -0.06403 -1.16051 D66 0.99706 0.00078 -0.06428 0.00000 -0.06513 0.93193 D67 -0.99560 0.00151 0.06615 0.00000 0.06701 -0.92860 D68 1.09950 0.00157 0.06706 0.00000 0.06791 1.16741 D69 -3.09015 0.00098 0.06596 0.00000 0.06681 -3.02334 D70 1.04518 -0.00195 -0.00259 0.00000 -0.00259 1.04259 D71 3.14028 -0.00190 -0.00168 0.00000 -0.00169 3.13859 D72 -1.04936 -0.00248 -0.00278 0.00000 -0.00279 -1.05215 D73 3.13003 0.00574 -0.01483 0.00000 -0.01633 3.11370 D74 -0.01085 0.00617 -0.01391 0.00000 -0.01537 -0.02622 D75 1.04140 -0.00522 -0.00743 0.00000 -0.00489 1.03651 D76 -2.09947 -0.00479 -0.00651 0.00000 -0.00393 -2.10341 D77 -1.02994 0.00035 0.02212 0.00000 0.02103 -1.00891 D78 2.11237 0.00078 0.02304 0.00000 0.02199 2.13436 D79 -3.14113 0.00025 0.00059 0.00000 0.00051 -3.14062 D80 -0.00020 -0.00015 -0.00026 0.00000 -0.00018 -0.00038 Item Value Threshold Converged? Maximum Force 0.076788 0.000450 NO RMS Force 0.012233 0.000300 NO Maximum Displacement 1.295892 0.001800 NO RMS Displacement 0.220316 0.001200 NO Predicted change in Energy=-1.025561D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044950 -0.006548 -0.143736 2 6 0 -0.205547 0.047629 1.387270 3 6 0 1.205276 0.021800 2.042504 4 6 0 1.351255 0.006927 3.595426 5 6 0 0.306440 -0.047321 4.536001 6 6 0 0.579986 -0.065312 5.916541 7 6 0 1.889414 -0.034470 6.452702 8 6 0 2.936988 0.010669 5.491324 9 6 0 2.659383 0.027228 4.105945 10 1 0 3.491835 0.060789 3.407044 11 1 0 3.959725 0.032097 5.786011 12 6 0 1.802377 -0.065484 8.047817 13 6 0 0.992808 1.199188 8.407595 14 1 0 0.776366 1.209768 9.476380 15 1 0 1.567695 2.088408 8.148679 16 1 0 0.056132 1.202742 7.851810 17 6 0 3.011599 -0.012373 9.045362 18 8 0 2.572092 -0.022542 10.424766 19 1 0 3.302405 0.010935 11.125681 20 8 0 4.221153 0.036194 8.888789 21 1 0 1.255020 -0.976151 8.297796 22 1 0 -0.260194 -0.109048 6.605692 23 1 0 -0.720424 -0.089841 4.215954 24 1 0 1.723287 -0.882921 1.718991 25 1 0 1.713867 0.905214 1.651992 26 6 0 -0.981267 1.356384 1.702074 27 1 0 -1.144107 1.497843 2.757415 28 1 0 -0.409279 2.207619 1.328574 29 1 0 -1.951574 1.331469 1.202215 30 1 0 -0.765908 -0.824532 1.729173 31 1 0 -1.026243 -0.004434 -0.620538 32 1 0 0.519983 0.862055 -0.484899 33 1 0 0.488282 -0.914743 -0.429061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540359 0.000000 3 C 2.518632 1.555769 0.000000 4 C 3.991353 2.702081 1.559839 0.000000 5 C 4.693088 3.191497 2.651455 1.406863 0.000000 6 C 6.092697 4.598273 3.925142 2.446968 1.407495 7 C 6.874266 5.482171 4.463301 2.907809 2.485903 8 C 6.375433 5.169153 3.859185 2.471637 2.799248 9 C 5.037295 3.949611 2.524331 1.404365 2.393083 10 H 5.012126 4.213109 2.663051 2.149528 3.381268 11 H 7.155474 6.057941 4.647682 3.406378 3.862036 12 C 8.397477 6.957545 6.035556 4.475773 3.817199 13 C 8.698046 7.214368 6.476555 4.970608 4.124818 14 H 9.731424 8.230943 7.540408 6.030170 5.119419 15 H 8.703654 7.281882 6.456593 5.011140 4.382184 16 H 8.087110 6.572141 6.038476 4.606964 3.552449 17 C 9.684112 8.306623 7.232150 5.697272 5.258654 18 O 10.887717 9.454973 8.493083 6.937665 6.309623 19 H 11.756055 10.351025 9.322134 7.778929 7.238997 20 O 9.989392 8.710257 7.481132 6.021367 5.854803 21 H 8.595900 7.136998 6.334592 4.804996 3.989189 22 H 6.753637 5.221059 4.794518 3.416420 2.146743 23 H 4.412494 2.878446 2.905971 2.164781 1.076423 24 H 2.713750 2.167109 1.091566 2.109797 3.262090 25 H 2.673833 2.118886 1.091598 2.171484 3.347489 26 C 2.478162 1.553603 2.584178 3.293399 3.414633 27 H 3.447900 2.204839 2.865205 3.025215 2.766764 28 H 2.683835 2.170371 2.809678 3.616786 3.985548 29 H 2.690184 2.175110 3.519520 4.288421 4.256033 30 H 2.167180 1.091589 2.167953 2.942211 3.103590 31 H 1.091000 2.169689 3.474501 4.840143 5.326142 32 H 1.090877 2.166726 2.750168 4.251036 5.107055 33 H 1.091130 2.169474 2.738581 4.217901 5.043543 6 7 8 9 10 6 C 0.000000 7 C 1.415281 0.000000 8 C 2.396256 1.422567 0.000000 9 C 2.758753 2.470613 1.413016 0.000000 10 H 3.846082 3.442799 2.157450 1.087458 0.000000 11 H 3.383661 2.176028 1.064561 2.124508 2.424713 12 C 2.456945 1.597789 2.797999 4.035023 4.940343 13 C 2.823957 2.479399 3.700953 4.759743 5.704963 14 H 3.786403 3.453930 4.689009 5.812550 6.747650 15 H 3.255230 2.736138 3.640535 4.667327 5.504240 16 H 2.372267 2.617082 3.910532 4.710653 5.732718 17 C 3.962961 2.825185 3.554896 4.952117 5.659206 18 O 4.928935 4.030320 4.947029 6.319620 7.078227 19 H 5.878139 4.882145 5.646194 7.049145 7.721122 20 O 4.701347 3.372910 3.632148 5.031382 5.530103 21 H 2.637361 2.166469 3.417472 4.533279 5.477047 22 H 1.087540 2.156335 3.387938 3.845938 4.933348 23 H 2.140949 3.437638 3.874704 3.383623 4.291870 24 H 4.426630 4.812015 4.062274 2.720697 2.620662 25 H 4.518184 4.894961 4.127555 2.772498 2.637126 26 C 4.713859 5.722216 5.614453 4.560656 4.959247 27 H 3.923777 5.020495 5.132376 4.295088 4.896846 28 H 5.214816 6.047118 5.775169 4.678096 4.914021 29 H 5.530340 6.647299 6.636189 5.603001 6.008876 30 H 4.463395 5.476007 5.344416 4.255251 4.661268 31 H 6.731797 7.650666 7.284387 5.993704 6.052991 32 H 6.468543 7.128072 6.502462 5.133208 4.961971 33 H 6.402859 7.077903 6.473292 5.115395 4.968771 11 12 13 14 15 11 H 0.000000 12 C 3.127209 0.000000 13 C 4.127638 1.544098 0.000000 14 H 5.013931 2.172501 1.090533 0.000000 15 H 3.941119 2.168986 1.090066 1.777921 0.000000 16 H 4.569023 2.167069 1.089161 1.777080 1.776896 17 C 3.394744 1.568481 2.439291 2.583732 2.702255 18 O 4.842164 2.498837 2.838263 2.375427 3.262744 19 H 5.380018 3.424787 3.759544 3.246270 4.023389 20 O 3.113774 2.562820 3.465012 3.686339 3.435140 21 H 3.826363 1.091514 2.193835 2.529113 3.084076 22 H 4.301106 2.517106 2.555064 3.324844 3.248200 23 H 4.937990 4.587842 4.708143 5.621516 5.044460 24 H 4.730704 6.381888 7.043167 8.090309 7.084765 25 H 4.785011 6.469673 6.800332 7.886236 6.605169 26 C 6.545662 7.073814 6.991831 7.971864 6.970780 27 H 6.113093 6.254128 6.048151 6.993976 6.063692 28 H 6.609829 7.430118 7.286653 8.293866 7.101863 29 H 7.592300 7.931324 7.784882 8.713110 7.823782 30 H 6.286760 6.862762 7.196516 8.156973 7.425697 31 H 8.118195 9.118399 9.329119 10.328187 9.381240 32 H 7.200346 8.678255 8.911435 9.970643 8.782956 33 H 7.181542 8.620066 9.099986 10.134806 9.152140 16 17 18 19 20 16 H 0.000000 17 C 3.411136 0.000000 18 O 3.801510 1.447765 0.000000 19 H 4.762029 2.100676 1.012798 0.000000 20 O 4.447871 1.220612 2.254346 2.418351 0.000000 21 H 2.526620 2.138526 2.677321 3.628093 3.189367 22 H 1.836754 4.082397 4.755487 5.756458 5.031511 23 H 3.936147 6.103865 7.028124 7.996101 6.802239 24 H 6.688861 7.489546 8.789268 9.580105 7.647883 25 H 6.424512 7.562274 8.863343 9.647485 7.707977 26 C 6.238514 8.469968 9.519094 10.438604 8.969780 27 H 5.242186 7.686931 8.655054 9.592197 8.277450 28 H 6.616569 8.728091 9.828677 10.704453 9.127587 29 H 6.947271 9.378377 10.361097 11.305896 9.943024 30 H 6.501713 8.273800 9.348730 10.273438 8.767652 31 H 8.626094 10.475393 11.616673 12.518430 10.861129 32 H 8.356551 9.889320 11.136178 11.969622 10.111713 33 H 8.558231 9.846120 11.088004 11.928463 10.082705 21 22 23 24 25 21 H 0.000000 22 H 2.431246 0.000000 23 H 4.620536 2.433727 0.000000 24 H 6.596108 5.330377 3.582670 0.000000 25 H 6.922195 5.428148 3.672848 1.789415 0.000000 26 C 7.344743 5.168453 2.911907 3.511323 2.733095 27 H 6.524743 4.262937 2.197176 3.868890 3.121087 28 H 7.840684 5.765167 3.702985 3.775143 2.511694 29 H 8.121245 5.842381 3.552250 4.321480 3.717452 30 H 6.874150 4.954604 2.593438 2.489901 3.024445 31 H 9.256624 7.267474 4.846904 3.715515 3.674242 32 H 9.003056 7.199181 4.954063 3.057780 2.448168 33 H 8.760690 7.120190 4.870072 2.477978 3.024084 26 27 28 29 30 26 C 0.000000 27 H 1.077160 0.000000 28 H 1.091455 1.756514 0.000000 29 H 1.091776 1.760208 1.778280 0.000000 30 H 2.191691 2.567828 3.079222 2.516313 0.000000 31 H 2.692281 3.698824 3.012120 2.441988 2.502295 32 H 2.698326 3.699463 2.441875 3.029075 3.065976 33 H 3.443738 4.317279 3.693784 3.695866 2.497820 31 32 33 31 H 0.000000 32 H 1.777643 0.000000 33 H 1.777389 1.777958 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 5.609815 -0.398052 -0.207828 2 6 0 4.210258 0.238031 -0.304493 3 6 0 3.140652 -0.851030 -0.003980 4 6 0 1.621728 -0.506202 -0.088002 5 6 0 1.060708 0.722836 -0.480412 6 6 0 -0.335341 0.897106 -0.521893 7 6 0 -1.258834 -0.121143 -0.185218 8 6 0 -0.679132 -1.361622 0.200601 9 6 0 0.722767 -1.534084 0.239972 10 1 0 1.121705 -2.500267 0.539811 11 1 0 -1.282838 -2.196157 0.469638 12 6 0 -2.744075 0.444692 -0.348983 13 6 0 -2.805165 1.637141 0.630084 14 1 0 -3.749558 2.168846 0.508954 15 1 0 -2.726047 1.274371 1.654966 16 1 0 -1.980785 2.319031 0.425890 17 6 0 -4.072782 -0.333054 -0.049344 18 8 0 -5.241226 0.492631 -0.270717 19 1 0 -6.137012 0.053837 -0.095254 20 8 0 -4.307471 -1.470451 0.326345 21 1 0 -2.823849 0.773786 -1.386641 22 1 0 -0.722766 1.864543 -0.832877 23 1 0 1.689383 1.547538 -0.769067 24 1 0 3.266467 -1.668904 -0.715857 25 1 0 3.365477 -1.195809 1.007043 26 6 0 4.181863 1.397650 0.729025 27 1 0 3.235576 1.911868 0.748870 28 1 0 4.369846 0.991657 1.724568 29 1 0 4.963380 2.119808 0.484700 30 1 0 4.048160 0.617947 -1.314917 31 1 0 6.373452 0.348605 -0.430637 32 1 0 5.769697 -0.782869 0.800323 33 1 0 5.694529 -1.218886 -0.921704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101246 0.2078049 0.1932275 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 935.3295366473 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= 513 RedAO= T EigKep= 1.12D-06 NBF= 513 NBsUse= 511 1.00D-06 EigRej= 6.08D-07 NBFU= 511 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001572 -0.001503 0.004842 Ang= 0.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.856283142 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0054 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 -0.000228125 -0.009047881 0.009692939 2 6 0.006135872 0.014613503 0.002763603 3 6 -0.015284562 -0.001284774 0.017396230 4 6 0.000727107 0.003114934 -0.004248979 5 6 0.015358034 -0.001168399 0.006201028 6 6 0.005922288 -0.004464817 -0.013101616 7 6 -0.004866605 -0.006916256 -0.004685346 8 6 -0.021166637 -0.001089075 0.004557423 9 6 -0.006364721 0.001126674 0.014185541 10 1 -0.000277842 0.000093243 0.002602852 11 1 0.011908914 -0.000090555 0.007376434 12 6 0.019298161 0.016931702 -0.005292364 13 6 -0.008652320 -0.002391681 0.011000213 14 1 -0.001100487 0.002512039 -0.001229071 15 1 -0.000738891 0.000769880 -0.000529983 16 1 0.002612139 0.005367446 0.004839154 17 6 0.045668540 -0.006965352 0.037608497 18 8 -0.000433611 -0.001617198 -0.013148424 19 1 -0.016727477 -0.001178223 -0.041928916 20 8 -0.038225217 -0.000259777 -0.018900807 21 1 -0.001086375 0.001807461 0.003335641 22 1 0.000932987 -0.002923658 -0.006299316 23 1 -0.003745817 -0.000150301 -0.001245951 24 1 0.002772546 0.002112396 -0.006493794 25 1 0.007635043 -0.001701198 0.001079583 26 6 0.004833780 -0.013492848 -0.003702047 27 1 -0.001862348 0.002315931 0.008073968 28 1 -0.001095889 0.001938875 -0.000506666 29 1 -0.000329896 0.002402588 -0.000021661 30 1 -0.003281530 -0.000442584 -0.000020741 31 1 0.000788697 -0.000049413 -0.002565669 32 1 0.000424975 0.000098987 -0.002452029 33 1 0.000449268 0.000028332 -0.004339726 ------------------------------------------------------------------- Cartesian Forces: Max 0.045668540 RMS 0.010823439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047245347 RMS 0.010987153 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 -0.61214. Iteration 1 RMS(Cart)= 0.11849731 RMS(Int)= 0.00453045 Iteration 2 RMS(Cart)= 0.01714135 RMS(Int)= 0.00012598 Iteration 3 RMS(Cart)= 0.00013519 RMS(Int)= 0.00010242 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91086 0.00013 -0.00023 0.00000 -0.00023 2.91062 R2 2.06169 0.00041 -0.00065 0.00000 -0.00065 2.06104 R3 2.06146 0.00106 -0.00057 0.00000 -0.00057 2.06089 R4 2.06194 0.00133 -0.00073 0.00000 -0.00073 2.06120 R5 2.93998 -0.00824 -0.01025 0.00000 -0.01025 2.92973 R6 2.93588 -0.00576 -0.00884 0.00000 -0.00884 2.92704 R7 2.06281 0.00203 -0.00103 0.00000 -0.00103 2.06177 R8 2.94767 -0.01893 -0.01289 0.00000 -0.01289 2.93477 R9 2.06276 0.00149 -0.00102 0.00000 -0.00102 2.06174 R10 2.06282 0.00179 -0.00104 0.00000 -0.00104 2.06178 R11 2.65859 -0.01296 0.01148 0.00000 0.01149 2.67007 R12 2.65386 -0.00947 0.01311 0.00000 0.01312 2.66699 R13 2.65978 -0.01692 0.01104 0.00000 0.01104 2.67082 R14 2.03415 0.00395 0.00882 0.00000 0.00882 2.04297 R15 2.67449 -0.00910 0.00597 0.00000 0.00596 2.68045 R16 2.05515 -0.00459 0.00160 0.00000 0.00160 2.05675 R17 2.68826 -0.02675 0.00124 0.00000 0.00123 2.68949 R18 3.01938 -0.02453 -0.03756 0.00000 -0.03756 2.98183 R19 2.67021 -0.02006 0.00747 0.00000 0.00747 2.67769 R20 2.01173 0.01348 0.01653 0.00000 0.01653 2.02826 R21 2.05500 -0.00188 0.00165 0.00000 0.00165 2.05665 R22 2.91792 0.01254 -0.00266 0.00000 -0.00266 2.91526 R23 2.96400 -0.03096 -0.01851 0.00000 -0.01851 2.94549 R24 2.06266 -0.00020 -0.00098 0.00000 -0.00098 2.06168 R25 2.06081 -0.00096 -0.00035 0.00000 -0.00035 2.06046 R26 2.05993 0.00036 -0.00004 0.00000 -0.00004 2.05988 R27 2.05822 -0.00470 0.00055 0.00000 0.00055 2.05876 R28 2.73588 -0.04725 0.03395 0.00000 0.03395 2.76983 R29 2.30662 -0.03547 0.03535 0.00000 0.03535 2.34197 R30 1.91391 -0.04112 0.02418 0.00000 0.02418 1.93809 R31 2.03554 0.00849 0.00834 0.00000 0.00834 2.04388 R32 2.06255 0.00111 -0.00095 0.00000 -0.00095 2.06161 R33 2.06316 0.00025 -0.00115 0.00000 -0.00115 2.06200 A1 1.91828 0.00243 -0.00263 0.00000 -0.00263 1.91566 A2 1.91435 0.00169 -0.00127 0.00000 -0.00127 1.91307 A3 1.91786 0.00510 -0.00248 0.00000 -0.00248 1.91538 A4 1.90453 -0.00249 0.00210 0.00000 0.00210 1.90663 A5 1.90380 -0.00350 0.00235 0.00000 0.00236 1.90616 A6 1.90486 -0.00334 0.00199 0.00000 0.00199 1.90685 A7 1.90020 -0.00234 0.00346 0.00000 0.00340 1.90360 A8 1.85780 0.00736 0.01810 0.00000 0.01807 1.87588 A9 1.91424 -0.00282 -0.00125 0.00000 -0.00125 1.91299 A10 1.96214 -0.00223 -0.01763 0.00000 -0.01758 1.94456 A11 1.89688 0.00236 0.00487 0.00000 0.00494 1.90182 A12 1.93187 -0.00240 -0.00723 0.00000 -0.00720 1.92467 A13 2.09939 -0.00940 -0.06501 0.00000 -0.06505 2.03434 A14 1.89577 0.00043 0.00481 0.00000 0.00466 1.90043 A15 1.83216 0.00779 0.02723 0.00000 0.02736 1.85953 A16 1.81599 0.00594 0.03271 0.00000 0.03280 1.84879 A17 1.89681 -0.00051 0.00463 0.00000 0.00457 1.90138 A18 1.92157 -0.00476 -0.00332 0.00000 -0.00311 1.91847 A19 2.20988 -0.00725 -0.03973 0.00000 -0.03973 2.17015 A20 2.03638 0.00590 0.01994 0.00000 0.01993 2.05631 A21 2.03676 0.00133 0.01987 0.00000 0.01989 2.05665 A22 2.10821 -0.00086 -0.00474 0.00000 -0.00473 2.10348 A23 2.10738 0.00034 -0.00447 0.00000 -0.00447 2.10292 A24 2.06750 0.00051 0.00925 0.00000 0.00925 2.07675 A25 2.15450 -0.00585 -0.02070 0.00000 -0.02072 2.13378 A26 2.06225 -0.00149 0.01107 0.00000 0.01108 2.07333 A27 2.06643 0.00733 0.00964 0.00000 0.00964 2.07607 A28 2.01085 0.00734 0.02869 0.00000 0.02867 2.03952 A29 1.90433 0.03883 0.06539 0.00000 0.06540 1.96973 A30 2.36800 -0.04617 -0.09407 0.00000 -0.09406 2.27394 A31 2.11564 -0.00059 -0.00732 0.00000 -0.00732 2.10832 A32 2.11885 -0.00353 -0.00841 0.00000 -0.00840 2.11045 A33 2.04869 0.00411 0.01572 0.00000 0.01573 2.06442 A34 2.14033 -0.00139 -0.01577 0.00000 -0.01575 2.12458 A35 2.07129 0.00256 0.00793 0.00000 0.00792 2.07921 A36 2.07156 -0.00117 0.00784 0.00000 0.00783 2.07939 A37 1.81860 0.02671 0.03071 0.00000 0.03025 1.84885 A38 2.20468 -0.03337 -0.10102 0.00000 -0.10096 2.10371 A39 1.84642 0.00398 0.02248 0.00000 0.02269 1.86911 A40 1.80111 0.00358 0.03692 0.00000 0.03656 1.83767 A41 1.94664 -0.00841 -0.01120 0.00000 -0.01064 1.93600 A42 1.84336 0.00733 0.02362 0.00000 0.02388 1.86724 A43 1.91810 0.00274 -0.00256 0.00000 -0.00256 1.91553 A44 1.91376 -0.00105 -0.00107 0.00000 -0.00107 1.91268 A45 1.91205 0.00827 -0.00049 0.00000 -0.00049 1.91156 A46 1.90662 -0.00163 0.00138 0.00000 0.00138 1.90800 A47 1.90646 -0.00458 0.00144 0.00000 0.00144 1.90789 A48 1.90677 -0.00383 0.00133 0.00000 0.00133 1.90810 A49 1.95162 -0.01851 0.04910 0.00000 0.04910 2.00072 A50 2.32366 -0.01801 -0.07885 0.00000 -0.07885 2.24481 A51 2.00791 0.03652 0.02975 0.00000 0.02975 2.03765 A52 2.02667 -0.03572 0.02329 0.00000 0.02329 2.04996 A53 1.96561 0.00118 -0.01888 0.00000 -0.01887 1.94674 A54 1.90285 0.00173 0.00268 0.00000 0.00268 1.90554 A55 1.90896 0.00247 0.00060 0.00000 0.00062 1.90958 A56 1.88817 -0.00143 0.00773 0.00000 0.00773 1.89591 A57 1.89358 -0.00162 0.00591 0.00000 0.00594 1.89952 A58 1.90379 -0.00252 0.00236 0.00000 0.00236 1.90616 D1 3.12681 0.00014 0.00513 0.00000 0.00515 3.13196 D2 -1.03733 0.00045 -0.00341 0.00000 -0.00342 -1.04074 D3 1.05332 0.00032 -0.00213 0.00000 -0.00215 1.05117 D4 -1.06246 -0.00036 0.00529 0.00000 0.00531 -1.05715 D5 1.05659 -0.00005 -0.00324 0.00000 -0.00325 1.05334 D6 -3.13595 -0.00018 -0.00197 0.00000 -0.00198 -3.13793 D7 1.03160 -0.00026 0.00541 0.00000 0.00543 1.03703 D8 -3.13254 0.00005 -0.00313 0.00000 -0.00313 -3.13567 D9 -1.04190 -0.00008 -0.00185 0.00000 -0.00186 -1.04376 D10 -3.09738 0.00341 -0.01493 0.00000 -0.01480 -3.11218 D11 -1.01058 0.00512 -0.01263 0.00000 -0.01265 -1.02323 D12 1.04439 0.00387 0.00079 0.00000 0.00071 1.04510 D13 1.13172 -0.00284 -0.02880 0.00000 -0.02868 1.10304 D14 -3.06467 -0.00113 -0.02651 0.00000 -0.02653 -3.09120 D15 -1.00970 -0.00238 -0.01308 0.00000 -0.01317 -1.02286 D16 -1.01305 0.00003 -0.01152 0.00000 -0.01141 -1.02446 D17 1.07376 0.00174 -0.00923 0.00000 -0.00927 1.06448 D18 3.12873 0.00049 0.00420 0.00000 0.00410 3.13282 D19 -3.13511 -0.00019 -0.00227 0.00000 -0.00229 -3.13740 D20 -1.03920 -0.00006 -0.00278 0.00000 -0.00279 -1.04199 D21 1.04115 -0.00063 0.00206 0.00000 0.00205 1.04321 D22 -1.05606 0.00036 0.00313 0.00000 0.00318 -1.05289 D23 1.03984 0.00049 0.00263 0.00000 0.00267 1.04251 D24 3.12019 -0.00007 0.00747 0.00000 0.00752 3.12771 D25 1.06891 0.00012 -0.00755 0.00000 -0.00759 1.06133 D26 -3.11837 0.00025 -0.00805 0.00000 -0.00809 -3.12646 D27 -1.03802 -0.00031 -0.00321 0.00000 -0.00324 -1.04126 D28 0.05463 -0.00006 -0.01838 0.00000 -0.01819 0.03644 D29 -3.10696 -0.00086 -0.01143 0.00000 -0.01119 -3.11816 D30 -2.07158 0.00054 -0.00825 0.00000 -0.00845 -2.08003 D31 1.05002 -0.00026 -0.00130 0.00000 -0.00145 1.04857 D32 2.16449 0.00322 -0.02422 0.00000 -0.02428 2.14020 D33 -0.99711 0.00242 -0.01727 0.00000 -0.01729 -1.01439 D34 3.13291 -0.00021 0.00310 0.00000 0.00316 3.13606 D35 0.00626 0.00014 -0.00208 0.00000 -0.00204 0.00421 D36 0.01132 0.00055 -0.00386 0.00000 -0.00384 0.00747 D37 -3.11533 0.00089 -0.00904 0.00000 -0.00904 -3.12437 D38 -3.13635 0.00064 -0.00163 0.00000 -0.00154 -3.13789 D39 0.00934 0.00020 -0.00305 0.00000 -0.00297 0.00637 D40 -0.01273 -0.00018 0.00432 0.00000 0.00429 -0.00844 D41 3.13297 -0.00063 0.00289 0.00000 0.00286 3.13582 D42 -0.00271 0.00028 0.00098 0.00000 0.00101 -0.00170 D43 -3.14009 0.00144 -0.00048 0.00000 -0.00046 -3.14055 D44 3.12427 -0.00006 0.00600 0.00000 0.00602 3.13029 D45 -0.01310 0.00110 0.00453 0.00000 0.00455 -0.00855 D46 -0.00490 -0.00144 0.00164 0.00000 0.00162 -0.00328 D47 3.13997 0.00075 0.00064 0.00000 0.00069 3.14066 D48 3.13246 -0.00263 0.00311 0.00000 0.00309 3.13556 D49 -0.00585 -0.00043 0.00211 0.00000 0.00216 -0.00369 D50 0.00362 0.00179 -0.00125 0.00000 -0.00125 0.00237 D51 -3.13666 0.00127 -0.00170 0.00000 -0.00169 -3.13835 D52 3.14077 -0.00091 0.00033 0.00000 0.00035 3.14113 D53 0.00050 -0.00143 -0.00012 0.00000 -0.00009 0.00041 D54 -1.04562 -0.00413 -0.00007 0.00000 0.00017 -1.04545 D55 -3.11506 -0.01228 -0.00942 0.00000 -0.00958 -3.12464 D56 1.00884 0.00022 0.01305 0.00000 0.01299 1.02183 D57 2.10022 -0.00150 -0.00156 0.00000 -0.00133 2.09889 D58 0.03079 -0.00965 -0.01090 0.00000 -0.01109 0.01970 D59 -2.12850 0.00285 0.01156 0.00000 0.01149 -2.11701 D60 0.00534 -0.00105 -0.00180 0.00000 -0.00178 0.00355 D61 -3.14036 -0.00060 -0.00038 0.00000 -0.00035 -3.14071 D62 -3.13752 -0.00055 -0.00138 0.00000 -0.00137 -3.13889 D63 -0.00003 -0.00010 0.00005 0.00000 0.00007 0.00003 D64 3.02667 0.01336 0.03975 0.00000 0.03987 3.06654 D65 -1.16051 0.01240 0.03920 0.00000 0.03931 -1.12120 D66 0.93193 0.01215 0.03987 0.00000 0.03998 0.97192 D67 -0.92860 -0.00878 -0.04102 0.00000 -0.04114 -0.96973 D68 1.16741 -0.00974 -0.04157 0.00000 -0.04169 1.12572 D69 -3.02334 -0.00999 -0.04090 0.00000 -0.04102 -3.06435 D70 1.04259 -0.00197 0.00159 0.00000 0.00159 1.04418 D71 3.13859 -0.00293 0.00103 0.00000 0.00104 3.13963 D72 -1.05215 -0.00318 0.00171 0.00000 0.00171 -1.05044 D73 3.11370 0.01236 0.01000 0.00000 0.01022 3.12392 D74 -0.02622 0.01164 0.00941 0.00000 0.00962 -0.01659 D75 1.03651 -0.00632 0.00300 0.00000 0.00265 1.03916 D76 -2.10341 -0.00704 0.00241 0.00000 0.00206 -2.10135 D77 -1.00891 -0.00149 -0.01288 0.00000 -0.01274 -1.02165 D78 2.13436 -0.00221 -0.01346 0.00000 -0.01334 2.12103 D79 -3.14062 -0.00049 -0.00031 0.00000 -0.00030 -3.14092 D80 -0.00038 0.00004 0.00011 0.00000 0.00010 -0.00028 Item Value Threshold Converged? Maximum Force 0.047245 0.000450 NO RMS Force 0.010987 0.000300 NO Maximum Displacement 0.788843 0.001800 NO RMS Displacement 0.133264 0.001200 NO Predicted change in Energy=-1.784581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031509 -0.002350 -0.106647 2 6 0 -0.137739 0.032663 1.429522 3 6 0 1.288739 0.013035 2.036438 4 6 0 1.383777 0.002883 3.586510 5 6 0 0.268442 -0.032135 4.453231 6 6 0 0.448849 -0.045678 5.854941 7 6 0 1.734948 -0.027238 6.452907 8 6 0 2.852905 0.001757 5.572632 9 6 0 2.669860 0.014243 4.167589 10 1 0 3.543891 0.035625 3.519454 11 1 0 3.855735 0.013925 5.954964 12 6 0 1.678087 -0.046317 8.029681 13 6 0 0.894298 1.217340 8.440453 14 1 0 0.751383 1.227181 9.521351 15 1 0 1.451017 2.105759 8.142176 16 1 0 -0.077718 1.218887 7.948434 17 6 0 2.990322 -0.007356 8.869933 18 8 0 2.786542 -0.006895 10.321428 19 1 0 3.621704 0.018757 10.916144 20 8 0 4.163382 0.023790 8.471351 21 1 0 1.140312 -0.949999 8.320240 22 1 0 -0.430007 -0.073752 6.496352 23 1 0 -0.735883 -0.058052 4.053955 24 1 0 1.803751 -0.887649 1.698988 25 1 0 1.800401 0.898411 1.656045 26 6 0 -0.898148 1.326174 1.813937 27 1 0 -1.006649 1.419296 2.886019 28 1 0 -0.345268 2.190528 1.443263 29 1 0 -1.890023 1.312424 1.359364 30 1 0 -0.683826 -0.844917 1.778833 31 1 0 -1.029986 0.001196 -0.545465 32 1 0 0.517560 0.872916 -0.455628 33 1 0 0.494724 -0.905214 -0.419108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540236 0.000000 3 C 2.517162 1.550346 0.000000 4 C 3.955056 2.639791 1.553016 0.000000 5 C 4.569830 3.051557 2.623725 1.412941 0.000000 6 C 5.981067 4.464814 3.910221 2.454023 1.413337 7 C 6.793287 5.361432 4.439136 2.887986 2.479792 8 C 6.369779 5.109822 3.866706 2.470430 2.816675 9 C 5.056359 3.921730 2.539548 1.411308 2.418791 10 H 5.092498 4.233465 2.699177 2.161403 3.406625 11 H 7.200977 6.035547 4.684477 3.423489 3.889216 12 C 8.314114 6.845844 6.006170 4.453180 3.844255 13 C 8.683184 7.184826 6.528196 5.027451 4.225024 14 H 9.737711 8.227705 7.601765 6.092714 5.244516 15 H 8.642054 7.202889 6.456459 5.018038 4.424635 16 H 8.147263 6.626232 6.186516 4.758257 3.728448 17 C 9.471562 8.071313 7.042192 5.522287 5.188112 18 O 10.802138 9.360502 8.419316 6.879460 6.385703 19 H 11.612422 10.204392 9.181064 7.663687 7.281222 20 O 9.548814 8.251490 7.047823 5.620349 5.596336 21 H 8.560586 7.076796 6.358902 4.834817 4.068954 22 H 6.615399 5.076369 4.780424 3.429704 2.159608 23 H 4.220173 2.693262 2.859112 2.171445 1.081093 24 H 2.722545 2.165403 1.091028 2.128888 3.267251 25 H 2.697100 2.134764 1.091048 2.168465 3.322207 26 C 2.490920 1.548925 2.560530 3.178096 3.189328 27 H 3.453698 2.190695 2.822794 2.865493 2.487702 28 H 2.703587 2.167866 2.786272 3.516944 3.791672 29 H 2.707748 2.170993 3.500195 4.170472 4.004850 30 H 2.165750 1.091043 2.166438 2.874272 2.952937 31 H 1.090656 2.167410 3.470281 4.785340 5.164687 32 H 1.090576 2.165463 2.746726 4.224472 4.997807 33 H 1.090741 2.167269 2.739224 4.202384 4.955115 6 7 8 9 10 6 C 0.000000 7 C 1.418433 0.000000 8 C 2.421040 1.423219 0.000000 9 C 2.789917 2.469506 1.416971 0.000000 10 H 3.878195 3.446937 2.166599 1.088332 0.000000 11 H 3.408875 2.178849 1.073310 2.144997 2.455490 12 C 2.498103 1.577914 2.723894 3.987861 4.881607 13 C 2.911788 2.491186 3.679427 4.780944 5.712532 14 H 3.892847 3.457791 4.637935 5.815027 6.726119 15 H 3.296129 2.735676 3.604812 4.653746 5.480432 16 H 2.501821 2.659922 3.964138 4.826504 5.842262 17 C 3.943441 2.723669 3.300176 4.713301 5.379212 18 O 5.041410 4.008955 4.749267 6.154981 6.844139 19 H 5.973854 4.845869 5.398560 6.815352 7.397119 20 O 4.544027 3.158166 3.181259 4.555554 4.990511 21 H 2.715440 2.166104 3.374634 4.529214 5.458589 22 H 1.088386 2.165890 3.411227 3.878151 4.966463 23 H 2.155758 3.443969 3.897353 3.408405 4.314039 24 H 4.451586 4.831644 4.110582 2.767227 2.682278 25 H 4.510956 4.885795 4.153482 2.800994 2.693780 26 C 4.475053 5.503178 5.472867 4.471188 4.930113 27 H 3.616507 4.725622 4.911565 4.139241 4.798249 28 H 5.009406 5.860232 5.663102 4.609682 4.907110 29 H 5.246425 6.393691 6.478028 5.510348 5.985284 30 H 4.305392 5.325977 5.255306 4.206129 4.656039 31 H 6.569198 7.524818 7.246238 5.991821 6.119241 32 H 6.377446 7.072494 6.523241 5.171445 5.065669 33 H 6.332820 7.038011 6.502659 5.158916 5.069011 11 12 13 14 15 11 H 0.000000 12 C 3.008360 0.000000 13 C 4.049194 1.542689 0.000000 14 H 4.881405 2.169253 1.090350 0.000000 15 H 3.865532 2.166945 1.090044 1.778627 0.000000 16 H 4.571423 2.165686 1.089450 1.778074 1.777951 17 C 3.040796 1.558686 2.465289 2.638423 2.713733 18 O 4.495510 2.546042 2.935542 2.510964 3.316033 19 H 4.966699 3.480452 3.873550 3.412401 4.094186 20 O 2.535143 2.525209 3.480291 3.767279 3.435095 21 H 3.727895 1.090993 2.184567 2.516753 3.076671 22 H 4.320692 2.606897 2.683325 3.498389 3.316212 23 H 4.970108 4.651214 4.850307 5.810009 5.116460 24 H 4.810073 6.387590 7.120775 8.171251 7.113338 25 H 4.846382 6.444433 6.852075 7.941761 6.606788 26 C 6.439683 6.867037 6.865525 7.882575 6.795067 27 H 5.919145 5.984404 5.874191 6.866965 5.842819 28 H 6.537697 7.244194 7.172467 8.208909 6.936084 29 H 7.471237 7.685748 7.609422 8.579179 7.602530 30 H 6.227784 6.729748 7.149865 8.142482 7.331861 31 H 8.131791 8.992723 9.269769 10.296461 9.276836 32 H 7.278528 8.613494 8.910713 9.986004 8.735758 33 H 7.264297 8.574386 9.119031 10.169844 9.125571 16 17 18 19 20 16 H 0.000000 17 C 3.430117 0.000000 18 O 3.916329 1.465730 0.000000 19 H 4.892171 2.141566 1.025593 0.000000 20 O 4.437187 1.239317 2.306385 2.504087 0.000000 21 H 2.515135 2.147854 2.757585 3.719477 3.179630 22 H 1.975744 4.163766 4.998186 5.996622 5.000936 23 H 4.150990 6.089402 7.189667 8.129213 6.597188 24 H 6.858060 7.321565 8.722848 9.438352 7.229349 25 H 6.574511 7.367259 8.768176 9.478416 7.266157 26 C 6.190046 8.166125 9.366506 10.246393 8.463833 27 H 5.150837 7.336098 8.468035 9.373690 7.737738 28 H 6.582774 8.432810 9.667405 10.497092 8.626512 29 H 6.834401 9.053631 10.194580 11.107869 9.427866 30 H 6.533807 8.030229 9.258600 10.137750 8.309024 31 H 8.633418 10.237807 11.517610 12.369601 10.405507 32 H 8.432218 9.687906 11.048406 11.818735 9.680082 33 H 8.651893 9.660251 11.019008 11.794900 9.662421 21 22 23 24 25 21 H 0.000000 22 H 2.561304 0.000000 23 H 4.745193 2.461526 0.000000 24 H 6.654698 5.354139 3.561438 0.000000 25 H 6.947217 5.417416 3.619051 1.786579 0.000000 26 C 7.188064 4.909579 2.638200 3.494922 2.736800 27 H 6.305058 3.949204 1.902616 3.824838 3.108647 28 H 7.704717 5.537857 3.467623 3.762825 2.513710 29 H 7.921822 5.517407 3.235902 4.312729 3.725406 30 H 6.791798 4.786868 2.407914 2.489225 3.037375 31 H 9.176911 7.067729 4.609195 3.722591 3.696314 32 H 8.984803 7.079837 4.772228 3.065330 2.470929 33 H 8.763275 7.026383 4.715970 2.490019 3.043701 26 27 28 29 30 26 C 0.000000 27 H 1.081576 0.000000 28 H 1.090954 1.764587 0.000000 29 H 1.091165 1.767045 1.778868 0.000000 30 H 2.181927 2.541011 3.072646 2.506987 0.000000 31 H 2.709193 3.713037 3.035961 2.467257 2.497618 32 H 2.713041 3.713267 2.467055 3.046936 3.063836 33 H 3.450460 4.310608 3.709129 3.710512 2.494707 31 32 33 31 H 0.000000 32 H 1.778445 0.000000 33 H 1.778282 1.778652 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 5.539181 -0.388927 -0.185308 2 6 0 4.116969 0.192798 -0.291299 3 6 0 3.088222 -0.924699 0.019271 4 6 0 1.588243 -0.534356 -0.078475 5 6 0 1.120193 0.740808 -0.467437 6 6 0 -0.266283 1.006517 -0.535281 7 6 0 -1.241401 0.024516 -0.224198 8 6 0 -0.761422 -1.258867 0.160642 9 6 0 0.629037 -1.523489 0.227022 10 1 0 0.966277 -2.514800 0.523738 11 1 0 -1.442224 -2.051151 0.407194 12 6 0 -2.718587 0.559130 -0.372267 13 6 0 -2.840543 1.743598 0.608575 14 1 0 -3.819826 2.211025 0.501903 15 1 0 -2.721485 1.385116 1.631077 16 1 0 -2.065330 2.477579 0.391281 17 6 0 -3.931419 -0.366136 -0.052231 18 8 0 -5.242878 0.268904 -0.210858 19 1 0 -6.071597 -0.301191 -0.010715 20 8 0 -3.925608 -1.550079 0.314037 21 1 0 -2.836567 0.893815 -1.403932 22 1 0 -0.595714 1.998326 -0.839212 23 1 0 1.817332 1.525479 -0.726377 24 1 0 3.231358 -1.742992 -0.688012 25 1 0 3.299400 -1.268358 1.033022 26 6 0 4.013015 1.355906 0.726317 27 1 0 3.032385 1.811851 0.709445 28 1 0 4.201578 0.971985 1.729926 29 1 0 4.758807 2.115421 0.486373 30 1 0 3.946307 0.560326 -1.304300 31 1 0 6.272387 0.386176 -0.411484 32 1 0 5.708547 -0.759699 0.826225 33 1 0 5.655029 -1.210304 -0.893570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8649377 0.2178543 0.2011673 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 942.3215463892 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= 513 RedAO= T EigKep= 1.24D-06 NBF= 513 NBsUse= 511 1.00D-06 EigRej= 5.02D-07 NBFU= 511 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000751 -0.000609 0.002075 Ang= 0.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000901 0.000881 -0.002807 Ang= -0.35 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) = -656.864522330 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0056 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 -0.001387974 -0.007760045 0.010454760 2 6 0.008079552 0.015357724 -0.002009410 3 6 -0.017219838 -0.002539917 0.019719736 4 6 0.002852181 0.001634163 -0.000924942 5 6 0.018568104 -0.002754523 0.011812699 6 6 0.011525501 -0.002785413 -0.013063384 7 6 0.001066481 -0.006090726 -0.006177125 8 6 -0.019699505 -0.000686334 -0.003184967 9 6 -0.013496431 0.000918134 0.016500836 10 1 -0.001505808 0.000024742 0.002561128 11 1 0.004327449 -0.000258588 0.005270936 12 6 0.017685432 0.015008016 -0.004461531 13 6 -0.005207415 -0.003888597 0.009862972 14 1 -0.001407260 0.002548259 -0.000317676 15 1 -0.001181868 0.000915353 -0.000291769 16 1 0.001554959 0.003779360 0.003055638 17 6 0.072094144 -0.005954257 0.022929996 18 8 0.005363731 -0.000611544 -0.019928872 19 1 -0.028780053 -0.001031022 -0.045010424 20 8 -0.062017470 -0.000371618 0.008704761 21 1 -0.000544422 0.000564314 0.003663858 22 1 0.001755931 -0.001667567 -0.004611171 23 1 0.001030830 -0.001886936 0.002453682 24 1 0.003344399 0.001441202 -0.004659770 25 1 0.006016577 -0.001025627 -0.000129102 26 6 0.002532958 -0.011804447 -0.003248999 27 1 -0.002128959 0.004943205 0.001723402 28 1 -0.001127219 0.002304331 -0.000313433 29 1 -0.000981106 0.002830235 -0.000064710 30 1 -0.002355136 -0.001312711 0.000159419 31 1 0.000562007 -0.000020850 -0.003279160 32 1 0.000340410 0.000219866 -0.002741724 33 1 0.000339818 -0.000038185 -0.004455653 ------------------------------------------------------------------- Cartesian Forces: Max 0.072094144 RMS 0.013119442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061510426 RMS 0.010978372 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 --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00245 0.00264 0.00369 0.01080 Eigenvalues --- 0.01179 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01768 0.03672 0.03946 Eigenvalues --- 0.04212 0.04470 0.04774 0.05312 0.05495 Eigenvalues --- 0.05603 0.05669 0.05679 0.05684 0.05702 Eigenvalues --- 0.05706 0.05761 0.09726 0.13115 0.15242 Eigenvalues --- 0.15837 0.15986 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16225 Eigenvalues --- 0.17394 0.19386 0.21742 0.22060 0.22951 Eigenvalues --- 0.24084 0.24343 0.24999 0.25000 0.27940 Eigenvalues --- 0.28311 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.32088 0.34146 0.34788 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 0.38179 Eigenvalues --- 0.38721 0.39534 0.41383 0.41579 0.41790 Eigenvalues --- 0.41790 0.47070 0.72339 RFO step: Lambda=-5.87769924D-02 EMin= 2.36542344D-03 Quartic linear search produced a step of -0.01494. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.14965580 RMS(Int)= 0.00497749 Iteration 2 RMS(Cart)= 0.00933989 RMS(Int)= 0.00030570 Iteration 3 RMS(Cart)= 0.00002499 RMS(Int)= 0.00030541 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91062 0.00018 0.00000 0.00041 0.00041 2.91103 R2 2.06104 0.00081 -0.00001 0.00152 0.00152 2.06256 R3 2.06089 0.00122 -0.00001 0.00229 0.00229 2.06317 R4 2.06120 0.00147 -0.00001 0.00276 0.00276 2.06396 R5 2.92973 -0.00202 -0.00010 -0.00384 -0.00394 2.92579 R6 2.92704 -0.00108 -0.00008 -0.00187 -0.00195 2.92509 R7 2.06177 0.00229 -0.00001 0.00428 0.00427 2.06605 R8 2.93477 -0.01087 -0.00012 -0.02305 -0.02317 2.91161 R9 2.06174 0.00183 -0.00001 0.00344 0.00343 2.06517 R10 2.06178 0.00203 -0.00001 0.00381 0.00380 2.06559 R11 2.67007 -0.01577 0.00011 -0.02505 -0.02495 2.64513 R12 2.66699 -0.01458 0.00012 -0.02358 -0.02345 2.64353 R13 2.67082 -0.02083 0.00010 -0.03318 -0.03308 2.63774 R14 2.04297 -0.00182 0.00008 -0.00386 -0.00378 2.03919 R15 2.68045 -0.01704 0.00006 -0.02737 -0.02731 2.65314 R16 2.05675 -0.00409 0.00002 -0.00765 -0.00764 2.04912 R17 2.68949 -0.02831 0.00001 -0.04520 -0.04519 2.64431 R18 2.98183 -0.02183 -0.00036 -0.04585 -0.04621 2.93562 R19 2.67769 -0.02280 0.00007 -0.03668 -0.03661 2.64108 R20 2.02826 0.00592 0.00016 0.01007 0.01023 2.03849 R21 2.05665 -0.00273 0.00002 -0.00515 -0.00513 2.05152 R22 2.91526 0.00920 -0.00003 0.02026 0.02024 2.93550 R23 2.94549 -0.02938 -0.00018 -0.06334 -0.06351 2.88198 R24 2.06168 0.00078 -0.00001 0.00149 0.00148 2.06316 R25 2.06046 -0.00011 0.00000 -0.00018 -0.00019 2.06028 R26 2.05988 0.00023 0.00000 0.00042 0.00042 2.06030 R27 2.05876 -0.00276 0.00001 -0.00514 -0.00513 2.05363 R28 2.76983 -0.06105 0.00032 -0.12188 -0.12155 2.64827 R29 2.34197 -0.06151 0.00033 -0.05938 -0.05904 2.28293 R30 1.93809 -0.04956 0.00023 -0.08279 -0.08256 1.85553 R31 2.04388 0.00235 0.00008 0.00387 0.00395 2.04783 R32 2.06161 0.00136 -0.00001 0.00257 0.00256 2.06417 R33 2.06200 0.00088 -0.00001 0.00170 0.00168 2.06369 A1 1.91566 0.00324 -0.00002 0.01125 0.01115 1.92680 A2 1.91307 0.00190 -0.00001 0.00617 0.00612 1.91919 A3 1.91538 0.00501 -0.00002 0.01779 0.01767 1.93305 A4 1.90663 -0.00294 0.00002 -0.01106 -0.01106 1.89557 A5 1.90616 -0.00383 0.00002 -0.01248 -0.01258 1.89358 A6 1.90685 -0.00346 0.00002 -0.01198 -0.01202 1.89483 A7 1.90360 -0.00224 0.00003 -0.00698 -0.00705 1.89654 A8 1.87588 0.00039 0.00017 0.00240 0.00259 1.87846 A9 1.91299 -0.00130 -0.00001 -0.01450 -0.01455 1.89844 A10 1.94456 0.00398 -0.00017 0.02001 0.01983 1.96439 A11 1.90182 -0.00030 0.00005 -0.00212 -0.00223 1.89959 A12 1.92467 -0.00061 -0.00007 0.00060 0.00049 1.92517 A13 2.03434 0.01513 -0.00061 0.04861 0.04779 2.08212 A14 1.90043 -0.00256 0.00005 -0.00590 -0.00578 1.89465 A15 1.85953 -0.00273 0.00026 -0.00293 -0.00298 1.85655 A16 1.84879 -0.00550 0.00031 -0.01776 -0.01755 1.83124 A17 1.90138 -0.00354 0.00004 -0.00502 -0.00542 1.89596 A18 1.91847 -0.00131 -0.00003 -0.02018 -0.02039 1.89808 A19 2.17015 0.00715 -0.00038 0.01913 0.01871 2.18886 A20 2.05631 -0.00235 0.00019 -0.00731 -0.00715 2.04916 A21 2.05665 -0.00482 0.00019 -0.01202 -0.01188 2.04478 A22 2.10348 0.00132 -0.00004 0.00500 0.00493 2.10841 A23 2.10292 0.00131 -0.00004 0.00462 0.00457 2.10748 A24 2.07675 -0.00264 0.00009 -0.00971 -0.00963 2.06712 A25 2.13378 -0.00213 -0.00020 -0.00449 -0.00469 2.12909 A26 2.07333 -0.00170 0.00010 -0.00732 -0.00723 2.06611 A27 2.07607 0.00383 0.00009 0.01179 0.01187 2.08794 A28 2.03952 0.00329 0.00027 0.00562 0.00586 2.04538 A29 1.96973 0.02211 0.00062 0.05114 0.05171 2.02143 A30 2.27394 -0.02541 -0.00089 -0.05679 -0.05771 2.21622 A31 2.10832 -0.00067 -0.00007 -0.00278 -0.00285 2.10547 A32 2.11045 -0.00310 -0.00008 -0.00988 -0.00997 2.10048 A33 2.06442 0.00377 0.00015 0.01267 0.01282 2.07723 A34 2.12458 0.00300 -0.00015 0.00857 0.00842 2.13300 A35 2.07921 -0.00031 0.00008 -0.00019 -0.00011 2.07910 A36 2.07939 -0.00269 0.00007 -0.00838 -0.00831 2.07108 A37 1.84885 0.02005 0.00030 0.07037 0.07132 1.92017 A38 2.10371 -0.02225 -0.00096 -0.07404 -0.07599 2.02772 A39 1.86911 0.00205 0.00021 0.00731 0.00607 1.87518 A40 1.83767 0.00321 0.00035 0.01529 0.01724 1.85491 A41 1.93600 -0.00720 -0.00011 -0.01304 -0.01369 1.92231 A42 1.86724 0.00391 0.00022 -0.00465 -0.00522 1.86202 A43 1.91553 0.00320 -0.00002 0.01158 0.01148 1.92701 A44 1.91268 0.00009 -0.00001 -0.00037 -0.00038 1.91230 A45 1.91156 0.00540 0.00000 0.01890 0.01882 1.93038 A46 1.90800 -0.00191 0.00001 -0.00727 -0.00726 1.90074 A47 1.90789 -0.00372 0.00001 -0.01137 -0.01151 1.89638 A48 1.90810 -0.00311 0.00001 -0.01164 -0.01163 1.89647 A49 2.00072 -0.02461 0.00046 -0.06242 -0.06195 1.93877 A50 2.24481 -0.00139 -0.00075 0.00055 -0.00020 2.24461 A51 2.03765 0.02600 0.00028 0.06187 0.06215 2.09980 A52 2.04996 -0.03871 0.00022 -0.13428 -0.13406 1.91590 A53 1.94674 0.00671 -0.00018 0.02559 0.02528 1.97202 A54 1.90554 0.00093 0.00003 0.00180 0.00180 1.90734 A55 1.90958 0.00224 0.00001 0.00744 0.00735 1.91693 A56 1.89591 -0.00367 0.00007 -0.01252 -0.01251 1.88340 A57 1.89952 -0.00362 0.00006 -0.01031 -0.01043 1.88909 A58 1.90616 -0.00281 0.00002 -0.01289 -0.01286 1.89330 D1 3.13196 -0.00179 0.00005 -0.01049 -0.01038 3.12158 D2 -1.04074 0.00193 -0.00003 0.01101 0.01098 -1.02976 D3 1.05117 0.00070 -0.00002 0.00492 0.00489 1.05607 D4 -1.05715 -0.00223 0.00005 -0.01331 -0.01322 -1.07037 D5 1.05334 0.00150 -0.00003 0.00819 0.00814 1.06147 D6 -3.13793 0.00027 -0.00002 0.00210 0.00205 -3.13589 D7 1.03703 -0.00221 0.00005 -0.01320 -0.01312 1.02391 D8 -3.13567 0.00152 -0.00003 0.00830 0.00824 -3.12743 D9 -1.04376 0.00028 -0.00002 0.00221 0.00215 -1.04161 D10 -3.11218 0.00504 -0.00014 0.05222 0.05211 -3.06007 D11 -1.02323 0.00615 -0.00012 0.05744 0.05734 -0.96590 D12 1.04510 0.00176 0.00001 0.02893 0.02886 1.07396 D13 1.10304 0.00357 -0.00027 0.04155 0.04134 1.14438 D14 -3.09120 0.00468 -0.00025 0.04677 0.04657 -3.04463 D15 -1.02286 0.00030 -0.00012 0.01827 0.01809 -1.00478 D16 -1.02446 0.00196 -0.00011 0.02925 0.02918 -0.99528 D17 1.06448 0.00306 -0.00009 0.03448 0.03441 1.09890 D18 3.13282 -0.00132 0.00004 0.00597 0.00593 3.13875 D19 -3.13740 -0.00008 -0.00002 -0.00337 -0.00340 -3.14079 D20 -1.04199 0.00019 -0.00003 -0.00166 -0.00170 -1.04370 D21 1.04321 -0.00133 0.00002 -0.01182 -0.01189 1.03132 D22 -1.05289 -0.00026 0.00003 0.00127 0.00135 -1.05154 D23 1.04251 0.00001 0.00002 0.00298 0.00304 1.04556 D24 3.12771 -0.00151 0.00007 -0.00718 -0.00714 3.12057 D25 1.06133 0.00160 -0.00007 0.01237 0.01234 1.07366 D26 -3.12646 0.00187 -0.00008 0.01408 0.01403 -3.11242 D27 -1.04126 0.00035 -0.00003 0.00392 0.00385 -1.03741 D28 0.03644 0.00291 -0.00018 0.03790 0.03766 0.07410 D29 -3.11816 0.00128 -0.00011 0.02021 0.01995 -3.09820 D30 -2.08003 0.00073 -0.00008 0.02797 0.02808 -2.05195 D31 1.04857 -0.00090 -0.00001 0.01028 0.01036 1.05893 D32 2.14020 0.00705 -0.00023 0.06382 0.06360 2.20380 D33 -1.01439 0.00542 -0.00016 0.04613 0.04589 -0.96850 D34 3.13606 -0.00074 0.00003 -0.00793 -0.00806 3.12801 D35 0.00421 0.00031 -0.00002 0.00242 0.00239 0.00661 D36 0.00747 0.00088 -0.00004 0.00973 0.00958 0.01706 D37 -3.12437 0.00192 -0.00009 0.02008 0.02003 -3.10434 D38 -3.13789 0.00066 -0.00002 0.00767 0.00744 -3.13045 D39 0.00637 0.00063 -0.00003 0.00735 0.00722 0.01359 D40 -0.00844 -0.00077 0.00004 -0.00861 -0.00855 -0.01699 D41 3.13582 -0.00080 0.00003 -0.00893 -0.00877 3.12705 D42 -0.00170 0.00006 0.00001 0.00060 0.00065 -0.00105 D43 -3.14055 0.00084 0.00000 0.00826 0.00837 -3.13218 D44 3.13029 -0.00095 0.00006 -0.00952 -0.00948 3.12081 D45 -0.00855 -0.00017 0.00004 -0.00186 -0.00177 -0.01032 D46 -0.00328 -0.00115 0.00002 -0.01203 -0.01210 -0.01538 D47 3.14066 0.00022 0.00001 0.00245 0.00303 -3.13950 D48 3.13556 -0.00194 0.00003 -0.01972 -0.01994 3.11562 D49 -0.00369 -0.00057 0.00002 -0.00524 -0.00481 -0.00850 D50 0.00237 0.00126 -0.00001 0.01310 0.01311 0.01548 D51 -3.13835 0.00099 -0.00002 0.01060 0.01051 -3.12784 D52 3.14113 -0.00031 0.00000 -0.00419 -0.00375 3.13738 D53 0.00041 -0.00058 0.00000 -0.00669 -0.00634 -0.00594 D54 -1.04545 -0.00184 0.00000 -0.03424 -0.03534 -1.08079 D55 -3.12464 -0.00826 -0.00009 -0.06480 -0.06393 3.09462 D56 1.02183 0.00096 0.00012 -0.01023 -0.00988 1.01196 D57 2.09889 -0.00030 -0.00002 -0.01745 -0.01863 2.08026 D58 0.01970 -0.00672 -0.00010 -0.04801 -0.04722 -0.02752 D59 -2.11701 0.00250 0.00011 0.00656 0.00683 -2.11018 D60 0.00355 -0.00030 -0.00002 -0.00298 -0.00293 0.00062 D61 -3.14071 -0.00028 0.00000 -0.00265 -0.00270 3.13978 D62 -3.13889 -0.00005 -0.00001 -0.00056 -0.00038 -3.13927 D63 0.00003 -0.00002 0.00000 -0.00023 -0.00015 -0.00011 D64 3.06654 0.00820 0.00037 0.03091 0.03080 3.09734 D65 -1.12120 0.00789 0.00037 0.02891 0.02875 -1.09245 D66 0.97192 0.00745 0.00038 0.02603 0.02584 0.99776 D67 -0.96973 -0.00478 -0.00039 -0.00751 -0.00735 -0.97709 D68 1.12572 -0.00510 -0.00039 -0.00951 -0.00941 1.11631 D69 -3.06435 -0.00553 -0.00039 -0.01239 -0.01231 -3.07667 D70 1.04418 -0.00189 0.00001 -0.01082 -0.01074 1.03344 D71 3.13963 -0.00221 0.00001 -0.01283 -0.01280 3.12683 D72 -1.05044 -0.00264 0.00002 -0.01570 -0.01570 -1.06615 D73 3.12392 0.00897 0.00009 0.04350 0.04296 -3.11631 D74 -0.01659 0.00912 0.00009 0.04527 0.04472 0.02812 D75 1.03916 -0.00595 0.00003 -0.01484 -0.01463 1.02453 D76 -2.10135 -0.00581 0.00003 -0.01307 -0.01287 -2.11422 D77 -1.02165 -0.00112 -0.00012 -0.00521 -0.00486 -1.02651 D78 2.12103 -0.00098 -0.00013 -0.00343 -0.00311 2.11792 D79 -3.14092 0.00003 0.00000 0.00035 0.00037 -3.14055 D80 -0.00028 -0.00011 0.00000 -0.00123 -0.00125 -0.00153 Item Value Threshold Converged? Maximum Force 0.061510 0.000450 NO RMS Force 0.010978 0.000300 NO Maximum Displacement 0.777464 0.001800 NO RMS Displacement 0.148560 0.001200 NO Predicted change in Energy=-3.141333D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093446 -0.070179 -0.105035 2 6 0 -0.128426 0.050821 1.414546 3 6 0 1.249772 0.030032 2.119707 4 6 0 1.308969 0.028030 3.659324 5 6 0 0.202197 -0.040788 4.513485 6 6 0 0.368445 -0.052195 5.899334 7 6 0 1.637855 0.002838 6.496612 8 6 0 2.744984 0.051246 5.642222 9 6 0 2.574155 0.062860 4.255149 10 1 0 3.455318 0.102524 3.622263 11 1 0 3.744582 0.081784 6.046589 12 6 0 1.656430 -0.021276 8.049775 13 6 0 0.911297 1.221368 8.609825 14 1 0 0.881561 1.187865 9.699156 15 1 0 1.429238 2.128777 8.298334 16 1 0 -0.108198 1.256923 8.235189 17 6 0 3.032991 -0.026097 8.706218 18 8 0 2.925501 -0.081325 10.102404 19 1 0 3.821196 -0.082545 10.504728 20 8 0 4.119464 0.012919 8.179443 21 1 0 1.153771 -0.936424 8.368855 22 1 0 -0.515657 -0.115333 6.523980 23 1 0 -0.798758 -0.104968 4.115474 24 1 0 1.781969 -0.875012 1.816445 25 1 0 1.798037 0.900509 1.750304 26 6 0 -0.906989 1.363748 1.671519 27 1 0 -1.110494 1.536466 2.721796 28 1 0 -0.322803 2.208298 1.299226 29 1 0 -1.859675 1.339989 1.138216 30 1 0 -0.711920 -0.808996 1.754491 31 1 0 -0.863589 -0.078818 -0.629719 32 1 0 0.680281 0.777332 -0.464679 33 1 0 0.628921 -0.991133 -0.345889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540452 0.000000 3 C 2.509304 1.548261 0.000000 4 C 3.956961 2.665643 1.540756 0.000000 5 C 4.619894 3.117873 2.613925 1.399740 0.000000 6 C 6.010690 4.513405 3.881892 2.430775 1.395832 7 C 6.780285 5.380469 4.394160 2.856397 2.448634 8 C 6.330589 5.111725 3.826777 2.448379 2.783574 9 C 5.018249 3.920857 2.513003 1.398898 2.388235 10 H 5.022426 4.209503 2.669713 2.147961 3.376035 11 H 7.155164 6.037961 4.652651 3.410885 3.861855 12 C 8.303387 6.871476 5.944217 4.404454 3.823679 13 C 8.847924 7.363644 6.607230 5.107804 4.344636 14 H 9.915945 8.423047 7.676211 6.165020 5.372365 15 H 8.788422 7.357361 6.527815 5.093919 4.531856 16 H 8.447556 6.926491 6.383453 4.945411 3.953667 17 C 9.288759 7.947890 6.823866 5.333509 5.058915 18 O 10.593039 9.209930 8.157446 6.643675 6.217238 19 H 11.245592 9.912049 8.771173 7.292672 6.999563 20 O 9.211314 7.988106 6.704911 5.322648 5.365362 21 H 8.583792 7.140105 6.324169 4.809776 4.070815 22 H 6.657093 5.126780 4.747157 3.399422 2.136109 23 H 4.313923 2.787226 2.863178 2.160620 1.079094 24 H 2.681595 2.160624 1.092843 2.106043 3.235063 25 H 2.700027 2.132126 1.093061 2.155171 3.326847 26 C 2.492622 1.547894 2.575128 3.262818 3.358539 27 H 3.467241 2.209187 2.864038 3.001357 2.724158 28 H 2.708629 2.169283 2.809096 3.603652 3.957963 29 H 2.710891 2.176129 3.513968 4.256469 4.189308 30 H 2.156920 1.093304 2.164621 2.900516 3.006293 31 H 1.091460 2.176302 3.469508 4.809087 5.252609 32 H 1.091785 2.171016 2.749878 4.238408 5.067544 33 H 1.092199 2.181369 2.739963 4.188424 4.969786 6 7 8 9 10 6 C 0.000000 7 C 1.403984 0.000000 8 C 2.392643 1.399307 0.000000 9 C 2.753496 2.429900 1.397601 0.000000 10 H 3.838981 3.402204 2.141830 1.085618 0.000000 11 H 3.382002 2.155702 1.078723 2.139980 2.441610 12 C 2.506842 1.553461 2.643203 3.904931 4.780605 13 C 3.043585 2.545265 3.679438 4.803170 5.709609 14 H 4.029849 3.497508 4.606839 5.811000 6.688110 15 H 3.411322 2.794519 3.619703 4.682541 5.484190 16 H 2.719779 2.764794 4.039528 4.945860 5.942253 17 C 3.870282 2.613351 3.078474 4.475540 5.103087 18 O 4.919876 3.829733 4.465802 5.859575 6.504362 19 H 5.756045 4.565004 4.981977 6.374440 6.894667 20 O 4.390134 2.998401 2.885854 4.217885 4.606192 21 H 2.738089 2.149848 3.307866 4.465270 5.376492 22 H 1.084346 2.156925 3.381867 3.837484 4.923014 23 H 2.132441 3.408595 3.861796 3.379973 4.287596 24 H 4.398302 4.763964 4.052397 2.730282 2.648897 25 H 4.490638 4.833105 4.094506 2.752865 2.624422 26 C 4.637461 5.622262 5.552121 4.526126 4.942248 27 H 3.848097 4.914740 5.059592 4.254330 4.869669 28 H 5.171909 5.976709 5.738101 4.661840 4.909683 29 H 5.437917 6.537055 6.568851 5.568230 5.995912 30 H 4.349674 5.354271 5.273011 4.220392 4.656749 31 H 6.644333 7.553045 7.237124 5.974956 6.063431 32 H 6.425420 7.069396 6.487252 5.135563 4.985910 33 H 6.320781 6.987542 6.435973 5.105330 4.993080 11 12 13 14 15 11 H 0.000000 12 C 2.895471 0.000000 13 C 3.987021 1.553398 0.000000 14 H 4.770907 2.186985 1.090251 0.000000 15 H 3.823788 2.176264 1.090266 1.774138 0.000000 16 H 4.584195 2.186798 1.086733 1.768500 1.768566 17 C 2.755291 1.525077 2.463137 2.662382 2.716960 18 O 4.140910 2.414008 2.825211 2.439497 3.221494 19 H 4.461824 3.273646 3.709226 3.302173 3.934410 20 O 2.166643 2.466682 3.455129 3.764843 3.424661 21 H 3.625185 1.091775 2.184703 2.521191 3.078361 22 H 4.291433 2.656098 2.858972 3.705710 3.459332 23 H 4.940245 4.638284 4.988251 5.972637 5.239265 24 H 4.760402 6.292776 7.162604 8.197764 7.152765 25 H 4.787214 6.368129 6.924037 8.006669 6.672432 26 C 6.513201 7.012243 7.174018 8.226348 7.068090 27 H 6.061528 6.202402 6.233443 7.264527 6.156204 28 H 6.603268 7.379585 7.479432 8.546964 7.215503 29 H 7.555323 7.873099 7.969774 8.990395 7.918739 30 H 6.251080 6.772014 7.331631 8.345318 7.485783 31 H 8.113823 9.038110 9.497889 10.551573 9.478432 32 H 7.229824 8.607356 9.088298 10.174114 8.898187 33 H 7.191821 8.513729 9.229286 10.281770 9.224801 16 17 18 19 20 16 H 0.000000 17 C 3.425650 0.000000 18 O 3.805356 1.401406 0.000000 19 H 4.731292 1.964457 0.981904 0.000000 20 O 4.407242 1.208073 2.265438 2.346279 0.000000 21 H 2.534009 2.115177 2.622101 3.522246 3.119690 22 H 2.230997 4.166896 4.964659 5.886911 4.923551 23 H 4.393595 5.980255 7.050816 7.884608 6.381117 24 H 7.022689 7.053700 8.402066 8.959503 6.836669 25 H 6.768641 7.125198 8.484854 9.038777 6.892798 26 C 6.612961 8.181815 9.373155 10.122898 8.333249 27 H 5.610726 7.444688 8.566206 9.355041 7.711003 28 H 7.004196 8.433113 9.658665 10.351906 8.478845 29 H 7.310376 9.114769 10.260347 11.046603 9.332207 30 H 6.828759 7.934973 9.134987 9.881473 8.080706 31 H 8.996745 10.116612 11.381375 12.079865 10.121293 32 H 8.748681 9.501900 10.837046 11.442579 9.334514 33 H 8.901237 9.415492 10.736334 11.346896 9.266785 21 22 23 24 25 21 H 0.000000 22 H 2.620065 0.000000 23 H 4.753413 2.425110 0.000000 24 H 6.582741 5.293117 3.540996 0.000000 25 H 6.898885 5.401212 3.653540 1.776825 0.000000 26 C 7.375082 5.087947 2.853376 3.501934 2.745535 27 H 6.567447 4.187944 2.175735 3.873142 3.131739 28 H 7.877131 5.721408 3.675457 3.768870 2.532142 29 H 8.157515 5.738537 3.475271 4.315993 3.734521 30 H 6.873634 4.823662 2.465246 2.495532 3.036825 31 H 9.261726 7.162249 4.745708 3.690071 3.702411 32 H 9.010687 7.146221 4.893241 3.024481 2.484090 33 H 8.730706 7.019415 4.767318 2.453303 3.056005 26 27 28 29 30 26 C 0.000000 27 H 1.083665 0.000000 28 H 1.092309 1.759409 0.000000 29 H 1.092057 1.762839 1.772529 0.000000 30 H 2.183061 2.568216 3.076157 2.513021 0.000000 31 H 2.716354 3.728641 3.040424 2.476044 2.498124 32 H 2.725188 3.733200 2.482982 3.055688 3.062577 33 H 3.460408 4.338781 3.721363 3.718845 2.498525 31 32 33 31 H 0.000000 32 H 1.773066 0.000000 33 H 1.772135 1.773195 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 5.475179 -0.542091 -0.224095 2 6 0 4.108607 0.167048 -0.275082 3 6 0 2.999463 -0.873102 0.016467 4 6 0 1.521969 -0.447015 -0.080446 5 6 0 1.065618 0.808359 -0.498842 6 6 0 -0.300600 1.086447 -0.565631 7 6 0 -1.271487 0.132275 -0.221972 8 6 0 -0.815374 -1.129044 0.176896 9 6 0 0.553472 -1.403290 0.242768 10 1 0 0.871870 -2.392156 0.557936 11 1 0 -1.517628 -1.904475 0.439933 12 6 0 -2.749190 0.593555 -0.351808 13 6 0 -3.020732 1.784539 0.607809 14 1 0 -4.043737 2.142482 0.489546 15 1 0 -2.876178 1.462577 1.639372 16 1 0 -2.339179 2.605334 0.401001 17 6 0 -3.811393 -0.455967 -0.041828 18 8 0 -5.100586 0.062617 -0.223460 19 1 0 -5.768203 -0.627504 -0.018138 20 8 0 -3.659189 -1.598788 0.319052 21 1 0 -2.905949 0.901871 -1.387347 22 1 0 -0.610644 2.069035 -0.903566 23 1 0 1.761725 1.577860 -0.795062 24 1 0 3.101466 -1.698307 -0.692715 25 1 0 3.188564 -1.250785 1.024622 26 6 0 4.136042 1.312984 0.765135 27 1 0 3.209044 1.872995 0.802432 28 1 0 4.315962 0.894649 1.757992 29 1 0 4.945550 2.007313 0.530206 30 1 0 3.958856 0.570506 -1.280124 31 1 0 6.278165 0.162999 -0.446237 32 1 0 5.642318 -0.958083 0.771400 33 1 0 5.516749 -1.355128 -0.952203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8621769 0.2232282 0.2060667 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 952.0617116093 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= 513 RedAO= T EigKep= 1.05D-06 NBF= 513 NBsUse= 511 1.00D-06 EigRej= 3.43D-07 NBFU= 511 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000606 -0.000521 -0.002147 Ang= 0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.892867271 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001433027 -0.005625790 0.006699869 2 6 0.005372565 0.009970081 -0.000632114 3 6 -0.011904767 -0.001671745 0.011681064 4 6 0.000720423 0.001834316 -0.005361986 5 6 0.006321146 -0.001384647 0.002399985 6 6 0.004667759 -0.001231603 -0.003437532 7 6 -0.005166883 -0.003664316 0.005064021 8 6 -0.001787466 0.000744914 -0.002915552 9 6 -0.004109037 0.001301294 0.005396104 10 1 -0.000021720 0.000081012 0.000439555 11 1 -0.000708696 -0.000173063 0.000507234 12 6 0.008869536 0.012163600 -0.010486738 13 6 -0.000965176 -0.004904474 0.003165819 14 1 -0.000596091 0.000720148 -0.000887333 15 1 -0.000602984 0.000988219 -0.000356683 16 1 -0.000838858 0.000810342 -0.000866438 17 6 0.015474080 -0.006337507 0.016956672 18 8 0.002657528 -0.000619964 -0.015452034 19 1 -0.009089869 0.000175147 -0.011966944 20 8 -0.010827058 0.000622795 0.006427394 21 1 -0.001203163 0.000452118 0.003414959 22 1 -0.000275952 -0.000294411 -0.000250347 23 1 -0.001754550 0.000070632 -0.001160302 24 1 0.002190395 0.001558689 -0.005201746 25 1 0.004926508 -0.001250429 0.000501336 26 6 0.003097424 -0.008961526 -0.001773791 27 1 -0.000841519 0.001230315 0.003621922 28 1 -0.000686678 0.001507146 -0.000375166 29 1 -0.000354488 0.001512878 -0.000139308 30 1 -0.002147065 0.000089188 0.000531708 31 1 0.000371945 0.000072794 -0.001721295 32 1 0.000371426 0.000165313 -0.001692125 33 1 0.000274310 0.000048534 -0.002130208 ------------------------------------------------------------------- Cartesian Forces: Max 0.016956672 RMS 0.005038235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026807019 RMS 0.003426683 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= -2.83D-02 DEPred=-3.14D-02 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 5.0454D-01 1.0847D+00 Trust test= 9.02D-01 RLast= 3.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00259 0.00265 0.00369 0.01087 Eigenvalues --- 0.01179 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01773 0.03373 0.03806 Eigenvalues --- 0.04264 0.04449 0.04907 0.05245 0.05298 Eigenvalues --- 0.05334 0.05516 0.05535 0.05589 0.05634 Eigenvalues --- 0.05686 0.06043 0.10198 0.13365 0.14809 Eigenvalues --- 0.15787 0.15865 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16231 0.16801 Eigenvalues --- 0.17576 0.19518 0.21891 0.22108 0.22899 Eigenvalues --- 0.24052 0.24221 0.24877 0.26529 0.27170 Eigenvalues --- 0.27647 0.28509 0.28519 0.28519 0.28519 Eigenvalues --- 0.29107 0.31583 0.33127 0.34780 0.34796 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 0.35137 0.37192 Eigenvalues --- 0.38314 0.38982 0.40367 0.41740 0.41787 Eigenvalues --- 0.42383 0.43227 0.73404 RFO step: Lambda=-7.61603461D-03 EMin= 2.36503119D-03 Quartic linear search produced a step of 0.27933. Iteration 1 RMS(Cart)= 0.09224757 RMS(Int)= 0.00313281 Iteration 2 RMS(Cart)= 0.00579431 RMS(Int)= 0.00030404 Iteration 3 RMS(Cart)= 0.00002363 RMS(Int)= 0.00030376 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91103 -0.00078 0.00011 -0.00345 -0.00334 2.90770 R2 2.06256 0.00050 0.00042 0.00139 0.00181 2.06437 R3 2.06317 0.00088 0.00064 0.00256 0.00320 2.06637 R4 2.06396 0.00057 0.00077 0.00135 0.00212 2.06607 R5 2.92579 -0.00466 -0.00110 -0.01911 -0.02021 2.90558 R6 2.92509 -0.00439 -0.00054 -0.01824 -0.01878 2.90631 R7 2.06605 0.00124 0.00119 0.00336 0.00455 2.07060 R8 2.91161 -0.00934 -0.00647 -0.03385 -0.04032 2.87129 R9 2.06517 0.00122 0.00096 0.00348 0.00444 2.06961 R10 2.06559 0.00130 0.00106 0.00369 0.00476 2.07034 R11 2.64513 -0.00559 -0.00697 -0.01171 -0.01868 2.62645 R12 2.64353 -0.00351 -0.00655 -0.00563 -0.01219 2.63134 R13 2.63774 -0.00536 -0.00924 -0.00869 -0.01793 2.61981 R14 2.03919 0.00205 -0.00106 0.00821 0.00715 2.04634 R15 2.65314 -0.00513 -0.00763 -0.00783 -0.01545 2.63769 R16 2.04912 0.00010 -0.00213 0.00203 -0.00010 2.04902 R17 2.64431 -0.00413 -0.01262 -0.00067 -0.01329 2.63101 R18 2.93562 -0.01008 -0.01291 -0.02516 -0.03807 2.89755 R19 2.64108 -0.00569 -0.01023 -0.00814 -0.01837 2.62271 R20 2.03849 -0.00047 0.00286 -0.00533 -0.00247 2.03602 R21 2.05152 -0.00027 -0.00143 0.00033 -0.00111 2.05041 R22 2.93550 -0.00008 0.00565 -0.00489 0.00077 2.93626 R23 2.88198 -0.00333 -0.01774 0.00602 -0.01172 2.87026 R24 2.06316 0.00117 0.00041 0.00368 0.00410 2.06725 R25 2.06028 -0.00089 -0.00005 -0.00321 -0.00326 2.05702 R26 2.06030 0.00064 0.00012 0.00219 0.00230 2.06261 R27 2.05363 0.00111 -0.00143 0.00483 0.00340 2.05702 R28 2.64827 -0.02681 -0.03395 -0.07065 -0.10460 2.54367 R29 2.28293 -0.01252 -0.01649 -0.01118 -0.02767 2.25526 R30 1.85553 -0.01319 -0.02306 -0.02198 -0.04504 1.81049 R31 2.04783 0.00386 0.00110 0.01268 0.01379 2.06162 R32 2.06417 0.00093 0.00072 0.00267 0.00339 2.06755 R33 2.06369 0.00034 0.00047 0.00080 0.00128 2.06496 A1 1.92680 0.00161 0.00311 0.00799 0.01100 1.93781 A2 1.91919 0.00127 0.00171 0.00675 0.00839 1.92758 A3 1.93305 0.00235 0.00494 0.01236 0.01717 1.95021 A4 1.89557 -0.00168 -0.00309 -0.01014 -0.01326 1.88231 A5 1.89358 -0.00188 -0.00351 -0.00839 -0.01206 1.88152 A6 1.89483 -0.00185 -0.00336 -0.00947 -0.01292 1.88191 A7 1.89654 -0.00041 -0.00197 0.01455 0.01216 1.90871 A8 1.87846 0.00361 0.00072 0.03969 0.04034 1.91881 A9 1.89844 -0.00174 -0.00406 -0.01239 -0.01609 1.88235 A10 1.96439 -0.00119 0.00554 -0.00815 -0.00345 1.96094 A11 1.89959 0.00092 -0.00062 -0.00511 -0.00591 1.89368 A12 1.92517 -0.00122 0.00014 -0.02788 -0.02763 1.89753 A13 2.08212 -0.00381 0.01335 -0.03072 -0.01737 2.06475 A14 1.89465 -0.00027 -0.00161 -0.00093 -0.00244 1.89221 A15 1.85655 0.00373 -0.00083 0.02688 0.02596 1.88251 A16 1.83124 0.00342 -0.00490 0.03863 0.03377 1.86501 A17 1.89596 -0.00030 -0.00151 -0.00775 -0.00926 1.88670 A18 1.89808 -0.00307 -0.00570 -0.02896 -0.03458 1.86349 A19 2.18886 -0.00369 0.00523 -0.02234 -0.01713 2.17174 A20 2.04916 0.00408 -0.00200 0.02204 0.02003 2.06919 A21 2.04478 -0.00040 -0.00332 0.00068 -0.00269 2.04209 A22 2.10841 0.00039 0.00138 0.00024 0.00158 2.10999 A23 2.10748 -0.00064 0.00128 -0.00600 -0.00474 2.10274 A24 2.06712 0.00025 -0.00269 0.00600 0.00330 2.07042 A25 2.12909 -0.00004 -0.00131 0.00293 0.00161 2.13070 A26 2.06611 -0.00036 -0.00202 -0.00155 -0.00358 2.06253 A27 2.08794 0.00040 0.00332 -0.00130 0.00200 2.08994 A28 2.04538 0.00024 0.00164 -0.00332 -0.00172 2.04366 A29 2.02143 0.00219 0.01444 -0.01016 0.00424 2.02567 A30 2.21622 -0.00244 -0.01612 0.01378 -0.00238 2.21384 A31 2.10547 -0.00050 -0.00080 -0.00024 -0.00105 2.10443 A32 2.10048 -0.00050 -0.00278 0.00025 -0.00253 2.09795 A33 2.07723 0.00100 0.00358 -0.00001 0.00357 2.08081 A34 2.13300 0.00030 0.00235 0.00013 0.00245 2.13546 A35 2.07910 0.00020 -0.00003 0.00140 0.00137 2.08047 A36 2.07108 -0.00050 -0.00232 -0.00151 -0.00383 2.06725 A37 1.92017 0.00009 0.01992 -0.00441 0.01344 1.93361 A38 2.02772 -0.00016 -0.02123 0.05867 0.03555 2.06327 A39 1.87518 0.00061 0.00170 -0.01900 -0.01730 1.85789 A40 1.85491 0.00406 0.00482 0.03689 0.04056 1.89547 A41 1.92231 -0.00248 -0.00382 -0.04108 -0.04456 1.87775 A42 1.86202 -0.00243 -0.00146 -0.03675 -0.03750 1.82452 A43 1.92701 0.00130 0.00321 0.00838 0.01152 1.93853 A44 1.91230 0.00076 -0.00011 0.00489 0.00475 1.91705 A45 1.93038 0.00001 0.00526 -0.00742 -0.00219 1.92819 A46 1.90074 -0.00065 -0.00203 0.00174 -0.00036 1.90038 A47 1.89638 -0.00049 -0.00322 0.00115 -0.00211 1.89427 A48 1.89647 -0.00100 -0.00325 -0.00893 -0.01218 1.88429 A49 1.93877 -0.00695 -0.01731 -0.02107 -0.03900 1.89977 A50 2.24461 0.00465 -0.00006 0.02997 0.02927 2.27389 A51 2.09980 0.00230 0.01736 -0.00874 0.00802 2.10782 A52 1.91590 -0.01335 -0.03745 -0.05339 -0.09083 1.82507 A53 1.97202 0.00032 0.00706 -0.00731 -0.00029 1.97173 A54 1.90734 0.00140 0.00050 0.01006 0.01052 1.91786 A55 1.91693 0.00159 0.00205 0.00958 0.01157 1.92850 A56 1.88340 -0.00092 -0.00349 -0.00266 -0.00617 1.87723 A57 1.88909 -0.00086 -0.00291 -0.00273 -0.00570 1.88338 A58 1.89330 -0.00168 -0.00359 -0.00743 -0.01108 1.88222 D1 3.12158 -0.00002 -0.00290 -0.00446 -0.00756 3.11402 D2 -1.02976 0.00047 0.00307 0.01800 0.02132 -1.00844 D3 1.05607 0.00010 0.00137 0.00043 0.00184 1.05791 D4 -1.07037 -0.00027 -0.00369 -0.00769 -0.01163 -1.08200 D5 1.06147 0.00021 0.00227 0.01477 0.01724 1.07872 D6 -3.13589 -0.00016 0.00057 -0.00280 -0.00223 -3.13812 D7 1.02391 -0.00025 -0.00367 -0.00723 -0.01114 1.01277 D8 -3.12743 0.00023 0.00230 0.01523 0.01774 -3.10970 D9 -1.04161 -0.00014 0.00060 -0.00233 -0.00174 -1.04335 D10 -3.06007 0.00224 0.01455 0.00109 0.01553 -3.04454 D11 -0.96590 0.00392 0.01602 0.03058 0.04654 -0.91935 D12 1.07396 0.00216 0.00806 0.01043 0.01842 1.09238 D13 1.14438 -0.00126 0.01155 -0.05300 -0.04143 1.10294 D14 -3.04463 0.00042 0.01301 -0.02351 -0.01042 -3.05506 D15 -1.00478 -0.00133 0.00505 -0.04366 -0.03854 -1.04332 D16 -0.99528 0.00045 0.00815 -0.00839 -0.00025 -0.99553 D17 1.09890 0.00212 0.00961 0.02110 0.03076 1.12965 D18 3.13875 0.00037 0.00166 0.00095 0.00264 3.14139 D19 -3.14079 -0.00049 -0.00095 -0.01739 -0.01847 3.12392 D20 -1.04370 -0.00049 -0.00048 -0.01853 -0.01916 -1.06285 D21 1.03132 -0.00074 -0.00332 -0.01577 -0.01923 1.01209 D22 -1.05154 0.00067 0.00038 0.02189 0.02225 -1.02929 D23 1.04556 0.00067 0.00085 0.02075 0.02157 1.06712 D24 3.12057 0.00042 -0.00200 0.02351 0.02150 -3.14112 D25 1.07366 0.00014 0.00345 -0.01033 -0.00671 1.06696 D26 -3.11242 0.00015 0.00392 -0.01147 -0.00739 -3.11982 D27 -1.03741 -0.00010 0.00107 -0.00871 -0.00746 -1.04488 D28 0.07410 0.00055 0.01052 -0.00495 0.00549 0.07959 D29 -3.09820 0.00022 0.00557 0.01032 0.01578 -3.08242 D30 -2.05195 0.00061 0.00784 -0.01528 -0.00740 -2.05935 D31 1.05893 0.00028 0.00290 -0.00001 0.00290 1.06183 D32 2.20380 0.00255 0.01777 0.00210 0.01995 2.22376 D33 -0.96850 0.00222 0.01282 0.01737 0.03024 -0.93826 D34 3.12801 -0.00028 -0.00225 -0.00224 -0.00464 3.12337 D35 0.00661 -0.00023 0.00067 -0.01632 -0.01571 -0.00911 D36 0.01706 -0.00003 0.00268 -0.01782 -0.01515 0.00190 D37 -3.10434 0.00002 0.00560 -0.03189 -0.02623 -3.13057 D38 -3.13045 0.00041 0.00208 0.00500 0.00693 -3.12352 D39 0.01359 0.00028 0.00202 -0.00210 -0.00020 0.01339 D40 -0.01699 0.00004 -0.00239 0.01853 0.01616 -0.00083 D41 3.12705 -0.00009 -0.00245 0.01143 0.00903 3.13608 D42 -0.00105 0.00009 0.00018 0.00397 0.00415 0.00310 D43 -3.13218 0.00013 0.00234 -0.00367 -0.00130 -3.13348 D44 3.12081 0.00004 -0.00265 0.01759 0.01493 3.13574 D45 -0.01032 0.00007 -0.00049 0.00995 0.00948 -0.00084 D46 -0.01538 -0.00018 -0.00338 0.00985 0.00647 -0.00891 D47 -3.13950 -0.00003 0.00085 -0.00683 -0.00583 3.13786 D48 3.11562 -0.00022 -0.00557 0.01759 0.01197 3.12759 D49 -0.00850 -0.00007 -0.00134 0.00091 -0.00033 -0.00883 D50 0.01548 0.00019 0.00366 -0.00931 -0.00563 0.00985 D51 -3.12784 0.00016 0.00294 -0.00850 -0.00560 -3.13343 D52 3.13738 0.00008 -0.00105 0.00919 0.00825 -3.13755 D53 -0.00594 0.00004 -0.00177 0.00999 0.00829 0.00235 D54 -1.08079 0.00161 -0.00987 0.01619 0.00619 -1.07459 D55 3.09462 -0.00373 -0.01786 -0.07125 -0.08903 3.00559 D56 1.01196 -0.00097 -0.00276 -0.04737 -0.05003 0.96192 D57 2.08026 0.00173 -0.00520 -0.00215 -0.00751 2.07275 D58 -0.02752 -0.00361 -0.01319 -0.08959 -0.10274 -0.13025 D59 -2.11018 -0.00084 0.00191 -0.06571 -0.06374 -2.17391 D60 0.00062 -0.00012 -0.00082 -0.00505 -0.00588 -0.00525 D61 3.13978 0.00001 -0.00075 0.00202 0.00121 3.14099 D62 -3.13927 -0.00009 -0.00011 -0.00584 -0.00591 3.13801 D63 -0.00011 0.00004 -0.00004 0.00123 0.00118 0.00107 D64 3.09734 -0.00126 0.00860 -0.06742 -0.05913 3.03821 D65 -1.09245 -0.00076 0.00803 -0.05694 -0.04920 -1.14165 D66 0.99776 -0.00151 0.00722 -0.06950 -0.06261 0.93515 D67 -0.97709 0.00132 -0.00205 0.02718 0.02557 -0.95151 D68 1.11631 0.00182 -0.00263 0.03766 0.03551 1.15182 D69 -3.07667 0.00107 -0.00344 0.02510 0.02210 -3.05457 D70 1.03344 -0.00055 -0.00300 -0.01631 -0.01947 1.01397 D71 3.12683 -0.00005 -0.00357 -0.00583 -0.00953 3.11730 D72 -1.06615 -0.00080 -0.00439 -0.01839 -0.02294 -1.08908 D73 -3.11631 0.00254 0.01200 0.14517 0.15782 -2.95848 D74 0.02812 0.00208 0.01249 0.07840 0.09129 0.11941 D75 1.02453 -0.00062 -0.00409 0.08347 0.07888 1.10341 D76 -2.11422 -0.00107 -0.00360 0.01670 0.01234 -2.10188 D77 -1.02651 0.00142 -0.00136 0.13051 0.12938 -0.89713 D78 2.11792 0.00097 -0.00087 0.06375 0.06285 2.18077 D79 -3.14055 -0.00033 0.00010 -0.04346 -0.04289 3.09975 D80 -0.00153 0.00009 -0.00035 0.01705 0.01623 0.01470 Item Value Threshold Converged? Maximum Force 0.026807 0.000450 NO RMS Force 0.003427 0.000300 NO Maximum Displacement 0.526441 0.001800 NO RMS Displacement 0.092304 0.001200 NO Predicted change in Energy=-6.397265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056239 -0.117808 -0.061586 2 6 0 -0.104563 0.041218 1.460391 3 6 0 1.283084 0.038467 2.122610 4 6 0 1.357124 0.055031 3.640134 5 6 0 0.253406 -0.018511 4.481618 6 6 0 0.407493 -0.018934 5.859374 7 6 0 1.662783 0.057210 6.464952 8 6 0 2.769861 0.123613 5.623290 9 6 0 2.609525 0.124963 4.244705 10 1 0 3.496025 0.178343 3.621356 11 1 0 3.763146 0.176217 6.037341 12 6 0 1.672520 0.051496 7.998226 13 6 0 0.905924 1.281130 8.559148 14 1 0 0.820064 1.227690 9.642967 15 1 0 1.431850 2.199276 8.291288 16 1 0 -0.095219 1.331745 8.134827 17 6 0 3.011823 -0.049347 8.707505 18 8 0 2.794651 -0.270224 10.017432 19 1 0 3.670503 -0.361126 10.394950 20 8 0 4.121363 -0.020797 8.268893 21 1 0 1.129419 -0.846128 8.308103 22 1 0 -0.483206 -0.085596 6.474110 23 1 0 -0.746536 -0.085282 4.071399 24 1 0 1.824386 -0.852844 1.787943 25 1 0 1.837154 0.905041 1.745325 26 6 0 -0.899330 1.320242 1.773025 27 1 0 -1.057865 1.472512 2.841611 28 1 0 -0.363261 2.194196 1.391065 29 1 0 -1.878536 1.290145 1.288967 30 1 0 -0.668202 -0.822387 1.830645 31 1 0 -0.916639 -0.147307 -0.557585 32 1 0 0.618433 0.723459 -0.476191 33 1 0 0.590453 -1.036465 -0.318547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538687 0.000000 3 C 2.510036 1.537565 0.000000 4 C 3.927455 2.624499 1.519419 0.000000 5 C 4.548564 3.042946 2.574568 1.389855 0.000000 6 C 5.932193 4.429093 3.838405 2.415014 1.386345 7 C 6.723638 5.307485 4.358951 2.841308 2.434274 8 C 6.303954 5.059528 3.804276 2.435865 2.766976 9 C 5.012220 3.889176 2.504039 1.392446 2.372343 10 H 5.048157 4.201524 2.676362 2.142535 3.360562 11 H 7.143145 5.993820 4.636249 3.398564 3.844018 12 C 8.222019 6.775058 5.888522 4.369491 3.792798 13 C 8.774739 7.276731 6.566238 5.089558 4.329099 14 H 9.827112 8.319687 7.627870 6.139834 5.339816 15 H 8.776769 7.326591 6.537875 5.122168 4.562992 16 H 8.324981 6.798061 6.302304 4.893012 3.910328 17 C 9.254033 7.889279 6.808604 5.331715 5.046577 18 O 10.445513 9.040210 8.044150 6.545396 6.096436 19 H 11.066220 9.707695 8.619225 7.152094 6.838233 20 O 9.269925 8.013613 6.770239 5.391862 5.413368 21 H 8.469584 7.014361 6.250316 4.759609 4.011775 22 H 6.558000 5.029596 4.697949 3.382013 2.125353 23 H 4.210352 2.691746 2.816461 2.151991 1.082877 24 H 2.662214 2.151158 1.095192 2.114989 3.227998 25 H 2.735471 2.144211 1.095577 2.131489 3.293707 26 C 2.519305 1.537953 2.555013 3.190366 3.233811 27 H 3.492691 2.205710 2.837867 2.911883 2.575307 28 H 2.762524 2.169573 2.809409 3.548811 3.850697 29 H 2.747667 2.176278 3.501071 4.186046 4.055956 30 H 2.145176 1.095714 2.152633 2.854130 2.919458 31 H 1.092418 2.183400 3.472282 4.778261 5.174858 32 H 1.093476 2.176815 2.768527 4.235161 5.026294 33 H 1.093319 2.192959 2.755806 4.177356 4.918477 6 7 8 9 10 6 C 0.000000 7 C 1.395806 0.000000 8 C 2.378410 1.392273 0.000000 9 C 2.734375 2.414624 1.387878 0.000000 10 H 3.819250 3.385481 2.130269 1.085032 0.000000 11 H 3.366031 2.146751 1.077415 2.132373 2.430708 12 C 2.485949 1.533316 2.617189 3.869405 4.743232 13 C 3.037661 2.540960 3.665156 4.780523 5.683885 14 H 4.004980 3.489983 4.602010 5.793049 6.672458 15 H 3.447314 2.824408 3.635500 4.697290 5.491198 16 H 2.693462 2.739251 3.997009 4.889275 5.882073 17 C 3.859445 2.619219 3.098523 4.484286 5.114216 18 O 4.801158 3.742787 4.411826 5.789200 6.450033 19 H 5.597837 4.432925 4.880048 6.259990 6.797282 20 O 4.427032 3.050394 2.974328 4.301278 4.693645 21 H 2.683599 2.120779 3.292365 4.432261 5.349389 22 H 1.084293 2.150755 3.368992 3.818321 4.903280 23 H 2.129094 3.399150 3.849292 3.367104 4.274502 24 H 4.390847 4.767465 4.069063 2.758301 2.686843 25 H 4.452309 4.798344 4.064380 2.729831 2.607573 26 C 4.494377 5.493073 5.451552 4.455329 4.903000 27 H 3.671319 4.746958 4.920239 4.151423 4.797999 28 H 5.045571 5.866506 5.658223 4.611122 4.892029 29 H 5.275247 6.391548 6.461791 5.498793 5.963392 30 H 4.246565 5.261557 5.205703 4.179551 4.642078 31 H 6.553409 7.484068 7.201867 5.964055 6.086148 32 H 6.382399 7.050816 6.495546 5.158440 5.036624 33 H 6.263829 6.954270 6.434363 5.123362 5.043902 11 12 13 14 15 11 H 0.000000 12 C 2.869031 0.000000 13 C 3.967879 1.553803 0.000000 14 H 4.771568 2.194376 1.088527 0.000000 15 H 3.822040 2.181001 1.091485 1.773499 0.000000 16 H 4.541109 2.186915 1.088531 1.767217 1.763245 17 C 2.783009 1.518874 2.495394 2.703649 2.779543 18 O 4.120488 2.332354 2.846152 2.506584 3.306847 19 H 4.391591 3.147455 3.702711 3.348853 3.999078 20 O 2.268690 2.464816 3.481136 3.787529 3.487508 21 H 3.624647 1.093944 2.153649 2.485616 3.060431 22 H 4.276777 2.643649 2.853946 3.669453 3.491449 23 H 4.926515 4.614164 4.973691 5.934686 5.269918 24 H 4.782796 6.277619 7.158675 8.187715 7.194651 25 H 4.760466 6.313035 6.887439 7.969399 6.684979 26 C 6.421205 6.853995 7.022246 8.056107 6.978169 27 H 5.927498 6.005412 6.048416 7.060099 6.035383 28 H 6.533557 7.238103 7.336616 8.392155 7.129903 29 H 7.457645 7.691450 7.785168 8.779274 7.798568 30 H 6.191151 6.654450 7.223255 8.212802 7.435090 31 H 8.093091 8.941206 9.406221 10.438295 9.451159 32 H 7.253606 8.566118 9.057096 10.133718 8.927954 33 H 7.206518 8.457142 9.180645 10.218165 9.236191 16 17 18 19 20 16 H 0.000000 17 C 3.448056 0.000000 18 O 3.802875 1.346053 0.000000 19 H 4.706870 1.838079 0.958070 0.000000 20 O 4.430227 1.193430 2.209020 2.199822 0.000000 21 H 2.504575 2.082745 2.454887 3.323742 3.103939 22 H 2.217513 4.147843 4.830483 5.718583 4.942419 23 H 4.352427 5.968253 6.923115 7.718395 6.428029 24 H 6.981421 7.066537 8.306946 8.816490 6.926118 25 H 6.688937 7.124792 8.409864 8.931985 6.973645 26 C 6.412429 8.078360 9.173076 9.901916 8.318776 27 H 5.381881 7.299804 8.328951 9.097946 7.649168 28 H 6.803969 8.363909 9.511046 10.191705 8.504267 29 H 7.074443 8.985798 10.022951 10.790618 9.297135 30 H 6.686651 7.837818 8.906162 9.611682 8.064336 31 H 8.855526 10.064011 11.208023 11.876262 10.163867 32 H 8.661924 9.521860 10.762874 11.343419 9.449917 33 H 8.805572 9.397184 10.596136 11.167892 9.340398 21 22 23 24 25 21 H 0.000000 22 H 2.557831 0.000000 23 H 4.695504 2.417098 0.000000 24 H 6.557096 5.279566 3.523204 0.000000 25 H 6.829169 5.359743 3.614805 1.758448 0.000000 26 C 7.177481 4.924402 2.698401 3.484416 2.767942 27 H 6.327942 3.994119 2.008987 3.850308 3.147222 28 H 7.701758 5.572180 3.539366 3.771971 2.574733 29 H 7.929674 5.543042 3.303809 4.307321 3.763365 30 H 6.722311 4.705195 2.360178 2.493140 3.044354 31 H 9.125521 7.045311 4.632524 3.675936 3.740883 32 H 8.938038 7.083422 4.816407 3.010873 2.540351 33 H 8.645566 6.942413 4.686568 2.448185 3.095687 26 27 28 29 30 26 C 0.000000 27 H 1.090960 0.000000 28 H 1.094102 1.762778 0.000000 29 H 1.092731 1.765633 1.767424 0.000000 30 H 2.155829 2.537804 3.063656 2.494216 0.000000 31 H 2.754223 3.768062 3.096144 2.530073 2.494212 32 H 2.778260 3.791947 2.571660 3.109946 3.060483 33 H 3.485427 4.358729 3.777502 3.754081 2.499814 31 32 33 31 H 0.000000 32 H 1.766722 0.000000 33 H 1.766088 1.767192 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 5.443355 -0.503051 -0.292250 2 6 0 4.055187 0.160687 -0.292871 3 6 0 2.985498 -0.894544 0.033253 4 6 0 1.524045 -0.485382 -0.040069 5 6 0 1.076761 0.758077 -0.470700 6 6 0 -0.278053 1.046327 -0.528543 7 6 0 -1.250407 0.115795 -0.158524 8 6 0 -0.804160 -1.132770 0.266180 9 6 0 0.553448 -1.415343 0.323277 10 1 0 0.862815 -2.399346 0.659914 11 1 0 -1.511984 -1.891470 0.556320 12 6 0 -2.706724 0.582018 -0.271807 13 6 0 -2.970851 1.797028 0.660014 14 1 0 -3.971663 2.196983 0.507361 15 1 0 -2.867161 1.493215 1.703223 16 1 0 -2.248838 2.588579 0.467551 17 6 0 -3.807470 -0.442146 -0.056338 18 8 0 -4.983905 0.100474 -0.421607 19 1 0 -5.622411 -0.603114 -0.298431 20 8 0 -3.744699 -1.578248 0.303671 21 1 0 -2.844375 0.920239 -1.303006 22 1 0 -0.578172 2.027747 -0.878447 23 1 0 1.782806 1.520047 -0.776520 24 1 0 3.113368 -1.739842 -0.651265 25 1 0 3.182951 -1.272380 1.042481 26 6 0 4.036275 1.337928 0.696597 27 1 0 3.076944 1.856765 0.722765 28 1 0 4.244032 0.977055 1.708361 29 1 0 4.806387 2.068379 0.436922 30 1 0 3.867503 0.545859 -1.301337 31 1 0 6.222779 0.218108 -0.548775 32 1 0 5.673110 -0.906955 0.697580 33 1 0 5.499324 -1.325413 -1.010536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8583501 0.2274464 0.2098500 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 958.8930142888 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= 513 RedAO= T EigKep= 1.52D-06 NBF= 513 NBsUse= 510 1.00D-06 EigRej= 9.56D-07 NBFU= 510 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003992 0.000797 0.000802 Ang= 0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.896069750 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0041 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 -0.001285910 -0.000916908 0.002652966 2 6 0.001019389 0.002461569 -0.000526232 3 6 -0.003789064 -0.000711038 0.002796501 4 6 0.001763527 0.000903820 -0.003908250 5 6 -0.003262301 -0.002718968 0.000181990 6 6 -0.001561855 -0.001243513 0.000960022 7 6 -0.003133820 -0.000617948 0.005168643 8 6 0.002465654 0.001285199 0.002004111 9 6 0.002221840 0.000422023 -0.000785766 10 1 0.000285214 0.000058846 -0.000391673 11 1 0.001391972 0.000019216 0.001476667 12 6 -0.001206431 0.006281216 -0.008438323 13 6 0.002120934 -0.000837004 -0.000104156 14 1 0.000082519 -0.000031333 0.000550751 15 1 -0.000299604 0.000701955 0.000072323 16 1 0.000238319 -0.000029907 -0.000079265 17 6 -0.019591916 -0.009055691 -0.003363476 18 8 -0.007794326 0.000376935 0.007583733 19 1 0.010148954 -0.001409671 0.009092717 20 8 0.017132281 0.005001950 -0.011003758 21 1 -0.000266840 0.000116496 0.002313790 22 1 -0.000230134 -0.000470921 0.000315729 23 1 0.001185333 -0.001370618 0.001355220 24 1 0.000934127 0.000897604 -0.002099451 25 1 0.001792925 -0.000596125 -0.000753742 26 6 0.000459343 -0.000720509 -0.002059060 27 1 0.000260705 0.000689462 -0.002471046 28 1 -0.000518095 0.000706468 -0.000143368 29 1 -0.000209637 0.000599886 -0.000240635 30 1 -0.000379414 -0.000308332 0.000330315 31 1 -0.000086588 0.000180234 -0.000320445 32 1 0.000117669 0.000207978 -0.000625408 33 1 -0.000004772 0.000127626 0.000458575 ------------------------------------------------------------------- Cartesian Forces: Max 0.019591916 RMS 0.003914300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020092803 RMS 0.003009226 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= -3.20D-03 DEPred=-6.40D-03 R= 5.01D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 8.4853D-01 1.2069D+00 Trust test= 5.01D-01 RLast= 4.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00238 0.00262 0.00309 0.00370 0.01093 Eigenvalues --- 0.01176 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01790 0.03389 0.03619 Eigenvalues --- 0.03692 0.04608 0.04900 0.05084 0.05252 Eigenvalues --- 0.05360 0.05460 0.05488 0.05542 0.05583 Eigenvalues --- 0.05617 0.06055 0.10122 0.13554 0.15433 Eigenvalues --- 0.15851 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16052 0.16607 0.16837 0.17200 Eigenvalues --- 0.17761 0.20117 0.22016 0.22759 0.23387 Eigenvalues --- 0.23990 0.24401 0.25001 0.26266 0.27451 Eigenvalues --- 0.28121 0.28505 0.28519 0.28519 0.28558 Eigenvalues --- 0.31408 0.32435 0.34342 0.34774 0.34799 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 0.34916 0.36379 0.37305 Eigenvalues --- 0.38743 0.39362 0.41225 0.41757 0.41933 Eigenvalues --- 0.42572 0.44837 0.78754 RFO step: Lambda=-8.08717640D-03 EMin= 2.13512160D-03 Quartic linear search produced a step of -0.29446. Iteration 1 RMS(Cart)= 0.17773588 RMS(Int)= 0.00988201 Iteration 2 RMS(Cart)= 0.01636400 RMS(Int)= 0.00059073 Iteration 3 RMS(Cart)= 0.00011660 RMS(Int)= 0.00058797 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00058797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90770 -0.00223 0.00098 -0.00805 -0.00707 2.90063 R2 2.06437 0.00022 -0.00053 0.00143 0.00089 2.06527 R3 2.06637 0.00045 -0.00094 0.00285 0.00191 2.06828 R4 2.06607 -0.00021 -0.00062 0.00050 -0.00012 2.06595 R5 2.90558 0.00185 0.00595 -0.01500 -0.00905 2.89652 R6 2.90631 0.00006 0.00553 -0.01818 -0.01265 2.89366 R7 2.07060 0.00055 -0.00134 0.00356 0.00222 2.07282 R8 2.87129 0.00305 0.01187 -0.02593 -0.01406 2.85723 R9 2.06961 0.00038 -0.00131 0.00337 0.00206 2.07168 R10 2.07034 0.00069 -0.00140 0.00410 0.00270 2.07304 R11 2.62645 0.00587 0.00550 0.00381 0.00933 2.63577 R12 2.63134 0.00343 0.00359 0.00548 0.00909 2.64043 R13 2.61981 0.00365 0.00528 0.00232 0.00760 2.62741 R14 2.04634 -0.00152 -0.00211 0.00677 0.00466 2.05100 R15 2.63769 0.00190 0.00455 -0.00329 0.00124 2.63894 R16 2.04902 0.00040 0.00003 0.00334 0.00337 2.05239 R17 2.63101 0.00229 0.00391 0.00264 0.00653 2.63755 R18 2.89755 -0.00338 0.01121 -0.04725 -0.03604 2.86151 R19 2.62271 0.00280 0.00541 -0.00020 0.00521 2.62792 R20 2.03602 0.00185 0.00073 0.00465 0.00538 2.04139 R21 2.05041 0.00046 0.00033 0.00163 0.00196 2.05237 R22 2.93626 -0.00104 -0.00023 -0.00872 -0.00895 2.92731 R23 2.87026 0.00133 0.00345 -0.00086 0.00259 2.87284 R24 2.06725 0.00069 -0.00121 0.00430 0.00310 2.07035 R25 2.05702 0.00054 0.00096 -0.00176 -0.00081 2.05621 R26 2.06261 0.00043 -0.00068 0.00266 0.00198 2.06458 R27 2.05702 -0.00019 -0.00100 0.00461 0.00361 2.06063 R28 2.54367 0.01602 0.03080 -0.01959 0.01121 2.55489 R29 2.25526 0.02009 0.00815 0.02193 0.03008 2.28533 R30 1.81049 0.01300 0.01326 0.01061 0.02387 1.83436 R31 2.06162 -0.00236 -0.00406 0.00891 0.00485 2.06647 R32 2.06755 0.00036 -0.00100 0.00264 0.00165 2.06920 R33 2.06496 0.00028 -0.00038 0.00086 0.00049 2.06545 A1 1.93781 0.00033 -0.00324 0.00787 0.00464 1.94245 A2 1.92758 0.00074 -0.00247 0.00843 0.00597 1.93355 A3 1.95021 -0.00078 -0.00505 0.00670 0.00167 1.95189 A4 1.88231 -0.00047 0.00390 -0.00989 -0.00599 1.87631 A5 1.88152 0.00019 0.00355 -0.00628 -0.00270 1.87882 A6 1.88191 -0.00003 0.00380 -0.00817 -0.00435 1.87756 A7 1.90871 -0.00011 -0.00358 0.00707 0.00351 1.91221 A8 1.91881 -0.00315 -0.01188 0.02185 0.00994 1.92874 A9 1.88235 0.00017 0.00474 -0.02388 -0.01923 1.86313 A10 1.96094 0.00308 0.00102 0.00425 0.00543 1.96637 A11 1.89368 -0.00102 0.00174 -0.00133 0.00045 1.89413 A12 1.89753 0.00096 0.00814 -0.00969 -0.00155 1.89598 A13 2.06475 0.00731 0.00511 -0.01683 -0.01172 2.05303 A14 1.89221 -0.00098 0.00072 -0.00300 -0.00225 1.88996 A15 1.88251 -0.00304 -0.00764 0.02549 0.01786 1.90037 A16 1.86501 -0.00327 -0.00994 0.02796 0.01800 1.88301 A17 1.88670 -0.00032 0.00273 0.00793 0.01062 1.89731 A18 1.86349 -0.00029 0.01018 -0.04668 -0.03649 1.82700 A19 2.17174 0.00362 0.00504 -0.02248 -0.01762 2.15412 A20 2.06919 -0.00199 -0.00590 0.01908 0.01296 2.08215 A21 2.04209 -0.00165 0.00079 0.00285 0.00352 2.04561 A22 2.10999 0.00090 -0.00047 0.00199 0.00154 2.11154 A23 2.10274 0.00042 0.00140 -0.00424 -0.00288 2.09986 A24 2.07042 -0.00132 -0.00097 0.00217 0.00117 2.07158 A25 2.13070 -0.00089 -0.00047 -0.00839 -0.00887 2.12184 A26 2.06253 0.00057 0.00105 0.00555 0.00660 2.06912 A27 2.08994 0.00032 -0.00059 0.00283 0.00223 2.09218 A28 2.04366 0.00079 0.00051 0.01056 0.01105 2.05471 A29 2.02567 0.00692 -0.00125 0.03480 0.03356 2.05924 A30 2.21384 -0.00770 0.00070 -0.04537 -0.04466 2.16918 A31 2.10443 0.00049 0.00031 -0.00302 -0.00272 2.10171 A32 2.09795 -0.00109 0.00074 -0.00745 -0.00671 2.09125 A33 2.08081 0.00060 -0.00105 0.01047 0.00942 2.09023 A34 2.13546 0.00036 -0.00072 -0.00403 -0.00472 2.13074 A35 2.08047 -0.00034 -0.00040 0.00237 0.00195 2.08241 A36 2.06725 -0.00002 0.00113 0.00167 0.00278 2.07003 A37 1.93361 0.00307 -0.00396 0.02047 0.01712 1.95073 A38 2.06327 -0.00484 -0.01047 -0.01079 -0.02165 2.04163 A39 1.85789 0.00141 0.00509 0.00276 0.00759 1.86548 A40 1.89547 0.00125 -0.01194 0.05143 0.04006 1.93553 A41 1.87775 -0.00106 0.01312 -0.04273 -0.02940 1.84835 A42 1.82452 0.00018 0.01104 -0.03131 -0.02030 1.80422 A43 1.93853 -0.00019 -0.00339 0.00605 0.00265 1.94118 A44 1.91705 0.00095 -0.00140 0.00843 0.00704 1.92408 A45 1.92819 -0.00030 0.00064 -0.00947 -0.00881 1.91938 A46 1.90038 -0.00030 0.00011 0.00128 0.00138 1.90176 A47 1.89427 0.00017 0.00062 0.00191 0.00254 1.89681 A48 1.88429 -0.00035 0.00359 -0.00858 -0.00498 1.87931 A49 1.89977 0.00670 0.01148 0.02133 0.02882 1.92859 A50 2.27389 -0.00826 -0.00862 -0.02352 -0.03599 2.23790 A51 2.10782 0.00173 -0.00236 0.01036 0.00389 2.11171 A52 1.82507 0.00781 0.02675 -0.01111 0.01564 1.84070 A53 1.97173 0.00116 0.00008 -0.00401 -0.00392 1.96782 A54 1.91786 0.00063 -0.00310 0.01039 0.00730 1.92516 A55 1.92850 0.00032 -0.00341 0.00958 0.00617 1.93468 A56 1.87723 -0.00092 0.00182 -0.00391 -0.00209 1.87514 A57 1.88338 -0.00053 0.00168 -0.00085 0.00084 1.88422 A58 1.88222 -0.00080 0.00326 -0.01223 -0.00897 1.87325 D1 3.11402 -0.00100 0.00223 -0.00849 -0.00620 3.10782 D2 -1.00844 0.00069 -0.00628 0.01614 0.00981 -0.99863 D3 1.05791 0.00018 -0.00054 0.00275 0.00218 1.06008 D4 -1.08200 -0.00090 0.00342 -0.01026 -0.00676 -1.08876 D5 1.07872 0.00080 -0.00508 0.01436 0.00925 1.08796 D6 -3.13812 0.00028 0.00066 0.00098 0.00162 -3.13650 D7 1.01277 -0.00095 0.00328 -0.01045 -0.00710 1.00567 D8 -3.10970 0.00075 -0.00522 0.01417 0.00891 -3.10079 D9 -1.04335 0.00023 0.00051 0.00079 0.00128 -1.04207 D10 -3.04454 0.00212 -0.00457 0.18184 0.17731 -2.86723 D11 -0.91935 0.00219 -0.01370 0.20479 0.19113 -0.72823 D12 1.09238 -0.00023 -0.00542 0.16179 0.15637 1.24875 D13 1.10294 0.00413 0.01220 0.14609 0.15828 1.26122 D14 -3.05506 0.00420 0.00307 0.16903 0.17210 -2.88295 D15 -1.04332 0.00178 0.01135 0.12603 0.13734 -0.90598 D16 -0.99553 0.00168 0.00007 0.15643 0.15650 -0.83903 D17 1.12965 0.00175 -0.00906 0.17938 0.17032 1.29997 D18 3.14139 -0.00067 -0.00078 0.13637 0.13556 -3.00624 D19 3.12392 -0.00007 0.00544 -0.00918 -0.00372 3.12021 D20 -1.06285 -0.00003 0.00564 -0.00954 -0.00388 -1.06673 D21 1.01209 -0.00042 0.00566 -0.01220 -0.00652 1.00557 D22 -1.02929 -0.00035 -0.00655 0.01834 0.01182 -1.01746 D23 1.06712 -0.00030 -0.00635 0.01798 0.01166 1.07878 D24 -3.14112 -0.00069 -0.00633 0.01532 0.00902 -3.13210 D25 1.06696 0.00097 0.00197 0.01285 0.01477 1.08173 D26 -3.11982 0.00101 0.00218 0.01248 0.01461 -3.10521 D27 -1.04488 0.00062 0.00220 0.00982 0.01197 -1.03291 D28 0.07959 0.00258 -0.00162 0.18865 0.18700 0.26660 D29 -3.08242 0.00159 -0.00465 0.15541 0.15080 -2.93162 D30 -2.05935 0.00147 0.00218 0.18123 0.18339 -1.87595 D31 1.06183 0.00048 -0.00085 0.14798 0.14719 1.20902 D32 2.22376 0.00359 -0.00588 0.21751 0.21157 2.43533 D33 -0.93826 0.00260 -0.00891 0.18426 0.17537 -0.76289 D34 3.12337 -0.00040 0.00137 -0.02191 -0.02024 3.10313 D35 -0.00911 0.00023 0.00463 -0.01221 -0.00735 -0.01645 D36 0.00190 0.00058 0.00446 0.01068 0.01515 0.01706 D37 -3.13057 0.00121 0.00772 0.02038 0.02804 -3.10252 D38 -3.12352 0.00022 -0.00204 0.01869 0.01700 -3.10652 D39 0.01339 0.00044 0.00006 0.02071 0.02109 0.03448 D40 -0.00083 -0.00064 -0.00476 -0.01241 -0.01723 -0.01806 D41 3.13608 -0.00041 -0.00266 -0.01038 -0.01314 3.12294 D42 0.00310 -0.00013 -0.00122 -0.00272 -0.00386 -0.00076 D43 -3.13348 0.00024 0.00038 0.00137 0.00180 -3.13167 D44 3.13574 -0.00075 -0.00440 -0.01228 -0.01657 3.11917 D45 -0.00084 -0.00037 -0.00279 -0.00819 -0.01090 -0.01174 D46 -0.00891 -0.00029 -0.00191 -0.00409 -0.00606 -0.01497 D47 3.13786 0.00013 0.00172 -0.00229 -0.00046 3.13740 D48 3.12759 -0.00067 -0.00353 -0.00824 -0.01179 3.11580 D49 -0.00883 -0.00025 0.00010 -0.00643 -0.00619 -0.01502 D50 0.00985 0.00024 0.00166 0.00252 0.00416 0.01400 D51 -3.13343 0.00031 0.00165 0.00618 0.00783 -3.12560 D52 -3.13755 -0.00017 -0.00243 0.00080 -0.00155 -3.13910 D53 0.00235 -0.00010 -0.00244 0.00446 0.00213 0.00448 D54 -1.07459 -0.00153 -0.00182 -0.05425 -0.05631 -1.13090 D55 3.00559 -0.00203 0.02622 -0.13758 -0.11114 2.89445 D56 0.96192 -0.00038 0.01473 -0.09283 -0.07805 0.88388 D57 2.07275 -0.00110 0.00221 -0.05247 -0.05052 2.02223 D58 -0.13025 -0.00160 0.03025 -0.13580 -0.10535 -0.23560 D59 -2.17391 0.00005 0.01877 -0.09106 -0.07226 -2.24618 D60 -0.00525 0.00024 0.00173 0.00598 0.00781 0.00255 D61 3.14099 0.00001 -0.00036 0.00396 0.00375 -3.13845 D62 3.13801 0.00017 0.00174 0.00237 0.00415 -3.14103 D63 0.00107 -0.00005 -0.00035 0.00036 0.00009 0.00116 D64 3.03821 0.00186 0.01741 -0.02925 -0.01218 3.02603 D65 -1.14165 0.00199 0.01449 -0.01817 -0.00402 -1.14566 D66 0.93515 0.00197 0.01844 -0.02934 -0.01124 0.92392 D67 -0.95151 -0.00115 -0.00753 0.01378 0.00656 -0.94495 D68 1.15182 -0.00102 -0.01046 0.02485 0.01472 1.16654 D69 -3.05457 -0.00104 -0.00651 0.01369 0.00750 -3.04707 D70 1.01397 -0.00087 0.00573 -0.01892 -0.01317 1.00080 D71 3.11730 -0.00074 0.00281 -0.00784 -0.00501 3.11229 D72 -1.08908 -0.00076 0.00675 -0.01900 -0.01223 -1.10132 D73 -2.95848 -0.00040 -0.04647 0.03816 -0.00814 -2.96662 D74 0.11941 0.00285 -0.02688 0.19126 0.16327 0.28268 D75 1.10341 -0.00186 -0.02323 -0.02952 -0.05186 1.05155 D76 -2.10188 0.00139 -0.00363 0.12358 0.11954 -1.98234 D77 -0.89713 -0.00128 -0.03810 0.01203 -0.02520 -0.92232 D78 2.18077 0.00196 -0.01851 0.16513 0.14621 2.32697 D79 3.09975 0.00161 0.01263 0.08203 0.09637 -3.08707 D80 0.01470 -0.00081 -0.00478 -0.05236 -0.05885 -0.04415 Item Value Threshold Converged? Maximum Force 0.020093 0.000450 NO RMS Force 0.003009 0.000300 NO Maximum Displacement 0.739486 0.001800 NO RMS Displacement 0.180835 0.001200 NO Predicted change in Energy=-7.109433D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020182 -0.280936 0.026852 2 6 0 -0.114403 0.142268 1.499291 3 6 0 1.272801 0.061572 2.146245 4 6 0 1.344462 0.081709 3.656390 5 6 0 0.241398 -0.139484 4.480866 6 6 0 0.373787 -0.154243 5.864838 7 6 0 1.609091 0.049600 6.483375 8 6 0 2.720250 0.252396 5.663460 9 6 0 2.581399 0.265085 4.279832 10 1 0 3.466137 0.422419 3.669894 11 1 0 3.694817 0.398645 6.105941 12 6 0 1.659197 0.022234 7.996544 13 6 0 0.848493 1.186065 8.619330 14 1 0 0.793367 1.092550 9.702002 15 1 0 1.309470 2.144368 8.368771 16 1 0 -0.165064 1.190987 8.217164 17 6 0 3.032605 -0.086740 8.639207 18 8 0 2.917388 -0.320324 9.965870 19 1 0 3.825950 -0.325970 10.307552 20 8 0 4.113277 0.109127 8.132943 21 1 0 1.156684 -0.897760 8.314969 22 1 0 -0.509623 -0.339440 6.468866 23 1 0 -0.737029 -0.324244 4.048991 24 1 0 1.761875 -0.855737 1.798121 25 1 0 1.895539 0.874846 1.753561 26 6 0 -0.740902 1.534419 1.618329 27 1 0 -0.845261 1.863831 2.655825 28 1 0 -0.123030 2.274749 1.099570 29 1 0 -1.731364 1.556032 1.156653 30 1 0 -0.772697 -0.581803 1.994801 31 1 0 -1.001570 -0.266422 -0.453855 32 1 0 0.630183 0.399295 -0.531906 33 1 0 0.386829 -1.289852 -0.081001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534945 0.000000 3 C 2.506181 1.532775 0.000000 4 C 3.894523 2.604809 1.511979 0.000000 5 C 4.463930 3.015919 2.560210 1.394790 0.000000 6 C 5.852636 4.402755 3.831806 2.423866 1.390368 7 C 6.667118 5.274477 4.350164 2.839525 2.432360 8 C 6.290131 5.038619 3.808191 2.439314 2.774312 9 C 5.015397 3.874770 2.511183 1.397254 2.383211 10 H 5.091256 4.196459 2.694891 2.148900 3.372292 11 H 7.156701 5.983069 4.653920 3.409533 3.854420 12 C 8.150350 6.736049 5.863177 4.351957 3.794245 13 C 8.759986 7.260277 6.583719 5.108459 4.387770 14 H 9.805960 8.307319 7.640827 6.154261 5.392850 15 H 8.788497 7.295586 6.561952 5.144154 4.633849 16 H 8.322785 6.799426 6.340276 4.930500 3.986889 17 C 9.139468 7.806055 6.728853 5.263712 5.008534 18 O 10.364118 9.004926 7.999815 6.515003 6.105644 19 H 10.976682 9.660802 8.560122 7.110692 6.843541 20 O 9.107488 7.866366 6.626547 5.263707 5.328313 21 H 8.393948 7.010762 6.243954 4.764135 4.014110 22 H 6.460845 5.008485 4.692857 3.394852 2.134516 23 H 4.085749 2.665758 2.794408 2.156742 1.085343 24 H 2.577502 2.146097 1.096284 2.122782 3.165753 25 H 2.826189 2.154342 1.097004 2.133895 3.347124 26 C 2.519474 1.531259 2.550093 3.257729 3.458465 27 H 3.491744 2.198977 2.827366 2.995326 2.919738 28 H 2.773594 2.169637 2.818160 3.674273 4.170670 29 H 2.753007 2.175015 3.498244 4.228832 4.221013 30 H 2.128291 1.096887 2.149635 2.771911 2.721131 31 H 1.092891 2.183775 3.469995 4.745437 5.090438 32 H 1.094486 2.178586 2.774799 4.260620 5.056612 33 H 1.093253 2.190782 2.751712 4.094672 4.706924 6 7 8 9 10 6 C 0.000000 7 C 1.396465 0.000000 8 C 2.389936 1.395729 0.000000 9 C 2.749841 2.418143 1.390635 0.000000 10 H 3.835746 3.391650 2.135313 1.086067 0.000000 11 H 3.375360 2.148148 1.080259 2.142945 2.446873 12 C 2.495514 1.514246 2.573342 3.837105 4.705856 13 C 3.099838 2.536211 3.621102 4.762605 5.650852 14 H 4.056398 3.480332 4.552863 5.769028 6.631674 15 H 3.525450 2.834174 3.590065 4.676422 5.449382 16 H 2.762868 2.730644 3.965778 4.889063 5.869752 17 C 3.843304 2.587005 3.011254 4.396762 5.014106 18 O 4.828659 3.738483 4.344837 5.725960 6.363341 19 H 5.628909 4.436197 4.808812 6.183175 6.689399 20 O 4.381489 2.999261 2.838908 4.149390 4.520592 21 H 2.677478 2.111137 3.286046 4.434450 5.352865 22 H 1.086076 2.154185 3.380980 3.835588 4.921518 23 H 2.135442 3.401508 3.858989 3.378248 4.285770 24 H 4.353972 4.774367 4.133677 2.843722 2.835794 25 H 4.503038 4.809804 4.044119 2.687798 2.518690 26 C 4.703929 5.603198 5.475969 4.442127 4.810888 27 H 3.982018 4.895448 4.935125 4.115263 4.657699 28 H 5.371649 6.077572 5.744845 4.633223 4.787464 29 H 5.433572 6.465442 6.467429 5.479117 5.883492 30 H 4.058869 5.120437 5.133772 4.145907 4.667131 31 H 6.467617 7.418934 7.179321 5.960534 6.118841 32 H 6.425767 7.091877 6.540070 5.194043 5.069348 33 H 6.053328 6.810219 6.389226 5.123557 5.146185 11 12 13 14 15 11 H 0.000000 12 C 2.803536 0.000000 13 C 3.877978 1.549066 0.000000 14 H 4.672427 2.191763 1.088101 0.000000 15 H 3.722610 2.182732 1.092531 1.774877 0.000000 16 H 4.470319 2.177748 1.090440 1.770035 1.762434 17 C 2.662998 1.520244 2.527998 2.744895 2.831992 18 O 4.002544 2.361913 2.891834 2.564625 3.348258 19 H 4.265653 3.186977 3.741871 3.402271 4.024191 20 O 2.089896 2.459403 3.472057 3.801430 3.472629 21 H 3.605910 1.095582 2.128366 2.452997 3.046437 22 H 4.284133 2.677384 2.965828 3.768494 3.617740 23 H 4.939116 4.630887 5.067830 6.025441 5.379842 24 H 4.885392 6.261136 7.178587 8.197876 7.237316 25 H 4.733644 6.305366 6.952118 8.027446 6.761373 26 C 6.411260 6.980602 7.187596 8.239842 7.081280 27 H 5.887477 6.179568 6.236309 7.275203 6.112227 28 H 6.569587 7.471172 7.660018 8.731507 7.410151 29 H 7.434947 7.786690 7.904687 8.922559 7.849042 30 H 6.149913 6.503836 7.045424 8.040955 7.238434 31 H 8.095016 8.864099 9.373107 10.402405 9.433533 32 H 7.311156 8.598576 9.187589 10.258660 9.095536 33 H 7.216097 8.281740 9.057542 10.077116 9.167540 16 17 18 19 20 16 H 0.000000 17 C 3.469265 0.000000 18 O 3.852732 1.351988 0.000000 19 H 4.753849 1.862794 0.970703 0.000000 20 O 4.413810 1.209346 2.230291 2.236244 0.000000 21 H 2.473752 2.069290 2.481730 3.379691 3.128641 22 H 2.348930 4.161924 4.896305 5.790758 4.933717 23 H 4.471770 5.944462 6.954439 7.745344 6.355465 24 H 7.007588 7.000469 8.266438 8.772199 6.825689 25 H 6.791479 7.044834 8.361496 8.850944 6.797147 26 C 6.632809 8.133894 9.300784 9.990985 8.248315 27 H 5.643038 7.392119 8.506751 9.228454 7.593741 28 H 7.199753 8.507690 9.725729 10.351092 8.491440 29 H 7.241365 9.021237 10.135773 10.870355 9.215312 30 H 6.498446 7.672909 8.787663 9.503411 7.875717 31 H 8.832347 9.949403 11.132466 11.794760 10.001790 32 H 8.820739 9.493007 10.768122 11.323992 9.343220 33 H 8.678634 9.191824 10.405928 10.985384 9.127565 21 22 23 24 25 21 H 0.000000 22 H 2.548803 0.000000 23 H 4.702514 2.430584 0.000000 24 H 6.545023 5.219399 3.404911 0.000000 25 H 6.836674 5.430782 3.692862 1.736309 0.000000 26 C 7.373013 5.205050 3.059863 3.465409 2.721056 27 H 6.607577 4.416598 2.596208 3.863789 3.050271 28 H 7.985265 5.984378 3.978799 3.720320 2.542057 29 H 8.099592 5.771055 3.590231 4.293114 3.738280 30 H 6.615653 4.488341 2.070581 2.556908 3.049509 31 H 9.052565 6.940563 4.510981 3.613214 3.816860 32 H 8.956939 7.131319 4.835018 2.878343 2.655303 33 H 8.440304 6.678898 4.387744 2.368609 3.213680 26 27 28 29 30 26 C 0.000000 27 H 1.093527 0.000000 28 H 1.094973 1.764200 0.000000 29 H 1.092990 1.768456 1.762541 0.000000 30 H 2.149683 2.534432 3.063233 2.488348 0.000000 31 H 2.757702 3.772601 3.105239 2.539227 2.479469 32 H 2.791396 3.805711 2.597378 3.125089 3.052029 33 H 3.483677 4.353617 3.789470 3.757338 2.480885 31 32 33 31 H 0.000000 32 H 1.764055 0.000000 33 H 1.764676 1.765150 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 5.369864 -0.450854 -0.524000 2 6 0 4.016275 0.202685 -0.212969 3 6 0 2.955945 -0.885188 -0.008934 4 6 0 1.503860 -0.466244 -0.053803 5 6 0 1.072871 0.757795 -0.565091 6 6 0 -0.280123 1.072672 -0.623247 7 6 0 -1.258029 0.181813 -0.175827 8 6 0 -0.834393 -1.052511 0.319183 9 6 0 0.520304 -1.361825 0.373832 10 1 0 0.816907 -2.331959 0.761656 11 1 0 -1.563163 -1.773204 0.660439 12 6 0 -2.707163 0.610428 -0.271963 13 6 0 -3.008697 1.825234 0.640689 14 1 0 -4.018037 2.198235 0.479240 15 1 0 -2.897221 1.545844 1.690993 16 1 0 -2.302002 2.629884 0.435308 17 6 0 -3.759660 -0.472737 -0.098339 18 8 0 -4.983933 0.000330 -0.422736 19 1 0 -5.599631 -0.727238 -0.238823 20 8 0 -3.623289 -1.580953 0.366181 21 1 0 -2.868627 0.958510 -1.298154 22 1 0 -0.572213 2.033198 -1.037536 23 1 0 1.791937 1.476410 -0.945232 24 1 0 3.106685 -1.659545 -0.770174 25 1 0 3.146541 -1.392279 0.944979 26 6 0 4.137731 1.141413 0.990689 27 1 0 3.196919 1.644086 1.231510 28 1 0 4.447522 0.581673 1.879331 29 1 0 4.893724 1.909822 0.809997 30 1 0 3.741871 0.795976 -1.093803 31 1 0 6.140789 0.301507 -0.708499 32 1 0 5.705660 -1.067208 0.315792 33 1 0 5.317395 -1.094820 -1.405905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8259096 0.2281457 0.2126046 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 959.0187545944 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= 513 RedAO= T EigKep= 1.16D-06 NBF= 513 NBsUse= 511 1.00D-06 EigRej= 4.46D-07 NBFU= 511 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.014010 -0.001293 0.000065 Ang= -1.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.898461883 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0042 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 -0.000753260 0.001110559 -0.001205813 2 6 -0.000506732 -0.002747780 -0.003333129 3 6 0.001037062 -0.000303898 -0.001324906 4 6 0.002087240 -0.000747350 0.002457772 5 6 -0.000937162 -0.001007478 0.000599474 6 6 -0.000318296 -0.000630803 -0.000766033 7 6 0.002783548 -0.000829574 -0.002976081 8 6 -0.000268138 0.001801394 -0.003700753 9 6 -0.001343327 0.001417065 0.000174014 10 1 -0.000532946 0.000214602 -0.000148590 11 1 -0.001877048 -0.000170650 -0.001833562 12 6 -0.004400267 -0.008825932 0.002614586 13 6 0.004173469 0.002919941 -0.000281755 14 1 0.000097379 -0.000012128 0.000942500 15 1 -0.000207992 0.000135747 0.000468888 16 1 0.001038770 -0.000702180 0.000084221 17 6 0.001867511 0.018636286 -0.004007931 18 8 0.001737476 -0.005625977 0.002502818 19 1 -0.000618107 -0.000240461 0.001698057 20 8 -0.002994270 -0.005993554 0.005020661 21 1 -0.001533883 -0.000695751 0.000516046 22 1 0.000563363 -0.000029233 -0.000092209 23 1 0.001653744 0.001178500 0.001301515 24 1 -0.000282704 -0.001012666 0.000667948 25 1 -0.000577218 0.000374005 0.000109269 26 6 -0.000188003 0.001597484 0.000370802 27 1 0.000406392 -0.001161441 -0.000813378 28 1 -0.000013133 -0.000042420 0.000105863 29 1 -0.000373151 0.000105235 0.000479248 30 1 0.000396808 0.000775957 -0.000234123 31 1 -0.000137358 0.000280274 0.000027272 32 1 0.000118935 0.000072023 -0.000271720 33 1 -0.000098699 0.000160204 0.000849028 ------------------------------------------------------------------- Cartesian Forces: Max 0.018636286 RMS 0.002691620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010414760 RMS 0.002174127 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= -2.39D-03 DEPred=-7.11D-03 R= 3.36D-01 Trust test= 3.36D-01 RLast= 7.54D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00241 0.00267 0.00369 0.00874 0.01154 Eigenvalues --- 0.01300 0.01763 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01870 0.03396 0.03543 Eigenvalues --- 0.03594 0.04643 0.04961 0.05109 0.05248 Eigenvalues --- 0.05325 0.05434 0.05436 0.05487 0.05563 Eigenvalues --- 0.05624 0.06162 0.10089 0.13491 0.15662 Eigenvalues --- 0.15877 0.15911 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.16076 0.16167 0.16886 0.17180 Eigenvalues --- 0.19764 0.20434 0.22005 0.22863 0.23630 Eigenvalues --- 0.23859 0.24617 0.24901 0.26233 0.27132 Eigenvalues --- 0.27985 0.28464 0.28508 0.28519 0.28639 Eigenvalues --- 0.29450 0.31870 0.33653 0.34712 0.34792 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 0.34898 0.35210 0.37738 Eigenvalues --- 0.38861 0.39446 0.40452 0.41745 0.41774 Eigenvalues --- 0.43004 0.43385 0.75287 RFO step: Lambda=-5.33768932D-03 EMin= 1.92650807D-03 Quartic linear search produced a step of -0.33342. Iteration 1 RMS(Cart)= 0.12758976 RMS(Int)= 0.00774144 Iteration 2 RMS(Cart)= 0.01329429 RMS(Int)= 0.00194986 Iteration 3 RMS(Cart)= 0.00024685 RMS(Int)= 0.00194319 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00194319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90063 0.00008 0.00236 -0.00489 -0.00254 2.89809 R2 2.06527 0.00012 -0.00030 0.00040 0.00010 2.06537 R3 2.06828 0.00025 -0.00064 0.00099 0.00036 2.06864 R4 2.06595 -0.00027 0.00004 -0.00115 -0.00111 2.06484 R5 2.89652 0.00275 0.00302 0.00982 0.01284 2.90936 R6 2.89366 0.00053 0.00422 0.00120 0.00542 2.89908 R7 2.07282 -0.00086 -0.00074 -0.00089 -0.00163 2.07118 R8 2.85723 0.00462 0.00469 0.01807 0.02276 2.87999 R9 2.07168 0.00051 -0.00069 0.00114 0.00045 2.07213 R10 2.07304 -0.00009 -0.00090 0.00069 -0.00021 2.07282 R11 2.63577 -0.00003 -0.00311 0.01224 0.00912 2.64489 R12 2.64043 -0.00157 -0.00303 0.00604 0.00300 2.64343 R13 2.62741 -0.00031 -0.00253 0.00912 0.00659 2.63400 R14 2.05100 -0.00221 -0.00155 -0.00583 -0.00738 2.04362 R15 2.63894 0.00050 -0.00041 0.00701 0.00661 2.64554 R16 2.05239 -0.00050 -0.00112 0.00053 -0.00059 2.05179 R17 2.63755 0.00244 -0.00218 0.01138 0.00921 2.64676 R18 2.86151 0.00953 0.01202 0.01534 0.02735 2.88886 R19 2.62792 0.00050 -0.00174 0.00898 0.00725 2.63517 R20 2.04139 -0.00247 -0.00179 -0.00066 -0.00246 2.03894 R21 2.05237 -0.00032 -0.00065 0.00086 0.00021 2.05258 R22 2.92731 -0.00042 0.00298 -0.00455 -0.00157 2.92574 R23 2.87284 0.00171 -0.00086 0.01109 0.01022 2.88307 R24 2.07035 0.00144 -0.00103 0.00342 0.00239 2.07274 R25 2.05621 0.00093 0.00027 0.00262 0.00289 2.05910 R26 2.06458 -0.00007 -0.00066 0.00062 -0.00004 2.06454 R27 2.06063 -0.00100 -0.00120 -0.00180 -0.00301 2.05763 R28 2.55489 0.00504 -0.00374 0.05510 0.05136 2.60625 R29 2.28533 -0.00575 -0.01003 0.02140 0.01137 2.29670 R30 1.83436 0.00002 -0.00796 0.03056 0.02260 1.85697 R31 2.06647 -0.00116 -0.00162 -0.00641 -0.00803 2.05844 R32 2.06920 -0.00008 -0.00055 0.00021 -0.00034 2.06886 R33 2.06545 0.00014 -0.00016 0.00052 0.00035 2.06581 A1 1.94245 -0.00008 -0.00155 0.00018 -0.00137 1.94108 A2 1.93355 0.00049 -0.00199 0.00443 0.00245 1.93600 A3 1.95189 -0.00120 -0.00056 -0.00896 -0.00953 1.94236 A4 1.87631 -0.00010 0.00200 -0.00055 0.00145 1.87776 A5 1.87882 0.00058 0.00090 0.00331 0.00420 1.88301 A6 1.87756 0.00036 0.00145 0.00191 0.00337 1.88093 A7 1.91221 0.00189 -0.00117 0.00550 0.00437 1.91658 A8 1.92874 -0.00038 -0.00331 -0.01380 -0.01708 1.91166 A9 1.86313 -0.00012 0.00641 -0.00648 -0.00005 1.86307 A10 1.96637 -0.00151 -0.00181 0.00731 0.00551 1.97188 A11 1.89413 -0.00006 -0.00015 -0.00024 -0.00042 1.89370 A12 1.89598 0.00024 0.00052 0.00720 0.00767 1.90365 A13 2.05303 0.00336 0.00391 0.02748 0.03139 2.08442 A14 1.88996 -0.00044 0.00075 0.00051 0.00124 1.89120 A15 1.90037 -0.00166 -0.00596 -0.01308 -0.01906 1.88131 A16 1.88301 -0.00110 -0.00600 -0.00928 -0.01540 1.86761 A17 1.89731 -0.00129 -0.00354 0.00277 -0.00068 1.89664 A18 1.82700 0.00091 0.01217 -0.01293 -0.00084 1.82616 A19 2.15412 0.00240 0.00587 0.01160 0.01754 2.17166 A20 2.08215 -0.00057 -0.00432 -0.00532 -0.00956 2.07259 A21 2.04561 -0.00180 -0.00117 -0.00696 -0.00809 2.03751 A22 2.11154 0.00088 -0.00051 0.00417 0.00365 2.11519 A23 2.09986 0.00002 0.00096 0.00222 0.00320 2.10306 A24 2.07158 -0.00090 -0.00039 -0.00652 -0.00689 2.06469 A25 2.12184 0.00217 0.00296 0.00244 0.00538 2.12722 A26 2.06912 -0.00085 -0.00220 0.00031 -0.00191 2.06722 A27 2.09218 -0.00132 -0.00074 -0.00286 -0.00362 2.08855 A28 2.05471 -0.00386 -0.00369 -0.00692 -0.01059 2.04412 A29 2.05924 -0.00655 -0.01119 0.00154 -0.00966 2.04958 A30 2.16918 0.01041 0.01489 0.00532 0.02021 2.18939 A31 2.10171 0.00128 0.00091 0.00432 0.00522 2.10693 A32 2.09125 0.00029 0.00224 -0.00173 0.00050 2.09175 A33 2.09023 -0.00156 -0.00314 -0.00258 -0.00573 2.08450 A34 2.13074 0.00134 0.00157 0.00278 0.00434 2.13508 A35 2.08241 -0.00109 -0.00065 -0.00365 -0.00430 2.07812 A36 2.07003 -0.00025 -0.00093 0.00088 -0.00004 2.06999 A37 1.95073 -0.00074 -0.00571 0.00579 -0.00004 1.95069 A38 2.04163 0.00903 0.00722 0.00734 0.01447 2.05610 A39 1.86548 -0.00228 -0.00253 0.01118 0.00851 1.87399 A40 1.93553 -0.00877 -0.01336 -0.02804 -0.04136 1.89417 A41 1.84835 0.00287 0.00980 0.01316 0.02279 1.87114 A42 1.80422 -0.00016 0.00677 -0.00721 -0.00036 1.80386 A43 1.94118 -0.00002 -0.00088 -0.00191 -0.00279 1.93839 A44 1.92408 0.00087 -0.00235 0.00705 0.00471 1.92879 A45 1.91938 -0.00116 0.00294 -0.00594 -0.00300 1.91637 A46 1.90176 -0.00037 -0.00046 -0.00162 -0.00207 1.89969 A47 1.89681 0.00042 -0.00085 0.00170 0.00084 1.89765 A48 1.87931 0.00027 0.00166 0.00077 0.00243 1.88174 A49 1.92859 -0.00271 -0.00961 0.02551 0.00136 1.92995 A50 2.23790 0.00638 0.01200 -0.00177 -0.00431 2.23359 A51 2.11171 -0.00316 -0.00130 0.00206 -0.01400 2.09771 A52 1.84070 0.00334 -0.00521 0.05163 0.04641 1.88711 A53 1.96782 -0.00152 0.00131 -0.00337 -0.00206 1.96575 A54 1.92516 0.00027 -0.00243 0.00312 0.00069 1.92585 A55 1.93468 0.00063 -0.00206 0.00331 0.00125 1.93593 A56 1.87514 0.00049 0.00070 -0.00119 -0.00049 1.87465 A57 1.88422 0.00019 -0.00028 -0.00002 -0.00030 1.88392 A58 1.87325 0.00000 0.00299 -0.00201 0.00098 1.87423 D1 3.10782 0.00054 0.00207 0.00249 0.00456 3.11238 D2 -0.99863 -0.00031 -0.00327 0.00611 0.00283 -0.99581 D3 1.06008 -0.00031 -0.00073 0.00350 0.00280 1.06289 D4 -1.08876 0.00069 0.00226 0.00486 0.00711 -1.08166 D5 1.08796 -0.00017 -0.00308 0.00847 0.00537 1.09334 D6 -3.13650 -0.00016 -0.00054 0.00586 0.00535 -3.13115 D7 1.00567 0.00068 0.00237 0.00430 0.00666 1.01233 D8 -3.10079 -0.00018 -0.00297 0.00792 0.00493 -3.09586 D9 -1.04207 -0.00017 -0.00043 0.00531 0.00490 -1.03717 D10 -2.86723 -0.00115 -0.05912 0.03665 -0.02256 -2.88979 D11 -0.72823 -0.00055 -0.06373 0.04458 -0.01913 -0.74736 D12 1.24875 -0.00054 -0.05214 0.02305 -0.02903 1.21972 D13 1.26122 -0.00099 -0.05277 0.04530 -0.00757 1.25365 D14 -2.88295 -0.00039 -0.05738 0.05322 -0.00414 -2.88710 D15 -0.90598 -0.00038 -0.04579 0.03170 -0.01404 -0.92002 D16 -0.83903 -0.00029 -0.05218 0.03180 -0.02046 -0.85949 D17 1.29997 0.00031 -0.05679 0.03972 -0.01703 1.28294 D18 -3.00624 0.00031 -0.04520 0.01820 -0.02693 -3.03317 D19 3.12021 -0.00041 0.00124 0.00479 0.00602 3.12623 D20 -1.06673 -0.00061 0.00129 0.00320 0.00450 -1.06224 D21 1.00557 -0.00004 0.00217 0.00478 0.00695 1.01252 D22 -1.01746 0.00069 -0.00394 0.00696 0.00299 -1.01447 D23 1.07878 0.00048 -0.00389 0.00537 0.00146 1.08024 D24 -3.13210 0.00105 -0.00301 0.00695 0.00392 -3.12818 D25 1.08173 -0.00018 -0.00492 0.01620 0.01130 1.09303 D26 -3.10521 -0.00039 -0.00487 0.01461 0.00977 -3.09544 D27 -1.03291 0.00018 -0.00399 0.01619 0.01223 -1.02068 D28 0.26660 0.00071 -0.06235 0.10858 0.04616 0.31275 D29 -2.93162 0.00115 -0.05028 0.09371 0.04332 -2.88830 D30 -1.87595 -0.00021 -0.06115 0.09580 0.03473 -1.84122 D31 1.20902 0.00023 -0.04908 0.08094 0.03189 1.24091 D32 2.43533 -0.00009 -0.07054 0.11419 0.04370 2.47903 D33 -0.76289 0.00035 -0.05847 0.09932 0.04087 -0.72202 D34 3.10313 0.00014 0.00675 -0.00624 0.00039 3.10352 D35 -0.01645 -0.00023 0.00245 0.00036 0.00273 -0.01373 D36 0.01706 -0.00033 -0.00505 0.00830 0.00324 0.02030 D37 -3.10252 -0.00069 -0.00935 0.01490 0.00558 -3.09695 D38 -3.10652 -0.00006 -0.00567 0.00812 0.00231 -3.10421 D39 0.03448 -0.00011 -0.00703 0.01107 0.00390 0.03838 D40 -0.01806 0.00048 0.00574 -0.00523 0.00053 -0.01753 D41 3.12294 0.00043 0.00438 -0.00228 0.00212 3.12506 D42 -0.00076 -0.00006 0.00129 -0.00371 -0.00245 -0.00321 D43 -3.13167 -0.00004 -0.00060 0.00890 0.00828 -3.12339 D44 3.11917 0.00031 0.00552 -0.01011 -0.00462 3.11455 D45 -0.01174 0.00032 0.00364 0.00251 0.00612 -0.00563 D46 -0.01497 0.00033 0.00202 -0.00418 -0.00213 -0.01710 D47 3.13740 -0.00025 0.00015 0.00082 0.00090 3.13830 D48 3.11580 0.00032 0.00393 -0.01694 -0.01298 3.10283 D49 -0.01502 -0.00026 0.00206 -0.01193 -0.00995 -0.02497 D50 0.01400 -0.00018 -0.00139 0.00724 0.00585 0.01985 D51 -3.12560 -0.00036 -0.00261 0.00283 0.00020 -3.12540 D52 -3.13910 0.00031 0.00052 0.00186 0.00232 -3.13678 D53 0.00448 0.00014 -0.00071 -0.00255 -0.00332 0.00116 D54 -1.13090 -0.00318 0.01877 -0.19717 -0.17843 -1.30933 D55 2.89445 0.00192 0.03706 -0.16880 -0.13165 2.76280 D56 0.88388 -0.00146 0.02602 -0.17180 -0.14588 0.73800 D57 2.02223 -0.00370 0.01685 -0.19173 -0.17489 1.84734 D58 -0.23560 0.00141 0.03513 -0.16335 -0.12811 -0.36372 D59 -2.24618 -0.00198 0.02409 -0.16636 -0.14234 -2.38852 D60 0.00255 -0.00024 -0.00260 -0.00255 -0.00520 -0.00265 D61 -3.13845 -0.00019 -0.00125 -0.00547 -0.00678 3.13796 D62 -3.14103 -0.00006 -0.00138 0.00185 0.00043 -3.14060 D63 0.00116 -0.00001 -0.00003 -0.00107 -0.00115 0.00000 D64 3.02603 -0.00195 0.00406 0.01422 0.01832 3.04436 D65 -1.14566 -0.00184 0.00134 0.01566 0.01703 -1.12863 D66 0.92392 -0.00169 0.00375 0.01728 0.02105 0.94497 D67 -0.94495 0.00216 -0.00219 0.00457 0.00249 -0.94246 D68 1.16654 0.00226 -0.00491 0.00601 0.00119 1.16773 D69 -3.04707 0.00241 -0.00250 0.00762 0.00522 -3.04185 D70 1.00080 -0.00053 0.00439 -0.00975 -0.00549 0.99531 D71 3.11229 -0.00042 0.00167 -0.00831 -0.00678 3.10551 D72 -1.10132 -0.00027 0.00408 -0.00670 -0.00275 -1.10407 D73 -2.96662 0.00228 0.00271 0.21808 0.22016 -2.74646 D74 0.28268 -0.00288 -0.05444 -0.06033 -0.11397 0.16871 D75 1.05155 0.00364 0.01729 0.23041 0.24706 1.29860 D76 -1.98234 -0.00152 -0.03986 -0.04801 -0.08708 -2.06941 D77 -0.92232 0.00412 0.00840 0.23081 0.23834 -0.68398 D78 2.32697 -0.00104 -0.04875 -0.04760 -0.09579 2.23119 D79 -3.08707 -0.00263 -0.03213 -0.10979 -0.14115 3.05497 D80 -0.04415 0.00278 0.01962 0.14487 0.16372 0.11957 Item Value Threshold Converged? Maximum Force 0.010415 0.000450 NO RMS Force 0.002174 0.000300 NO Maximum Displacement 0.837584 0.001800 NO RMS Displacement 0.132428 0.001200 NO Predicted change in Energy=-4.683799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028497 -0.287266 -0.024069 2 6 0 -0.128113 0.108575 1.449269 3 6 0 1.243655 0.074560 2.147382 4 6 0 1.310070 0.103751 3.669677 5 6 0 0.235269 -0.196268 4.514494 6 6 0 0.383415 -0.191936 5.900447 7 6 0 1.606608 0.106788 6.512371 8 6 0 2.691103 0.383247 5.670269 9 6 0 2.535639 0.380763 4.284494 10 1 0 3.398954 0.603174 3.664007 11 1 0 3.658039 0.604269 6.094932 12 6 0 1.653328 0.086293 8.040241 13 6 0 0.967965 1.332339 8.652356 14 1 0 0.920742 1.259344 9.738511 15 1 0 1.513003 2.240073 8.383050 16 1 0 -0.045022 1.424336 8.263786 17 6 0 3.012696 -0.096570 8.708298 18 8 0 2.861826 -0.590260 9.987208 19 1 0 3.756037 -0.769200 10.353260 20 8 0 4.110892 -0.072069 8.188232 21 1 0 1.087110 -0.792027 8.373438 22 1 0 -0.475568 -0.448128 6.513141 23 1 0 -0.729312 -0.460139 4.102836 24 1 0 1.775295 -0.826998 1.820404 25 1 0 1.840696 0.906338 1.753864 26 6 0 -0.813753 1.477801 1.542358 27 1 0 -0.964420 1.801996 2.571300 28 1 0 -0.208117 2.241407 1.043679 29 1 0 -1.788896 1.460423 1.048565 30 1 0 -0.772911 -0.647043 1.912457 31 1 0 -0.937483 -0.299271 -0.535214 32 1 0 0.673743 0.421511 -0.552847 33 1 0 0.472888 -1.280577 -0.122905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533604 0.000000 3 C 2.514502 1.539567 0.000000 4 C 3.929259 2.645487 1.524023 0.000000 5 C 4.544181 3.101706 2.587162 1.399616 0.000000 6 C 5.935902 4.490540 3.859602 2.433609 1.393855 7 C 6.735782 5.352034 4.380172 2.858121 2.442116 8 C 6.321751 5.083332 3.821142 2.446986 2.775387 9 C 5.029487 3.899765 2.515995 1.398841 2.382765 10 H 5.074916 4.194031 2.687918 2.147765 3.372142 11 H 7.170117 6.013555 4.657574 3.412527 3.854089 12 C 8.234847 6.827513 5.907094 4.384058 3.810725 13 C 8.876151 7.388061 6.631191 5.143302 4.471620 14 H 9.924519 8.434210 7.689814 6.190131 5.466173 15 H 8.903417 7.437329 6.606478 5.178894 4.747009 16 H 8.463068 6.940877 6.394762 4.968506 4.094156 17 C 9.230170 7.912033 6.797383 5.322290 5.031107 18 O 10.408900 9.073285 8.032642 6.542232 6.083143 19 H 11.037018 9.753879 8.623249 7.170431 6.842167 20 O 9.173557 7.963380 6.688380 5.319104 5.341558 21 H 8.479007 7.087452 6.288025 4.793485 3.996500 22 H 6.558588 5.106216 4.721100 3.402699 2.136192 23 H 4.199465 2.779622 2.828835 2.159787 1.081437 24 H 2.597054 2.153137 1.096523 2.121919 3.166642 25 H 2.805317 2.146023 1.096891 2.143839 3.378493 26 C 2.505702 1.534128 2.562824 3.305165 3.568829 27 H 3.476613 2.196825 2.835373 3.043644 3.034521 28 H 2.755042 2.172528 2.832142 3.710839 4.264435 29 H 2.740051 2.178591 3.510610 4.279529 4.342180 30 H 2.126459 1.096023 2.154632 2.826716 2.826698 31 H 1.092947 2.181649 3.477562 4.784875 5.185123 32 H 1.094675 2.179305 2.781440 4.282007 5.123656 33 H 1.092666 2.182355 2.754030 4.123217 4.768402 6 7 8 9 10 6 C 0.000000 7 C 1.399960 0.000000 8 C 2.389402 1.400605 0.000000 9 C 2.751610 2.429320 1.394470 0.000000 10 H 3.837621 3.401776 2.138810 1.086179 0.000000 11 H 3.375637 2.151769 1.078960 2.141827 2.444692 12 C 2.503759 1.528721 2.604213 3.869214 4.739810 13 C 3.199705 2.547425 3.572509 4.737226 5.596875 14 H 4.138318 3.493820 4.522424 5.755528 6.593306 15 H 3.654306 2.838856 3.492120 4.615298 5.339065 16 H 2.895041 2.744315 3.911083 4.856296 5.804588 17 C 3.847888 2.615441 3.092453 4.474983 5.107221 18 O 4.796123 3.759779 4.428637 5.793982 6.457217 19 H 5.615635 4.487742 4.938889 6.296166 6.837910 20 O 4.375205 3.018599 2.926304 4.233870 4.629408 21 H 2.640262 2.131037 3.355769 4.493677 5.428623 22 H 1.085763 2.154853 3.380743 3.836834 4.922877 23 H 2.131079 3.403497 3.855825 3.376392 4.285533 24 H 4.357452 4.786959 4.138219 2.847552 2.842628 25 H 4.530344 4.830886 4.041663 2.676427 2.483692 26 C 4.818108 5.695511 5.524645 4.465560 4.797215 27 H 4.107997 5.001596 4.997930 4.147933 4.655129 28 H 5.464363 6.144625 5.767458 4.636063 4.749831 29 H 5.566864 6.573808 6.526166 5.508040 5.872751 30 H 4.177113 5.233506 5.213640 4.198744 4.694191 31 H 6.570694 7.503715 7.220837 5.979516 6.103488 32 H 6.488883 7.133484 6.542046 5.183453 5.024106 33 H 6.121594 6.872918 6.422589 5.142000 5.143062 11 12 13 14 15 11 H 0.000000 12 C 2.841019 0.000000 13 C 3.782459 1.548236 0.000000 14 H 4.604083 2.190172 1.089629 0.000000 15 H 3.537303 2.185401 1.092508 1.774789 0.000000 16 H 4.369106 2.173643 1.088849 1.770519 1.762694 17 C 2.781604 1.525654 2.495162 2.697427 2.795490 18 O 4.148573 2.389324 3.010801 2.692711 3.521850 19 H 4.475419 3.240882 3.883669 3.540029 4.238945 20 O 2.245978 2.467104 3.473581 3.788546 3.483244 21 H 3.708221 1.096845 2.145908 2.469661 3.061880 22 H 4.285924 2.673918 3.135297 3.907449 3.831109 23 H 4.934598 4.634514 5.176085 6.118834 5.535283 24 H 4.885166 6.287714 7.210415 8.232831 7.248727 25 H 4.715808 6.342406 6.966514 8.045217 6.769958 26 C 6.440955 7.088389 7.331285 8.380520 7.265667 27 H 5.934447 6.301234 6.397963 7.430829 6.332928 28 H 6.568298 7.553898 7.752518 8.822635 7.538476 29 H 7.474484 7.913322 8.089148 9.104819 8.081154 30 H 6.220305 6.631301 7.237046 8.231033 7.445093 31 H 8.117515 8.966571 9.523882 10.556122 9.591068 32 H 7.289196 8.655236 9.254832 10.328360 9.157607 33 H 7.235975 8.360546 9.169386 10.193101 9.264345 16 17 18 19 20 16 H 0.000000 17 C 3.443891 0.000000 18 O 3.934278 1.379167 0.000000 19 H 4.860612 1.926366 0.982664 0.000000 20 O 4.417755 1.215362 2.250556 2.302011 0.000000 21 H 2.491187 2.074529 2.407193 3.323159 3.113824 22 H 2.599278 4.136459 4.819495 5.723293 4.897241 23 H 4.618766 5.945173 6.894855 7.699459 6.345758 24 H 7.063939 7.036176 8.242165 8.759926 6.824528 25 H 6.797303 7.123451 8.430329 8.968030 6.892907 26 C 6.765456 8.274723 9.439398 10.176639 8.415573 27 H 5.778608 7.555445 8.680941 9.457942 7.798772 28 H 7.268022 8.636328 9.870643 10.556826 8.663179 29 H 7.423059 9.173386 10.282696 11.058700 9.387805 30 H 6.720105 7.798545 8.855289 9.579846 7.972922 31 H 9.010533 10.054229 11.191103 11.866290 10.081480 32 H 8.902544 9.565976 10.812221 11.395678 9.405535 33 H 8.827308 9.265131 10.411433 10.990478 9.152627 21 22 23 24 25 21 H 0.000000 22 H 2.453759 0.000000 23 H 4.652696 2.423654 0.000000 24 H 6.589164 5.218401 3.408393 0.000000 25 H 6.875398 5.463550 3.740304 1.735845 0.000000 26 C 7.445069 5.341559 3.212287 3.477438 2.723491 27 H 6.678513 4.565101 2.741922 3.870594 3.055991 28 H 8.037705 6.100832 4.114419 3.735282 2.546450 29 H 8.185274 5.935402 3.760299 4.304822 3.738769 30 H 6.724952 4.614572 2.198772 2.556210 3.044518 31 H 9.149091 7.065044 4.645506 3.631336 3.796269 32 H 9.017877 7.211475 4.941787 2.899053 2.630162 33 H 8.532514 6.754973 4.469373 2.382949 3.189947 26 27 28 29 30 26 C 0.000000 27 H 1.089277 0.000000 28 H 1.094792 1.760313 0.000000 29 H 1.093178 1.764980 1.763185 0.000000 30 H 2.157221 2.543333 3.068698 2.493982 0.000000 31 H 2.736713 3.750531 3.078948 2.515906 2.477725 32 H 2.778179 3.788088 2.576547 3.115839 3.051612 33 H 3.469466 4.338992 3.772142 3.741803 2.469024 31 32 33 31 H 0.000000 32 H 1.765188 0.000000 33 H 1.766949 1.767001 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 5.404726 -0.531585 -0.531388 2 6 0 4.071545 0.179891 -0.269909 3 6 0 2.971454 -0.859915 0.010929 4 6 0 1.509264 -0.431880 -0.026901 5 6 0 1.042687 0.737592 -0.638102 6 6 0 -0.317222 1.041504 -0.671528 7 6 0 -1.277859 0.196624 -0.102984 8 6 0 -0.817683 -0.986967 0.487817 9 6 0 0.544449 -1.283666 0.521142 10 1 0 0.863608 -2.209501 0.990984 11 1 0 -1.521596 -1.677445 0.925883 12 6 0 -2.740597 0.631456 -0.194117 13 6 0 -3.062711 1.774499 0.799226 14 1 0 -4.078722 2.141799 0.657434 15 1 0 -2.953191 1.428395 1.829659 16 1 0 -2.368504 2.599870 0.649456 17 6 0 -3.812916 -0.445275 -0.058462 18 8 0 -4.991576 -0.032002 -0.643327 19 1 0 -5.629267 -0.778752 -0.606687 20 8 0 -3.670021 -1.605187 0.275141 21 1 0 -2.902956 1.024729 -1.205080 22 1 0 -0.631439 1.952131 -1.172435 23 1 0 1.732189 1.418879 -1.117623 24 1 0 3.083316 -1.682943 -0.704944 25 1 0 3.179656 -1.312484 0.988172 26 6 0 4.244987 1.191241 0.870546 27 1 0 3.328599 1.738221 1.088648 28 1 0 4.547925 0.679856 1.789939 29 1 0 5.023365 1.920367 0.630669 30 1 0 3.814973 0.717870 -1.189699 31 1 0 6.196784 0.185097 -0.762784 32 1 0 5.721817 -1.102890 0.346892 33 1 0 5.325471 -1.226801 -1.370620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8050477 0.2226086 0.2091171 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 951.9724322238 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= 513 RedAO= T EigKep= 1.24D-06 NBF= 513 NBsUse= 511 1.00D-06 EigRej= 6.10D-07 NBFU= 511 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009851 -0.000768 -0.000183 Ang= 1.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.897021242 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0046 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 0.000969884 -0.000848038 -0.000392946 2 6 -0.000231862 -0.000702847 -0.000423733 3 6 0.000590215 -0.000026651 0.000543917 4 6 -0.000673248 0.000068465 0.001736405 5 6 0.003301572 0.000508597 -0.000078828 6 6 0.002096131 -0.000496845 -0.000775657 7 6 0.003363983 -0.003323191 -0.002045531 8 6 -0.003677180 0.002354402 -0.000781980 9 6 -0.001691846 0.001549248 0.002208215 10 1 -0.000357447 0.000075251 0.000418897 11 1 0.000338455 -0.000534932 0.000094390 12 6 -0.000172141 0.006544088 0.004892966 13 6 -0.000016424 0.001276112 -0.001500830 14 1 -0.000067295 -0.000082681 0.000653496 15 1 -0.000118747 -0.000277722 0.000028135 16 1 -0.000884137 0.000312276 0.000041378 17 6 0.017971914 -0.034869167 -0.009016312 18 8 0.005586310 0.010298433 -0.002491410 19 1 -0.009892013 0.003887635 -0.008041665 20 8 -0.015113054 0.011729096 0.011055811 21 1 0.000092279 0.002087072 -0.000238287 22 1 0.000087647 0.000395833 0.000242911 23 1 -0.001190739 0.000782975 -0.000948132 24 1 -0.000970347 -0.000910066 -0.000132017 25 1 0.000338182 0.000245250 0.001370957 26 6 0.000726120 -0.000210435 0.000715708 27 1 -0.000088237 -0.000148082 0.002002626 28 1 0.000163702 -0.000212192 -0.000034078 29 1 0.000024000 -0.000275349 0.000398123 30 1 -0.000629876 0.000983239 0.000808031 31 1 0.000061591 0.000152670 0.000219780 32 1 0.000053459 -0.000107470 -0.000054046 33 1 0.000009151 -0.000224974 -0.000476295 ------------------------------------------------------------------- Cartesian Forces: Max 0.034869167 RMS 0.005125617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018148932 RMS 0.002859946 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= 1.44D-03 DEPred=-4.68D-03 R=-3.08D-01 Trust test=-3.08D-01 RLast= 6.40D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59046. Iteration 1 RMS(Cart)= 0.07788436 RMS(Int)= 0.00229333 Iteration 2 RMS(Cart)= 0.00373471 RMS(Int)= 0.00051130 Iteration 3 RMS(Cart)= 0.00001060 RMS(Int)= 0.00051124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89809 0.00105 0.00150 0.00000 0.00150 2.89959 R2 2.06537 -0.00016 -0.00006 0.00000 -0.00006 2.06531 R3 2.06864 -0.00001 -0.00021 0.00000 -0.00021 2.06843 R4 2.06484 0.00025 0.00066 0.00000 0.00066 2.06549 R5 2.90936 -0.00222 -0.00758 0.00000 -0.00758 2.90178 R6 2.89908 -0.00094 -0.00320 0.00000 -0.00320 2.89588 R7 2.07118 0.00003 0.00096 0.00000 0.00096 2.07215 R8 2.87999 -0.00455 -0.01344 0.00000 -0.01344 2.86655 R9 2.07213 0.00032 -0.00027 0.00000 -0.00027 2.07186 R10 2.07282 -0.00012 0.00013 0.00000 0.00013 2.07295 R11 2.64489 -0.00463 -0.00538 0.00000 -0.00538 2.63951 R12 2.64343 -0.00243 -0.00177 0.00000 -0.00177 2.64166 R13 2.63400 -0.00376 -0.00389 0.00000 -0.00389 2.63011 R14 2.04362 0.00123 0.00436 0.00000 0.00436 2.04798 R15 2.64554 -0.00348 -0.00390 0.00000 -0.00390 2.64164 R16 2.05179 -0.00003 0.00035 0.00000 0.00035 2.05214 R17 2.64676 -0.00401 -0.00544 0.00000 -0.00544 2.64132 R18 2.88886 -0.00471 -0.01615 0.00000 -0.01615 2.87271 R19 2.63517 -0.00412 -0.00428 0.00000 -0.00428 2.63089 R20 2.03894 0.00023 0.00145 0.00000 0.00145 2.04039 R21 2.05258 -0.00051 -0.00012 0.00000 -0.00012 2.05246 R22 2.92574 0.00116 0.00093 0.00000 0.00093 2.92667 R23 2.88307 -0.00393 -0.00604 0.00000 -0.00604 2.87703 R24 2.07274 -0.00179 -0.00141 0.00000 -0.00141 2.07133 R25 2.05910 0.00066 -0.00171 0.00000 -0.00171 2.05740 R26 2.06454 -0.00030 0.00003 0.00000 0.00003 2.06457 R27 2.05763 0.00083 0.00178 0.00000 0.00178 2.05940 R28 2.60625 -0.01438 -0.03033 0.00000 -0.03033 2.57592 R29 2.29670 -0.01815 -0.00671 0.00000 -0.00671 2.28999 R30 1.85697 -0.01270 -0.01335 0.00000 -0.01335 1.84362 R31 2.05844 0.00186 0.00474 0.00000 0.00474 2.06318 R32 2.06886 -0.00004 0.00020 0.00000 0.00020 2.06906 R33 2.06581 -0.00020 -0.00021 0.00000 -0.00021 2.06560 A1 1.94108 -0.00045 0.00081 0.00000 0.00081 1.94189 A2 1.93600 0.00007 -0.00144 0.00000 -0.00144 1.93455 A3 1.94236 0.00071 0.00562 0.00000 0.00563 1.94799 A4 1.87776 0.00007 -0.00086 0.00000 -0.00086 1.87691 A5 1.88301 -0.00013 -0.00248 0.00000 -0.00247 1.88054 A6 1.88093 -0.00030 -0.00199 0.00000 -0.00199 1.87894 A7 1.91658 0.00018 -0.00258 0.00000 -0.00258 1.91400 A8 1.91166 0.00284 0.01009 0.00000 0.01008 1.92174 A9 1.86307 -0.00032 0.00003 0.00000 0.00003 1.86310 A10 1.97188 -0.00282 -0.00326 0.00000 -0.00325 1.96863 A11 1.89370 0.00098 0.00025 0.00000 0.00026 1.89396 A12 1.90365 -0.00076 -0.00453 0.00000 -0.00452 1.89913 A13 2.08442 -0.00605 -0.01854 0.00000 -0.01854 2.06589 A14 1.89120 0.00095 -0.00073 0.00000 -0.00073 1.89047 A15 1.88131 0.00279 0.01125 0.00000 0.01126 1.89257 A16 1.86761 0.00281 0.00909 0.00000 0.00912 1.87673 A17 1.89664 0.00038 0.00040 0.00000 0.00038 1.89701 A18 1.82616 -0.00026 0.00050 0.00000 0.00051 1.82667 A19 2.17166 -0.00396 -0.01035 0.00000 -0.01035 2.16130 A20 2.07259 0.00213 0.00565 0.00000 0.00564 2.07823 A21 2.03751 0.00186 0.00478 0.00000 0.00478 2.04229 A22 2.11519 -0.00098 -0.00216 0.00000 -0.00216 2.11303 A23 2.10306 -0.00005 -0.00189 0.00000 -0.00189 2.10117 A24 2.06469 0.00103 0.00407 0.00000 0.00407 2.06876 A25 2.12722 -0.00080 -0.00318 0.00000 -0.00318 2.12404 A26 2.06722 0.00071 0.00113 0.00000 0.00113 2.06835 A27 2.08855 0.00010 0.00214 0.00000 0.00214 2.09070 A28 2.04412 0.00195 0.00625 0.00000 0.00625 2.05037 A29 2.04958 -0.00224 0.00570 0.00000 0.00570 2.05528 A30 2.18939 0.00030 -0.01193 0.00000 -0.01193 2.17746 A31 2.10693 -0.00104 -0.00308 0.00000 -0.00308 2.10385 A32 2.09175 0.00050 -0.00030 0.00000 -0.00029 2.09145 A33 2.08450 0.00054 0.00338 0.00000 0.00338 2.08788 A34 2.13508 -0.00097 -0.00256 0.00000 -0.00256 2.13252 A35 2.07812 0.00064 0.00254 0.00000 0.00254 2.08065 A36 2.06999 0.00033 0.00003 0.00000 0.00003 2.07002 A37 1.95069 -0.00091 0.00002 0.00000 0.00005 1.95075 A38 2.05610 -0.00199 -0.00855 0.00000 -0.00846 2.04764 A39 1.87399 0.00102 -0.00502 0.00000 -0.00498 1.86901 A40 1.89417 0.00258 0.02442 0.00000 0.02440 1.91857 A41 1.87114 -0.00052 -0.01346 0.00000 -0.01345 1.85769 A42 1.80386 -0.00008 0.00021 0.00000 0.00017 1.80403 A43 1.93839 -0.00013 0.00165 0.00000 0.00165 1.94004 A44 1.92879 -0.00016 -0.00278 0.00000 -0.00278 1.92601 A45 1.91637 0.00061 0.00177 0.00000 0.00177 1.91815 A46 1.89969 0.00007 0.00122 0.00000 0.00122 1.90091 A47 1.89765 -0.00026 -0.00050 0.00000 -0.00050 1.89716 A48 1.88174 -0.00014 -0.00144 0.00000 -0.00144 1.88031 A49 1.92995 -0.00476 -0.00080 0.00000 0.00305 1.93301 A50 2.23359 0.00440 0.00255 0.00000 0.00640 2.23999 A51 2.09771 0.00265 0.00827 0.00000 0.01212 2.10983 A52 1.88711 -0.00746 -0.02740 0.00000 -0.02740 1.85971 A53 1.96575 -0.00105 0.00122 0.00000 0.00122 1.96697 A54 1.92585 -0.00008 -0.00041 0.00000 -0.00041 1.92544 A55 1.93593 -0.00001 -0.00074 0.00000 -0.00074 1.93519 A56 1.87465 0.00057 0.00029 0.00000 0.00029 1.87494 A57 1.88392 0.00034 0.00018 0.00000 0.00018 1.88410 A58 1.87423 0.00032 -0.00058 0.00000 -0.00058 1.87365 D1 3.11238 0.00098 -0.00269 0.00000 -0.00269 3.10969 D2 -0.99581 -0.00052 -0.00167 0.00000 -0.00167 -0.99748 D3 1.06289 -0.00010 -0.00166 0.00000 -0.00166 1.06123 D4 -1.08166 0.00082 -0.00420 0.00000 -0.00420 -1.08585 D5 1.09334 -0.00068 -0.00317 0.00000 -0.00317 1.09017 D6 -3.13115 -0.00026 -0.00316 0.00000 -0.00316 -3.13432 D7 1.01233 0.00096 -0.00393 0.00000 -0.00393 1.00840 D8 -3.09586 -0.00054 -0.00291 0.00000 -0.00291 -3.09877 D9 -1.03717 -0.00012 -0.00290 0.00000 -0.00290 -1.04007 D10 -2.88979 -0.00046 0.01332 0.00000 0.01334 -2.87645 D11 -0.74736 -0.00035 0.01130 0.00000 0.01129 -0.73607 D12 1.21972 0.00120 0.01714 0.00000 0.01713 1.23685 D13 1.25365 -0.00229 0.00447 0.00000 0.00449 1.25815 D14 -2.88710 -0.00217 0.00244 0.00000 0.00244 -2.88466 D15 -0.92002 -0.00063 0.00829 0.00000 0.00828 -0.91174 D16 -0.85949 -0.00019 0.01208 0.00000 0.01210 -0.84739 D17 1.28294 -0.00007 0.01006 0.00000 0.01005 1.29299 D18 -3.03317 0.00147 0.01590 0.00000 0.01588 -3.01728 D19 3.12623 0.00010 -0.00356 0.00000 -0.00355 3.12268 D20 -1.06224 0.00007 -0.00265 0.00000 -0.00265 -1.06489 D21 1.01252 0.00041 -0.00410 0.00000 -0.00410 1.00842 D22 -1.01447 0.00045 -0.00177 0.00000 -0.00176 -1.01623 D23 1.08024 0.00042 -0.00086 0.00000 -0.00086 1.07938 D24 -3.12818 0.00076 -0.00231 0.00000 -0.00231 -3.13049 D25 1.09303 -0.00068 -0.00667 0.00000 -0.00668 1.08635 D26 -3.09544 -0.00071 -0.00577 0.00000 -0.00578 -3.10122 D27 -1.02068 -0.00037 -0.00722 0.00000 -0.00723 -1.02791 D28 0.31275 -0.00009 -0.02725 0.00000 -0.02723 0.28552 D29 -2.88830 0.00048 -0.02558 0.00000 -0.02555 -2.91385 D30 -1.84122 0.00062 -0.02051 0.00000 -0.02052 -1.86175 D31 1.24091 0.00119 -0.01883 0.00000 -0.01884 1.22207 D32 2.47903 -0.00065 -0.02581 0.00000 -0.02582 2.45322 D33 -0.72202 -0.00007 -0.02413 0.00000 -0.02414 -0.74616 D34 3.10352 0.00006 -0.00023 0.00000 -0.00023 3.10329 D35 -0.01373 -0.00034 -0.00161 0.00000 -0.00161 -0.01533 D36 0.02030 -0.00052 -0.00191 0.00000 -0.00191 0.01839 D37 -3.09695 -0.00092 -0.00329 0.00000 -0.00329 -3.10024 D38 -3.10421 0.00016 -0.00137 0.00000 -0.00136 -3.10556 D39 0.03838 -0.00001 -0.00230 0.00000 -0.00230 0.03609 D40 -0.01753 0.00049 -0.00031 0.00000 -0.00032 -0.01784 D41 3.12506 0.00032 -0.00125 0.00000 -0.00125 3.12381 D42 -0.00321 0.00013 0.00145 0.00000 0.00145 -0.00176 D43 -3.12339 -0.00026 -0.00489 0.00000 -0.00489 -3.12828 D44 3.11455 0.00050 0.00273 0.00000 0.00273 3.11728 D45 -0.00563 0.00011 -0.00361 0.00000 -0.00361 -0.00924 D46 -0.01710 0.00031 0.00126 0.00000 0.00125 -0.01584 D47 3.13830 -0.00062 -0.00053 0.00000 -0.00052 3.13777 D48 3.10283 0.00071 0.00766 0.00000 0.00766 3.11048 D49 -0.02497 -0.00021 0.00588 0.00000 0.00588 -0.01908 D50 0.01985 -0.00035 -0.00345 0.00000 -0.00345 0.01640 D51 -3.12540 -0.00015 -0.00012 0.00000 -0.00011 -3.12551 D52 -3.13678 0.00064 -0.00137 0.00000 -0.00137 -3.13815 D53 0.00116 0.00084 0.00196 0.00000 0.00197 0.00313 D54 -1.30933 0.00020 0.10536 0.00000 0.10538 -1.20395 D55 2.76280 -0.00087 0.07773 0.00000 0.07770 2.84050 D56 0.73800 -0.00032 0.08614 0.00000 0.08615 0.82415 D57 1.84734 -0.00082 0.10327 0.00000 0.10329 1.95063 D58 -0.36372 -0.00189 0.07565 0.00000 0.07561 -0.28811 D59 -2.38852 -0.00134 0.08405 0.00000 0.08406 -2.30446 D60 -0.00265 -0.00006 0.00307 0.00000 0.00308 0.00043 D61 3.13796 0.00011 0.00400 0.00000 0.00401 -3.14122 D62 -3.14060 -0.00026 -0.00025 0.00000 -0.00025 -3.14085 D63 0.00000 -0.00009 0.00068 0.00000 0.00069 0.00069 D64 3.04436 0.00062 -0.01082 0.00000 -0.01080 3.03356 D65 -1.12863 0.00051 -0.01005 0.00000 -0.01003 -1.13867 D66 0.94497 0.00063 -0.01243 0.00000 -0.01241 0.93256 D67 -0.94246 -0.00065 -0.00147 0.00000 -0.00153 -0.94399 D68 1.16773 -0.00075 -0.00071 0.00000 -0.00076 1.16697 D69 -3.04185 -0.00063 -0.00308 0.00000 -0.00314 -3.04499 D70 0.99531 0.00020 0.00324 0.00000 0.00327 0.99859 D71 3.10551 0.00010 0.00400 0.00000 0.00404 3.10955 D72 -1.10407 0.00021 0.00163 0.00000 0.00166 -1.10241 D73 -2.74646 -0.00620 -0.13000 0.00000 -0.13002 -2.87648 D74 0.16871 0.00561 0.06729 0.00000 0.06732 0.23603 D75 1.29860 -0.00565 -0.14588 0.00000 -0.14593 1.15268 D76 -2.06941 0.00615 0.05142 0.00000 0.05142 -2.01799 D77 -0.68398 -0.00607 -0.14073 0.00000 -0.14074 -0.82472 D78 2.23119 0.00574 0.05656 0.00000 0.05661 2.28779 D79 3.05497 0.00584 0.08335 0.00000 0.08315 3.13812 D80 0.11957 -0.00527 -0.09667 0.00000 -0.09647 0.02310 Item Value Threshold Converged? Maximum Force 0.018149 0.000450 NO RMS Force 0.002860 0.000300 NO Maximum Displacement 0.493454 0.001800 NO RMS Displacement 0.078122 0.001200 NO Predicted change in Energy=-1.337359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000359 -0.283769 0.004958 2 6 0 -0.120501 0.128683 1.477989 3 6 0 1.260696 0.067063 2.146144 4 6 0 1.330057 0.090918 3.661281 5 6 0 0.237674 -0.162900 4.493887 6 6 0 0.376506 -0.170188 5.878722 7 6 0 1.607634 0.072485 6.494797 8 6 0 2.708672 0.305783 5.665988 9 6 0 2.563101 0.312621 4.281431 10 1 0 3.439784 0.496863 3.667329 11 1 0 3.680773 0.482630 6.101368 12 6 0 1.656181 0.047921 8.013997 13 6 0 0.895768 1.247028 8.632436 14 1 0 0.843504 1.162230 9.716597 15 1 0 1.391787 2.185560 8.374121 16 1 0 -0.118492 1.287512 8.235854 17 6 0 3.024278 -0.091566 8.667248 18 8 0 2.899650 -0.432406 9.981170 19 1 0 3.805354 -0.508075 10.335814 20 8 0 4.116756 0.033858 8.158088 21 1 0 1.127173 -0.855545 8.338548 22 1 0 -0.497734 -0.384746 6.486138 23 1 0 -0.735835 -0.380122 4.070100 24 1 0 1.767301 -0.844080 1.806699 25 1 0 1.873072 0.888000 1.753239 26 6 0 -0.771293 1.511819 1.586410 27 1 0 -0.894807 1.839432 2.620534 28 1 0 -0.158086 2.261615 1.075933 29 1 0 -1.755727 1.517458 1.111378 30 1 0 -0.773786 -0.608261 1.960189 31 1 0 -0.975552 -0.280103 -0.488444 32 1 0 0.648387 0.408036 -0.541489 33 1 0 0.421938 -1.286515 -0.099166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534396 0.000000 3 C 2.509585 1.535556 0.000000 4 C 3.908848 2.621509 1.516911 0.000000 5 C 4.496860 3.051057 2.571256 1.396767 0.000000 6 C 5.886937 4.438783 3.843204 2.427855 1.391796 7 C 6.695562 5.306408 4.362473 2.847139 2.436357 8 C 6.303466 5.057165 3.813519 2.442457 2.774764 9 C 5.021477 3.885208 2.513167 1.397905 2.383038 10 H 5.084971 4.195760 2.692055 2.148437 3.372240 11 H 7.162702 5.995881 4.655455 3.410767 3.854301 12 C 8.185282 6.773663 5.881196 4.365128 3.801023 13 C 8.807937 7.312292 6.602839 5.122264 4.421377 14 H 9.854894 8.358958 7.660626 6.168573 5.422148 15 H 8.836206 7.353530 6.579735 5.157732 4.680113 16 H 8.380365 6.856503 6.362092 4.945387 4.029003 17 C 9.177180 7.850069 6.757232 5.288043 5.018684 18 O 10.390233 9.041029 8.020179 6.532877 6.104836 19 H 11.011828 9.709731 8.595160 7.143899 6.853875 20 O 9.139204 7.911198 6.655949 5.290579 5.339696 21 H 8.428937 7.042206 6.262181 4.776378 4.006543 22 H 6.501020 5.048511 4.704439 3.398071 2.135205 23 H 4.132261 2.712297 2.808507 2.157989 1.083744 24 H 2.585506 2.148979 1.096382 2.122469 3.166187 25 H 2.817671 2.150967 1.096958 2.137950 3.360070 26 C 2.513855 1.532434 2.555309 3.277152 3.503730 27 H 3.485578 2.198095 2.830641 3.015041 2.966698 28 H 2.766016 2.170821 2.823889 3.689244 4.209193 29 H 2.747708 2.176479 3.503311 4.249597 4.270669 30 H 2.127537 1.096533 2.151688 2.794408 2.764240 31 H 1.092914 2.182906 3.473094 4.761691 5.129257 32 H 1.094564 2.178880 2.777509 4.269486 5.084257 33 H 1.093012 2.187337 2.752655 4.106454 4.732083 6 7 8 9 10 6 C 0.000000 7 C 1.397896 0.000000 8 C 2.389729 1.397726 0.000000 9 C 2.750572 2.422720 1.392206 0.000000 10 H 3.836521 3.395799 2.136744 1.086112 0.000000 11 H 3.375489 2.149631 1.079727 2.142490 2.445981 12 C 2.498907 1.520174 2.585996 3.850275 4.719779 13 C 3.140235 2.540829 3.601719 4.752301 5.629126 14 H 4.089340 3.485891 4.540901 5.763669 6.616421 15 H 3.578737 2.836113 3.549892 4.650806 5.403692 16 H 2.815312 2.736253 3.944725 4.876353 5.844474 17 C 3.846135 2.598719 3.043855 4.428481 5.051543 18 O 4.823390 3.752202 4.382030 5.758068 6.404676 19 H 5.633546 4.463232 4.865424 6.234765 6.753684 20 O 4.384816 3.010602 2.875275 4.185693 4.565040 21 H 2.661571 2.119317 3.315479 4.459451 5.384930 22 H 1.085948 2.154462 3.380904 3.836113 4.922090 23 H 2.133656 3.402330 3.857713 3.377504 4.285688 24 H 4.355435 4.779523 4.135514 2.845268 2.838534 25 H 4.514320 4.818494 4.043119 2.683087 2.504259 26 C 4.750846 5.641209 5.496148 4.451899 4.805573 27 H 4.033683 4.939051 4.961041 4.128784 4.656925 28 H 5.409828 6.105255 5.754319 4.634507 4.772248 29 H 5.488363 6.510094 6.491801 5.491188 5.879441 30 H 4.107308 5.166937 5.166811 4.167854 4.678654 31 H 6.510065 7.454047 7.196791 5.968676 6.113045 32 H 6.451928 7.109294 6.541254 5.189970 5.051132 33 H 6.081398 6.836161 6.403247 5.131418 5.145321 11 12 13 14 15 11 H 0.000000 12 C 2.818882 0.000000 13 C 3.840165 1.548727 0.000000 14 H 4.645625 2.191113 1.088727 0.000000 15 H 3.647580 2.183826 1.092522 1.774841 0.000000 16 H 4.431510 2.176067 1.089789 1.770235 1.762541 17 C 2.710061 1.522460 2.514677 2.725603 2.817136 18 O 4.062057 2.376278 2.941959 2.615454 3.421988 19 H 4.350581 3.212307 3.800997 3.456285 4.114513 20 O 2.149785 2.464830 3.474413 3.796887 3.478785 21 H 3.649187 1.096100 2.135588 2.459858 3.052803 22 H 4.284893 2.675986 3.034985 3.824646 3.706918 23 H 4.937288 4.632416 5.111229 6.062680 5.443721 24 H 4.885255 6.272045 7.191870 8.212500 7.242290 25 H 4.726344 6.320590 6.957541 8.034318 6.763976 26 C 6.423782 7.024920 7.245392 8.296368 7.155828 27 H 5.907034 6.229486 6.300799 7.337195 6.200974 28 H 6.569370 7.505247 7.696800 8.767719 7.461329 29 H 7.451603 7.838800 7.979340 8.996220 7.943591 30 H 6.179199 6.556211 7.123791 8.118628 7.323501 31 H 8.104859 8.906465 9.435276 10.465761 9.498887 32 H 7.302635 8.622161 9.215531 10.287624 9.121422 33 H 7.224715 8.314294 9.104079 10.125378 9.208285 16 17 18 19 20 16 H 0.000000 17 C 3.459040 0.000000 18 O 3.887599 1.363119 0.000000 19 H 4.799014 1.888829 0.975601 0.000000 20 O 4.417580 1.211810 2.241065 2.265646 0.000000 21 H 2.480911 2.071404 2.453350 3.358937 3.124293 22 H 2.449853 4.153042 4.874396 5.775100 4.925866 23 H 4.529418 5.946048 6.939757 7.739376 6.358511 24 H 7.030926 7.015226 8.262787 8.775669 6.828679 25 H 6.793396 7.077312 8.396200 8.907488 6.840012 26 C 6.685176 8.192404 9.366314 10.078579 8.322521 27 H 5.695534 7.459942 8.587090 9.334230 7.683773 28 H 7.225988 8.561131 9.793402 10.446312 8.567035 29 H 7.313793 9.084524 10.205278 10.959864 9.292106 30 H 6.588424 7.725083 8.823898 9.546185 7.921090 31 H 8.905355 9.993042 11.164820 11.835270 10.039556 32 H 8.854566 9.523408 10.793557 11.363161 9.372952 33 H 8.740151 9.222261 10.415457 10.997377 9.142063 21 22 23 24 25 21 H 0.000000 22 H 2.508665 0.000000 23 H 4.681504 2.427746 0.000000 24 H 6.563151 5.219053 3.406453 0.000000 25 H 6.852927 5.444348 3.712461 1.736130 0.000000 26 C 7.402700 5.261096 3.122406 3.470338 2.722067 27 H 6.636791 4.477447 2.655736 3.866571 3.052633 28 H 8.007132 6.032321 4.034551 3.726456 2.543848 29 H 8.134755 5.838575 3.659921 4.297912 3.738500 30 H 6.660200 4.539865 2.122548 2.556617 3.047537 31 H 9.092215 6.991713 4.565938 3.620634 3.808447 32 H 8.982257 7.164470 4.878936 2.886824 2.644995 33 H 8.478097 6.710083 4.420946 2.374463 3.204015 26 27 28 29 30 26 C 0.000000 27 H 1.091787 0.000000 28 H 1.094899 1.762608 0.000000 29 H 1.093067 1.767032 1.762805 0.000000 30 H 2.152779 2.538090 3.065483 2.490656 0.000000 31 H 2.749132 3.763601 3.094488 2.529689 2.478750 32 H 2.785998 3.798517 2.588863 3.121306 3.051857 33 H 3.477879 4.347658 3.782395 3.750987 2.476031 31 32 33 31 H 0.000000 32 H 1.764519 0.000000 33 H 1.765610 1.765908 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 5.385297 -0.484773 -0.528530 2 6 0 4.040267 0.193370 -0.236316 3 6 0 2.962985 -0.875375 -0.001410 4 6 0 1.506876 -0.452235 -0.042852 5 6 0 1.062160 0.751287 -0.594867 6 6 0 -0.293702 1.061814 -0.642901 7 6 0 -1.265371 0.188223 -0.146101 8 6 0 -0.827579 -1.027027 0.387887 9 6 0 0.530169 -1.331400 0.433858 10 1 0 0.835330 -2.284847 0.855111 11 1 0 -1.546852 -1.736626 0.768579 12 6 0 -2.719951 0.619928 -0.239682 13 6 0 -3.029384 1.805305 0.707782 14 1 0 -4.041357 2.176642 0.554991 15 1 0 -2.918728 1.497453 1.750176 16 1 0 -2.327487 2.618815 0.525623 17 6 0 -3.781011 -0.460517 -0.082602 18 8 0 -4.994179 -0.012334 -0.513240 19 1 0 -5.622494 -0.748243 -0.388918 20 8 0 -3.646005 -1.592755 0.327633 21 1 0 -2.881795 0.987580 -1.259521 22 1 0 -0.594129 2.003512 -1.092602 23 1 0 1.769826 1.456016 -1.015660 24 1 0 3.097411 -1.669425 -0.745363 25 1 0 3.160588 -1.361236 0.962025 26 6 0 4.183489 1.161256 0.943106 27 1 0 3.252812 1.682508 1.175775 28 1 0 4.490230 0.619979 1.844068 29 1 0 4.949157 1.914041 0.738504 30 1 0 3.773497 0.765533 -1.132892 31 1 0 6.165341 0.253233 -0.731851 32 1 0 5.713139 -1.084167 0.326640 33 1 0 5.321510 -1.149193 -1.394066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8192945 0.2257015 0.2109634 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 955.9375305870 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= 513 RedAO= T EigKep= 1.19D-06 NBF= 513 NBsUse= 511 1.00D-06 EigRej= 5.02D-07 NBFU= 511 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003589 -0.000342 0.000008 Ang= 0.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006238 0.000419 0.000193 Ang= -0.72 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) = -656.899910586 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060082 0.000298441 -0.000869651 2 6 -0.000278201 -0.001948312 -0.002081886 3 6 0.000820806 -0.000154830 -0.000513638 4 6 0.000960267 -0.000386440 0.002127101 5 6 0.000785283 -0.000447760 0.000294821 6 6 0.000684715 -0.000584650 -0.000748271 7 6 0.003053048 -0.001814345 -0.002575265 8 6 -0.001641715 0.002201165 -0.002408120 9 6 -0.001496656 0.001460269 0.000995106 10 1 -0.000465545 0.000157840 0.000084671 11 1 -0.000943448 -0.000348925 -0.000930938 12 6 -0.002320300 -0.002404500 0.003714815 13 6 0.002585024 0.002149285 -0.000779794 14 1 0.000061157 -0.000061043 0.000839198 15 1 -0.000173604 -0.000033791 0.000274079 16 1 0.000202794 -0.000359585 0.000002630 17 6 0.009935040 -0.002599081 -0.004510179 18 8 0.003024425 0.001276171 -0.001341798 19 1 -0.004733705 0.000731247 -0.002540307 20 8 -0.009376412 0.000795977 0.007473947 21 1 -0.000866529 0.000464160 0.000260198 22 1 0.000358878 0.000159701 0.000114215 23 1 0.000507192 0.001068142 0.000319821 24 1 -0.000573610 -0.000963059 0.000350745 25 1 -0.000204621 0.000306074 0.000616904 26 6 0.000173629 0.000831546 0.000507695 27 1 0.000226340 -0.000739529 0.000349381 28 1 0.000055225 -0.000107397 0.000048289 29 1 -0.000215780 -0.000045515 0.000449894 30 1 -0.000043003 0.000871798 0.000246209 31 1 -0.000055376 0.000215588 0.000101200 32 1 0.000089887 0.000005634 -0.000177064 33 1 -0.000075125 0.000005722 0.000305992 ------------------------------------------------------------------- Cartesian Forces: Max 0.009935040 RMS 0.002048890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011508947 RMS 0.001550270 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 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00243 0.00343 0.00370 0.01089 0.01167 Eigenvalues --- 0.01742 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01776 0.02945 0.03381 0.03545 Eigenvalues --- 0.03720 0.04578 0.04965 0.05022 0.05246 Eigenvalues --- 0.05349 0.05428 0.05436 0.05463 0.05530 Eigenvalues --- 0.05621 0.06168 0.10202 0.13583 0.15605 Eigenvalues --- 0.15862 0.15934 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16024 0.16063 0.16563 0.16611 0.17112 Eigenvalues --- 0.18389 0.20352 0.22004 0.22681 0.23101 Eigenvalues --- 0.23931 0.24243 0.24931 0.26446 0.27709 Eigenvalues --- 0.28240 0.28467 0.28509 0.28520 0.28581 Eigenvalues --- 0.30428 0.32427 0.33504 0.34728 0.34792 Eigenvalues --- 0.34798 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34828 0.34908 0.35174 0.37319 Eigenvalues --- 0.38454 0.38992 0.40791 0.41755 0.41809 Eigenvalues --- 0.42418 0.44493 0.76076 RFO step: Lambda=-5.00359791D-03 EMin= 1.88804192D-03 Quartic linear search produced a step of -0.00014. Iteration 1 RMS(Cart)= 0.15040137 RMS(Int)= 0.00718566 Iteration 2 RMS(Cart)= 0.01710284 RMS(Int)= 0.00063908 Iteration 3 RMS(Cart)= 0.00018842 RMS(Int)= 0.00063328 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00063328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89959 0.00046 0.00000 0.00145 0.00145 2.90104 R2 2.06531 0.00001 0.00000 0.00004 0.00004 2.06535 R3 2.06843 0.00014 0.00000 0.00049 0.00049 2.06891 R4 2.06549 -0.00006 0.00000 -0.00057 -0.00057 2.06492 R5 2.90178 0.00064 0.00000 0.01117 0.01117 2.91295 R6 2.89588 -0.00006 0.00000 0.00530 0.00530 2.90118 R7 2.07215 -0.00045 0.00000 -0.00237 -0.00237 2.06978 R8 2.86655 0.00069 0.00000 0.01735 0.01735 2.88389 R9 2.07186 0.00043 0.00000 0.00142 0.00142 2.07329 R10 2.07295 -0.00011 0.00000 -0.00057 -0.00057 2.07238 R11 2.63951 -0.00193 0.00000 -0.00478 -0.00479 2.63472 R12 2.64166 -0.00191 0.00000 -0.00801 -0.00804 2.63362 R13 2.63011 -0.00177 0.00000 -0.00514 -0.00513 2.62499 R14 2.04798 -0.00079 0.00000 -0.00792 -0.00792 2.04006 R15 2.64164 -0.00123 0.00000 0.00082 0.00085 2.64249 R16 2.05214 -0.00026 0.00000 -0.00275 -0.00275 2.04940 R17 2.64132 -0.00028 0.00000 0.00244 0.00245 2.64377 R18 2.87271 0.00333 0.00000 0.04381 0.04381 2.91652 R19 2.63089 -0.00139 0.00000 -0.00259 -0.00260 2.62828 R20 2.04039 -0.00128 0.00000 -0.00796 -0.00796 2.03243 R21 2.05246 -0.00040 0.00000 -0.00173 -0.00173 2.05072 R22 2.92667 0.00013 0.00000 0.00418 0.00418 2.93085 R23 2.87703 -0.00144 0.00000 0.00319 0.00319 2.88022 R24 2.07133 0.00011 0.00000 0.00146 0.00146 2.07278 R25 2.05740 0.00084 0.00000 0.00399 0.00399 2.06139 R26 2.06457 -0.00017 0.00000 -0.00078 -0.00078 2.06379 R27 2.05940 -0.00021 0.00000 -0.00426 -0.00426 2.05514 R28 2.57592 -0.00409 0.00000 0.00759 0.00758 2.58351 R29 2.28999 -0.01151 0.00000 -0.02326 -0.02326 2.26673 R30 1.84362 -0.00537 0.00000 -0.01178 -0.01178 1.83184 R31 2.06318 0.00008 0.00000 -0.00515 -0.00515 2.05803 R32 2.06906 -0.00007 0.00000 -0.00042 -0.00042 2.06864 R33 2.06560 0.00000 0.00000 0.00029 0.00029 2.06589 A1 1.94189 -0.00022 0.00000 -0.00265 -0.00266 1.93923 A2 1.93455 0.00031 0.00000 0.00297 0.00297 1.93752 A3 1.94799 -0.00042 0.00000 -0.00721 -0.00721 1.94077 A4 1.87691 -0.00003 0.00000 0.00115 0.00115 1.87806 A5 1.88054 0.00029 0.00000 0.00334 0.00332 1.88386 A6 1.87894 0.00009 0.00000 0.00286 0.00287 1.88181 A7 1.91400 0.00121 0.00000 0.01520 0.01517 1.92917 A8 1.92174 0.00094 0.00000 -0.00025 -0.00016 1.92159 A9 1.86310 -0.00019 0.00000 0.01349 0.01347 1.87657 A10 1.96863 -0.00205 0.00000 -0.01325 -0.01331 1.95532 A11 1.89396 0.00036 0.00000 -0.00287 -0.00316 1.89081 A12 1.89913 -0.00019 0.00000 -0.01111 -0.01119 1.88794 A13 2.06589 -0.00080 0.00000 0.01684 0.01678 2.08267 A14 1.89047 0.00020 0.00000 0.00642 0.00636 1.89683 A15 1.89257 0.00026 0.00000 -0.01922 -0.01916 1.87341 A16 1.87673 0.00059 0.00000 -0.00327 -0.00342 1.87331 A17 1.89701 -0.00049 0.00000 -0.01771 -0.01768 1.87934 A18 1.82667 0.00039 0.00000 0.01816 0.01821 1.84488 A19 2.16130 -0.00048 0.00000 0.01578 0.01556 2.17686 A20 2.07823 0.00071 0.00000 -0.00500 -0.00523 2.07300 A21 2.04229 -0.00020 0.00000 -0.00877 -0.00906 2.03323 A22 2.11303 0.00009 0.00000 0.00221 0.00215 2.11518 A23 2.10117 -0.00005 0.00000 0.00247 0.00240 2.10357 A24 2.06876 -0.00004 0.00000 -0.00426 -0.00433 2.06443 A25 2.12404 0.00085 0.00000 0.01258 0.01262 2.13666 A26 2.06835 -0.00011 0.00000 -0.00619 -0.00622 2.06213 A27 2.09070 -0.00074 0.00000 -0.00640 -0.00641 2.08429 A28 2.05037 -0.00127 0.00000 -0.01938 -0.01953 2.03084 A29 2.05528 -0.00473 0.00000 -0.03995 -0.04014 2.01514 A30 2.17746 0.00601 0.00000 0.05974 0.05949 2.23695 A31 2.10385 0.00024 0.00000 0.00731 0.00729 2.11114 A32 2.09145 0.00034 0.00000 0.00537 0.00537 2.09682 A33 2.08788 -0.00058 0.00000 -0.01268 -0.01269 2.07520 A34 2.13252 0.00031 0.00000 0.00674 0.00670 2.13921 A35 2.08065 -0.00034 0.00000 -0.00499 -0.00498 2.07567 A36 2.07002 0.00003 0.00000 -0.00175 -0.00173 2.06828 A37 1.95075 -0.00075 0.00000 -0.01387 -0.01334 1.93741 A38 2.04764 0.00426 0.00000 0.04857 0.04729 2.09494 A39 1.86901 -0.00083 0.00000 0.00291 0.00246 1.87147 A40 1.91857 -0.00395 0.00000 -0.06826 -0.06772 1.85085 A41 1.85769 0.00143 0.00000 0.03373 0.03381 1.89150 A42 1.80403 -0.00014 0.00000 0.00203 0.00212 1.80616 A43 1.94004 -0.00009 0.00000 -0.00225 -0.00225 1.93779 A44 1.92601 0.00047 0.00000 0.00400 0.00399 1.93001 A45 1.91815 -0.00051 0.00000 -0.00018 -0.00019 1.91796 A46 1.90091 -0.00018 0.00000 -0.00325 -0.00325 1.89766 A47 1.89716 0.00019 0.00000 -0.00084 -0.00084 1.89631 A48 1.88031 0.00012 0.00000 0.00259 0.00258 1.88289 A49 1.93301 -0.00447 0.00000 -0.03134 -0.03509 1.89791 A50 2.23999 0.00495 0.00000 0.04299 0.03901 2.27900 A51 2.10983 -0.00042 0.00000 -0.00758 -0.01119 2.09863 A52 1.85971 -0.00129 0.00000 0.00847 0.00847 1.86817 A53 1.96697 -0.00132 0.00000 -0.01072 -0.01073 1.95624 A54 1.92544 0.00014 0.00000 0.00207 0.00206 1.92750 A55 1.93519 0.00038 0.00000 0.00311 0.00309 1.93828 A56 1.87494 0.00052 0.00000 0.00189 0.00188 1.87682 A57 1.88410 0.00024 0.00000 -0.00237 -0.00238 1.88172 A58 1.87365 0.00012 0.00000 0.00671 0.00669 1.88034 D1 3.10969 0.00072 0.00000 0.01327 0.01332 3.12301 D2 -0.99748 -0.00040 0.00000 0.00681 0.00683 -0.99064 D3 1.06123 -0.00023 0.00000 0.00118 0.00113 1.06236 D4 -1.08585 0.00074 0.00000 0.01494 0.01498 -1.07087 D5 1.09017 -0.00038 0.00000 0.00849 0.00850 1.09867 D6 -3.13432 -0.00021 0.00000 0.00285 0.00280 -3.13151 D7 1.00840 0.00079 0.00000 0.01576 0.01580 1.02419 D8 -3.09877 -0.00033 0.00000 0.00931 0.00931 -3.08946 D9 -1.04007 -0.00016 0.00000 0.00367 0.00362 -1.03645 D10 -2.87645 -0.00087 0.00000 -0.09842 -0.09847 -2.97492 D11 -0.73607 -0.00050 0.00000 -0.08493 -0.08489 -0.82096 D12 1.23685 0.00019 0.00000 -0.07014 -0.07017 1.16668 D13 1.25815 -0.00154 0.00000 -0.09997 -0.09997 1.15818 D14 -2.88466 -0.00116 0.00000 -0.08648 -0.08639 -2.97105 D15 -0.91174 -0.00047 0.00000 -0.07169 -0.07167 -0.98341 D16 -0.84739 -0.00024 0.00000 -0.07555 -0.07562 -0.92301 D17 1.29299 0.00014 0.00000 -0.06207 -0.06204 1.23095 D18 -3.01728 0.00083 0.00000 -0.04728 -0.04731 -3.06459 D19 3.12268 -0.00021 0.00000 0.00667 0.00666 3.12934 D20 -1.06489 -0.00034 0.00000 0.00333 0.00332 -1.06157 D21 1.00842 0.00014 0.00000 0.01497 0.01497 1.02339 D22 -1.01623 0.00060 0.00000 0.01678 0.01675 -0.99948 D23 1.07938 0.00047 0.00000 0.01345 0.01341 1.09280 D24 -3.13049 0.00095 0.00000 0.02508 0.02506 -3.10543 D25 1.08635 -0.00040 0.00000 -0.00300 -0.00296 1.08339 D26 -3.10122 -0.00053 0.00000 -0.00633 -0.00630 -3.10752 D27 -1.02791 -0.00005 0.00000 0.00531 0.00535 -1.02256 D28 0.28552 0.00034 0.00000 0.01525 0.01517 0.30069 D29 -2.91385 0.00085 0.00000 0.05757 0.05765 -2.85620 D30 -1.86175 0.00016 0.00000 -0.00289 -0.00297 -1.86472 D31 1.22207 0.00066 0.00000 0.03942 0.03951 1.26157 D32 2.45322 -0.00036 0.00000 -0.01377 -0.01386 2.43935 D33 -0.74616 0.00015 0.00000 0.02855 0.02862 -0.71754 D34 3.10329 0.00011 0.00000 0.01517 0.01525 3.11855 D35 -0.01533 -0.00027 0.00000 -0.00659 -0.00640 -0.02173 D36 0.01839 -0.00041 0.00000 -0.02644 -0.02645 -0.00806 D37 -3.10024 -0.00079 0.00000 -0.04820 -0.04810 3.13484 D38 -3.10556 0.00003 0.00000 -0.00685 -0.00663 -3.11220 D39 0.03609 -0.00006 0.00000 -0.01272 -0.01238 0.02371 D40 -0.01784 0.00049 0.00000 0.03341 0.03319 0.01535 D41 3.12381 0.00040 0.00000 0.02753 0.02744 -3.13193 D42 -0.00176 0.00001 0.00000 0.00109 0.00135 -0.00041 D43 -3.12828 -0.00015 0.00000 0.00169 0.00209 -3.12620 D44 3.11728 0.00038 0.00000 0.02254 0.02262 3.13990 D45 -0.00924 0.00023 0.00000 0.02314 0.02335 0.01411 D46 -0.01584 0.00035 0.00000 0.01828 0.01797 0.00212 D47 3.13777 -0.00043 0.00000 -0.01733 -0.01613 3.12164 D48 3.11048 0.00051 0.00000 0.01768 0.01723 3.12771 D49 -0.01908 -0.00027 0.00000 -0.01793 -0.01687 -0.03595 D50 0.01640 -0.00027 0.00000 -0.01154 -0.01147 0.00493 D51 -3.12551 -0.00030 0.00000 -0.01829 -0.01841 3.13926 D52 -3.13815 0.00048 0.00000 0.02601 0.02683 -3.11131 D53 0.00313 0.00046 0.00000 0.01927 0.01989 0.02302 D54 -1.20395 -0.00180 0.00001 -0.21231 -0.21238 -1.41633 D55 2.84050 0.00075 0.00001 -0.14424 -0.14361 2.69689 D56 0.82415 -0.00098 0.00001 -0.17744 -0.17745 0.64670 D57 1.95063 -0.00258 0.00001 -0.25010 -0.25052 1.70011 D58 -0.28811 -0.00003 0.00001 -0.18203 -0.18175 -0.46986 D59 -2.30446 -0.00175 0.00001 -0.21523 -0.21559 -2.52005 D60 0.00043 -0.00016 0.00000 -0.01482 -0.01464 -0.01421 D61 -3.14122 -0.00006 0.00000 -0.00898 -0.00892 3.13305 D62 -3.14085 -0.00013 0.00000 -0.00809 -0.00778 3.13456 D63 0.00069 -0.00004 0.00000 -0.00225 -0.00206 -0.00137 D64 3.03356 -0.00082 0.00000 0.01194 0.01141 3.04496 D65 -1.13867 -0.00078 0.00000 0.00903 0.00850 -1.13017 D66 0.93256 -0.00066 0.00000 0.01457 0.01404 0.94660 D67 -0.94399 0.00098 0.00000 0.00767 0.00843 -0.93556 D68 1.16697 0.00101 0.00000 0.00476 0.00552 1.17249 D69 -3.04499 0.00113 0.00000 0.01030 0.01106 -3.03393 D70 0.99859 -0.00027 0.00000 -0.00425 -0.00448 0.99411 D71 3.10955 -0.00024 0.00000 -0.00715 -0.00739 3.10216 D72 -1.10241 -0.00012 0.00000 -0.00162 -0.00185 -1.10426 D73 -2.87648 -0.00132 -0.00001 -0.04077 -0.04181 -2.91830 D74 0.23603 0.00053 0.00001 0.12265 0.12273 0.35877 D75 1.15268 -0.00024 -0.00001 0.00160 0.00156 1.15424 D76 -2.01799 0.00162 0.00001 0.16501 0.16611 -1.85189 D77 -0.82472 -0.00016 -0.00001 -0.00960 -0.01022 -0.83495 D78 2.28779 0.00169 0.00001 0.15381 0.15432 2.44212 D79 3.13812 0.00104 0.00001 0.09260 0.09022 -3.05485 D80 0.02310 -0.00077 -0.00001 -0.05776 -0.05538 -0.03228 Item Value Threshold Converged? Maximum Force 0.011509 0.000450 NO RMS Force 0.001550 0.000300 NO Maximum Displacement 0.660104 0.001800 NO RMS Displacement 0.160426 0.001200 NO Predicted change in Energy=-3.557503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005395 -0.185589 -0.081902 2 6 0 -0.130405 0.070800 1.425596 3 6 0 1.252040 0.036265 2.106605 4 6 0 1.335172 0.047731 3.630387 5 6 0 0.276034 -0.252791 4.485837 6 6 0 0.441061 -0.245909 5.865066 7 6 0 1.663354 0.058296 6.472374 8 6 0 2.725164 0.361852 5.613493 9 6 0 2.551756 0.361448 4.233517 10 1 0 3.400476 0.610636 3.604843 11 1 0 3.692025 0.606939 6.015790 12 6 0 1.658816 0.045174 8.015670 13 6 0 1.090673 1.372859 8.581247 14 1 0 0.996245 1.327142 9.667029 15 1 0 1.741099 2.210605 8.320802 16 1 0 0.109290 1.566862 8.154655 17 6 0 2.950544 -0.219807 8.780036 18 8 0 2.643866 -0.462819 10.089976 19 1 0 3.483347 -0.548745 10.567011 20 8 0 4.095288 -0.119129 8.436190 21 1 0 1.001912 -0.774441 8.331632 22 1 0 -0.412216 -0.501384 6.483758 23 1 0 -0.697023 -0.498897 4.088315 24 1 0 1.794237 -0.850891 1.756346 25 1 0 1.820744 0.897410 1.735573 26 6 0 -0.860365 1.398872 1.671219 27 1 0 -0.985365 1.607147 2.732846 28 1 0 -0.297359 2.230692 1.235999 29 1 0 -1.852700 1.392292 1.212572 30 1 0 -0.740743 -0.736844 1.843735 31 1 0 -0.971775 -0.181784 -0.571428 32 1 0 0.617280 0.587422 -0.558016 33 1 0 0.476009 -1.152174 -0.277484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535163 0.000000 3 C 2.528419 1.541466 0.000000 4 C 3.950168 2.647555 1.526091 0.000000 5 C 4.576243 3.104026 2.587835 1.394232 0.000000 6 C 5.963210 4.487290 3.855301 2.424758 1.389084 7 C 6.765120 5.356090 4.385158 2.860893 2.442901 8 C 6.335168 5.077151 3.817639 2.442020 2.765436 9 C 5.040441 3.893954 2.513715 1.393650 2.370626 10 H 5.074706 4.184216 2.681492 2.140793 3.359136 11 H 7.169462 5.997357 4.643374 3.399649 3.840428 12 C 8.267873 6.828693 5.923057 4.397211 3.802709 13 C 8.868863 7.374939 6.613132 5.130961 4.480933 14 H 9.915230 8.412428 7.674100 6.180033 5.464397 15 H 8.908414 7.458227 6.601755 5.181003 4.787660 16 H 8.421564 6.897528 6.342517 4.927428 4.098679 17 C 9.338576 7.979002 6.890948 5.403692 5.059074 18 O 10.512159 9.113331 8.119143 6.610570 6.087456 19 H 11.208362 9.849289 8.769233 7.286096 6.881506 20 O 9.449314 8.187856 6.940595 5.544531 5.496349 21 H 8.492781 7.049106 6.282577 4.784217 3.948310 22 H 6.586502 5.098217 4.713628 3.390667 2.127716 23 H 4.240549 2.781309 2.830622 2.153675 1.079552 24 H 2.649857 2.159434 1.097135 2.128448 3.180061 25 H 2.787758 2.141577 1.096658 2.132616 3.357535 26 C 2.516642 1.535236 2.551179 3.237948 3.455643 27 H 3.481136 2.190941 2.804608 2.936367 2.850172 28 H 2.768923 2.174616 2.823845 3.628163 4.130123 29 H 2.760052 2.181290 3.503929 4.220925 4.236989 30 H 2.137447 1.095281 2.153597 2.849053 2.872080 31 H 1.092937 2.181698 3.487801 4.798951 5.209414 32 H 1.094822 2.181891 2.794082 4.283614 5.124730 33 H 1.092711 2.182633 2.774616 4.177247 4.851609 6 7 8 9 10 6 C 0.000000 7 C 1.398344 0.000000 8 C 2.376929 1.399023 0.000000 9 C 2.736032 2.427682 1.390828 0.000000 10 H 3.821049 3.397853 2.133685 1.085196 0.000000 11 H 3.364347 2.150577 1.075513 2.130018 2.428513 12 C 2.488525 1.543359 2.647233 3.898982 4.775827 13 C 3.228009 2.550173 3.535712 4.696858 5.539022 14 H 4.151823 3.501546 4.511330 5.733692 6.560777 15 H 3.708800 2.838161 3.422834 4.558776 5.249161 16 H 2.939120 2.742436 3.840879 4.774305 5.696232 17 C 3.846457 2.656972 3.227401 4.600839 5.260674 18 O 4.769619 3.784179 4.552538 5.914898 6.616775 19 H 5.608520 4.521827 5.093267 6.466024 7.058527 20 O 4.469914 3.130871 3.174304 4.502878 4.935305 21 H 2.584153 2.141914 3.413069 4.526235 5.478510 22 H 1.084494 2.149736 3.368337 3.820104 4.905238 23 H 2.125108 3.400821 3.844272 3.363903 4.272506 24 H 4.367913 4.804651 4.149090 2.860066 2.851843 25 H 4.501490 4.813124 4.017842 2.657321 2.464135 26 C 4.689069 5.587253 5.428900 4.391377 4.744996 27 H 3.908876 4.837223 4.859724 4.039184 4.581377 28 H 5.301611 5.998610 5.638320 4.538352 4.680811 29 H 5.439738 6.465888 6.433254 5.439484 5.824930 30 H 4.220045 5.276005 5.237434 4.214006 4.697542 31 H 6.590043 7.524406 7.226074 5.983132 6.098012 32 H 6.479312 7.127456 6.525456 5.172238 5.007606 33 H 6.209144 6.959570 6.484951 5.191234 5.170346 11 12 13 14 15 11 H 0.000000 12 C 2.906723 0.000000 13 C 3.732992 1.550938 0.000000 14 H 4.595374 2.193040 1.090839 0.000000 15 H 3.419201 2.188370 1.092110 1.774160 0.000000 16 H 4.281610 2.176208 1.087534 1.769584 1.762047 17 C 2.978986 1.524149 2.456668 2.645580 2.753280 18 O 4.340739 2.351835 2.838729 2.469312 3.330490 19 H 4.700294 3.192333 3.655230 3.242622 3.961679 20 O 2.558932 2.477948 3.357793 3.634656 3.314088 21 H 3.808942 1.096870 2.163581 2.489973 3.075226 22 H 4.276934 2.633373 3.189188 3.931982 3.919997 23 H 4.919530 4.611953 5.185149 6.109306 5.585677 24 H 4.885665 6.324588 7.212443 8.243756 7.243456 25 H 4.680418 6.339727 6.900891 7.985765 6.715359 26 C 6.342453 6.959227 7.180231 8.208844 7.186339 27 H 5.801389 6.110621 6.210364 7.217207 6.246841 28 H 6.434140 7.386951 7.524305 8.577416 7.372254 29 H 7.377781 7.773521 7.934810 8.921804 8.006994 30 H 6.233877 6.668000 7.293764 8.275330 7.536536 31 H 8.109534 8.983862 9.510103 10.534512 9.599737 32 H 7.257366 8.653723 9.185159 10.258769 9.095663 33 H 7.283031 8.462216 9.232049 10.262115 9.318758 16 17 18 19 20 16 H 0.000000 17 C 3.414090 0.000000 18 O 3.780099 1.367132 0.000000 19 H 4.656127 1.893505 0.969367 0.000000 20 O 4.337050 1.199501 2.227050 2.258194 0.000000 21 H 2.511930 2.075055 2.425881 3.347444 3.163754 22 H 2.709522 4.081707 4.727149 5.643634 4.927038 23 H 4.631698 5.949360 6.868973 7.710479 6.481858 24 H 7.044355 7.146154 8.385813 8.976202 7.102860 25 H 6.676964 7.221431 8.504340 9.102192 7.148788 26 C 6.557698 8.226690 9.307041 10.089409 8.522187 27 H 5.531357 7.442960 8.460700 9.273155 7.830786 28 H 6.962315 8.571248 9.710752 10.444462 8.755556 29 H 7.216121 9.106950 10.122690 10.942877 9.478588 30 H 6.771804 7.874337 8.918025 9.694011 8.199343 31 H 8.964987 10.140804 11.261322 12.001983 10.335194 32 H 8.782254 9.658931 10.889894 11.544325 9.669100 33 H 8.867278 9.435640 10.614097 11.269928 9.491812 21 22 23 24 25 21 H 0.000000 22 H 2.342852 0.000000 23 H 4.579088 2.412316 0.000000 24 H 6.623292 5.228672 3.430503 0.000000 25 H 6.853726 5.430285 3.718093 1.748626 0.000000 26 C 7.249308 5.193491 3.077428 3.480747 2.728361 27 H 6.400597 4.340939 2.521083 3.836886 3.061458 28 H 7.814533 5.917466 3.968134 3.760544 2.552171 29 H 7.970229 5.783287 3.630714 4.315984 3.743345 30 H 6.717965 4.657594 2.257580 2.539049 3.040345 31 H 9.138443 7.084553 4.678595 3.676556 3.779561 32 H 9.001580 7.199440 4.949330 2.968206 2.608634 33 H 8.633431 6.850319 4.567601 2.442328 3.171988 26 27 28 29 30 26 C 0.000000 27 H 1.089061 0.000000 28 H 1.094676 1.761451 0.000000 29 H 1.093220 1.763424 1.767074 0.000000 30 H 2.146009 2.518859 3.061405 2.483553 0.000000 31 H 2.745970 3.757483 3.088959 2.537006 2.488871 32 H 2.794884 3.799747 2.599113 3.143819 3.060444 33 H 3.477237 4.337229 3.785831 3.757322 2.480435 31 32 33 31 H 0.000000 32 H 1.765490 0.000000 33 H 1.767524 1.767725 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 5.482803 -0.459402 -0.418461 2 6 0 4.101170 0.195586 -0.281332 3 6 0 3.021258 -0.871237 -0.013382 4 6 0 1.548866 -0.472803 -0.060987 5 6 0 1.059579 0.690143 -0.654315 6 6 0 -0.301313 0.967490 -0.678924 7 6 0 -1.251727 0.108686 -0.118088 8 6 0 -0.759933 -1.057025 0.479007 9 6 0 0.604470 -1.325304 0.507887 10 1 0 0.942833 -2.237539 0.988501 11 1 0 -1.437459 -1.759441 0.931000 12 6 0 -2.715910 0.587569 -0.211869 13 6 0 -3.038200 1.612836 0.906328 14 1 0 -4.040802 2.024486 0.782793 15 1 0 -2.971025 1.142320 1.889591 16 1 0 -2.320834 2.429706 0.877318 17 6 0 -3.853008 -0.427174 -0.193520 18 8 0 -5.007542 0.199943 -0.571443 19 1 0 -5.725406 -0.444285 -0.474932 20 8 0 -3.881790 -1.559713 0.200597 21 1 0 -2.833261 1.085713 -1.182026 22 1 0 -0.628950 1.879260 -1.166220 23 1 0 1.734482 1.399475 -1.109052 24 1 0 3.159506 -1.697001 -0.722401 25 1 0 3.219637 -1.295187 0.978370 26 6 0 4.133273 1.270420 0.814410 27 1 0 3.170240 1.765501 0.930674 28 1 0 4.393559 0.824567 1.779699 29 1 0 4.878911 2.037786 0.590127 30 1 0 3.872578 0.685586 -1.233848 31 1 0 6.253304 0.287048 -0.627393 32 1 0 5.764989 -0.977347 0.503895 33 1 0 5.494376 -1.191197 -1.229855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8736426 0.2193814 0.2068548 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 951.7501796067 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= 513 RedAO= T EigKep= 1.09D-06 NBF= 513 NBsUse= 511 1.00D-06 EigRej= 7.10D-07 NBFU= 511 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004586 0.000924 -0.000116 Ang= -0.54 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.898349275 A.U. after 14 cycles NFock= 14 Conv=0.16D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001196754 -0.000832822 0.001635986 2 6 -0.000655599 0.001428318 0.002675474 3 6 -0.000221134 0.000590434 0.000654348 4 6 -0.002301957 0.002412602 -0.002261044 5 6 0.000569927 -0.000271276 -0.001355625 6 6 0.000166727 -0.001696704 0.001098885 7 6 -0.002406676 -0.005466657 0.004134732 8 6 -0.002078488 0.001280921 0.006183643 9 6 0.002536044 0.000324011 0.000409121 10 1 0.000473640 -0.000001006 0.000249530 11 1 0.004187645 0.000308651 0.002985130 12 6 0.004093472 -0.001221761 -0.006091024 13 6 -0.001073308 0.000677854 0.000459387 14 1 -0.000140554 0.000006265 -0.001189665 15 1 0.000248794 -0.000486323 -0.000394625 16 1 -0.001505232 0.000251332 -0.001174943 17 6 -0.002387906 0.010055189 0.007248701 18 8 -0.001932323 -0.005756794 -0.001166081 19 1 0.000600417 -0.000036811 -0.001239044 20 8 0.003969446 -0.002428247 -0.010856310 21 1 -0.001815955 0.003764349 -0.001517589 22 1 -0.000535832 0.000115398 0.000848385 23 1 -0.002107598 -0.000963934 -0.001419211 24 1 -0.000653027 0.000193931 -0.000501303 25 1 0.001388019 -0.000934490 0.000041149 26 6 0.000604498 -0.000561404 -0.000464808 27 1 -0.000056245 0.000403616 0.001440735 28 1 -0.000133510 0.000004154 -0.000164665 29 1 0.000248922 -0.000023626 -0.000143791 30 1 -0.000500132 -0.000790961 -0.000100990 31 1 0.000141185 -0.000033055 0.000300765 32 1 -0.000042260 -0.000162855 0.000231469 33 1 0.000122242 -0.000148299 -0.000556721 ------------------------------------------------------------------- Cartesian Forces: Max 0.010856310 RMS 0.002475120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016399776 RMS 0.003208374 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= 1.56D-03 DEPred=-3.56D-03 R=-4.39D-01 Trust test=-4.39D-01 RLast= 6.46D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 0 1 1 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64389. Iteration 1 RMS(Cart)= 0.10249975 RMS(Int)= 0.00290095 Iteration 2 RMS(Cart)= 0.00530119 RMS(Int)= 0.00014504 Iteration 3 RMS(Cart)= 0.00001391 RMS(Int)= 0.00014491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90104 -0.00126 -0.00093 0.00000 -0.00093 2.90010 R2 2.06535 -0.00026 -0.00003 0.00000 -0.00003 2.06532 R3 2.06891 -0.00024 -0.00031 0.00000 -0.00031 2.06860 R4 2.06492 0.00029 0.00037 0.00000 0.00037 2.06529 R5 2.91295 -0.00300 -0.00719 0.00000 -0.00719 2.90576 R6 2.90118 -0.00037 -0.00341 0.00000 -0.00341 2.89777 R7 2.06978 0.00082 0.00152 0.00000 0.00152 2.07130 R8 2.88389 -0.00511 -0.01117 0.00000 -0.01117 2.87272 R9 2.07329 -0.00032 -0.00092 0.00000 -0.00092 2.07237 R10 2.07238 -0.00003 0.00036 0.00000 0.00036 2.07275 R11 2.63472 0.00104 0.00308 0.00000 0.00309 2.63780 R12 2.63362 0.00280 0.00518 0.00000 0.00518 2.63880 R13 2.62499 0.00049 0.00330 0.00000 0.00330 2.62828 R14 2.04006 0.00264 0.00510 0.00000 0.00510 2.04516 R15 2.64249 -0.00095 -0.00054 0.00000 -0.00055 2.64194 R16 2.04940 0.00088 0.00177 0.00000 0.00177 2.05117 R17 2.64377 -0.00480 -0.00158 0.00000 -0.00158 2.64219 R18 2.91652 -0.01596 -0.02821 0.00000 -0.02821 2.88831 R19 2.62828 -0.00123 0.00168 0.00000 0.00168 2.62996 R20 2.03243 0.00495 0.00513 0.00000 0.00513 2.03755 R21 2.05072 0.00023 0.00111 0.00000 0.00111 2.05184 R22 2.93085 0.00046 -0.00269 0.00000 -0.00269 2.92816 R23 2.88022 -0.00313 -0.00206 0.00000 -0.00206 2.87817 R24 2.07278 -0.00216 -0.00094 0.00000 -0.00094 2.07185 R25 2.06139 -0.00117 -0.00257 0.00000 -0.00257 2.05882 R26 2.06379 -0.00013 0.00050 0.00000 0.00050 2.06429 R27 2.05514 0.00186 0.00274 0.00000 0.00274 2.05789 R28 2.58351 -0.00097 -0.00488 0.00000 -0.00488 2.57862 R29 2.26673 0.00669 0.01498 0.00000 0.01498 2.28171 R30 1.83184 -0.00009 0.00759 0.00000 0.00759 1.83942 R31 2.05803 0.00149 0.00332 0.00000 0.00332 2.06134 R32 2.06864 0.00000 0.00027 0.00000 0.00027 2.06891 R33 2.06589 -0.00017 -0.00019 0.00000 -0.00019 2.06570 A1 1.93923 -0.00038 0.00171 0.00000 0.00171 1.94094 A2 1.93752 -0.00027 -0.00191 0.00000 -0.00191 1.93561 A3 1.94077 0.00083 0.00464 0.00000 0.00465 1.94542 A4 1.87806 0.00024 -0.00074 0.00000 -0.00074 1.87732 A5 1.88386 -0.00018 -0.00214 0.00000 -0.00214 1.88173 A6 1.88181 -0.00025 -0.00185 0.00000 -0.00185 1.87996 A7 1.92917 -0.00156 -0.00977 0.00000 -0.00977 1.91941 A8 1.92159 0.00161 0.00010 0.00000 0.00008 1.92167 A9 1.87657 -0.00024 -0.00867 0.00000 -0.00867 1.86790 A10 1.95532 -0.00022 0.00857 0.00000 0.00858 1.96390 A11 1.89081 0.00067 0.00203 0.00000 0.00210 1.89290 A12 1.88794 -0.00025 0.00721 0.00000 0.00723 1.89516 A13 2.08267 -0.00593 -0.01081 0.00000 -0.01079 2.07188 A14 1.89683 0.00107 -0.00410 0.00000 -0.00408 1.89275 A15 1.87341 0.00255 0.01234 0.00000 0.01232 1.88573 A16 1.87331 0.00219 0.00220 0.00000 0.00224 1.87555 A17 1.87934 0.00162 0.01138 0.00000 0.01138 1.89071 A18 1.84488 -0.00111 -0.01173 0.00000 -0.01174 1.83314 A19 2.17686 -0.00435 -0.01002 0.00000 -0.00997 2.16689 A20 2.07300 0.00142 0.00337 0.00000 0.00342 2.07642 A21 2.03323 0.00292 0.00584 0.00000 0.00590 2.03913 A22 2.11518 -0.00167 -0.00138 0.00000 -0.00137 2.11381 A23 2.10357 0.00036 -0.00155 0.00000 -0.00153 2.10204 A24 2.06443 0.00131 0.00279 0.00000 0.00280 2.06723 A25 2.13666 -0.00386 -0.00813 0.00000 -0.00814 2.12853 A26 2.06213 0.00236 0.00400 0.00000 0.00401 2.06614 A27 2.08429 0.00151 0.00413 0.00000 0.00413 2.08842 A28 2.03084 0.00689 0.01258 0.00000 0.01261 2.04345 A29 2.01514 0.00951 0.02585 0.00000 0.02589 2.04104 A30 2.23695 -0.01640 -0.03831 0.00000 -0.03826 2.19869 A31 2.11114 -0.00205 -0.00470 0.00000 -0.00469 2.10645 A32 2.09682 -0.00024 -0.00346 0.00000 -0.00346 2.09337 A33 2.07520 0.00229 0.00817 0.00000 0.00817 2.08337 A34 2.13921 -0.00223 -0.00431 0.00000 -0.00430 2.13491 A35 2.07567 0.00160 0.00321 0.00000 0.00320 2.07888 A36 2.06828 0.00063 0.00112 0.00000 0.00111 2.06940 A37 1.93741 0.00202 0.00859 0.00000 0.00848 1.94588 A38 2.09494 -0.01392 -0.03045 0.00000 -0.03017 2.06477 A39 1.87147 0.00268 -0.00158 0.00000 -0.00148 1.86999 A40 1.85085 0.00965 0.04361 0.00000 0.04349 1.89434 A41 1.89150 -0.00357 -0.02177 0.00000 -0.02179 1.86971 A42 1.80616 0.00345 -0.00137 0.00000 -0.00139 1.80477 A43 1.93779 0.00040 0.00145 0.00000 0.00145 1.93924 A44 1.93001 -0.00093 -0.00257 0.00000 -0.00257 1.92743 A45 1.91796 -0.00038 0.00012 0.00000 0.00012 1.91808 A46 1.89766 0.00041 0.00209 0.00000 0.00209 1.89975 A47 1.89631 0.00016 0.00054 0.00000 0.00054 1.89686 A48 1.88289 0.00036 -0.00166 0.00000 -0.00166 1.88123 A49 1.89791 0.00601 0.02260 0.00000 0.02346 1.92137 A50 2.27900 -0.01184 -0.02512 0.00000 -0.02424 2.25476 A51 2.09863 0.00650 0.00721 0.00000 0.00806 2.10670 A52 1.86817 -0.00247 -0.00545 0.00000 -0.00545 1.86272 A53 1.95624 0.00015 0.00691 0.00000 0.00691 1.96315 A54 1.92750 0.00002 -0.00133 0.00000 -0.00132 1.92618 A55 1.93828 -0.00019 -0.00199 0.00000 -0.00198 1.93629 A56 1.87682 -0.00004 -0.00121 0.00000 -0.00121 1.87561 A57 1.88172 0.00013 0.00153 0.00000 0.00154 1.88325 A58 1.88034 -0.00008 -0.00431 0.00000 -0.00430 1.87604 D1 3.12301 0.00008 -0.00857 0.00000 -0.00858 3.11442 D2 -0.99064 -0.00016 -0.00440 0.00000 -0.00440 -0.99505 D3 1.06236 0.00028 -0.00073 0.00000 -0.00072 1.06164 D4 -1.07087 -0.00006 -0.00965 0.00000 -0.00966 -1.08053 D5 1.09867 -0.00030 -0.00547 0.00000 -0.00548 1.09319 D6 -3.13151 0.00015 -0.00180 0.00000 -0.00179 -3.13331 D7 1.02419 0.00000 -0.01017 0.00000 -0.01018 1.01401 D8 -3.08946 -0.00024 -0.00600 0.00000 -0.00600 -3.09545 D9 -1.03645 0.00021 -0.00233 0.00000 -0.00231 -1.03877 D10 -2.97492 0.00088 0.06341 0.00000 0.06342 -2.91150 D11 -0.82096 0.00028 0.05466 0.00000 0.05465 -0.76631 D12 1.16668 0.00080 0.04518 0.00000 0.04519 1.21187 D13 1.15818 0.00010 0.06437 0.00000 0.06437 1.22255 D14 -2.97105 -0.00051 0.05563 0.00000 0.05560 -2.91544 D15 -0.98341 0.00001 0.04615 0.00000 0.04614 -0.93727 D16 -0.92301 0.00010 0.04869 0.00000 0.04870 -0.87431 D17 1.23095 -0.00050 0.03994 0.00000 0.03994 1.27089 D18 -3.06459 0.00002 0.03046 0.00000 0.03047 -3.03412 D19 3.12934 0.00055 -0.00429 0.00000 -0.00429 3.12505 D20 -1.06157 0.00061 -0.00214 0.00000 -0.00214 -1.06370 D21 1.02339 0.00041 -0.00964 0.00000 -0.00964 1.01375 D22 -0.99948 -0.00045 -0.01079 0.00000 -0.01078 -1.01026 D23 1.09280 -0.00039 -0.00864 0.00000 -0.00863 1.08417 D24 -3.10543 -0.00059 -0.01613 0.00000 -0.01613 -3.12156 D25 1.08339 0.00008 0.00191 0.00000 0.00190 1.08529 D26 -3.10752 0.00015 0.00406 0.00000 0.00405 -3.10347 D27 -1.02256 -0.00006 -0.00344 0.00000 -0.00345 -1.02601 D28 0.30069 0.00025 -0.00977 0.00000 -0.00975 0.29094 D29 -2.85620 -0.00028 -0.03712 0.00000 -0.03714 -2.89334 D30 -1.86472 0.00132 0.00191 0.00000 0.00193 -1.86279 D31 1.26157 0.00078 -0.02544 0.00000 -0.02546 1.23611 D32 2.43935 0.00077 0.00893 0.00000 0.00895 2.44830 D33 -0.71754 0.00024 -0.01843 0.00000 -0.01844 -0.73598 D34 3.11855 -0.00038 -0.00982 0.00000 -0.00984 3.10871 D35 -0.02173 -0.00014 0.00412 0.00000 0.00408 -0.01766 D36 -0.00806 0.00016 0.01703 0.00000 0.01703 0.00897 D37 3.13484 0.00039 0.03097 0.00000 0.03095 -3.11739 D38 -3.11220 0.00020 0.00427 0.00000 0.00422 -3.10797 D39 0.02371 0.00022 0.00797 0.00000 0.00789 0.03160 D40 0.01535 -0.00036 -0.02137 0.00000 -0.02132 -0.00597 D41 -3.13193 -0.00033 -0.01767 0.00000 -0.01765 3.13360 D42 -0.00041 0.00013 -0.00087 0.00000 -0.00093 -0.00134 D43 -3.12620 -0.00020 -0.00134 0.00000 -0.00143 -3.12763 D44 3.13990 -0.00010 -0.01456 0.00000 -0.01458 3.12532 D45 0.01411 -0.00043 -0.01504 0.00000 -0.01508 -0.00097 D46 0.00212 -0.00022 -0.01157 0.00000 -0.01150 -0.00937 D47 3.12164 -0.00060 0.01039 0.00000 0.01011 3.13176 D48 3.12771 0.00012 -0.01109 0.00000 -0.01099 3.11672 D49 -0.03595 -0.00026 0.01086 0.00000 0.01062 -0.02533 D50 0.00493 0.00003 0.00738 0.00000 0.00737 0.01230 D51 3.13926 0.00047 0.01185 0.00000 0.01188 -3.13204 D52 -3.11131 0.00002 -0.01728 0.00000 -0.01747 -3.12878 D53 0.02302 0.00046 -0.01281 0.00000 -0.01295 0.01006 D54 -1.41633 0.00156 0.13675 0.00000 0.13676 -1.27957 D55 2.69689 -0.00231 0.09247 0.00000 0.09232 2.78921 D56 0.64670 -0.00001 0.11426 0.00000 0.11426 0.76096 D57 1.70011 0.00154 0.16131 0.00000 0.16141 1.86152 D58 -0.46986 -0.00233 0.11702 0.00000 0.11696 -0.35289 D59 -2.52005 -0.00003 0.13882 0.00000 0.13891 -2.38114 D60 -0.01421 0.00030 0.00942 0.00000 0.00938 -0.00483 D61 3.13305 0.00027 0.00574 0.00000 0.00572 3.13877 D62 3.13456 -0.00013 0.00501 0.00000 0.00494 3.13950 D63 -0.00137 -0.00016 0.00133 0.00000 0.00128 -0.00009 D64 3.04496 0.00370 -0.00734 0.00000 -0.00722 3.03774 D65 -1.13017 0.00386 -0.00547 0.00000 -0.00535 -1.13552 D66 0.94660 0.00349 -0.00904 0.00000 -0.00892 0.93768 D67 -0.93556 -0.00540 -0.00543 0.00000 -0.00561 -0.94117 D68 1.17249 -0.00524 -0.00356 0.00000 -0.00373 1.16876 D69 -3.03393 -0.00561 -0.00712 0.00000 -0.00730 -3.04122 D70 0.99411 0.00145 0.00288 0.00000 0.00294 0.99705 D71 3.10216 0.00161 0.00476 0.00000 0.00481 3.10697 D72 -1.10426 0.00124 0.00119 0.00000 0.00124 -1.10301 D73 -2.91830 0.00523 0.02692 0.00000 0.02719 -2.89111 D74 0.35877 -0.00147 -0.07903 0.00000 -0.07906 0.27970 D75 1.15424 0.00436 -0.00100 0.00000 -0.00098 1.15326 D76 -1.85189 -0.00233 -0.10695 0.00000 -0.10723 -1.95912 D77 -0.83495 0.00311 0.00658 0.00000 0.00675 -0.82820 D78 2.44212 -0.00358 -0.09937 0.00000 -0.09951 2.34261 D79 -3.05485 -0.00233 -0.05809 0.00000 -0.05756 -3.11241 D80 -0.03228 0.00187 0.03566 0.00000 0.03513 0.00284 Item Value Threshold Converged? Maximum Force 0.016400 0.000450 NO RMS Force 0.003208 0.000300 NO Maximum Displacement 0.426691 0.001800 NO RMS Displacement 0.103061 0.001200 NO Predicted change in Energy=-5.288518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002583 -0.249517 -0.027776 2 6 0 -0.124705 0.107419 1.459371 3 6 0 1.257074 0.056030 2.132013 4 6 0 1.331346 0.075168 3.650258 5 6 0 0.250770 -0.196162 4.491197 6 6 0 0.399263 -0.198783 5.874073 7 6 0 1.627594 0.066236 6.486869 8 6 0 2.715062 0.325489 5.647150 9 6 0 2.559331 0.330236 4.264182 10 1 0 3.426472 0.538317 3.644747 11 1 0 3.685970 0.526900 6.070640 12 6 0 1.657789 0.046440 8.014872 13 6 0 0.962762 1.295692 8.612620 14 1 0 0.894915 1.225448 9.697713 15 1 0 1.515304 2.201105 8.351455 16 1 0 -0.042852 1.390653 8.205664 17 6 0 3.001191 -0.138527 8.708251 18 8 0 2.811019 -0.447411 10.023704 19 1 0 3.694987 -0.527722 10.423233 20 8 0 4.115074 -0.020660 8.257418 21 1 0 1.082231 -0.828923 8.338149 22 1 0 -0.467578 -0.428452 6.485626 23 1 0 -0.722725 -0.423981 4.076862 24 1 0 1.776883 -0.846427 1.788486 25 1 0 1.853718 0.891966 1.746905 26 6 0 -0.804504 1.472819 1.617376 27 1 0 -0.929788 1.757885 2.662805 28 1 0 -0.208723 2.253308 1.133113 29 1 0 -1.791736 1.474390 1.148029 30 1 0 -0.763005 -0.655896 1.919078 31 1 0 -0.973130 -0.245871 -0.520167 32 1 0 0.638633 0.472527 -0.549660 33 1 0 0.442649 -1.240458 -0.164968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534669 0.000000 3 C 2.516306 1.537661 0.000000 4 C 3.924151 2.630800 1.520180 0.000000 5 C 4.526097 3.070035 2.577206 1.395866 0.000000 6 C 5.915382 4.456220 3.847568 2.426763 1.390828 7 C 6.721677 5.324282 4.370601 2.852053 2.438689 8 C 6.316087 5.064516 3.815039 2.442317 2.771476 9 C 5.029312 3.888530 2.513405 1.396392 2.378673 10 H 5.082433 4.191945 2.688355 2.145715 3.367643 11 H 7.166647 5.996750 4.651240 3.406841 3.849423 12 C 8.216537 6.793792 5.896498 4.376900 3.801953 13 C 8.829839 7.332363 6.604668 5.123531 4.440573 14 H 9.877090 8.376150 7.664105 6.171331 5.435412 15 H 8.860326 7.387420 6.584032 5.162820 4.716729 16 H 8.395341 6.867741 6.352972 4.936663 4.049872 17 C 9.236998 7.897973 6.806372 5.330793 5.035046 18 O 10.438330 9.070508 8.058969 6.563790 6.101364 19 H 11.087597 9.764439 8.661899 7.198852 6.867431 20 O 9.252534 8.012838 6.759780 5.383703 5.398895 21 H 8.455179 7.046348 6.271350 4.780770 3.986321 22 H 6.532800 5.066356 4.707769 3.395449 2.132541 23 H 4.171877 2.737019 2.816460 2.156466 1.082251 24 H 2.608304 2.152713 1.096650 2.124625 3.171199 25 H 2.806987 2.147637 1.096851 2.136068 3.359256 26 C 2.514828 1.533432 2.553869 3.263111 3.486825 27 H 3.483993 2.195554 2.821421 2.986524 2.924900 28 H 2.767028 2.172175 2.823897 3.667714 4.181838 29 H 2.752082 2.178196 3.503599 4.239411 4.259031 30 H 2.131081 1.096087 2.152417 2.813848 2.802658 31 H 1.092922 2.182477 3.478364 4.775575 5.158892 32 H 1.094656 2.179952 2.783399 4.275167 5.099786 33 H 1.092905 2.185666 2.760488 4.132384 4.775692 6 7 8 9 10 6 C 0.000000 7 C 1.398052 0.000000 8 C 2.385221 1.398186 0.000000 9 C 2.745451 2.424493 1.391717 0.000000 10 H 3.831084 3.396539 2.135654 1.085786 0.000000 11 H 3.371602 2.149970 1.078227 2.138055 2.439759 12 C 2.495405 1.528430 2.608026 3.867945 4.740061 13 C 3.170272 2.544088 3.578527 4.731812 5.596717 14 H 4.110271 3.491434 4.530995 5.752820 6.596918 15 H 3.625249 2.836716 3.502944 4.614753 5.345140 16 H 2.856237 2.738380 3.909815 4.840570 5.793500 17 C 3.847886 2.619778 3.109264 4.490515 5.126213 18 O 4.806020 3.764776 4.445313 5.817231 6.483945 19 H 5.627153 4.485740 4.949665 6.321369 6.867052 20 O 4.418067 3.054497 2.982172 4.299930 4.697165 21 H 2.633476 2.127433 3.352653 4.485831 5.421516 22 H 1.085430 2.152780 3.376487 3.830483 4.916184 23 H 2.130619 3.401829 3.853036 3.372806 4.281189 24 H 4.359965 4.788532 4.140393 2.850584 2.843302 25 H 4.509843 4.816661 4.034195 2.673970 2.490067 26 C 4.728929 5.621880 5.472001 4.430177 4.783795 27 H 3.988379 4.901565 4.923719 4.095918 4.629100 28 H 5.372067 6.067788 5.713278 4.600427 4.739636 29 H 5.471331 6.494453 6.470957 5.472776 5.859994 30 H 4.147506 5.205876 5.192166 4.184482 4.685702 31 H 6.540029 7.480623 7.208676 5.974963 6.108843 32 H 6.463149 7.117292 6.537097 5.184824 5.036807 33 H 6.128375 6.881749 6.434032 5.154105 5.155694 11 12 13 14 15 11 H 0.000000 12 C 2.850334 0.000000 13 C 3.803757 1.549514 0.000000 14 H 4.629646 2.191800 1.089479 0.000000 15 H 3.566073 2.185445 1.092375 1.774599 0.000000 16 H 4.382752 2.176118 1.088986 1.770003 1.762367 17 C 2.805123 1.523061 2.494257 2.697380 2.794466 18 O 4.164318 2.368382 2.906135 2.564407 3.389680 19 H 4.478546 3.206250 3.750761 3.382364 4.060761 20 O 2.294766 2.470138 3.434533 3.741210 3.421094 21 H 3.709355 1.096374 2.145599 2.470615 3.060849 22 H 4.282158 2.661071 3.089117 3.861253 3.785196 23 H 4.931117 4.625588 5.135294 6.077116 5.492904 24 H 4.885435 6.291206 7.198629 8.223527 7.240748 25 H 4.710107 6.327774 6.935044 8.015351 6.741546 26 C 6.394582 7.001814 7.217204 8.260814 7.159590 27 H 5.868039 6.186212 6.260644 7.287178 6.207709 28 H 6.521372 7.464097 7.631018 8.696372 7.421554 29 H 7.425301 7.816124 7.958599 8.965330 7.959520 30 H 6.199020 6.596380 7.182651 8.172840 7.397879 31 H 8.108213 8.936111 9.462129 10.490922 9.533398 32 H 7.288181 8.635476 9.204891 10.278191 9.109686 33 H 7.247447 8.369137 9.151427 10.176331 9.247940 16 17 18 19 20 16 H 0.000000 17 C 3.443426 0.000000 18 O 3.850757 1.364548 0.000000 19 H 4.750706 1.890499 0.973381 0.000000 20 O 4.391222 1.207427 2.236614 2.263700 0.000000 21 H 2.491963 2.072687 2.444454 3.356306 3.139736 22 H 2.539304 4.129948 4.823645 5.730754 4.930136 23 H 4.560935 5.949689 6.917574 7.733263 6.406560 24 H 7.035348 7.062804 8.309481 8.850962 6.927922 25 H 6.749906 7.130144 8.438944 8.982452 6.952223 26 C 6.632676 8.207330 9.350168 10.089137 8.397791 27 H 5.625371 7.456299 8.546333 9.318625 7.740385 28 H 7.126897 8.567797 9.770125 10.453679 8.638396 29 H 7.271575 9.095636 10.181173 10.960929 9.363172 30 H 6.650424 7.780085 8.860140 9.602644 8.023325 31 H 8.926575 10.048405 11.204179 11.900788 10.148228 32 H 8.829669 9.574131 10.833355 11.434429 9.481218 33 H 8.787828 9.300237 10.490336 11.099355 9.268830 21 22 23 24 25 21 H 0.000000 22 H 2.448290 0.000000 23 H 4.645472 2.422244 0.000000 24 H 6.586420 5.222588 3.415137 0.000000 25 H 6.855739 5.439430 3.714629 1.740588 0.000000 26 C 7.350277 5.237195 3.107025 3.474441 2.724025 27 H 6.553574 4.428055 2.608251 3.856546 3.055584 28 H 7.942245 5.992349 4.012198 3.739051 2.546302 29 H 8.078537 5.819291 3.650295 4.304813 3.739946 30 H 6.681266 4.581744 2.170585 2.550370 3.045120 31 H 9.112312 7.026383 4.607288 3.640483 3.798073 32 H 8.993537 7.178490 4.905275 2.915850 2.631837 33 H 8.537062 6.761529 4.474131 2.398213 3.192743 26 27 28 29 30 26 C 0.000000 27 H 1.090816 0.000000 28 H 1.094819 1.762197 0.000000 29 H 1.093121 1.765749 1.764331 0.000000 30 H 2.150389 2.531262 3.064055 2.488156 0.000000 31 H 2.747985 3.761413 3.092498 2.532251 2.482375 32 H 2.789135 3.798950 2.592472 3.129308 3.054929 33 H 3.477645 4.343955 3.783609 3.753243 2.477612 31 32 33 31 H 0.000000 32 H 1.764864 0.000000 33 H 1.766295 1.766555 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 5.421566 -0.479921 -0.488071 2 6 0 4.062535 0.193177 -0.253161 3 6 0 2.984022 -0.873989 -0.003424 4 6 0 1.522178 -0.459334 -0.048403 5 6 0 1.061739 0.728530 -0.618854 6 6 0 -0.296037 1.027173 -0.659607 7 6 0 -1.260387 0.160022 -0.137469 8 6 0 -0.803627 -1.036761 0.422894 9 6 0 0.556597 -1.328274 0.463954 10 1 0 0.873327 -2.266458 0.909401 11 1 0 -1.508403 -1.743344 0.831064 12 6 0 -2.718514 0.608512 -0.231387 13 6 0 -3.029751 1.742515 0.777654 14 1 0 -4.038340 2.128934 0.634849 15 1 0 -2.933418 1.377848 1.802847 16 1 0 -2.321523 2.559393 0.647220 17 6 0 -3.808105 -0.449988 -0.121465 18 8 0 -5.002567 0.062038 -0.537495 19 1 0 -5.664648 -0.642083 -0.422021 20 8 0 -3.732122 -1.583508 0.287483 21 1 0 -2.865563 1.021256 -1.236402 22 1 0 -0.605982 1.957263 -1.125468 23 1 0 1.757944 1.433836 -1.053721 24 1 0 3.119558 -1.681636 -0.732791 25 1 0 3.181881 -1.335270 0.971847 26 6 0 4.166329 1.203505 0.895698 27 1 0 3.223286 1.717930 1.085212 28 1 0 4.456914 0.698086 1.822381 29 1 0 4.925286 1.960802 0.682627 30 1 0 3.809219 0.734074 -1.172219 31 1 0 6.198753 0.260079 -0.695097 32 1 0 5.733395 -1.048536 0.393808 33 1 0 5.384539 -1.171414 -1.333593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8388307 0.2233365 0.2093964 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 954.2733194755 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= 513 RedAO= T EigKep= 1.15D-06 NBF= 513 NBsUse= 511 1.00D-06 EigRej= 5.63D-07 NBFU= 511 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000372 0.000359 0.000039 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004243 -0.000570 0.000151 Ang= 0.49 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) = -656.900761434 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379893 -0.000061994 0.000072394 2 6 -0.000323781 -0.000672369 -0.000468640 3 6 0.000434704 0.000090831 -0.000077814 4 6 -0.000123153 0.000660904 0.000586221 5 6 0.000680176 -0.000347281 -0.000308097 6 6 0.000516436 -0.000959099 -0.000066452 7 6 0.001376449 -0.003023869 -0.000028896 8 6 -0.001801695 0.001858640 0.001233271 9 6 0.000033019 0.001016501 0.000777114 10 1 -0.000141815 0.000083372 0.000146641 11 1 0.001168971 -0.000260007 0.000947859 12 6 -0.000137515 -0.002068603 0.000195188 13 6 0.001423659 0.001433570 -0.000323952 14 1 0.000017874 -0.000048880 0.000179299 15 1 -0.000001779 -0.000175551 0.000029800 16 1 -0.000459043 -0.000243999 -0.000450639 17 6 0.005972434 0.001951424 -0.000166269 18 8 0.001321940 -0.001116674 -0.001396302 19 1 -0.002803738 0.000512649 -0.002263017 20 8 -0.005690810 -0.000185146 -0.000334601 21 1 -0.001407698 0.001613696 -0.000362498 22 1 0.000035463 0.000167661 0.000456720 23 1 -0.000430519 0.000375278 -0.000360256 24 1 -0.000606330 -0.000563052 0.000036781 25 1 0.000343881 -0.000155988 0.000418947 26 6 0.000319712 0.000324364 0.000235002 27 1 0.000137880 -0.000327372 0.000755156 28 1 -0.000005532 -0.000079483 -0.000060949 29 1 -0.000047113 -0.000060857 0.000240582 30 1 -0.000234586 0.000252578 0.000195060 31 1 0.000014180 0.000125318 0.000182661 32 1 0.000043354 -0.000048957 -0.000022146 33 1 -0.000004917 -0.000067606 0.000001832 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972434 RMS 0.001163550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005142213 RMS 0.001176958 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 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00237 0.00237 0.00237 0.00242 Eigenvalues --- 0.00261 0.00369 0.00500 0.01071 0.01210 Eigenvalues --- 0.01755 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01767 0.01808 0.03237 0.03428 0.03524 Eigenvalues --- 0.04521 0.04692 0.04928 0.05017 0.05271 Eigenvalues --- 0.05367 0.05436 0.05442 0.05504 0.05602 Eigenvalues --- 0.05716 0.06151 0.10241 0.13602 0.15718 Eigenvalues --- 0.15819 0.15989 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16009 Eigenvalues --- 0.16033 0.16091 0.16512 0.16619 0.17103 Eigenvalues --- 0.20034 0.20543 0.22007 0.22942 0.23618 Eigenvalues --- 0.23943 0.24831 0.25043 0.26535 0.27945 Eigenvalues --- 0.28380 0.28503 0.28517 0.28531 0.29551 Eigenvalues --- 0.29934 0.32675 0.34261 0.34727 0.34788 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34834 0.35005 0.35217 0.38054 Eigenvalues --- 0.38904 0.40481 0.41409 0.41752 0.41814 Eigenvalues --- 0.43044 0.56708 0.73623 RFO step: Lambda=-2.13453878D-03 EMin= 2.14116562D-03 Quartic linear search produced a step of -0.00866. Iteration 1 RMS(Cart)= 0.09474404 RMS(Int)= 0.00240004 Iteration 2 RMS(Cart)= 0.00408968 RMS(Int)= 0.00008844 Iteration 3 RMS(Cart)= 0.00001202 RMS(Int)= 0.00008832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90010 -0.00018 0.00000 -0.00097 -0.00098 2.89913 R2 2.06532 -0.00009 0.00000 -0.00001 -0.00001 2.06531 R3 2.06860 0.00000 0.00000 0.00052 0.00052 2.06912 R4 2.06529 0.00006 0.00000 0.00012 0.00012 2.06541 R5 2.90576 -0.00076 -0.00003 -0.00282 -0.00286 2.90290 R6 2.89777 -0.00019 -0.00002 -0.00263 -0.00265 2.89512 R7 2.07130 0.00004 0.00001 0.00003 0.00003 2.07134 R8 2.87272 -0.00152 -0.00005 -0.00574 -0.00579 2.86693 R9 2.07237 0.00016 0.00000 0.00133 0.00132 2.07369 R10 2.07275 -0.00008 0.00000 0.00018 0.00019 2.07293 R11 2.63780 -0.00070 0.00001 -0.00287 -0.00292 2.63488 R12 2.63880 -0.00011 0.00002 -0.00138 -0.00142 2.63738 R13 2.62828 -0.00097 0.00002 -0.00303 -0.00301 2.62527 R14 2.04516 0.00045 0.00002 0.00076 0.00079 2.04594 R15 2.64194 -0.00142 0.00000 -0.00468 -0.00461 2.63732 R16 2.05117 0.00019 0.00001 0.00109 0.00110 2.05227 R17 2.64219 -0.00236 -0.00001 -0.00315 -0.00309 2.63910 R18 2.88831 -0.00495 -0.00014 -0.01379 -0.01392 2.87439 R19 2.62996 -0.00142 0.00001 -0.00350 -0.00350 2.62647 R20 2.03755 0.00138 0.00002 0.00045 0.00048 2.03803 R21 2.05184 -0.00018 0.00001 -0.00058 -0.00058 2.05126 R22 2.92816 0.00012 -0.00001 -0.00221 -0.00222 2.92593 R23 2.87817 -0.00309 -0.00001 -0.00706 -0.00707 2.87110 R24 2.07185 -0.00066 0.00000 -0.00077 -0.00078 2.07107 R25 2.05882 0.00018 -0.00001 0.00104 0.00103 2.05984 R26 2.06429 -0.00015 0.00000 -0.00019 -0.00019 2.06410 R27 2.05789 0.00057 0.00001 0.00248 0.00249 2.06038 R28 2.57862 -0.00319 -0.00002 -0.01645 -0.01647 2.56215 R29 2.28171 -0.00514 0.00007 -0.01011 -0.01004 2.27167 R30 1.83942 -0.00352 0.00004 -0.01072 -0.01068 1.82875 R31 2.06134 0.00062 0.00002 0.00227 0.00229 2.06363 R32 2.06891 -0.00003 0.00000 0.00021 0.00021 2.06912 R33 2.06570 -0.00006 0.00000 0.00000 0.00000 2.06570 A1 1.94094 -0.00028 0.00001 -0.00143 -0.00142 1.93953 A2 1.93561 0.00010 -0.00001 0.00244 0.00243 1.93804 A3 1.94542 0.00003 0.00002 -0.00055 -0.00052 1.94490 A4 1.87732 0.00007 0.00000 -0.00068 -0.00068 1.87664 A5 1.88173 0.00012 -0.00001 0.00040 0.00039 1.88211 A6 1.87996 -0.00003 -0.00001 -0.00021 -0.00022 1.87974 A7 1.91941 0.00022 -0.00005 0.00732 0.00732 1.92673 A8 1.92167 0.00124 0.00000 0.01116 0.01121 1.93288 A9 1.86790 -0.00021 -0.00004 0.00573 0.00570 1.87360 A10 1.96390 -0.00144 0.00004 -0.01456 -0.01460 1.94931 A11 1.89290 0.00046 0.00001 0.00056 0.00042 1.89332 A12 1.89516 -0.00022 0.00003 -0.00962 -0.00967 1.88549 A13 2.07188 -0.00292 -0.00005 -0.01518 -0.01526 2.05661 A14 1.89275 0.00056 -0.00002 0.00425 0.00427 1.89701 A15 1.88573 0.00119 0.00006 0.00348 0.00342 1.88915 A16 1.87555 0.00126 0.00001 0.01172 0.01178 1.88732 A17 1.89071 0.00035 0.00005 -0.00630 -0.00631 1.88440 A18 1.83314 -0.00017 -0.00006 0.00423 0.00417 1.83731 A19 2.16689 -0.00212 -0.00005 -0.00936 -0.00940 2.15748 A20 2.07642 0.00102 0.00002 0.00638 0.00640 2.08282 A21 2.03913 0.00111 0.00003 0.00360 0.00349 2.04263 A22 2.11381 -0.00059 -0.00001 -0.00142 -0.00147 2.11235 A23 2.10204 0.00008 -0.00001 -0.00084 -0.00086 2.10118 A24 2.06723 0.00051 0.00001 0.00242 0.00242 2.06965 A25 2.12853 -0.00127 -0.00004 -0.00279 -0.00274 2.12579 A26 2.06614 0.00106 0.00002 0.00577 0.00570 2.07184 A27 2.08842 0.00021 0.00002 -0.00279 -0.00286 2.08556 A28 2.04345 0.00235 0.00006 0.00567 0.00535 2.04880 A29 2.04104 0.00176 0.00012 -0.00477 -0.00528 2.03576 A30 2.19869 -0.00410 -0.00018 -0.00092 -0.00174 2.19695 A31 2.10645 -0.00076 -0.00002 -0.00257 -0.00251 2.10394 A32 2.09337 -0.00008 -0.00002 -0.00005 -0.00013 2.09324 A33 2.08337 0.00085 0.00004 0.00265 0.00262 2.08599 A34 2.13491 -0.00083 -0.00002 -0.00213 -0.00218 2.13273 A35 2.07888 0.00046 0.00002 0.00056 0.00059 2.07947 A36 2.06940 0.00036 0.00001 0.00156 0.00158 2.07098 A37 1.94588 0.00139 0.00004 -0.01030 -0.01036 1.93552 A38 2.06477 -0.00455 -0.00015 -0.00995 -0.01019 2.05458 A39 1.86999 0.00075 -0.00001 0.00659 0.00662 1.87661 A40 1.89434 0.00184 0.00021 -0.00118 -0.00113 1.89321 A41 1.86971 -0.00088 -0.00010 -0.00040 -0.00051 1.86920 A42 1.80477 0.00165 -0.00001 0.01852 0.01854 1.82331 A43 1.93924 0.00005 0.00001 0.00069 0.00069 1.93993 A44 1.92743 -0.00003 -0.00001 0.00292 0.00291 1.93034 A45 1.91808 -0.00054 0.00000 -0.00825 -0.00825 1.90984 A46 1.89975 0.00004 0.00001 0.00144 0.00144 1.90119 A47 1.89686 0.00024 0.00000 0.00219 0.00218 1.89904 A48 1.88123 0.00024 -0.00001 0.00110 0.00110 1.88233 A49 1.92137 -0.00028 0.00010 -0.00518 -0.00520 1.91618 A50 2.25476 -0.00265 -0.00013 0.00160 0.00136 2.25612 A51 2.10670 0.00296 0.00003 0.00428 0.00419 2.11089 A52 1.86272 -0.00172 -0.00003 -0.00885 -0.00887 1.85385 A53 1.96315 -0.00084 0.00003 -0.00949 -0.00946 1.95369 A54 1.92618 0.00008 -0.00001 0.00305 0.00304 1.92922 A55 1.93629 0.00018 -0.00001 0.00303 0.00301 1.93930 A56 1.87561 0.00036 -0.00001 0.00203 0.00203 1.87764 A57 1.88325 0.00021 0.00001 -0.00049 -0.00049 1.88276 A58 1.87604 0.00006 -0.00002 0.00226 0.00223 1.87827 D1 3.11442 0.00049 -0.00004 0.01407 0.01400 3.12843 D2 -0.99505 -0.00033 -0.00002 0.00838 0.00837 -0.98668 D3 1.06164 -0.00005 0.00000 0.00621 0.00622 1.06787 D4 -1.08053 0.00046 -0.00005 0.01389 0.01382 -1.06670 D5 1.09319 -0.00036 -0.00003 0.00821 0.00819 1.10138 D6 -3.13331 -0.00007 -0.00001 0.00604 0.00604 -3.12726 D7 1.01401 0.00051 -0.00005 0.01490 0.01483 1.02885 D8 -3.09545 -0.00031 -0.00003 0.00922 0.00920 -3.08626 D9 -1.03877 -0.00002 -0.00001 0.00705 0.00705 -1.03171 D10 -2.91150 -0.00025 0.00030 -0.01333 -0.01304 -2.92455 D11 -0.76631 -0.00024 0.00026 -0.00504 -0.00481 -0.77112 D12 1.21187 0.00044 0.00022 0.00376 0.00396 1.21583 D13 1.22255 -0.00100 0.00031 -0.02284 -0.02252 1.20003 D14 -2.91544 -0.00099 0.00027 -0.01455 -0.01428 -2.92973 D15 -0.93727 -0.00031 0.00022 -0.00575 -0.00551 -0.94278 D16 -0.87431 -0.00012 0.00023 -0.00206 -0.00181 -0.87612 D17 1.27089 -0.00011 0.00019 0.00623 0.00642 1.27731 D18 -3.03412 0.00056 0.00015 0.01503 0.01519 -3.01893 D19 3.12505 0.00006 -0.00002 0.01649 0.01647 3.14152 D20 -1.06370 0.00001 -0.00001 0.01485 0.01484 -1.04887 D21 1.01375 0.00024 -0.00005 0.02156 0.02152 1.03528 D22 -1.01026 0.00024 -0.00005 0.02384 0.02373 -0.98653 D23 1.08417 0.00018 -0.00004 0.02220 0.02210 1.10627 D24 -3.12156 0.00042 -0.00008 0.02891 0.02878 -3.09278 D25 1.08529 -0.00025 0.00001 0.00891 0.00898 1.09426 D26 -3.10347 -0.00030 0.00002 0.00727 0.00734 -3.09613 D27 -1.02601 -0.00007 -0.00002 0.01398 0.01403 -1.01199 D28 0.29094 0.00027 -0.00005 0.13879 0.13871 0.42965 D29 -2.89334 0.00043 -0.00018 0.15701 0.15676 -2.73658 D30 -1.86279 0.00058 0.00001 0.13410 0.13413 -1.72865 D31 1.23611 0.00073 -0.00012 0.15232 0.15219 1.38831 D32 2.44830 -0.00001 0.00004 0.12646 0.12656 2.57487 D33 -0.73598 0.00014 -0.00009 0.14468 0.14462 -0.59136 D34 3.10871 -0.00006 -0.00005 -0.00219 -0.00232 3.10639 D35 -0.01766 -0.00021 0.00002 -0.01448 -0.01450 -0.03216 D36 0.00897 -0.00021 0.00008 -0.02013 -0.02007 -0.01109 D37 -3.11739 -0.00036 0.00015 -0.03241 -0.03225 3.13354 D38 -3.10797 0.00010 0.00002 0.00114 0.00106 -3.10692 D39 0.03160 0.00005 0.00004 0.00040 0.00036 0.03196 D40 -0.00597 0.00017 -0.00010 0.01771 0.01762 0.01165 D41 3.13360 0.00012 -0.00008 0.01698 0.01692 -3.13266 D42 -0.00134 0.00008 0.00000 0.00002 0.00002 -0.00133 D43 -3.12763 -0.00014 -0.00001 -0.01447 -0.01449 3.14107 D44 3.12532 0.00023 -0.00007 0.01204 0.01196 3.13728 D45 -0.00097 0.00001 -0.00007 -0.00245 -0.00255 -0.00352 D46 -0.00937 0.00009 -0.00006 0.02267 0.02268 0.01331 D47 3.13176 -0.00038 0.00005 -0.03530 -0.03525 3.09651 D48 3.11672 0.00032 -0.00005 0.03742 0.03737 -3.12909 D49 -0.02533 -0.00015 0.00005 -0.02055 -0.02055 -0.04589 D50 0.01230 -0.00013 0.00004 -0.02500 -0.02503 -0.01273 D51 -3.13204 0.00004 0.00006 -0.01494 -0.01498 3.13617 D52 -3.12878 0.00038 -0.00008 0.03886 0.03888 -3.08990 D53 0.01006 0.00055 -0.00006 0.04892 0.04893 0.05900 D54 -1.27957 -0.00052 0.00065 -0.10420 -0.10357 -1.38314 D55 2.78921 -0.00045 0.00044 -0.08360 -0.08329 2.70591 D56 0.76096 -0.00038 0.00055 -0.10637 -0.10592 0.65504 D57 1.86152 -0.00103 0.00077 -0.16798 -0.16706 1.69446 D58 -0.35289 -0.00097 0.00056 -0.14738 -0.14678 -0.49967 D59 -2.38114 -0.00089 0.00066 -0.17014 -0.16940 -2.55054 D60 -0.00483 0.00001 0.00005 0.00512 0.00516 0.00033 D61 3.13877 0.00006 0.00003 0.00585 0.00585 -3.13856 D62 3.13950 -0.00015 0.00002 -0.00488 -0.00485 3.13465 D63 -0.00009 -0.00010 0.00001 -0.00415 -0.00416 -0.00424 D64 3.03774 0.00149 -0.00004 0.00034 0.00030 3.03804 D65 -1.13552 0.00156 -0.00003 0.00457 0.00455 -1.13097 D66 0.93768 0.00151 -0.00004 0.00260 0.00255 0.94023 D67 -0.94117 -0.00197 -0.00002 -0.02231 -0.02233 -0.96349 D68 1.16876 -0.00190 -0.00002 -0.01808 -0.01808 1.15068 D69 -3.04122 -0.00195 -0.00003 -0.02006 -0.02008 -3.06131 D70 0.99705 0.00035 0.00001 -0.00174 -0.00173 0.99531 D71 3.10697 0.00042 0.00002 0.00250 0.00252 3.10949 D72 -1.10301 0.00037 0.00001 0.00052 0.00051 -1.10250 D73 -2.89111 0.00108 0.00013 0.10565 0.10579 -2.78531 D74 0.27970 0.00006 -0.00038 0.07723 0.07688 0.35658 D75 1.15326 0.00123 -0.00001 0.12987 0.12987 1.28313 D76 -1.95912 0.00022 -0.00051 0.10146 0.10096 -1.85816 D77 -0.82820 0.00071 0.00003 0.12211 0.12211 -0.70609 D78 2.34261 -0.00030 -0.00047 0.09369 0.09320 2.43581 D79 -3.11241 -0.00038 -0.00028 0.00330 0.00301 -3.10940 D80 0.00284 0.00043 0.00018 0.02889 0.02907 0.03192 Item Value Threshold Converged? Maximum Force 0.005142 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.405993 0.001800 NO RMS Displacement 0.094910 0.001200 NO Predicted change in Energy=-1.409513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044063 -0.236391 -0.005999 2 6 0 -0.120740 0.116123 1.485134 3 6 0 1.266163 -0.001692 2.135036 4 6 0 1.343199 0.025501 3.649950 5 6 0 0.286893 -0.340476 4.483260 6 6 0 0.429815 -0.334826 5.865112 7 6 0 1.627999 0.032893 6.479009 8 6 0 2.684393 0.414479 5.649082 9 6 0 2.535247 0.407288 4.267260 10 1 0 3.377234 0.706965 3.651209 11 1 0 3.627308 0.711370 6.080225 12 6 0 1.636229 0.055525 7.999881 13 6 0 0.972306 1.347223 8.536604 14 1 0 0.881822 1.320913 9.622546 15 1 0 1.554629 2.225993 8.250729 16 1 0 -0.022899 1.450374 8.103367 17 6 0 2.971050 -0.127246 8.702152 18 8 0 2.765780 -0.527098 9.981318 19 1 0 3.641892 -0.598427 10.386090 20 8 0 4.083445 0.032911 8.275526 21 1 0 1.027192 -0.787447 8.345720 22 1 0 -0.417728 -0.626322 6.478403 23 1 0 -0.664867 -0.638823 4.062181 24 1 0 1.740859 -0.927234 1.785447 25 1 0 1.896005 0.809481 1.749557 26 6 0 -0.721865 1.511376 1.682716 27 1 0 -0.785601 1.782370 2.738661 28 1 0 -0.108067 2.268274 1.183489 29 1 0 -1.728215 1.570037 1.259944 30 1 0 -0.789462 -0.611636 1.959080 31 1 0 -1.027648 -0.169289 -0.477725 32 1 0 0.624167 0.448634 -0.538051 33 1 0 0.331402 -1.251583 -0.157625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534152 0.000000 3 C 2.521073 1.536149 0.000000 4 C 3.919062 2.614910 1.517115 0.000000 5 C 4.502645 3.059969 2.566691 1.394320 0.000000 6 C 5.891026 4.437417 3.837177 2.423025 1.389234 7 C 6.702509 5.291861 4.359154 2.843368 2.433307 8 C 6.312531 5.029538 3.812230 2.438572 2.770758 9 C 5.032684 3.857365 2.514800 1.395640 2.379265 10 H 5.096113 4.156537 2.693993 2.145156 3.367440 11 H 7.170728 5.959618 4.652739 3.404968 3.849032 12 C 8.185518 6.747780 5.876787 4.359893 3.787367 13 C 8.747394 7.241104 6.548740 5.075815 4.443840 14 H 9.797516 8.286985 7.613134 6.128855 5.433821 15 H 8.763145 7.282286 6.515174 5.104315 4.731568 16 H 8.282961 6.752096 6.276237 4.871284 4.050714 17 C 9.216003 7.855173 6.785972 5.310177 5.004919 18 O 10.379124 8.996158 8.005563 6.512705 6.033932 19 H 11.032355 9.689943 8.606978 7.144849 6.794554 20 O 9.257025 7.986959 6.756027 5.376333 5.379080 21 H 8.438154 7.014401 6.264751 4.776086 3.958082 22 H 6.506854 5.056893 4.700052 3.394980 2.135134 23 H 4.134905 2.739925 2.801554 2.154899 1.082666 24 H 2.621544 2.155071 1.097349 2.131246 3.120336 25 H 2.817746 2.148936 1.096949 2.128782 3.374133 26 C 2.523066 1.532032 2.538942 3.215948 3.505709 27 H 3.486894 2.188550 2.785135 2.906686 2.949635 28 H 2.773504 2.173224 2.818988 3.635881 4.224933 29 H 2.775277 2.179118 3.493196 4.187040 4.254467 30 H 2.134939 1.096105 2.151415 2.795215 2.757454 31 H 1.092917 2.180999 3.480830 4.764090 5.135046 32 H 1.094930 2.181451 2.785740 4.270292 5.094116 33 H 1.092968 2.184882 2.773500 4.141534 4.729685 6 7 8 9 10 6 C 0.000000 7 C 1.395612 0.000000 8 C 2.385634 1.396550 0.000000 9 C 2.745307 2.419731 1.389866 0.000000 10 H 3.830663 3.392735 2.134731 1.085481 0.000000 11 H 3.371166 2.148626 1.078479 2.138201 2.441860 12 C 2.482952 1.521063 2.598798 3.855441 4.729316 13 C 3.203195 2.528062 3.484112 4.642581 5.482764 14 H 4.130870 3.478160 4.456377 5.678697 6.500837 15 H 3.676163 2.820295 3.365488 4.487462 5.175415 16 H 2.898564 2.715374 3.798160 4.727351 5.651130 17 C 3.814415 2.602268 3.113980 4.488197 5.135457 18 O 4.736755 3.724823 4.434124 5.794538 6.478200 19 H 5.552132 4.440677 4.937816 6.298905 6.865328 20 O 4.392533 3.042481 3.000191 4.313151 4.726246 21 H 2.591359 2.125685 3.385674 4.509484 5.458425 22 H 1.086013 2.149317 3.375529 3.831131 4.916547 23 H 2.131033 3.398454 3.852952 3.373001 4.280027 24 H 4.325905 4.792088 4.197395 2.927695 2.971430 25 H 4.516298 4.800274 3.997984 2.628539 2.412639 26 C 4.714580 5.541859 5.342082 4.302053 4.617863 27 H 3.966667 4.782921 4.731018 3.905828 4.395274 28 H 5.383590 6.004447 5.583539 4.467664 4.546938 29 H 5.430761 6.392622 6.330162 5.345376 5.703390 30 H 4.101261 5.166168 5.170754 4.173678 4.686509 31 H 6.510237 7.449126 7.187336 5.961673 6.100730 32 H 6.453842 7.100679 6.521220 5.171552 5.019563 33 H 6.092905 6.883019 6.483069 5.214249 5.255494 11 12 13 14 15 11 H 0.000000 12 C 2.842465 0.000000 13 C 3.672484 1.548337 0.000000 14 H 4.522971 2.191661 1.090022 0.000000 15 H 3.361720 2.186439 1.092274 1.775872 0.000000 16 H 4.238306 2.170027 1.090306 1.772902 1.764056 17 C 2.829920 1.519321 2.489266 2.703546 2.783481 18 O 4.182649 2.354023 2.969314 2.663299 3.470063 19 H 4.500695 3.185017 3.785874 3.447442 4.110205 20 O 2.342587 2.462795 3.387442 3.704565 3.347407 21 H 3.760255 1.095961 2.143890 2.469129 3.060724 22 H 4.279052 2.645477 3.172265 3.919973 3.894488 23 H 4.931358 4.613311 5.161896 6.095118 5.538706 24 H 4.968786 6.292532 7.165330 8.198306 7.195651 25 H 4.664946 6.300991 6.870691 7.954500 6.662452 26 C 6.236457 6.898310 7.062078 8.102406 6.987982 27 H 5.637983 6.043814 6.074186 7.097965 6.004695 28 H 6.352559 7.375773 7.488914 8.549564 7.260318 29 H 7.256311 7.683748 7.764808 8.763986 7.751027 30 H 6.184015 6.543727 7.085533 8.078158 7.289153 31 H 8.090172 8.889127 9.357230 10.386638 9.412302 32 H 7.272514 8.606688 9.125679 10.201224 9.014844 33 H 7.323043 8.363971 9.096932 10.127805 9.180971 16 17 18 19 20 16 H 0.000000 17 C 3.436736 0.000000 18 O 3.900490 1.355833 0.000000 19 H 4.779027 1.872883 0.967730 0.000000 20 O 4.347516 1.202115 2.227011 2.246784 0.000000 21 H 2.483801 2.083625 2.401176 3.321972 3.165216 22 H 2.666283 4.083865 4.734446 5.634830 4.891298 23 H 4.594350 5.917004 6.842368 7.651250 6.383570 24 H 6.977103 7.070655 8.269393 8.814369 6.966399 25 H 6.668121 7.097306 8.384798 8.923006 6.926487 26 C 6.458872 8.099085 9.229617 9.962046 8.291080 27 H 5.428812 7.302211 8.390591 9.151724 7.577934 28 H 6.968567 8.470523 9.668241 10.342535 8.535960 29 H 7.053712 8.963834 10.032762 10.808646 9.238860 30 H 6.526237 7.735962 8.775146 9.521112 8.003634 31 H 8.790220 10.013066 11.131473 11.832635 10.138223 32 H 8.723318 9.550960 10.779410 11.381558 9.477266 33 H 8.698856 9.312761 10.452236 11.070497 9.319109 21 22 23 24 25 21 H 0.000000 22 H 2.366564 0.000000 23 H 4.608021 2.428860 0.000000 24 H 6.600457 5.174349 3.324789 0.000000 25 H 6.842103 5.456820 3.742176 1.744001 0.000000 26 C 7.262190 5.259360 3.207563 3.467331 2.711156 27 H 6.428785 4.463496 2.761966 3.825385 3.019247 28 H 7.869167 6.042408 4.128935 3.740608 2.542600 29 H 7.959787 5.811513 3.723212 4.306622 3.735390 30 H 6.642312 4.534610 2.106964 2.555832 3.045523 31 H 9.080620 6.997757 4.578518 3.655278 3.803489 32 H 8.978402 7.174379 4.899623 2.922098 2.642146 33 H 8.544379 6.707386 4.378903 2.422251 3.214547 26 27 28 29 30 26 C 0.000000 27 H 1.092026 0.000000 28 H 1.094929 1.764572 0.000000 29 H 1.093123 1.766412 1.765860 0.000000 30 H 2.141991 2.517742 3.059366 2.475832 0.000000 31 H 2.754205 3.769973 3.089818 2.556471 2.488056 32 H 2.805892 3.808298 2.609781 3.166075 3.059115 33 H 3.482839 4.340627 3.792244 3.770022 2.479176 31 32 33 31 H 0.000000 32 H 1.764642 0.000000 33 H 1.766590 1.766684 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 5.414620 -0.406214 -0.489170 2 6 0 4.034260 0.212503 -0.233401 3 6 0 2.976221 -0.888900 -0.068419 4 6 0 1.515988 -0.478300 -0.096083 5 6 0 1.049988 0.673963 -0.727956 6 6 0 -0.305473 0.977169 -0.755584 7 6 0 -1.256686 0.148698 -0.158455 8 6 0 -0.793505 -0.999038 0.488474 9 6 0 0.563855 -1.296846 0.513207 10 1 0 0.889826 -2.198393 1.022351 11 1 0 -1.492585 -1.665609 0.968149 12 6 0 -2.700933 0.623567 -0.206234 13 6 0 -2.965365 1.697400 0.877420 14 1 0 -3.967259 2.115662 0.780400 15 1 0 -2.854880 1.270361 1.876665 16 1 0 -2.237049 2.502356 0.775590 17 6 0 -3.793904 -0.428134 -0.118607 18 8 0 -4.952740 0.071776 -0.614060 19 1 0 -5.615550 -0.625094 -0.506554 20 8 0 -3.736814 -1.551205 0.306286 21 1 0 -2.858876 1.102181 -1.179432 22 1 0 -0.626850 1.884828 -1.257876 23 1 0 1.742283 1.351516 -1.211502 24 1 0 3.132838 -1.646408 -0.846768 25 1 0 3.164323 -1.406357 0.880345 26 6 0 4.074353 1.145518 0.981094 27 1 0 3.100407 1.597213 1.180900 28 1 0 4.373943 0.594829 1.878789 29 1 0 4.795077 1.953932 0.832965 30 1 0 3.776793 0.812510 -1.113826 31 1 0 6.174795 0.367764 -0.621680 32 1 0 5.726201 -1.033707 0.352282 33 1 0 5.412486 -1.030467 -1.386322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8327894 0.2254461 0.2133880 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 957.4523705933 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= 513 RedAO= T EigKep= 1.19D-06 NBF= 513 NBsUse= 511 1.00D-06 EigRej= 7.13D-07 NBFU= 511 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005688 0.000301 -0.000220 Ang= -0.65 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.902271295 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071880 0.000244842 0.000266364 2 6 -0.000835474 0.000103975 -0.000048974 3 6 0.001464200 -0.000098746 -0.000794409 4 6 0.000044103 0.001816810 0.000026345 5 6 -0.000457696 -0.000965822 -0.000120841 6 6 -0.000537060 -0.001493682 -0.000557990 7 6 -0.000206099 -0.000473231 -0.000136270 8 6 -0.000768794 0.000135468 0.002099689 9 6 0.000617764 0.000314310 -0.000175490 10 1 -0.000117142 0.000071945 -0.000006613 11 1 0.001312920 0.000108216 0.000922344 12 6 -0.000082335 0.000212435 -0.000138949 13 6 0.000333131 0.001633573 -0.000053953 14 1 -0.000040389 0.000099438 0.000379173 15 1 0.000004027 -0.000254740 0.000052081 16 1 0.000009162 0.000100554 0.000347225 17 6 -0.002343227 -0.004170152 -0.002038862 18 8 -0.002565889 -0.000334539 0.002897043 19 1 0.001943313 -0.000430912 0.001601202 20 8 0.002617984 0.003213662 -0.003877127 21 1 0.000014274 0.001736204 -0.000418125 22 1 0.000325852 -0.000335532 -0.000014581 23 1 -0.000118496 -0.000203700 -0.000088096 24 1 -0.000646093 -0.000433012 0.000480747 25 1 0.000168108 -0.000775247 -0.000339640 26 6 -0.000455983 0.000842023 0.000243384 27 1 0.000066860 -0.000217347 -0.000088679 28 1 -0.000111741 -0.000108616 -0.000035677 29 1 0.000023220 0.000052006 0.000019410 30 1 0.000219343 -0.000304597 -0.000796703 31 1 0.000016781 0.000038495 0.000083561 32 1 -0.000033772 -0.000051925 0.000273856 33 1 0.000067268 -0.000072156 0.000038556 ------------------------------------------------------------------- Cartesian Forces: Max 0.004170152 RMS 0.001056044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005375576 RMS 0.001063923 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 10 11 12 DE= -1.51D-03 DEPred=-1.41D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 3.5676D-01 1.6924D+00 Trust test= 1.07D+00 RLast= 5.64D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 0 -1 0 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00237 0.00237 0.00237 0.00244 Eigenvalues --- 0.00254 0.00370 0.00641 0.01178 0.01243 Eigenvalues --- 0.01747 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01801 0.01812 0.03333 0.03497 0.03517 Eigenvalues --- 0.04721 0.04846 0.05021 0.05138 0.05327 Eigenvalues --- 0.05372 0.05428 0.05434 0.05485 0.05646 Eigenvalues --- 0.06069 0.06437 0.10101 0.13553 0.15558 Eigenvalues --- 0.15761 0.15951 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16011 Eigenvalues --- 0.16048 0.16086 0.16649 0.16795 0.17037 Eigenvalues --- 0.18946 0.20336 0.21999 0.22764 0.23258 Eigenvalues --- 0.23960 0.24441 0.24940 0.26549 0.27316 Eigenvalues --- 0.28362 0.28509 0.28521 0.28620 0.29014 Eigenvalues --- 0.31096 0.32737 0.34608 0.34727 0.34766 Eigenvalues --- 0.34804 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34823 0.34875 0.34901 0.36924 0.37132 Eigenvalues --- 0.38594 0.38976 0.41217 0.41764 0.42055 Eigenvalues --- 0.42502 0.46128 0.78892 RFO step: Lambda=-2.77477375D-03 EMin= 1.03401893D-03 Quartic linear search produced a step of 0.73724. Iteration 1 RMS(Cart)= 0.12677335 RMS(Int)= 0.00984519 Iteration 2 RMS(Cart)= 0.02198276 RMS(Int)= 0.00019047 Iteration 3 RMS(Cart)= 0.00024865 RMS(Int)= 0.00012052 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89913 -0.00067 -0.00072 -0.00444 -0.00516 2.89396 R2 2.06531 -0.00005 -0.00001 0.00008 0.00007 2.06538 R3 2.06912 -0.00018 0.00038 -0.00029 0.00010 2.06921 R4 2.06541 0.00008 0.00009 0.00027 0.00036 2.06577 R5 2.90290 0.00092 -0.00211 0.00378 0.00167 2.90457 R6 2.89512 0.00073 -0.00195 0.00199 0.00004 2.89516 R7 2.07134 -0.00028 0.00003 -0.00046 -0.00044 2.07090 R8 2.86693 0.00071 -0.00427 0.00278 -0.00149 2.86544 R9 2.07369 -0.00007 0.00097 0.00025 0.00123 2.07492 R10 2.07293 -0.00036 0.00014 -0.00076 -0.00062 2.07232 R11 2.63488 0.00119 -0.00215 0.00569 0.00347 2.63835 R12 2.63738 0.00077 -0.00105 0.00421 0.00310 2.64048 R13 2.62527 0.00062 -0.00222 0.00376 0.00154 2.62681 R14 2.04594 0.00020 0.00058 0.00044 0.00102 2.04696 R15 2.63732 0.00100 -0.00340 0.00062 -0.00271 2.63461 R16 2.05227 -0.00017 0.00081 0.00125 0.00207 2.05433 R17 2.63910 -0.00118 -0.00228 -0.00120 -0.00341 2.63568 R18 2.87439 -0.00122 -0.01026 -0.01557 -0.02584 2.84855 R19 2.62647 0.00044 -0.00258 0.00283 0.00024 2.62671 R20 2.03803 0.00155 0.00035 0.00341 0.00376 2.04179 R21 2.05126 -0.00007 -0.00042 0.00015 -0.00028 2.05099 R22 2.92593 0.00144 -0.00164 0.00040 -0.00124 2.92470 R23 2.87110 -0.00076 -0.00521 0.00038 -0.00483 2.86627 R24 2.07107 -0.00147 -0.00057 -0.00425 -0.00482 2.06624 R25 2.05984 0.00038 0.00076 0.00106 0.00181 2.06166 R26 2.06410 -0.00022 -0.00014 -0.00038 -0.00052 2.06358 R27 2.06038 -0.00014 0.00184 0.00233 0.00417 2.06455 R28 2.56215 0.00457 -0.01214 0.01400 0.00186 2.56401 R29 2.27167 0.00422 -0.00740 0.01196 0.00456 2.27623 R30 1.82875 0.00246 -0.00787 0.01220 0.00432 1.83307 R31 2.06363 -0.00014 0.00168 -0.00104 0.00064 2.06427 R32 2.06912 -0.00012 0.00015 -0.00003 0.00013 2.06924 R33 2.06570 -0.00003 0.00000 0.00014 0.00014 2.06585 A1 1.93953 -0.00003 -0.00105 0.00119 0.00014 1.93967 A2 1.93804 -0.00028 0.00179 -0.00127 0.00053 1.93857 A3 1.94490 -0.00001 -0.00039 0.00004 -0.00035 1.94455 A4 1.87664 0.00016 -0.00050 -0.00012 -0.00063 1.87601 A5 1.88211 0.00008 0.00029 0.00066 0.00094 1.88306 A6 1.87974 0.00011 -0.00016 -0.00049 -0.00066 1.87908 A7 1.92673 -0.00035 0.00540 -0.00499 0.00045 1.92717 A8 1.93288 0.00017 0.00827 -0.00360 0.00471 1.93759 A9 1.87360 -0.00011 0.00420 -0.00840 -0.00418 1.86942 A10 1.94931 0.00014 -0.01076 0.00630 -0.00452 1.94478 A11 1.89332 0.00016 0.00031 0.00356 0.00375 1.89707 A12 1.88549 -0.00001 -0.00713 0.00698 -0.00021 1.88528 A13 2.05661 -0.00008 -0.01125 0.00794 -0.00334 2.05327 A14 1.89701 0.00006 0.00315 -0.00138 0.00180 1.89881 A15 1.88915 -0.00012 0.00252 -0.00204 0.00039 1.88955 A16 1.88732 -0.00008 0.00868 -0.00458 0.00414 1.89146 A17 1.88440 0.00019 -0.00465 0.00628 0.00158 1.88598 A18 1.83731 0.00004 0.00307 -0.00800 -0.00493 1.83238 A19 2.15748 -0.00031 -0.00693 -0.00089 -0.00793 2.14956 A20 2.08282 0.00011 0.00472 -0.00033 0.00428 2.08711 A21 2.04263 0.00020 0.00258 0.00042 0.00281 2.04544 A22 2.11235 -0.00027 -0.00108 0.00016 -0.00092 2.11143 A23 2.10118 0.00012 -0.00063 0.00041 -0.00024 2.10094 A24 2.06965 0.00014 0.00178 -0.00060 0.00115 2.07081 A25 2.12579 -0.00071 -0.00202 -0.00448 -0.00639 2.11940 A26 2.07184 0.00047 0.00420 0.00636 0.01045 2.08228 A27 2.08556 0.00024 -0.00211 -0.00187 -0.00409 2.08148 A28 2.04880 0.00108 0.00394 0.00743 0.01100 2.05981 A29 2.03576 0.00431 -0.00389 0.01827 0.01370 2.04946 A30 2.19695 -0.00538 -0.00128 -0.02496 -0.02685 2.17010 A31 2.10394 -0.00014 -0.00185 -0.00300 -0.00475 2.09919 A32 2.09324 -0.00028 -0.00010 -0.00280 -0.00299 2.09024 A33 2.08599 0.00042 0.00193 0.00577 0.00759 2.09358 A34 2.13273 -0.00016 -0.00161 -0.00014 -0.00174 2.13099 A35 2.07947 0.00002 0.00044 -0.00124 -0.00080 2.07867 A36 2.07098 0.00014 0.00117 0.00138 0.00255 2.07353 A37 1.93552 0.00231 -0.00764 0.00395 -0.00384 1.93168 A38 2.05458 -0.00396 -0.00751 -0.02504 -0.03252 2.02206 A39 1.87661 0.00050 0.00488 0.00604 0.01113 1.88773 A40 1.89321 0.00080 -0.00083 0.01392 0.01271 1.90591 A41 1.86920 -0.00069 -0.00037 -0.00717 -0.00770 1.86151 A42 1.82331 0.00115 0.01367 0.00930 0.02309 1.84640 A43 1.93993 0.00009 0.00051 0.00128 0.00178 1.94171 A44 1.93034 -0.00027 0.00214 0.00069 0.00283 1.93318 A45 1.90984 0.00042 -0.00608 -0.00432 -0.01040 1.89944 A46 1.90119 0.00000 0.00106 0.00064 0.00168 1.90288 A47 1.89904 -0.00024 0.00161 0.00056 0.00216 1.90120 A48 1.88233 0.00001 0.00081 0.00116 0.00197 1.88430 A49 1.91618 0.00179 -0.00383 0.01667 0.01275 1.92893 A50 2.25612 -0.00464 0.00100 -0.02275 -0.02184 2.23428 A51 2.11089 0.00285 0.00309 0.00608 0.00909 2.11998 A52 1.85385 0.00126 -0.00654 0.01292 0.00638 1.86023 A53 1.95369 -0.00029 -0.00697 0.00088 -0.00609 1.94760 A54 1.92922 0.00001 0.00224 0.00042 0.00266 1.93188 A55 1.93930 0.00013 0.00222 0.00171 0.00392 1.94321 A56 1.87764 0.00015 0.00150 -0.00043 0.00107 1.87871 A57 1.88276 0.00007 -0.00036 0.00017 -0.00019 1.88258 A58 1.87827 -0.00006 0.00164 -0.00298 -0.00136 1.87691 D1 3.12843 0.00000 0.01032 0.00317 0.01347 -3.14129 D2 -0.98668 0.00005 0.00617 0.00514 0.01132 -0.97536 D3 1.06787 0.00007 0.00459 0.00658 0.01118 1.07905 D4 -1.06670 -0.00001 0.01019 0.00295 0.01313 -1.05358 D5 1.10138 0.00004 0.00604 0.00493 0.01097 1.11235 D6 -3.12726 0.00005 0.00446 0.00637 0.01084 -3.11643 D7 1.02885 -0.00007 0.01094 0.00150 0.01242 1.04126 D8 -3.08626 -0.00002 0.00678 0.00348 0.01026 -3.07599 D9 -1.03171 0.00000 0.00520 0.00491 0.01012 -1.02159 D10 -2.92455 -0.00010 -0.00962 -0.06765 -0.07728 -3.00182 D11 -0.77112 -0.00022 -0.00355 -0.06907 -0.07264 -0.84375 D12 1.21583 -0.00020 0.00292 -0.08020 -0.07730 1.13853 D13 1.20003 -0.00017 -0.01660 -0.06386 -0.08045 1.11958 D14 -2.92973 -0.00028 -0.01053 -0.06528 -0.07581 -3.00554 D15 -0.94278 -0.00026 -0.00407 -0.07642 -0.08047 -1.02325 D16 -0.87612 -0.00035 -0.00134 -0.07853 -0.07986 -0.95598 D17 1.27731 -0.00046 0.00473 -0.07995 -0.07522 1.20209 D18 -3.01893 -0.00044 0.01120 -0.09109 -0.07988 -3.09881 D19 3.14152 0.00007 0.01214 0.00620 0.01835 -3.12331 D20 -1.04887 0.00007 0.01094 0.00652 0.01746 -1.03141 D21 1.03528 0.00009 0.01587 0.00418 0.02006 1.05533 D22 -0.98653 -0.00016 0.01750 0.00164 0.01909 -0.96744 D23 1.10627 -0.00016 0.01629 0.00197 0.01821 1.12447 D24 -3.09278 -0.00014 0.02122 -0.00038 0.02080 -3.07198 D25 1.09426 0.00012 0.00662 0.01422 0.02088 1.11514 D26 -3.09613 0.00012 0.00541 0.01454 0.01999 -3.07614 D27 -1.01199 0.00013 0.01034 0.01220 0.02259 -0.98940 D28 0.42965 0.00063 0.10226 0.13362 0.23582 0.66547 D29 -2.73658 0.00027 0.11557 0.09347 0.20901 -2.52757 D30 -1.72865 0.00068 0.09889 0.13348 0.23236 -1.49630 D31 1.38831 0.00031 0.11220 0.09333 0.20555 1.59385 D32 2.57487 0.00058 0.09331 0.14192 0.23525 2.81011 D33 -0.59136 0.00021 0.10662 0.10177 0.20844 -0.38292 D34 3.10639 -0.00014 -0.00171 -0.02065 -0.02231 3.08408 D35 -0.03216 -0.00006 -0.01069 -0.00964 -0.02037 -0.05252 D36 -0.01109 0.00022 -0.01479 0.01866 0.00387 -0.00722 D37 3.13354 0.00030 -0.02378 0.02966 0.00582 3.13936 D38 -3.10692 0.00019 0.00078 0.01803 0.01887 -3.08804 D39 0.03196 0.00016 0.00027 0.02118 0.02144 0.05340 D40 0.01165 -0.00016 0.01299 -0.01952 -0.00651 0.00514 D41 -3.13266 -0.00019 0.01248 -0.01638 -0.00394 -3.13660 D42 -0.00133 0.00001 0.00001 -0.00056 -0.00062 -0.00194 D43 3.14107 0.00010 -0.01068 0.00173 -0.00915 3.13192 D44 3.13728 -0.00007 0.00882 -0.01136 -0.00253 3.13475 D45 -0.00352 0.00003 -0.00188 -0.00908 -0.01106 -0.01458 D46 0.01331 -0.00028 0.01672 -0.01702 -0.00016 0.01315 D47 3.09651 -0.00016 -0.02598 -0.00501 -0.03144 3.06507 D48 -3.12909 -0.00037 0.02755 -0.01932 0.00838 -3.12071 D49 -0.04589 -0.00025 -0.01515 -0.00731 -0.02291 -0.06879 D50 -0.01273 0.00033 -0.01845 0.01617 -0.00239 -0.01512 D51 3.13617 0.00037 -0.01104 0.02118 0.01007 -3.13694 D52 -3.08990 -0.00020 0.02867 0.00116 0.02961 -3.06029 D53 0.05900 -0.00016 0.03608 0.00617 0.04207 0.10107 D54 -1.38314 -0.00119 -0.07636 -0.14656 -0.22290 -1.60604 D55 2.70591 -0.00109 -0.06141 -0.14864 -0.21037 2.49555 D56 0.65504 -0.00047 -0.07809 -0.14947 -0.22775 0.42729 D57 1.69446 -0.00077 -0.12316 -0.13199 -0.25480 1.43966 D58 -0.49967 -0.00068 -0.10821 -0.13407 -0.24227 -0.74194 D59 -2.55054 -0.00005 -0.12489 -0.13491 -0.25965 -2.81020 D60 0.00033 -0.00012 0.00380 0.00206 0.00585 0.00617 D61 -3.13856 -0.00009 0.00431 -0.00106 0.00329 -3.13527 D62 3.13465 -0.00016 -0.00358 -0.00296 -0.00668 3.12796 D63 -0.00424 -0.00013 -0.00306 -0.00609 -0.00924 -0.01348 D64 3.03804 0.00151 0.00022 0.01326 0.01354 3.05158 D65 -1.13097 0.00138 0.00335 0.01540 0.01881 -1.11216 D66 0.94023 0.00148 0.00188 0.01457 0.01650 0.95673 D67 -0.96349 -0.00130 -0.01646 -0.00569 -0.02216 -0.98566 D68 1.15068 -0.00143 -0.01333 -0.00354 -0.01688 1.13379 D69 -3.06131 -0.00132 -0.01481 -0.00438 -0.01920 -3.08051 D70 0.99531 0.00006 -0.00128 0.00809 0.00677 1.00209 D71 3.10949 -0.00006 0.00185 0.01023 0.01205 3.12154 D72 -1.10250 0.00004 0.00038 0.00940 0.00973 -1.09277 D73 -2.78531 0.00022 0.07799 0.07465 0.15272 -2.63260 D74 0.35658 0.00143 0.05668 0.09473 0.15149 0.50807 D75 1.28313 -0.00050 0.09575 0.07684 0.17269 1.45582 D76 -1.85816 0.00071 0.07443 0.09692 0.17147 -1.68669 D77 -0.70609 -0.00061 0.09003 0.07454 0.16437 -0.54171 D78 2.43581 0.00059 0.06871 0.09462 0.16315 2.59895 D79 -3.10940 0.00049 0.00222 -0.00495 -0.00275 -3.11215 D80 0.03192 -0.00060 0.02143 -0.02308 -0.00162 0.03029 Item Value Threshold Converged? Maximum Force 0.005376 0.000450 NO RMS Force 0.001064 0.000300 NO Maximum Displacement 0.632236 0.001800 NO RMS Displacement 0.140162 0.001200 NO Predicted change in Energy=-2.108081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030628 -0.187290 -0.009827 2 6 0 -0.117854 0.111051 1.489717 3 6 0 1.251842 -0.091001 2.157231 4 6 0 1.314082 -0.021069 3.670666 5 6 0 0.317117 -0.537239 4.500655 6 6 0 0.452173 -0.509088 5.883840 7 6 0 1.583973 0.030982 6.493002 8 6 0 2.579379 0.561580 5.672671 9 6 0 2.439667 0.528232 4.290117 10 1 0 3.231561 0.942583 3.674350 11 1 0 3.470424 0.983422 6.114830 12 6 0 1.592448 0.107495 7.998425 13 6 0 1.047470 1.473923 8.479251 14 1 0 0.964291 1.506027 9.566583 15 1 0 1.695791 2.287654 8.147620 16 1 0 0.058297 1.632206 8.043284 17 6 0 2.927393 -0.160295 8.666844 18 8 0 2.742906 -0.689862 9.902349 19 1 0 3.625503 -0.812185 10.285747 20 8 0 4.030683 0.040701 8.227257 21 1 0 0.909234 -0.655032 8.382240 22 1 0 -0.344971 -0.910371 6.504593 23 1 0 -0.578421 -0.973388 4.075071 24 1 0 1.661473 -1.058532 1.838346 25 1 0 1.944574 0.657172 1.753574 26 6 0 -0.658958 1.522606 1.738515 27 1 0 -0.707772 1.752098 2.805386 28 1 0 -0.015199 2.272380 1.266890 29 1 0 -1.663139 1.642567 1.323409 30 1 0 -0.827347 -0.604710 1.920116 31 1 0 -0.999086 -0.046835 -0.496560 32 1 0 0.685074 0.478856 -0.502780 33 1 0 0.291893 -1.215401 -0.194126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531420 0.000000 3 C 2.519949 1.537032 0.000000 4 C 3.921977 2.612362 1.516328 0.000000 5 C 4.537382 3.110502 2.562123 1.396156 0.000000 6 C 5.922158 4.474128 3.834303 2.424704 1.390048 7 C 6.703831 5.285403 4.350184 2.835688 2.428425 8 C 6.297914 4.997513 3.813992 2.438950 2.774681 9 C 5.010374 3.815389 2.518646 1.397281 2.384277 10 H 5.048925 4.084439 2.699858 2.146012 3.371445 11 H 7.151178 5.918482 4.662518 3.410682 3.855038 12 C 8.176391 6.729667 5.854482 4.338607 3.778432 13 C 8.717016 7.215884 6.516034 5.042675 4.517457 14 H 9.775726 8.267573 7.584964 6.100509 5.500673 15 H 8.697690 7.235646 6.460639 5.051636 4.814678 16 H 8.256577 6.730095 6.248169 4.840465 4.162175 17 C 9.167073 7.801173 6.722153 5.252043 4.930798 18 O 10.305159 8.921759 7.910041 6.428273 5.923348 19 H 10.943337 9.603917 8.498655 7.051796 6.669956 20 O 9.186717 7.912632 6.677163 5.305304 5.292650 21 H 8.457477 7.010611 6.259892 4.771241 3.928254 22 H 6.561960 5.122876 4.703269 3.402125 2.143212 23 H 4.195762 2.841159 2.794026 2.156855 1.083206 24 H 2.652925 2.157654 1.097999 2.134106 3.027694 25 H 2.779231 2.149763 1.096622 2.129031 3.409060 26 C 2.524923 1.532051 2.535785 3.163704 3.581214 27 H 3.484992 2.184495 2.767165 2.825017 3.027440 28 H 2.771321 2.175209 2.825539 3.578412 4.296699 29 H 2.791234 2.181996 3.492511 4.140187 4.332188 30 H 2.129244 1.095873 2.154797 2.826797 2.823744 31 H 1.092954 2.178714 3.480120 4.766255 5.190861 32 H 1.094980 2.179454 2.778781 4.250086 5.118808 33 H 1.093159 2.182360 2.777527 4.172279 4.743575 6 7 8 9 10 6 C 0.000000 7 C 1.394175 0.000000 8 C 2.390800 1.394743 0.000000 9 C 2.750658 2.414989 1.389995 0.000000 10 H 3.835909 3.389744 2.136304 1.085335 0.000000 11 H 3.375023 2.146824 1.080471 2.144582 2.452482 12 C 2.480296 1.507390 2.566974 3.827055 4.699116 13 C 3.320071 2.512986 3.325058 4.514575 5.304682 14 H 4.229131 3.465064 4.320074 5.565421 6.338486 15 H 3.806974 2.800506 3.144111 4.304561 4.917108 16 H 3.066509 2.700922 3.622416 4.579950 5.443599 17 C 3.740786 2.562607 3.099563 4.457319 5.121900 18 O 4.629098 3.672382 4.413958 5.750900 6.456906 19 H 5.434950 4.389042 4.925655 6.257037 6.851641 20 O 4.312725 2.999020 2.983874 4.274352 4.709665 21 H 2.544053 2.120167 3.407535 4.526346 5.487241 22 H 1.087107 2.146417 3.377951 3.837668 4.922936 23 H 2.132919 3.395747 3.857480 3.377864 4.283397 24 H 4.257971 4.781095 4.262553 3.022348 3.136965 25 H 4.543845 4.794197 3.971327 2.587623 2.329629 26 C 4.748275 5.464506 5.185362 4.135327 4.384064 27 H 3.991906 4.670422 4.521506 3.688990 4.114457 28 H 5.410289 5.907068 5.391621 4.267121 4.255076 29 H 5.468244 6.313924 6.171189 5.184218 5.474942 30 H 4.166224 5.208633 5.200739 4.192117 4.684676 31 H 6.559675 7.451994 7.157862 5.921824 6.022774 32 H 6.466776 7.067501 6.459987 5.104204 4.914067 33 H 6.120967 6.923916 6.542901 5.268930 5.316357 11 12 13 14 15 11 H 0.000000 12 C 2.800353 0.000000 13 C 3.420788 1.547682 0.000000 14 H 4.297490 2.193079 1.090981 0.000000 15 H 2.997096 2.187701 1.091998 1.777495 0.000000 16 H 3.972716 2.163417 1.092513 1.776847 1.766886 17 C 2.848815 1.516764 2.497993 2.727624 2.789067 18 O 4.204101 2.363103 3.095428 2.845723 3.611250 19 H 4.543655 3.195460 3.890497 3.601854 4.231357 20 O 2.380117 2.449860 3.319214 3.652908 3.241429 21 H 3.792806 1.093408 2.135642 2.464929 3.055016 22 H 4.277336 2.649750 3.394558 4.114478 4.134200 23 H 4.937901 4.612340 5.294304 6.219660 5.691405 24 H 5.072493 6.269845 7.133859 8.172434 7.141784 25 H 4.631977 6.278878 6.834224 7.919888 6.603347 26 C 6.041080 6.801312 6.953546 7.994615 6.870718 27 H 5.385221 5.912985 5.945671 6.969228 5.882466 28 H 6.108478 7.251539 7.333822 8.392354 7.090286 29 H 7.053060 7.583610 7.653883 8.652858 7.633375 30 H 6.211974 6.580918 7.131473 8.132259 7.315313 31 H 8.046640 8.882828 9.330932 10.369816 9.350618 32 H 7.197605 8.557554 9.044245 10.125469 8.895095 33 H 7.398702 8.399963 9.112125 10.155281 9.155711 16 17 18 19 20 16 H 0.000000 17 C 3.440000 0.000000 18 O 4.006899 1.356815 0.000000 19 H 4.871205 1.879671 0.970018 0.000000 20 O 4.283291 1.204527 2.235626 2.264723 0.000000 21 H 2.463826 2.097315 2.382078 3.320565 3.201797 22 H 2.999148 3.993283 4.596559 5.483742 4.797755 23 H 4.789702 5.834058 6.713327 7.501430 6.285925 24 H 6.950647 7.002697 8.144541 8.676214 6.902148 25 H 6.638463 7.030469 8.297853 8.819439 6.829381 26 C 6.346384 7.980966 9.116791 9.841902 8.142023 27 H 5.294981 7.157399 8.260583 9.017129 7.401251 28 H 6.806963 8.326829 9.536937 10.203383 8.354415 29 H 6.936871 8.845866 9.922281 10.692009 9.091133 30 H 6.578856 7.733946 8.744713 9.479172 7.987305 31 H 8.767336 9.969859 11.070379 11.757157 10.070313 32 H 8.646287 9.461423 10.670861 11.256342 9.359413 33 H 8.718850 9.304617 10.403002 11.004693 9.299248 21 22 23 24 25 21 H 0.000000 22 H 2.272397 0.000000 23 H 4.567951 2.441525 0.000000 24 H 6.599335 5.081499 3.166594 0.000000 25 H 6.836156 5.501944 3.796523 1.740969 0.000000 26 C 7.165223 5.360360 3.419937 3.472267 2.743644 27 H 6.285721 4.572144 3.009503 3.801069 3.056159 28 H 7.749356 6.137767 4.328754 3.772634 2.585821 29 H 7.856409 5.924502 3.948605 4.314411 3.764524 30 H 6.691584 4.619907 2.200391 2.531179 3.050186 31 H 9.101905 7.084469 4.683511 3.681561 3.771454 32 H 8.959884 7.217633 4.966101 2.966107 2.590226 33 H 8.616796 6.735835 4.363721 2.455870 3.167242 26 27 28 29 30 26 C 0.000000 27 H 1.092366 0.000000 28 H 1.094997 1.765593 0.000000 29 H 1.093199 1.766629 1.765097 0.000000 30 H 2.141683 2.520425 3.060055 2.470802 0.000000 31 H 2.752161 3.771454 3.075150 2.570473 2.486170 32 H 2.814113 3.808559 2.615118 3.194259 3.054825 33 H 3.483661 4.336178 3.793875 3.780614 2.468939 31 32 33 31 H 0.000000 32 H 1.764308 0.000000 33 H 1.767382 1.766456 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 5.408902 -0.404144 -0.431270 2 6 0 4.020979 0.212414 -0.234363 3 6 0 2.952933 -0.889122 -0.142913 4 6 0 1.498638 -0.459950 -0.133583 5 6 0 1.008237 0.593293 -0.907818 6 6 0 -0.346367 0.905094 -0.915762 7 6 0 -1.263750 0.180225 -0.156356 8 6 0 -0.781626 -0.865165 0.631060 9 6 0 0.573690 -1.173715 0.632840 10 1 0 0.922047 -1.995774 1.249946 11 1 0 -1.468431 -1.448253 1.227486 12 6 0 -2.693428 0.657965 -0.152806 13 6 0 -2.941017 1.632613 1.023664 14 1 0 -3.946341 2.054397 0.982880 15 1 0 -2.806271 1.125546 1.981362 16 1 0 -2.213110 2.445367 0.967400 17 6 0 -3.753301 -0.426869 -0.133357 18 8 0 -4.883336 0.001146 -0.750424 19 1 0 -5.526973 -0.721300 -0.681591 20 8 0 -3.675642 -1.531430 0.340772 21 1 0 -2.865358 1.225485 -1.071447 22 1 0 -0.697447 1.736629 -1.521644 23 1 0 1.680312 1.182274 -1.519989 24 1 0 3.100330 -1.594407 -0.971435 25 1 0 3.140319 -1.474965 0.764971 26 6 0 3.993718 1.122142 0.998046 27 1 0 3.002600 1.552690 1.157968 28 1 0 4.261001 0.560659 1.899331 29 1 0 4.705443 1.946113 0.900053 30 1 0 3.814360 0.829668 -1.115977 31 1 0 6.178021 0.369555 -0.497556 32 1 0 5.671572 -1.058287 0.406634 33 1 0 5.454095 -1.001797 -1.345472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8062348 0.2275228 0.2186957 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 959.8626179047 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= 513 RedAO= T EigKep= 1.01D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 7.21D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.009535 0.000184 -0.001485 Ang= 1.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.904450385 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416373 0.000078623 -0.000857059 2 6 -0.001514571 0.000873632 0.000764099 3 6 0.002445211 -0.000454331 -0.000877934 4 6 0.000956778 0.000072957 0.000569909 5 6 -0.000023472 -0.000677240 -0.000428868 6 6 -0.000776123 -0.000887258 -0.001792349 7 6 -0.001645782 -0.000188156 -0.002838670 8 6 -0.000318991 -0.000653266 -0.000139801 9 6 0.000046496 0.000620549 -0.000266272 10 1 -0.000109672 -0.000127881 -0.000008838 11 1 0.000274107 0.000377172 -0.000311077 12 6 -0.001110442 0.001410047 0.004365896 13 6 0.000153560 0.001745470 -0.000049456 14 1 -0.000091999 0.000275764 0.000281036 15 1 -0.000030328 -0.000264055 0.000298753 16 1 0.000970875 0.000272405 0.001246681 17 6 0.001246052 -0.004367875 -0.001897329 18 8 -0.000635622 0.000287882 0.001961351 19 1 0.000313564 0.000034547 0.000326450 20 8 -0.000468628 0.002395192 0.000230965 21 1 0.000898885 0.000170901 -0.000258355 22 1 0.000783409 -0.000252296 -0.001112298 23 1 -0.000050919 -0.000224823 -0.000510730 24 1 -0.001236134 -0.000416894 0.000599585 25 1 -0.000361707 -0.000244225 -0.000075172 26 6 -0.000511101 0.000962716 0.000496202 27 1 -0.000139626 0.000007203 -0.000394373 28 1 0.000102929 -0.000200088 0.000064365 29 1 0.000175500 -0.000320160 -0.000155729 30 1 0.000308731 -0.000137645 0.000500246 31 1 -0.000000303 -0.000126840 0.000100418 32 1 -0.000064201 -0.000030090 0.000270123 33 1 -0.000002851 -0.000011938 -0.000101768 ------------------------------------------------------------------- Cartesian Forces: Max 0.004367875 RMS 0.001009420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006608313 RMS 0.000910517 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= -2.18D-03 DEPred=-2.11D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.29D-01 DXNew= 6.0000D-01 2.7877D+00 Trust test= 1.03D+00 RLast= 9.29D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 -1 0 -1 0 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00076 0.00237 0.00237 0.00241 0.00246 Eigenvalues --- 0.00253 0.00370 0.00732 0.01190 0.01274 Eigenvalues --- 0.01759 0.01765 0.01765 0.01765 0.01773 Eigenvalues --- 0.01799 0.01814 0.03369 0.03506 0.03584 Eigenvalues --- 0.04737 0.04845 0.05072 0.05127 0.05349 Eigenvalues --- 0.05373 0.05416 0.05426 0.05462 0.05700 Eigenvalues --- 0.06006 0.06572 0.10080 0.13505 0.15737 Eigenvalues --- 0.15779 0.15941 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16010 0.16047 Eigenvalues --- 0.16058 0.16108 0.16576 0.16788 0.17013 Eigenvalues --- 0.18904 0.20402 0.21963 0.22402 0.23008 Eigenvalues --- 0.24013 0.24258 0.24951 0.26584 0.26801 Eigenvalues --- 0.28417 0.28497 0.28523 0.28569 0.29943 Eigenvalues --- 0.32523 0.33405 0.34498 0.34682 0.34779 Eigenvalues --- 0.34803 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34818 Eigenvalues --- 0.34834 0.34867 0.35217 0.35712 0.37534 Eigenvalues --- 0.38252 0.40813 0.41327 0.41842 0.42009 Eigenvalues --- 0.42134 0.45707 0.78526 RFO step: Lambda=-1.73578196D-03 EMin= 7.57813218D-04 Quartic linear search produced a step of 0.69650. Iteration 1 RMS(Cart)= 0.12680679 RMS(Int)= 0.01716416 Iteration 2 RMS(Cart)= 0.03820090 RMS(Int)= 0.00045919 Iteration 3 RMS(Cart)= 0.00076658 RMS(Int)= 0.00005905 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00005905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89396 0.00062 -0.00360 0.00259 -0.00101 2.89296 R2 2.06538 -0.00006 0.00005 -0.00022 -0.00017 2.06522 R3 2.06921 -0.00018 0.00007 -0.00037 -0.00031 2.06891 R4 2.06577 0.00003 0.00025 0.00016 0.00041 2.06618 R5 2.90457 0.00094 0.00116 0.00060 0.00177 2.90634 R6 2.89516 0.00055 0.00002 0.00006 0.00008 2.89524 R7 2.07090 0.00008 -0.00031 0.00087 0.00056 2.07146 R8 2.86544 -0.00031 -0.00104 -0.00660 -0.00764 2.85781 R9 2.07492 -0.00027 0.00085 -0.00060 0.00026 2.07517 R10 2.07232 -0.00036 -0.00043 -0.00093 -0.00136 2.07095 R11 2.63835 -0.00068 0.00242 -0.00378 -0.00137 2.63698 R12 2.64048 -0.00056 0.00216 -0.00188 0.00027 2.64075 R13 2.62681 -0.00001 0.00107 -0.00065 0.00042 2.62723 R14 2.04696 0.00033 0.00071 0.00259 0.00330 2.05027 R15 2.63461 0.00220 -0.00189 0.00475 0.00287 2.63748 R16 2.05433 -0.00112 0.00144 -0.00288 -0.00144 2.05290 R17 2.63568 0.00102 -0.00238 0.00391 0.00154 2.63722 R18 2.84855 0.00661 -0.01800 0.02188 0.00389 2.85244 R19 2.62671 0.00028 0.00017 0.00008 0.00025 2.62697 R20 2.04179 0.00025 0.00262 -0.00038 0.00224 2.04404 R21 2.05099 -0.00012 -0.00019 -0.00030 -0.00050 2.05049 R22 2.92470 0.00198 -0.00086 0.00532 0.00445 2.92915 R23 2.86627 0.00097 -0.00337 0.00595 0.00259 2.86886 R24 2.06624 -0.00077 -0.00336 -0.00212 -0.00548 2.06077 R25 2.06166 0.00030 0.00126 0.00030 0.00156 2.06322 R26 2.06358 -0.00031 -0.00036 -0.00096 -0.00132 2.06226 R27 2.06455 -0.00133 0.00290 -0.00272 0.00018 2.06473 R28 2.56401 0.00200 0.00129 -0.00327 -0.00198 2.56203 R29 2.27623 -0.00011 0.00317 -0.00283 0.00034 2.27657 R30 1.83307 0.00041 0.00301 -0.00243 0.00058 1.83365 R31 2.06427 -0.00038 0.00045 0.00030 0.00075 2.06502 R32 2.06924 -0.00011 0.00009 -0.00015 -0.00006 2.06918 R33 2.06585 -0.00014 0.00010 -0.00050 -0.00040 2.06545 A1 1.93967 -0.00005 0.00010 -0.00070 -0.00060 1.93907 A2 1.93857 -0.00031 0.00037 -0.00143 -0.00106 1.93750 A3 1.94455 0.00020 -0.00024 0.00240 0.00216 1.94671 A4 1.87601 0.00019 -0.00044 0.00078 0.00035 1.87636 A5 1.88306 -0.00007 0.00066 -0.00092 -0.00026 1.88279 A6 1.87908 0.00005 -0.00046 -0.00017 -0.00062 1.87846 A7 1.92717 -0.00058 0.00031 -0.00285 -0.00253 1.92464 A8 1.93759 -0.00034 0.00328 0.00356 0.00684 1.94442 A9 1.86942 0.00047 -0.00291 0.00599 0.00308 1.87250 A10 1.94478 0.00092 -0.00315 0.00171 -0.00144 1.94334 A11 1.89707 -0.00034 0.00261 -0.00586 -0.00325 1.89381 A12 1.88528 -0.00014 -0.00014 -0.00260 -0.00276 1.88253 A13 2.05327 -0.00165 -0.00232 -0.02080 -0.02316 2.03011 A14 1.89881 0.00031 0.00125 -0.00182 -0.00063 1.89818 A15 1.88955 0.00011 0.00027 0.00509 0.00541 1.89495 A16 1.89146 0.00030 0.00288 0.00259 0.00534 1.89680 A17 1.88598 0.00089 0.00110 0.00777 0.00887 1.89485 A18 1.83238 0.00024 -0.00343 0.01073 0.00725 1.83963 A19 2.14956 -0.00216 -0.00552 -0.01576 -0.02136 2.12820 A20 2.08711 0.00174 0.00298 0.01307 0.01598 2.10308 A21 2.04544 0.00043 0.00196 0.00362 0.00552 2.05095 A22 2.11143 0.00013 -0.00064 -0.00069 -0.00131 2.11012 A23 2.10094 -0.00049 -0.00017 -0.00429 -0.00447 2.09647 A24 2.07081 0.00036 0.00080 0.00498 0.00577 2.07658 A25 2.11940 0.00047 -0.00445 0.00207 -0.00235 2.11705 A26 2.08228 -0.00081 0.00728 -0.00371 0.00354 2.08582 A27 2.08148 0.00035 -0.00285 0.00170 -0.00117 2.08031 A28 2.05981 -0.00173 0.00766 -0.00570 0.00189 2.06170 A29 2.04946 0.00382 0.00954 0.01272 0.02212 2.07157 A30 2.17010 -0.00203 -0.01870 -0.00454 -0.02336 2.14674 A31 2.09919 0.00093 -0.00331 0.00393 0.00065 2.09984 A32 2.09024 0.00000 -0.00208 0.00202 -0.00010 2.09014 A33 2.09358 -0.00094 0.00529 -0.00586 -0.00061 2.09297 A34 2.13099 -0.00022 -0.00121 -0.00311 -0.00430 2.12669 A35 2.07867 0.00001 -0.00056 0.00091 0.00034 2.07901 A36 2.07353 0.00020 0.00177 0.00220 0.00396 2.07749 A37 1.93168 0.00249 -0.00268 0.00843 0.00560 1.93729 A38 2.02206 -0.00037 -0.02265 0.00130 -0.02128 2.00078 A39 1.88773 -0.00068 0.00775 -0.00388 0.00402 1.89176 A40 1.90591 -0.00230 0.00885 -0.00975 -0.00114 1.90477 A41 1.86151 0.00060 -0.00536 0.00772 0.00221 1.86372 A42 1.84640 0.00027 0.01608 -0.00359 0.01258 1.85898 A43 1.94171 0.00012 0.00124 0.00053 0.00176 1.94347 A44 1.93318 -0.00023 0.00197 -0.00074 0.00123 1.93440 A45 1.89944 0.00112 -0.00724 0.00448 -0.00276 1.89667 A46 1.90288 -0.00019 0.00117 -0.00258 -0.00141 1.90147 A47 1.90120 -0.00067 0.00150 -0.00346 -0.00196 1.89924 A48 1.88430 -0.00018 0.00138 0.00176 0.00314 1.88744 A49 1.92893 0.00042 0.00888 0.00185 0.01061 1.93954 A50 2.23428 -0.00117 -0.01521 -0.00081 -0.01613 2.21815 A51 2.11998 0.00075 0.00633 -0.00102 0.00519 2.12517 A52 1.86023 0.00024 0.00444 -0.00420 0.00024 1.86048 A53 1.94760 0.00035 -0.00424 0.00116 -0.00308 1.94452 A54 1.93188 -0.00021 0.00185 -0.00074 0.00111 1.93299 A55 1.94321 -0.00053 0.00273 -0.00411 -0.00139 1.94183 A56 1.87871 0.00002 0.00075 0.00147 0.00222 1.88093 A57 1.88258 0.00011 -0.00013 0.00109 0.00096 1.88354 A58 1.87691 0.00029 -0.00095 0.00136 0.00041 1.87732 D1 -3.14129 -0.00034 0.00938 -0.01090 -0.00152 3.14038 D2 -0.97536 0.00018 0.00788 -0.00822 -0.00034 -0.97570 D3 1.07905 0.00010 0.00779 -0.00582 0.00197 1.08102 D4 -1.05358 -0.00035 0.00914 -0.01132 -0.00218 -1.05576 D5 1.11235 0.00017 0.00764 -0.00864 -0.00100 1.11135 D6 -3.11643 0.00010 0.00755 -0.00624 0.00131 -3.11512 D7 1.04126 -0.00036 0.00865 -0.01088 -0.00224 1.03902 D8 -3.07599 0.00016 0.00715 -0.00820 -0.00106 -3.07705 D9 -1.02159 0.00009 0.00705 -0.00581 0.00125 -1.02033 D10 -3.00182 0.00010 -0.05382 0.02026 -0.03359 -3.03541 D11 -0.84375 -0.00048 -0.05059 0.00646 -0.04411 -0.88786 D12 1.13853 0.00002 -0.05384 0.02074 -0.03311 1.10542 D13 1.11958 0.00031 -0.05603 0.01651 -0.03954 1.08004 D14 -3.00554 -0.00027 -0.05280 0.00271 -0.05006 -3.05560 D15 -1.02325 0.00023 -0.05605 0.01699 -0.03906 -1.06231 D16 -0.95598 0.00014 -0.05562 0.02241 -0.03324 -0.98922 D17 1.20209 -0.00044 -0.05239 0.00861 -0.04375 1.15834 D18 -3.09881 0.00006 -0.05564 0.02289 -0.03275 -3.13156 D19 -3.12331 0.00011 0.01278 -0.01924 -0.00646 -3.12978 D20 -1.03141 0.00022 0.01216 -0.01712 -0.00496 -1.03637 D21 1.05533 0.00010 0.01397 -0.01859 -0.00462 1.05071 D22 -0.96744 -0.00023 0.01330 -0.01911 -0.00582 -0.97326 D23 1.12447 -0.00012 0.01268 -0.01699 -0.00432 1.12015 D24 -3.07198 -0.00024 0.01449 -0.01846 -0.00398 -3.07595 D25 1.11514 -0.00018 0.01454 -0.02694 -0.01239 1.10275 D26 -3.07614 -0.00007 0.01392 -0.02481 -0.01089 -3.08702 D27 -0.98940 -0.00020 0.01573 -0.02628 -0.01055 -0.99994 D28 0.66547 0.00031 0.16425 0.08995 0.25420 0.91967 D29 -2.52757 0.00043 0.14558 0.11211 0.25771 -2.26985 D30 -1.49630 0.00088 0.16184 0.10584 0.26770 -1.22860 D31 1.59385 0.00100 0.14316 0.12801 0.27121 1.86506 D32 2.81011 0.00000 0.16385 0.08815 0.25195 3.06207 D33 -0.38292 0.00012 0.14518 0.11031 0.25546 -0.12745 D34 3.08408 0.00034 -0.01554 0.02196 0.00645 3.09053 D35 -0.05252 0.00035 -0.01418 0.02204 0.00784 -0.04468 D36 -0.00722 0.00018 0.00270 0.00002 0.00272 -0.00450 D37 3.13936 0.00020 0.00405 0.00009 0.00411 -3.13971 D38 -3.08804 -0.00014 0.01315 -0.01894 -0.00576 -3.09380 D39 0.05340 -0.00014 0.01493 -0.01855 -0.00361 0.04979 D40 0.00514 -0.00010 -0.00453 0.00133 -0.00320 0.00193 D41 -3.13660 -0.00010 -0.00275 0.00171 -0.00106 -3.13766 D42 -0.00194 -0.00002 -0.00043 0.00408 0.00362 0.00168 D43 3.13192 0.00027 -0.00637 0.01468 0.00824 3.14016 D44 3.13475 -0.00004 -0.00176 0.00398 0.00221 3.13696 D45 -0.01458 0.00025 -0.00771 0.01458 0.00683 -0.00775 D46 0.01315 -0.00023 -0.00011 -0.00930 -0.00936 0.00379 D47 3.06507 0.00025 -0.02190 0.01946 -0.00262 3.06245 D48 -3.12071 -0.00052 0.00583 -0.01988 -0.01399 -3.13470 D49 -0.06879 -0.00004 -0.01596 0.00889 -0.00724 -0.07604 D50 -0.01512 0.00030 -0.00166 0.01049 0.00880 -0.00631 D51 -3.13694 0.00021 0.00702 0.00514 0.01214 -3.12480 D52 -3.06029 -0.00054 0.02062 -0.02139 -0.00086 -3.06115 D53 0.10107 -0.00064 0.02930 -0.02674 0.00247 0.10354 D54 -1.60604 -0.00187 -0.15525 -0.11735 -0.27256 -1.87860 D55 2.49555 -0.00055 -0.14652 -0.11226 -0.25893 2.23662 D56 0.42729 -0.00016 -0.15863 -0.10566 -0.26436 0.16293 D57 1.43966 -0.00131 -0.17747 -0.08658 -0.26389 1.17578 D58 -0.74194 0.00001 -0.16874 -0.08149 -0.25026 -0.99219 D59 -2.81020 0.00040 -0.18085 -0.07488 -0.25569 -3.06588 D60 0.00617 -0.00013 0.00407 -0.00671 -0.00264 0.00353 D61 -3.13527 -0.00012 0.00229 -0.00710 -0.00478 -3.14005 D62 3.12796 -0.00002 -0.00466 -0.00125 -0.00597 3.12199 D63 -0.01348 -0.00002 -0.00643 -0.00164 -0.00812 -0.02160 D64 3.05158 0.00056 0.00943 0.00629 0.01578 3.06736 D65 -1.11216 0.00025 0.01310 0.00287 0.01604 -1.09612 D66 0.95673 0.00059 0.01149 0.00735 0.01890 0.97563 D67 -0.98566 0.00018 -0.01544 0.00687 -0.00860 -0.99426 D68 1.13379 -0.00013 -0.01176 0.00344 -0.00835 1.12545 D69 -3.08051 0.00021 -0.01337 0.00792 -0.00548 -3.08599 D70 1.00209 -0.00031 0.00472 0.00196 0.00664 1.00873 D71 3.12154 -0.00062 0.00839 -0.00147 0.00690 3.12844 D72 -1.09277 -0.00028 0.00678 0.00302 0.00977 -1.08300 D73 -2.63260 -0.00005 0.10637 0.06652 0.17305 -2.45955 D74 0.50807 0.00183 0.10551 0.09590 0.20148 0.70955 D75 1.45582 -0.00119 0.12028 0.06234 0.18270 1.63852 D76 -1.68669 0.00069 0.11943 0.09172 0.21113 -1.47556 D77 -0.54171 -0.00093 0.11449 0.05980 0.17419 -0.36753 D78 2.59895 0.00094 0.11363 0.08919 0.20262 2.80157 D79 -3.11215 0.00099 -0.00192 0.04051 0.03875 -3.07341 D80 0.03029 -0.00074 -0.00113 0.01337 0.01208 0.04238 Item Value Threshold Converged? Maximum Force 0.006608 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.697189 0.001800 NO RMS Displacement 0.159126 0.001200 NO Predicted change in Energy=-1.763898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060984 -0.169980 0.010810 2 6 0 -0.113109 0.121543 1.512780 3 6 0 1.248201 -0.180132 2.161755 4 6 0 1.310215 -0.075541 3.669145 5 6 0 0.410175 -0.751809 4.493656 6 6 0 0.523813 -0.688701 5.877835 7 6 0 1.536685 0.051795 6.489159 8 6 0 2.436635 0.736201 5.671077 9 6 0 2.319755 0.666838 4.287607 10 1 0 3.031688 1.206028 3.671322 11 1 0 3.241186 1.305536 6.116654 12 6 0 1.544216 0.164781 7.994353 13 6 0 1.128279 1.587830 8.446625 14 1 0 1.059281 1.655023 9.534177 15 1 0 1.841996 2.332474 8.090189 16 1 0 0.151094 1.819927 8.016470 17 6 0 2.864177 -0.199767 8.649743 18 8 0 2.664658 -0.886676 9.801462 19 1 0 3.540385 -1.029819 10.194069 20 8 0 3.969748 0.081138 8.262283 21 1 0 0.798921 -0.523292 8.394734 22 1 0 -0.190172 -1.222979 6.498253 23 1 0 -0.389091 -1.342325 4.058233 24 1 0 1.564561 -1.189239 1.865922 25 1 0 1.996487 0.496646 1.733927 26 6 0 -0.554870 1.562571 1.787729 27 1 0 -0.580639 1.774342 2.859465 28 1 0 0.134413 2.275077 1.322788 29 1 0 -1.551529 1.755643 1.382743 30 1 0 -0.862704 -0.548913 1.948887 31 1 0 -1.022850 0.038858 -0.464117 32 1 0 0.692403 0.451635 -0.483790 33 1 0 0.190850 -1.215475 -0.186653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530887 0.000000 3 C 2.518061 1.537967 0.000000 4 C 3.908007 2.591255 1.512286 0.000000 5 C 4.544934 3.149951 2.543003 1.395432 0.000000 6 C 5.918871 4.485072 3.820030 2.423366 1.390269 7 C 6.676132 5.243189 4.343206 2.831958 2.428341 8 C 6.252830 4.916343 3.816724 2.436284 2.776155 9 C 4.965800 3.730394 2.526823 1.397424 2.387784 10 H 4.985717 3.965497 2.716811 2.146135 3.373677 11 H 7.096675 5.817971 4.671233 3.409739 3.857643 12 C 8.150195 6.690246 5.850281 4.338195 3.792238 13 C 8.698691 7.195086 6.529906 5.062037 4.649253 14 H 9.761154 8.250386 7.599743 6.120165 5.623258 15 H 8.669485 7.209228 6.466229 5.062308 4.949542 16 H 8.251987 6.726982 6.283436 4.882171 4.369344 17 C 9.120779 7.739749 6.686236 5.218868 4.857976 18 O 10.188211 8.799702 7.801967 6.332280 5.768335 19 H 10.835495 9.488859 8.396079 6.961246 6.509241 20 O 9.186766 7.888419 6.685172 5.309857 5.250421 21 H 8.435309 6.972009 6.258566 4.774212 3.927054 22 H 6.573614 5.164167 4.686327 3.401709 2.144953 23 H 4.226544 2.949306 2.761891 2.154941 1.084955 24 H 2.668844 2.158109 1.098134 2.134626 2.903263 25 H 2.765269 2.154067 1.095900 2.131533 3.419230 26 C 2.530434 1.532094 2.535344 3.114751 3.689134 27 H 3.487874 2.182633 2.766120 2.766401 3.167606 28 H 2.781684 2.176022 2.823551 3.523252 4.392321 29 H 2.794985 2.180881 3.491786 4.095173 4.451222 30 H 2.131311 1.096172 2.153423 2.811573 2.852584 31 H 1.092866 2.177748 3.478625 4.747645 5.220941 32 H 1.094818 2.178096 2.776139 4.231605 5.128636 33 H 1.093376 2.183593 2.775778 4.173680 4.708331 6 7 8 9 10 6 C 0.000000 7 C 1.395694 0.000000 8 C 2.394156 1.395558 0.000000 9 C 2.755307 2.416260 1.390130 0.000000 10 H 3.840330 3.392270 2.138654 1.085072 0.000000 11 H 3.379072 2.148476 1.081657 2.145316 2.456305 12 C 2.499860 1.509447 2.553536 3.820143 4.688855 13 C 3.485205 2.521482 3.184452 4.423266 5.154829 14 H 4.375912 3.474246 4.202961 5.485599 6.202020 15 H 3.969838 2.803214 2.958680 4.178784 4.712816 16 H 3.317513 2.716400 3.449496 4.465101 5.249286 17 C 3.660578 2.548262 3.151393 4.480584 5.175808 18 O 4.474066 3.622762 4.443626 5.738900 6.487892 19 H 5.276926 4.348685 4.979413 6.265372 6.914044 20 O 4.260600 3.010752 3.081217 4.343222 4.818948 21 H 2.537287 2.122790 3.418587 4.538485 5.503310 22 H 1.086345 2.146431 3.379752 3.841627 4.926661 23 H 2.138123 3.400233 3.860863 3.380413 4.283168 24 H 4.174822 4.786989 4.352819 3.143230 3.339047 25 H 4.554754 4.798077 3.968912 2.579679 2.308325 26 C 4.791737 5.362881 4.971154 3.913463 4.066749 27 H 4.049314 4.541465 4.252862 3.417373 3.745798 28 H 5.448308 5.796614 5.155189 4.018993 3.879779 29 H 5.521568 6.206098 5.944284 4.960904 5.152238 30 H 4.168764 5.170298 5.137299 4.132275 4.605745 31 H 6.568246 7.409415 7.077777 5.843479 5.907912 32 H 6.465219 7.035248 6.403570 5.045871 4.827663 33 H 6.096423 6.927028 6.570052 5.300409 5.368241 11 12 13 14 15 11 H 0.000000 12 C 2.776109 0.000000 13 C 3.157979 1.550039 0.000000 14 H 4.069682 2.197053 1.091807 0.000000 15 H 2.628151 2.190149 1.091299 1.776705 0.000000 16 H 3.663682 2.163513 1.092609 1.776353 1.768414 17 C 2.970625 1.518133 2.500020 2.734981 2.787508 18 O 4.326198 2.372045 3.212354 3.018097 3.737400 19 H 4.708367 3.201642 3.965337 3.714796 4.314609 20 O 2.575593 2.441718 3.221497 3.544805 3.102492 21 H 3.807744 1.090510 2.137289 2.472078 3.055512 22 H 4.279394 2.678114 3.665394 4.365875 4.393770 23 H 4.942385 4.637034 5.490556 6.408419 5.893944 24 H 5.206120 6.276261 7.155984 8.194343 7.156881 25 H 4.627296 6.285508 6.856003 7.941290 6.617870 26 C 5.763306 6.699415 6.868372 7.913374 6.786658 27 H 5.043352 5.785565 5.845643 6.874252 5.791472 28 H 5.794238 7.137974 7.225589 8.286540 6.979746 29 H 6.751490 7.471805 7.556982 8.559926 7.539137 30 H 6.136054 6.546012 7.123923 8.129451 7.302971 31 H 7.943111 8.840328 9.296666 10.339880 9.308285 32 H 7.126802 8.525655 9.012949 10.096653 8.852810 33 H 7.442561 8.406281 9.125283 10.172928 9.155345 16 17 18 19 20 16 H 0.000000 17 C 3.441078 0.000000 18 O 4.102426 1.355769 0.000000 19 H 4.934601 1.879146 0.970323 0.000000 20 O 4.203085 1.204707 2.238079 2.269444 0.000000 21 H 2.460373 2.105939 2.364721 3.318102 3.230638 22 H 3.417707 3.873618 4.378852 5.254847 4.702920 23 H 5.095025 5.742051 6.520559 7.292937 6.220913 24 H 6.991581 6.977699 8.017141 8.560802 6.950699 25 H 6.680336 7.004740 8.212500 8.734284 6.832704 26 C 6.273901 7.866572 8.976864 9.703512 8.036583 27 H 5.208858 7.020767 8.111984 8.868065 7.263842 28 H 6.709159 8.201264 9.396102 10.060945 8.226771 29 H 6.849043 8.725330 9.779209 10.551107 8.978672 30 H 6.592021 7.675481 8.615062 9.359566 7.975495 31 H 8.744752 9.911022 10.946983 11.643114 10.053750 32 H 8.626683 9.410757 10.557807 11.149995 9.347303 33 H 8.746797 9.287639 10.295158 10.909319 9.345898 21 22 23 24 25 21 H 0.000000 22 H 2.250446 0.000000 23 H 4.570277 2.451022 0.000000 24 H 6.607199 4.953656 2.940479 0.000000 25 H 6.844033 5.517009 3.804628 1.745335 0.000000 26 C 7.059468 5.484645 3.690676 3.474271 2.765594 27 H 6.149919 4.730452 3.344749 3.791019 3.088838 28 H 7.634452 6.255173 4.565337 3.787058 2.607522 29 H 7.738616 6.074037 4.255222 4.314604 3.781114 30 H 6.656620 4.647945 2.302857 2.511676 3.051946 31 H 9.061683 7.124618 4.770845 3.692154 3.762628 32 H 8.932526 7.234100 5.001789 2.995710 2.573118 33 H 8.630705 6.695760 4.286196 2.469987 3.143297 26 27 28 29 30 26 C 0.000000 27 H 1.092763 0.000000 28 H 1.094963 1.767317 0.000000 29 H 1.092987 1.767395 1.765164 0.000000 30 H 2.139882 2.511219 3.059601 2.471027 0.000000 31 H 2.758897 3.775401 3.087549 2.576381 2.488717 32 H 2.819515 3.814125 2.626789 3.196813 3.055712 33 H 3.488813 4.337399 3.803360 3.785026 2.472815 31 32 33 31 H 0.000000 32 H 1.764331 0.000000 33 H 1.767316 1.766097 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 5.393480 -0.387855 -0.382183 2 6 0 3.988982 0.206336 -0.248244 3 6 0 2.945448 -0.916143 -0.120114 4 6 0 1.495343 -0.486958 -0.122901 5 6 0 0.967011 0.322417 -1.129383 6 6 0 -0.382905 0.654644 -1.143504 7 6 0 -1.253355 0.193953 -0.154545 8 6 0 -0.730873 -0.610596 0.859011 9 6 0 0.619179 -0.941912 0.866111 10 1 0 1.003054 -1.569976 1.663329 11 1 0 -1.384776 -0.994999 1.630132 12 6 0 -2.684424 0.673844 -0.167829 13 6 0 -2.945638 1.673941 0.987245 14 1 0 -3.957236 2.081819 0.938787 15 1 0 -2.803527 1.193101 1.956539 16 1 0 -2.230067 2.495711 0.906949 17 6 0 -3.723225 -0.431885 -0.113189 18 8 0 -4.777906 -0.151738 -0.917724 19 1 0 -5.424052 -0.863469 -0.785580 20 8 0 -3.685265 -1.431911 0.557501 21 1 0 -2.857011 1.215529 -1.098422 22 1 0 -0.769941 1.287472 -1.937153 23 1 0 1.609014 0.697755 -1.919371 24 1 0 3.100443 -1.636972 -0.933921 25 1 0 3.142901 -1.472578 0.803135 26 6 0 3.904918 1.182971 0.929222 27 1 0 2.899341 1.598110 1.032198 28 1 0 4.156812 0.680414 1.868866 29 1 0 4.601370 2.015929 0.803704 30 1 0 3.784237 0.768597 -1.166685 31 1 0 6.146271 0.398889 -0.475437 32 1 0 5.651286 -0.987889 0.496521 33 1 0 5.473600 -1.034777 -1.259989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7637237 0.2284973 0.2244602 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.1647258858 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= 513 RedAO= T EigKep= 1.10D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 6.91D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997933 0.064233 0.000252 -0.001885 Ang= 7.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.906342960 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133131 0.000499233 -0.001075216 2 6 -0.001347872 0.000903233 0.000110520 3 6 0.002217361 -0.001330550 -0.000665303 4 6 0.001836564 -0.000233906 0.000783403 5 6 -0.000010611 -0.000874553 0.000515826 6 6 0.000109335 -0.000102313 -0.000369601 7 6 -0.001692576 -0.000259309 -0.003023895 8 6 -0.000605996 -0.001665927 0.000072637 9 6 -0.000244307 0.000379209 -0.000082109 10 1 0.000126934 -0.000343628 0.000048682 11 1 0.000125323 0.000475405 -0.000247054 12 6 -0.002102284 0.002609978 0.003702092 13 6 0.000636696 -0.000091141 -0.000616449 14 1 0.000072890 0.000087350 -0.000005037 15 1 -0.000042550 -0.000183877 0.000550093 16 1 0.000954430 0.000249417 0.001178388 17 6 0.001686506 -0.000610877 -0.001894497 18 8 -0.000666652 0.000052563 0.001756064 19 1 0.000317736 -0.000600221 0.000011778 20 8 -0.000929140 0.001422328 -0.000198083 21 1 0.000348137 -0.001057216 -0.000170033 22 1 0.000309947 0.000102001 -0.000947332 23 1 0.000587451 -0.000011659 0.000029019 24 1 -0.001043914 0.000281860 0.000459108 25 1 -0.000420900 0.000023350 -0.000090742 26 6 -0.000354729 0.000575670 0.000015798 27 1 -0.000134524 0.000051293 -0.000728308 28 1 0.000091404 -0.000062478 0.000142002 29 1 0.000047278 -0.000236643 -0.000178823 30 1 0.000426509 -0.000057501 0.000729517 31 1 -0.000066507 -0.000135577 -0.000094952 32 1 -0.000062743 0.000045834 0.000125374 33 1 -0.000036066 0.000098651 0.000157133 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702092 RMS 0.000902254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004449216 RMS 0.000778469 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -1.89D-03 DEPred=-1.76D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 1.0091D+00 3.0829D+00 Trust test= 1.07D+00 RLast= 1.03D+00 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 -1 0 -1 0 1 1 0 0 0 0 Eigenvalues --- 0.00071 0.00237 0.00237 0.00241 0.00246 Eigenvalues --- 0.00287 0.00442 0.00756 0.01179 0.01257 Eigenvalues --- 0.01758 0.01765 0.01765 0.01765 0.01771 Eigenvalues --- 0.01801 0.01828 0.03426 0.03557 0.03662 Eigenvalues --- 0.04736 0.04824 0.05060 0.05176 0.05362 Eigenvalues --- 0.05373 0.05411 0.05434 0.05457 0.05715 Eigenvalues --- 0.06009 0.06207 0.09824 0.13292 0.15486 Eigenvalues --- 0.15758 0.15892 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16014 0.16025 Eigenvalues --- 0.16052 0.16096 0.16361 0.16833 0.17011 Eigenvalues --- 0.18726 0.19739 0.21580 0.22175 0.22982 Eigenvalues --- 0.23829 0.24252 0.24958 0.25879 0.26803 Eigenvalues --- 0.28421 0.28508 0.28541 0.28756 0.29395 Eigenvalues --- 0.31809 0.32768 0.34351 0.34692 0.34792 Eigenvalues --- 0.34798 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34820 Eigenvalues --- 0.34843 0.34895 0.35026 0.35262 0.37333 Eigenvalues --- 0.38207 0.40077 0.41336 0.41778 0.42014 Eigenvalues --- 0.42471 0.45382 0.78551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.46601757D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.86904 -0.86904 Iteration 1 RMS(Cart)= 0.17100590 RMS(Int)= 0.08939708 Iteration 2 RMS(Cart)= 0.12227306 RMS(Int)= 0.03875114 Iteration 3 RMS(Cart)= 0.13354404 RMS(Int)= 0.00468676 Iteration 4 RMS(Cart)= 0.00776907 RMS(Int)= 0.00058365 Iteration 5 RMS(Cart)= 0.00002190 RMS(Int)= 0.00058355 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89296 0.00077 -0.00088 0.00354 0.00267 2.89562 R2 2.06522 0.00007 -0.00014 0.00017 0.00003 2.06524 R3 2.06891 -0.00007 -0.00027 -0.00060 -0.00086 2.06804 R4 2.06618 -0.00013 0.00036 -0.00043 -0.00008 2.06610 R5 2.90634 0.00205 0.00153 0.01356 0.01509 2.92143 R6 2.89524 0.00027 0.00007 0.00107 0.00114 2.89637 R7 2.07146 0.00003 0.00049 -0.00022 0.00027 2.07174 R8 2.85781 0.00108 -0.00664 0.00111 -0.00553 2.85228 R9 2.07517 -0.00069 0.00022 -0.00297 -0.00275 2.07242 R10 2.07095 -0.00023 -0.00119 -0.00256 -0.00375 2.06720 R11 2.63698 0.00028 -0.00119 0.00051 -0.00076 2.63623 R12 2.64075 -0.00094 0.00023 -0.00329 -0.00311 2.63763 R13 2.62723 -0.00018 0.00036 -0.00054 -0.00019 2.62704 R14 2.05027 -0.00044 0.00287 0.00041 0.00329 2.05355 R15 2.63748 0.00018 0.00249 -0.00008 0.00248 2.63996 R16 2.05290 -0.00080 -0.00125 -0.00363 -0.00488 2.04801 R17 2.63722 -0.00004 0.00134 -0.00060 0.00080 2.63803 R18 2.85244 0.00445 0.00338 0.01995 0.02333 2.87577 R19 2.62697 -0.00012 0.00022 -0.00071 -0.00048 2.62648 R20 2.04404 0.00024 0.00195 0.00285 0.00480 2.04884 R21 2.05049 -0.00011 -0.00043 -0.00113 -0.00156 2.04893 R22 2.92915 -0.00006 0.00387 -0.00040 0.00347 2.93262 R23 2.86886 0.00015 0.00225 -0.00076 0.00148 2.87034 R24 2.06077 0.00037 -0.00476 -0.00272 -0.00748 2.05329 R25 2.06322 0.00000 0.00136 0.00163 0.00298 2.06620 R26 2.06226 -0.00034 -0.00115 -0.00293 -0.00407 2.05818 R27 2.06473 -0.00126 0.00016 -0.00402 -0.00386 2.06087 R28 2.56203 0.00183 -0.00172 0.00394 0.00222 2.56426 R29 2.27657 -0.00046 0.00030 -0.00329 -0.00299 2.27357 R30 1.83365 0.00038 0.00050 -0.00046 0.00004 1.83368 R31 2.06502 -0.00070 0.00065 -0.00177 -0.00111 2.06391 R32 2.06918 -0.00005 -0.00005 -0.00046 -0.00051 2.06867 R33 2.06545 -0.00002 -0.00035 -0.00042 -0.00077 2.06468 A1 1.93907 0.00021 -0.00052 0.00117 0.00065 1.93972 A2 1.93750 -0.00015 -0.00092 -0.00183 -0.00275 1.93475 A3 1.94671 -0.00021 0.00188 -0.00263 -0.00075 1.94595 A4 1.87636 0.00002 0.00030 0.00183 0.00213 1.87849 A5 1.88279 -0.00002 -0.00023 0.00027 0.00004 1.88283 A6 1.87846 0.00016 -0.00054 0.00141 0.00087 1.87933 A7 1.92464 0.00009 -0.00220 0.00409 0.00189 1.92654 A8 1.94442 -0.00127 0.00594 -0.00160 0.00433 1.94875 A9 1.87250 0.00059 0.00267 0.01183 0.01453 1.88703 A10 1.94334 0.00122 -0.00125 0.00296 0.00167 1.94501 A11 1.89381 -0.00073 -0.00283 -0.01214 -0.01500 1.87881 A12 1.88253 0.00010 -0.00240 -0.00540 -0.00790 1.87463 A13 2.03011 -0.00021 -0.02013 -0.02909 -0.04950 1.98061 A14 1.89818 0.00004 -0.00054 0.00048 -0.00027 1.89791 A15 1.89495 -0.00049 0.00470 -0.00217 0.00259 1.89754 A16 1.89680 -0.00014 0.00464 0.00719 0.01121 1.90801 A17 1.89485 0.00051 0.00771 0.00874 0.01612 1.91097 A18 1.83963 0.00034 0.00630 0.01961 0.02563 1.86526 A19 2.12820 -0.00074 -0.01856 -0.02379 -0.04293 2.08527 A20 2.10308 0.00114 0.01388 0.02230 0.03556 2.13864 A21 2.05095 -0.00039 0.00479 0.00389 0.00822 2.05917 A22 2.11012 0.00055 -0.00114 0.00207 0.00108 2.11120 A23 2.09647 -0.00044 -0.00389 -0.00718 -0.01115 2.08532 A24 2.07658 -0.00011 0.00502 0.00515 0.01008 2.08666 A25 2.11705 0.00003 -0.00204 -0.00461 -0.00634 2.11071 A26 2.08582 -0.00063 0.00308 0.00092 0.00381 2.08964 A27 2.08031 0.00060 -0.00102 0.00370 0.00251 2.08282 A28 2.06170 -0.00107 0.00164 0.00024 0.00096 2.06266 A29 2.07157 0.00276 0.01922 0.03229 0.05000 2.12157 A30 2.14674 -0.00163 -0.02030 -0.02606 -0.04782 2.09892 A31 2.09984 0.00113 0.00056 0.00569 0.00653 2.10637 A32 2.09014 -0.00017 -0.00009 0.00028 0.00003 2.09017 A33 2.09297 -0.00096 -0.00053 -0.00606 -0.00671 2.08627 A34 2.12669 -0.00025 -0.00374 -0.00717 -0.01074 2.11595 A35 2.07901 0.00011 0.00030 0.00158 0.00179 2.08080 A36 2.07749 0.00014 0.00344 0.00559 0.00895 2.08643 A37 1.93729 0.00338 0.00487 0.02476 0.02752 1.96481 A38 2.00078 -0.00175 -0.01849 -0.05000 -0.06831 1.93247 A39 1.89176 -0.00067 0.00350 0.00739 0.01059 1.90235 A40 1.90477 -0.00220 -0.00099 -0.02492 -0.02622 1.87855 A41 1.86372 0.00036 0.00192 0.02424 0.02577 1.88949 A42 1.85898 0.00093 0.01093 0.02414 0.03554 1.89452 A43 1.94347 -0.00026 0.00153 -0.00510 -0.00357 1.93989 A44 1.93440 0.00005 0.00107 0.00289 0.00392 1.93832 A45 1.89667 0.00118 -0.00240 0.00760 0.00516 1.90184 A46 1.90147 -0.00023 -0.00123 -0.00750 -0.00872 1.89275 A47 1.89924 -0.00053 -0.00170 -0.00557 -0.00727 1.89197 A48 1.88744 -0.00022 0.00273 0.00798 0.01064 1.89808 A49 1.93954 0.00060 0.00922 0.01275 0.02131 1.96085 A50 2.21815 -0.00166 -0.01402 -0.02503 -0.03965 2.17850 A51 2.12517 0.00105 0.00451 0.01139 0.01517 2.14034 A52 1.86048 0.00030 0.00021 0.00302 0.00323 1.86370 A53 1.94452 0.00042 -0.00268 -0.00400 -0.00670 1.93781 A54 1.93299 -0.00005 0.00096 0.00139 0.00236 1.93535 A55 1.94183 -0.00046 -0.00120 -0.00470 -0.00592 1.93591 A56 1.88093 -0.00013 0.00193 0.00309 0.00503 1.88596 A57 1.88354 0.00003 0.00083 0.00129 0.00209 1.88562 A58 1.87732 0.00020 0.00036 0.00340 0.00376 1.88108 D1 3.14038 -0.00048 -0.00132 -0.02000 -0.02132 3.11906 D2 -0.97570 0.00025 -0.00029 -0.01435 -0.01466 -0.99036 D3 1.08102 0.00001 0.00172 -0.01460 -0.01286 1.06816 D4 -1.05576 -0.00041 -0.00189 -0.01814 -0.02004 -1.07579 D5 1.11135 0.00032 -0.00087 -0.01249 -0.01338 1.09797 D6 -3.11512 0.00008 0.00114 -0.01274 -0.01158 -3.12669 D7 1.03902 -0.00045 -0.00195 -0.01935 -0.02130 1.01772 D8 -3.07705 0.00028 -0.00092 -0.01371 -0.01465 -3.09170 D9 -1.02033 0.00004 0.00109 -0.01395 -0.01284 -1.03318 D10 -3.03541 -0.00010 -0.02919 -0.09324 -0.12248 3.12529 D11 -0.88786 -0.00041 -0.03833 -0.10443 -0.14261 -1.03047 D12 1.10542 -0.00024 -0.02877 -0.08222 -0.11108 0.99435 D13 1.08004 0.00061 -0.03436 -0.09625 -0.13065 0.94938 D14 -3.05560 0.00030 -0.04350 -0.10744 -0.15078 3.07680 D15 -1.06231 0.00047 -0.03394 -0.08523 -0.11925 -1.18156 D16 -0.98922 0.00022 -0.02888 -0.08377 -0.11272 -1.10194 D17 1.15834 -0.00008 -0.03802 -0.09496 -0.13285 1.02548 D18 -3.13156 0.00009 -0.02846 -0.07275 -0.10131 3.05031 D19 -3.12978 -0.00011 -0.00562 -0.04267 -0.04829 3.10512 D20 -1.03637 -0.00003 -0.00431 -0.04049 -0.04482 -1.08118 D21 1.05071 -0.00012 -0.00401 -0.03837 -0.04241 1.00830 D22 -0.97326 -0.00003 -0.00506 -0.03636 -0.04141 -1.01467 D23 1.12015 0.00004 -0.00375 -0.03418 -0.03794 1.08222 D24 -3.07595 -0.00004 -0.00346 -0.03206 -0.03554 -3.11149 D25 1.10275 -0.00016 -0.01077 -0.05284 -0.06357 1.03918 D26 -3.08702 -0.00008 -0.00946 -0.05066 -0.06010 3.13606 D27 -0.99994 -0.00017 -0.00916 -0.04854 -0.05770 -1.05764 D28 0.91967 0.00037 0.22091 0.34210 0.56322 1.48289 D29 -2.26985 0.00065 0.22396 0.40286 0.62672 -1.64313 D30 -1.22860 0.00058 0.23264 0.35675 0.58970 -0.63890 D31 1.86506 0.00086 0.23569 0.41751 0.65321 2.51827 D32 3.06207 -0.00002 0.21896 0.32538 0.54428 -2.67684 D33 -0.12745 0.00026 0.22201 0.38614 0.60779 0.48033 D34 3.09053 0.00056 0.00560 0.06533 0.06939 -3.12327 D35 -0.04468 0.00054 0.00681 0.05763 0.06371 0.01902 D36 -0.00450 0.00025 0.00236 0.00580 0.00796 0.00345 D37 -3.13971 0.00022 0.00357 -0.00190 0.00227 -3.13744 D38 -3.09380 -0.00048 -0.00500 -0.06280 -0.06950 3.11988 D39 0.04979 -0.00046 -0.00314 -0.06317 -0.06728 -0.01750 D40 0.00193 -0.00022 -0.00278 -0.00545 -0.00829 -0.00635 D41 -3.13766 -0.00020 -0.00092 -0.00581 -0.00607 3.13945 D42 0.00168 -0.00006 0.00315 0.00860 0.01204 0.01372 D43 3.14016 0.00012 0.00716 0.01384 0.02203 -3.12100 D44 3.13696 -0.00003 0.00192 0.01617 0.01766 -3.12857 D45 -0.00775 0.00014 0.00594 0.02141 0.02764 0.01990 D46 0.00379 -0.00017 -0.00814 -0.02301 -0.03119 -0.02740 D47 3.06245 0.00057 -0.00228 0.06005 0.06060 3.12305 D48 -3.13470 -0.00034 -0.01216 -0.02822 -0.04114 3.10735 D49 -0.07604 0.00040 -0.00630 0.05484 0.05065 -0.02539 D50 -0.00631 0.00019 0.00765 0.02315 0.03078 0.02446 D51 -3.12480 0.00020 0.01055 0.02761 0.03736 -3.08744 D52 -3.06115 -0.00081 -0.00075 -0.06676 -0.06472 -3.12587 D53 0.10354 -0.00079 0.00215 -0.06230 -0.05813 0.04541 D54 -1.87860 -0.00154 -0.23687 -0.14626 -0.38320 -2.26179 D55 2.23662 0.00002 -0.22502 -0.09411 -0.31892 1.91770 D56 0.16293 0.00042 -0.22974 -0.09836 -0.32803 -0.16510 D57 1.17578 -0.00072 -0.22933 -0.05740 -0.28694 0.88884 D58 -0.99219 0.00085 -0.21748 -0.00525 -0.22266 -1.21485 D59 -3.06588 0.00124 -0.22220 -0.00950 -0.23177 2.98553 D60 0.00353 0.00000 -0.00230 -0.00928 -0.01140 -0.00786 D61 -3.14005 -0.00002 -0.00416 -0.00892 -0.01363 3.12950 D62 3.12199 0.00000 -0.00519 -0.01367 -0.01788 3.10411 D63 -0.02160 -0.00002 -0.00705 -0.01331 -0.02011 -0.04171 D64 3.06736 0.00104 0.01371 0.03360 0.04777 3.11513 D65 -1.09612 0.00061 0.01394 0.02255 0.03693 -1.05919 D66 0.97563 0.00110 0.01643 0.03873 0.05564 1.03126 D67 -0.99426 -0.00041 -0.00748 -0.03173 -0.03939 -1.03365 D68 1.12545 -0.00084 -0.00725 -0.04278 -0.05023 1.07521 D69 -3.08599 -0.00035 -0.00476 -0.02661 -0.03153 -3.11752 D70 1.00873 -0.00021 0.00577 -0.00319 0.00230 1.01103 D71 3.12844 -0.00065 0.00599 -0.01424 -0.00854 3.11989 D72 -1.08300 -0.00016 0.00849 0.00194 0.01016 -1.07284 D73 -2.45955 0.00075 0.15039 0.23272 0.38460 -2.07495 D74 0.70955 0.00134 0.17510 0.26929 0.44521 1.15477 D75 1.63852 -0.00066 0.15877 0.25726 0.41544 2.05396 D76 -1.47556 -0.00008 0.18348 0.29384 0.47606 -0.99950 D77 -0.36753 -0.00049 0.15138 0.22861 0.38009 0.01256 D78 2.80157 0.00009 0.17608 0.26519 0.44070 -3.04091 D79 -3.07341 -0.00017 0.03367 -0.22710 -0.19245 3.01732 D80 0.04238 -0.00077 0.01050 -0.26208 -0.25255 -0.21017 Item Value Threshold Converged? Maximum Force 0.004449 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 1.199824 0.001800 NO RMS Displacement 0.344773 0.001200 NO Predicted change in Energy=-1.964916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096447 -0.035179 0.053694 2 6 0 -0.076025 0.186173 1.569783 3 6 0 1.170645 -0.481187 2.194613 4 6 0 1.272244 -0.286390 3.687898 5 6 0 0.595710 -1.158053 4.541489 6 6 0 0.650242 -0.994227 5.920895 7 6 0 1.370966 0.057879 6.491204 8 6 0 2.062637 0.921088 5.639598 9 6 0 2.008303 0.751780 4.261144 10 1 0 2.543588 1.439863 3.616472 11 1 0 2.670991 1.715592 6.056911 12 6 0 1.420670 0.264519 7.998080 13 6 0 1.080160 1.721122 8.411218 14 1 0 1.096557 1.836881 9.498335 15 1 0 1.788658 2.426322 7.978830 16 1 0 0.079323 1.966132 8.053969 17 6 0 2.803281 -0.055947 8.539194 18 8 0 2.783049 -1.073701 9.436451 19 1 0 3.707690 -1.285475 9.640797 20 8 0 3.800644 0.568723 8.289073 21 1 0 0.702207 -0.400022 8.470092 22 1 0 0.132674 -1.694473 6.566123 23 1 0 0.018366 -1.977244 4.121368 24 1 0 1.146016 -1.554233 1.969513 25 1 0 2.064825 -0.075993 1.712005 26 6 0 -0.151750 1.675201 1.925048 27 1 0 -0.173624 1.819237 3.007460 28 1 0 0.713605 2.215621 1.528240 29 1 0 -1.051270 2.131266 1.504814 30 1 0 -0.961749 -0.298430 1.997054 31 1 0 -0.985242 0.412476 -0.398010 32 1 0 0.779978 0.419570 -0.418229 33 1 0 -0.093047 -1.099652 -0.195838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532299 0.000000 3 C 2.527445 1.545952 0.000000 4 C 3.891511 2.554908 1.509360 0.000000 5 C 4.677631 3.330046 2.509288 1.395032 0.000000 6 C 5.991775 4.566507 3.797263 2.423674 1.390170 7 C 6.603294 5.131338 4.334907 2.826091 2.425057 8 C 6.064521 4.655896 3.824911 2.427314 2.771379 9 C 4.769897 3.450762 2.548025 1.395776 2.391960 10 H 4.673213 3.552893 2.756282 2.145080 3.376249 11 H 6.838313 5.479009 4.689800 3.402447 3.855014 12 C 8.093499 6.600700 5.856520 4.347781 3.827831 13 C 8.620742 7.106199 6.595796 5.135830 4.847591 14 H 9.702015 8.183014 7.663112 6.188725 5.812985 15 H 8.510017 7.040682 6.503285 5.102704 5.107463 16 H 8.248669 6.725850 6.443013 5.055640 4.729133 17 C 8.967305 7.544648 6.565061 5.092371 4.697834 18 O 9.869456 8.464399 7.442791 5.995686 5.362109 19 H 10.389766 9.034574 7.907537 6.508961 5.975249 20 O 9.130908 7.766838 6.720242 5.319289 5.224724 21 H 8.462075 6.968754 6.293462 4.817388 4.002483 22 H 6.724395 5.342639 4.653982 3.400808 2.145062 23 H 4.508966 3.346621 2.697836 2.149208 1.086693 24 H 2.742554 2.163835 1.096679 2.139208 2.659861 25 H 2.724474 2.161527 1.093916 2.139301 3.366770 26 C 2.535827 1.532694 2.543895 2.997205 3.928331 27 H 3.488488 2.177921 2.785629 2.643330 3.436477 28 H 2.810084 2.178051 2.815264 3.352053 4.524959 29 H 2.776854 2.176859 3.498234 4.001204 4.770069 30 H 2.143524 1.096315 2.149310 2.801753 3.104638 31 H 1.092880 2.179472 3.488291 4.720095 5.418913 32 H 1.094362 2.177018 2.791223 4.195352 5.207845 33 H 1.093335 2.184274 2.773747 4.196287 4.787491 6 7 8 9 10 6 C 0.000000 7 C 1.397005 0.000000 8 C 2.396334 1.395984 0.000000 9 C 2.765437 2.420922 1.389875 0.000000 10 H 3.849665 3.398383 2.143241 1.084247 0.000000 11 H 3.383053 2.150974 1.084197 2.143098 2.459269 12 C 2.548077 1.521790 2.530937 3.814109 4.673422 13 C 3.709401 2.556834 3.047489 4.361672 5.020988 14 H 4.583933 3.504709 4.081891 5.425578 6.070242 15 H 4.151053 2.827900 2.795139 4.083323 4.535768 16 H 3.693194 2.784243 3.294668 4.425058 5.103033 17 C 3.517304 2.501748 3.148143 4.425621 5.151513 18 O 4.112702 3.456723 4.349054 5.542239 6.344093 19 H 4.823949 4.145457 4.856410 5.998249 6.713800 20 O 4.239824 3.065392 3.188189 4.412506 4.916532 21 H 2.618050 2.138436 3.407021 4.554973 5.507585 22 H 1.083762 2.147025 3.379994 3.849034 4.933256 23 H 2.145667 3.404024 3.858030 3.380379 4.278819 24 H 4.021545 4.805747 4.520723 3.363452 3.691923 25 H 4.534199 4.831160 4.052180 2.680767 2.480731 26 C 4.871943 5.077812 4.389769 3.312987 3.190791 27 H 4.133090 4.198168 3.568709 2.733495 2.810349 28 H 5.440824 5.451513 4.516522 3.359739 2.882941 29 H 5.671475 5.918636 5.315768 4.342963 4.226126 30 H 4.298741 5.076012 4.888994 3.879466 4.234568 31 H 6.676989 7.289631 6.782401 5.548347 5.442814 32 H 6.496164 6.944087 6.212407 4.849297 4.519970 33 H 6.162631 6.942604 6.540847 5.263854 5.285327 11 12 13 14 15 11 H 0.000000 12 C 2.727096 0.000000 13 C 2.841397 1.551877 0.000000 14 H 3.786417 2.197302 1.093386 0.000000 15 H 2.231014 2.192984 1.089144 1.770689 0.000000 16 H 3.281426 2.167446 1.090565 1.771345 1.771792 17 C 3.052471 1.518919 2.478608 2.723170 2.739549 18 O 4.383379 2.390778 3.429574 3.364458 3.919647 19 H 4.788047 3.214259 4.177967 4.072766 4.496916 20 O 2.752085 2.416917 2.957021 3.222208 2.755905 21 H 3.765021 1.086554 2.155358 2.493297 3.067562 22 H 4.281460 2.747196 3.996048 4.690138 4.660362 23 H 4.941638 4.692639 5.762650 6.679956 6.115991 24 H 5.451984 6.302930 7.226884 8.257437 7.236692 25 H 4.738715 6.328162 7.005615 8.076111 6.753588 26 C 5.004177 6.429949 6.602280 7.677179 6.401378 27 H 4.171538 5.464907 5.548170 6.614010 5.378998 28 H 4.958856 6.794526 6.910447 7.988273 6.542954 29 H 5.894879 7.194285 7.239449 8.282282 7.075672 30 H 5.808229 6.481138 7.027765 8.066312 7.125353 31 H 7.532075 8.735252 9.142260 10.212759 9.051052 32 H 6.868991 8.442084 8.929909 10.022336 8.692243 33 H 7.393401 8.443494 9.133159 10.198793 9.099369 16 17 18 19 20 16 H 0.000000 17 C 3.426980 0.000000 18 O 4.296741 1.356946 0.000000 19 H 5.124063 1.882346 0.970343 0.000000 20 O 3.981991 1.203123 2.247116 2.296486 0.000000 21 H 2.481900 2.130181 2.391150 3.344773 3.251391 22 H 3.951780 3.702690 3.955835 4.733037 4.641617 23 H 5.569496 5.564559 6.058875 6.674860 6.177163 24 H 7.109952 6.939171 7.659371 8.092157 7.175712 25 H 6.952195 6.867039 7.821658 8.187039 6.832756 26 C 6.140172 7.448221 8.520017 9.121056 7.572749 27 H 5.054979 6.555787 7.644798 8.288848 6.727111 28 H 6.561227 7.660303 8.811473 9.329299 7.612552 29 H 6.648078 8.314082 9.374683 10.025769 8.485799 30 H 6.549679 7.552075 8.364758 9.011366 7.938630 31 H 8.659278 9.718329 10.636041 11.210901 9.919402 32 H 8.640655 9.195395 10.166458 10.614268 9.217580 33 H 8.802731 9.261685 10.052542 10.547015 9.483566 21 22 23 24 25 21 H 0.000000 22 H 2.371723 0.000000 23 H 4.676181 2.463707 0.000000 24 H 6.617152 4.709072 2.465971 0.000000 25 H 6.901700 5.469474 3.688873 1.759465 0.000000 26 C 6.919060 5.742402 4.265339 3.480721 2.832891 27 H 5.960917 5.010395 3.961176 3.768167 3.206362 28 H 7.418290 6.403639 4.978734 3.820145 2.666657 29 H 7.615589 6.454057 4.987017 4.315891 3.824261 30 H 6.684257 4.901335 2.879540 2.453665 3.048095 31 H 9.063711 7.361258 5.209872 3.743711 3.740812 32 H 8.926367 7.325937 5.189673 3.119486 2.536594 33 H 8.730421 6.791825 4.406910 2.535876 3.056821 26 27 28 29 30 26 C 0.000000 27 H 1.092173 0.000000 28 H 1.094692 1.769856 0.000000 29 H 1.092579 1.767928 1.767045 0.000000 30 H 2.134597 2.475192 3.057295 2.480673 0.000000 31 H 2.772324 3.772920 3.138129 2.565022 2.498454 32 H 2.817032 3.821488 2.649329 3.159346 3.063124 33 H 3.493052 4.334458 3.822848 3.774817 2.491060 31 32 33 31 H 0.000000 32 H 1.765350 0.000000 33 H 1.767319 1.766257 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 5.354423 -0.294906 0.104118 2 6 0 3.902753 -0.010043 -0.295190 3 6 0 2.929355 -0.765739 0.638293 4 6 0 1.475206 -0.516070 0.320041 5 6 0 0.846629 -1.280433 -0.663195 6 6 0 -0.485272 -1.062059 -0.996248 7 6 0 -1.227839 -0.059849 -0.367129 8 6 0 -0.605734 0.694743 0.629037 9 6 0 0.725123 0.470940 0.961428 10 1 0 1.193103 1.075486 1.730266 11 1 0 -1.172594 1.444834 1.168959 12 6 0 -2.679532 0.207171 -0.737447 13 6 0 -2.953830 1.706476 -1.029285 14 1 0 -3.995868 1.867847 -1.318436 15 1 0 -2.739467 2.320772 -0.155830 16 1 0 -2.314372 2.030377 -1.851180 17 6 0 -3.608141 -0.220287 0.385975 18 8 0 -4.473709 -1.190942 -0.001224 19 1 0 -4.944163 -1.481214 0.796261 20 8 0 -3.654116 0.294247 1.472551 21 1 0 -2.928260 -0.363994 -1.627674 22 1 0 -0.959167 -1.680375 -1.749674 23 1 0 1.406699 -2.058171 -1.175394 24 1 0 3.136806 -1.840338 0.568250 25 1 0 3.132871 -0.469790 1.671563 26 6 0 3.606244 1.493566 -0.314998 27 1 0 2.580362 1.686521 -0.636210 28 1 0 3.738137 1.930526 0.680000 29 1 0 4.278989 2.014859 -1.000124 30 1 0 3.748523 -0.388203 -1.312596 31 1 0 6.053965 0.215609 -0.562518 32 1 0 5.553644 0.052493 1.122574 33 1 0 5.577086 -1.364743 0.068745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6492046 0.2411179 0.2346664 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.7361324550 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= 513 RedAO= T EigKep= 1.21D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 6.71D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.836781 0.547503 -0.002110 -0.005866 Ang= 66.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.905629503 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000323792 0.000216116 0.000429901 2 6 0.000211759 0.001556283 -0.000425920 3 6 -0.000400560 0.001565685 0.000962944 4 6 -0.001013714 -0.005590527 -0.000199092 5 6 0.000413141 0.000321656 0.001926020 6 6 0.000150245 0.002170397 0.003212130 7 6 0.002055575 0.000720651 -0.001100413 8 6 0.000631000 -0.000197378 -0.002246902 9 6 0.000585926 -0.001035639 0.000079977 10 1 0.001099369 -0.000174223 0.000454751 11 1 -0.001277931 -0.000617270 -0.001143623 12 6 -0.000324870 0.006666843 0.000164136 13 6 -0.002157524 -0.004061012 -0.001446372 14 1 0.000377224 -0.000645358 -0.000895224 15 1 -0.000012869 -0.000246452 0.000818124 16 1 -0.000319410 0.000919685 0.000039807 17 6 -0.003793481 0.005156062 0.007491355 18 8 0.001431456 -0.005007755 -0.006550766 19 1 0.000338452 0.002171779 0.003291039 20 8 0.003485573 -0.003710094 -0.002829613 21 1 -0.000331019 -0.002920435 0.000680869 22 1 -0.001216687 -0.000235845 0.000305424 23 1 0.001102918 0.000405884 0.000818611 24 1 0.000531487 0.001695363 -0.000011517 25 1 0.000555899 0.000351488 -0.000779415 26 6 -0.001254591 -0.000487733 -0.001212152 27 1 -0.000448970 0.001166987 -0.001761101 28 1 -0.000086606 0.000496262 0.000076010 29 1 -0.000033943 0.000098357 -0.000405666 30 1 0.000067060 -0.000719451 0.000266051 31 1 -0.000076285 -0.000177560 -0.000084600 32 1 -0.000023804 0.000158690 0.000002197 33 1 0.000058975 -0.000011459 0.000073030 ------------------------------------------------------------------- Cartesian Forces: Max 0.007491355 RMS 0.001982549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009144622 RMS 0.001765495 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 14 DE= 7.13D-04 DEPred=-1.96D-03 R=-3.63D-01 Trust test=-3.63D-01 RLast= 2.03D+00 DXMaxT set to 5.05D-01 ITU= -1 1 1 1 0 -1 0 -1 0 1 1 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51928. Iteration 1 RMS(Cart)= 0.13158377 RMS(Int)= 0.02202726 Iteration 2 RMS(Cart)= 0.07533161 RMS(Int)= 0.00145310 Iteration 3 RMS(Cart)= 0.00231427 RMS(Int)= 0.00013934 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00013934 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89562 -0.00044 -0.00139 0.00000 -0.00139 2.89424 R2 2.06524 0.00002 -0.00001 0.00000 -0.00001 2.06523 R3 2.06804 0.00005 0.00045 0.00000 0.00045 2.06849 R4 2.06610 -0.00001 0.00004 0.00000 0.00004 2.06614 R5 2.92143 0.00376 -0.00784 0.00000 -0.00784 2.91359 R6 2.89637 0.00057 -0.00059 0.00000 -0.00059 2.89578 R7 2.07174 0.00037 -0.00014 0.00000 -0.00014 2.07159 R8 2.85228 0.00216 0.00287 0.00000 0.00287 2.85515 R9 2.07242 -0.00167 0.00143 0.00000 0.00143 2.07385 R10 2.06720 0.00093 0.00195 0.00000 0.00195 2.06915 R11 2.63623 0.00104 0.00039 0.00000 0.00041 2.63664 R12 2.63763 0.00016 0.00162 0.00000 0.00163 2.63927 R13 2.62704 0.00010 0.00010 0.00000 0.00010 2.62714 R14 2.05355 -0.00121 -0.00171 0.00000 -0.00171 2.05185 R15 2.63996 -0.00278 -0.00129 0.00000 -0.00130 2.63865 R16 2.04801 0.00092 0.00253 0.00000 0.00253 2.05055 R17 2.63803 0.00096 -0.00042 0.00000 -0.00044 2.63759 R18 2.87577 0.00049 -0.01211 0.00000 -0.01211 2.86365 R19 2.62648 -0.00033 0.00025 0.00000 0.00025 2.62673 R20 2.04884 -0.00161 -0.00249 0.00000 -0.00249 2.04634 R21 2.04893 0.00016 0.00081 0.00000 0.00081 2.04974 R22 2.93262 -0.00372 -0.00180 0.00000 -0.00180 2.93082 R23 2.87034 0.00212 -0.00077 0.00000 -0.00077 2.86957 R24 2.05329 0.00230 0.00388 0.00000 0.00388 2.05717 R25 2.06620 -0.00095 -0.00155 0.00000 -0.00155 2.06465 R26 2.05818 -0.00050 0.00211 0.00000 0.00211 2.06030 R27 2.06087 0.00049 0.00201 0.00000 0.00201 2.06287 R28 2.56426 -0.00005 -0.00116 0.00000 -0.00116 2.56310 R29 2.27357 0.00155 0.00155 0.00000 0.00155 2.27513 R30 1.83368 0.00054 -0.00002 0.00000 -0.00002 1.83366 R31 2.06391 -0.00158 0.00058 0.00000 0.00058 2.06449 R32 2.06867 0.00015 0.00027 0.00000 0.00027 2.06893 R33 2.06468 0.00022 0.00040 0.00000 0.00040 2.06508 A1 1.93972 0.00018 -0.00034 0.00000 -0.00034 1.93938 A2 1.93475 -0.00006 0.00143 0.00000 0.00143 1.93618 A3 1.94595 -0.00013 0.00039 0.00000 0.00039 1.94634 A4 1.87849 -0.00003 -0.00110 0.00000 -0.00111 1.87738 A5 1.88283 -0.00005 -0.00002 0.00000 -0.00002 1.88281 A6 1.87933 0.00009 -0.00045 0.00000 -0.00045 1.87887 A7 1.92654 -0.00200 -0.00098 0.00000 -0.00098 1.92555 A8 1.94875 -0.00341 -0.00225 0.00000 -0.00224 1.94651 A9 1.88703 0.00124 -0.00755 0.00000 -0.00756 1.87947 A10 1.94501 0.00576 -0.00087 0.00000 -0.00086 1.94415 A11 1.87881 -0.00148 0.00779 0.00000 0.00780 1.88661 A12 1.87463 -0.00011 0.00410 0.00000 0.00412 1.87875 A13 1.98061 0.00914 0.02571 0.00000 0.02577 2.00638 A14 1.89791 -0.00307 0.00014 0.00000 0.00018 1.89809 A15 1.89754 -0.00230 -0.00134 0.00000 -0.00135 1.89619 A16 1.90801 -0.00344 -0.00582 0.00000 -0.00569 1.90232 A17 1.91097 -0.00175 -0.00837 0.00000 -0.00829 1.90268 A18 1.86526 0.00098 -0.01331 0.00000 -0.01325 1.85201 A19 2.08527 0.00401 0.02229 0.00000 0.02245 2.10772 A20 2.13864 -0.00201 -0.01846 0.00000 -0.01832 2.12032 A21 2.05917 -0.00199 -0.00427 0.00000 -0.00415 2.05502 A22 2.11120 0.00121 -0.00056 0.00000 -0.00060 2.11060 A23 2.08532 -0.00024 0.00579 0.00000 0.00581 2.09113 A24 2.08666 -0.00097 -0.00524 0.00000 -0.00522 2.08145 A25 2.11071 0.00025 0.00329 0.00000 0.00322 2.11393 A26 2.08964 -0.00040 -0.00198 0.00000 -0.00194 2.08770 A27 2.08282 0.00015 -0.00130 0.00000 -0.00126 2.08156 A28 2.06266 -0.00046 -0.00050 0.00000 -0.00027 2.06238 A29 2.12157 -0.00721 -0.02596 0.00000 -0.02562 2.09595 A30 2.09892 0.00767 0.02483 0.00000 0.02523 2.12415 A31 2.10637 0.00041 -0.00339 0.00000 -0.00347 2.10290 A32 2.09017 0.00035 -0.00001 0.00000 0.00003 2.09020 A33 2.08627 -0.00076 0.00348 0.00000 0.00352 2.08978 A34 2.11595 0.00059 0.00558 0.00000 0.00554 2.12148 A35 2.08080 0.00036 -0.00093 0.00000 -0.00091 2.07989 A36 2.08643 -0.00095 -0.00465 0.00000 -0.00463 2.08181 A37 1.96481 0.00092 -0.01429 0.00000 -0.01380 1.95101 A38 1.93247 -0.00091 0.03547 0.00000 0.03544 1.96791 A39 1.90235 -0.00085 -0.00550 0.00000 -0.00542 1.89692 A40 1.87855 0.00224 0.01362 0.00000 0.01369 1.89224 A41 1.88949 -0.00032 -0.01338 0.00000 -0.01329 1.87619 A42 1.89452 -0.00113 -0.01845 0.00000 -0.01857 1.87595 A43 1.93989 -0.00128 0.00186 0.00000 0.00186 1.94175 A44 1.93832 0.00018 -0.00204 0.00000 -0.00203 1.93630 A45 1.90184 0.00149 -0.00268 0.00000 -0.00267 1.89916 A46 1.89275 0.00003 0.00453 0.00000 0.00453 1.89728 A47 1.89197 -0.00001 0.00377 0.00000 0.00377 1.89574 A48 1.89808 -0.00041 -0.00552 0.00000 -0.00551 1.89257 A49 1.96085 -0.00015 -0.01107 0.00000 -0.01092 1.94992 A50 2.17850 0.00278 0.02059 0.00000 0.02072 2.19922 A51 2.14034 -0.00233 -0.00788 0.00000 -0.00773 2.13261 A52 1.86370 0.00074 -0.00168 0.00000 -0.00168 1.86203 A53 1.93781 0.00207 0.00348 0.00000 0.00349 1.94130 A54 1.93535 0.00039 -0.00123 0.00000 -0.00123 1.93412 A55 1.93591 -0.00069 0.00307 0.00000 0.00308 1.93899 A56 1.88596 -0.00089 -0.00261 0.00000 -0.00261 1.88335 A57 1.88562 -0.00071 -0.00108 0.00000 -0.00107 1.88455 A58 1.88108 -0.00027 -0.00195 0.00000 -0.00196 1.87912 D1 3.11906 -0.00201 0.01107 0.00000 0.01107 3.13013 D2 -0.99036 0.00152 0.00761 0.00000 0.00762 -0.98274 D3 1.06816 0.00017 0.00668 0.00000 0.00667 1.07484 D4 -1.07579 -0.00196 0.01040 0.00000 0.01041 -1.06539 D5 1.09797 0.00156 0.00695 0.00000 0.00695 1.10492 D6 -3.12669 0.00021 0.00601 0.00000 0.00601 -3.12069 D7 1.01772 -0.00198 0.01106 0.00000 0.01106 1.02878 D8 -3.09170 0.00155 0.00761 0.00000 0.00761 -3.08409 D9 -1.03318 0.00020 0.00667 0.00000 0.00667 -1.02651 D10 3.12529 0.00117 0.06360 0.00000 0.06361 -3.09429 D11 -1.03047 0.00068 0.07406 0.00000 0.07402 -0.95645 D12 0.99435 -0.00108 0.05768 0.00000 0.05770 1.05205 D13 0.94938 0.00289 0.06785 0.00000 0.06785 1.01723 D14 3.07680 0.00240 0.07830 0.00000 0.07827 -3.12811 D15 -1.18156 0.00065 0.06192 0.00000 0.06194 -1.11962 D16 -1.10194 0.00068 0.05853 0.00000 0.05855 -1.04339 D17 1.02548 0.00019 0.06899 0.00000 0.06896 1.09445 D18 3.05031 -0.00156 0.05261 0.00000 0.05264 3.10294 D19 3.10512 -0.00020 0.02507 0.00000 0.02507 3.13020 D20 -1.08118 0.00032 0.02327 0.00000 0.02328 -1.05791 D21 1.00830 -0.00022 0.02203 0.00000 0.02203 1.03033 D22 -1.01467 -0.00105 0.02150 0.00000 0.02150 -0.99316 D23 1.08222 -0.00054 0.01970 0.00000 0.01970 1.10192 D24 -3.11149 -0.00108 0.01845 0.00000 0.01846 -3.09303 D25 1.03918 0.00031 0.03301 0.00000 0.03300 1.07219 D26 3.13606 0.00083 0.03121 0.00000 0.03121 -3.11592 D27 -1.05764 0.00029 0.02996 0.00000 0.02996 -1.02768 D28 1.48289 -0.00123 -0.29247 0.00000 -0.29251 1.19037 D29 -1.64313 -0.00160 -0.32545 0.00000 -0.32543 -1.96856 D30 -0.63890 -0.00100 -0.30622 0.00000 -0.30629 -0.94519 D31 2.51827 -0.00137 -0.33920 0.00000 -0.33920 2.17907 D32 -2.67684 0.00079 -0.28264 0.00000 -0.28262 -2.95946 D33 0.48033 0.00043 -0.31561 0.00000 -0.31554 0.16480 D34 -3.12327 0.00008 -0.03603 0.00000 -0.03566 3.12426 D35 0.01902 0.00005 -0.03308 0.00000 -0.03290 -0.01388 D36 0.00345 0.00042 -0.00413 0.00000 -0.00408 -0.00063 D37 -3.13744 0.00039 -0.00118 0.00000 -0.00133 -3.13877 D38 3.11988 0.00007 0.03609 0.00000 0.03650 -3.12680 D39 -0.01750 -0.00018 0.03494 0.00000 0.03518 0.01768 D40 -0.00635 -0.00034 0.00430 0.00000 0.00432 -0.00204 D41 3.13945 -0.00059 0.00315 0.00000 0.00299 -3.14074 D42 0.01372 -0.00042 -0.00625 0.00000 -0.00633 0.00740 D43 -3.12100 -0.00043 -0.01144 0.00000 -0.01169 -3.13269 D44 -3.12857 -0.00039 -0.00917 0.00000 -0.00906 -3.13763 D45 0.01990 -0.00039 -0.01435 0.00000 -0.01443 0.00547 D46 -0.02740 0.00034 0.01620 0.00000 0.01621 -0.01119 D47 3.12305 0.00034 -0.03147 0.00000 -0.03216 3.09090 D48 3.10735 0.00035 0.02136 0.00000 0.02155 3.12890 D49 -0.02539 0.00035 -0.02630 0.00000 -0.02681 -0.05220 D50 0.02446 -0.00026 -0.01598 0.00000 -0.01598 0.00848 D51 -3.08744 -0.00019 -0.01940 0.00000 -0.01921 -3.10665 D52 -3.12587 -0.00034 0.03361 0.00000 0.03294 -3.09293 D53 0.04541 -0.00027 0.03019 0.00000 0.02971 0.07512 D54 -2.26179 0.00161 0.19899 0.00000 0.19902 -2.06277 D55 1.91770 -0.00125 0.16561 0.00000 0.16556 2.08326 D56 -0.16510 0.00122 0.17034 0.00000 0.17034 0.00524 D57 0.88884 0.00165 0.14900 0.00000 0.14905 1.03789 D58 -1.21485 -0.00120 0.11562 0.00000 0.11559 -1.09927 D59 2.98553 0.00127 0.12035 0.00000 0.12036 3.10589 D60 -0.00786 0.00028 0.00592 0.00000 0.00588 -0.00199 D61 3.12950 0.00054 0.00708 0.00000 0.00721 3.13672 D62 3.10411 0.00023 0.00928 0.00000 0.00905 3.11316 D63 -0.04171 0.00049 0.01044 0.00000 0.01039 -0.03133 D64 3.11513 -0.00040 -0.02481 0.00000 -0.02492 3.09021 D65 -1.05919 -0.00112 -0.01918 0.00000 -0.01929 -1.07848 D66 1.03126 -0.00055 -0.02889 0.00000 -0.02901 1.00226 D67 -1.03365 0.00060 0.02045 0.00000 0.02050 -1.01315 D68 1.07521 -0.00012 0.02609 0.00000 0.02613 1.10135 D69 -3.11752 0.00044 0.01637 0.00000 0.01641 -3.10111 D70 1.01103 0.00030 -0.00120 0.00000 -0.00113 1.00990 D71 3.11989 -0.00042 0.00444 0.00000 0.00451 3.12440 D72 -1.07284 0.00014 -0.00528 0.00000 -0.00521 -1.07805 D73 -2.07495 0.00358 -0.19972 0.00000 -0.20006 -2.27501 D74 1.15477 -0.00001 -0.23119 0.00000 -0.23140 0.92337 D75 2.05396 0.00152 -0.21573 0.00000 -0.21558 1.83838 D76 -0.99950 -0.00207 -0.24721 0.00000 -0.24692 -1.24642 D77 0.01256 0.00129 -0.19737 0.00000 -0.19739 -0.18483 D78 -3.04091 -0.00231 -0.22885 0.00000 -0.22873 3.01355 D79 3.01732 0.00152 0.09994 0.00000 0.09973 3.11705 D80 -0.21017 0.00532 0.13114 0.00000 0.13135 -0.07882 Item Value Threshold Converged? Maximum Force 0.009145 0.000450 NO RMS Force 0.001765 0.000300 NO Maximum Displacement 0.598776 0.001800 NO RMS Displacement 0.180132 0.001200 NO Predicted change in Energy=-1.583336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089280 -0.107048 0.029507 2 6 0 -0.098300 0.151611 1.539045 3 6 0 1.221322 -0.331797 2.173142 4 6 0 1.298409 -0.184775 3.674874 5 6 0 0.493345 -0.960004 4.510105 6 6 0 0.576076 -0.842158 5.892850 7 6 0 1.459471 0.060256 6.488633 8 6 0 2.270452 0.834554 5.657430 9 6 0 2.186101 0.710671 4.275526 10 1 0 2.822388 1.325382 3.647999 11 1 0 2.987850 1.519139 6.092526 12 6 0 1.483925 0.216877 7.995700 13 6 0 1.106036 1.656712 8.430945 14 1 0 1.075868 1.746381 9.519407 15 1 0 1.820018 2.382018 8.040005 16 1 0 0.117841 1.896567 8.033972 17 6 0 2.833433 -0.128454 8.600225 18 8 0 2.711420 -0.987041 9.643099 19 1 0 3.610455 -1.174188 9.956562 20 8 0 3.896272 0.327860 8.266105 21 1 0 0.748916 -0.459454 8.428604 22 1 0 -0.054250 -1.461577 6.522501 23 1 0 -0.206901 -1.668976 4.078880 24 1 0 1.374230 -1.385967 1.909124 25 1 0 2.050884 0.218941 1.717706 26 6 0 -0.362482 1.627602 1.855045 27 1 0 -0.379288 1.804497 2.932976 28 1 0 0.416083 2.263703 1.421605 29 1 0 -1.322099 1.951976 1.445034 30 1 0 -0.918357 -0.432881 1.972195 31 1 0 -1.024343 0.220526 -0.431714 32 1 0 0.726930 0.437463 -0.455731 33 1 0 0.041448 -1.169177 -0.194592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531566 0.000000 3 C 2.522570 1.541805 0.000000 4 C 3.901337 2.574047 1.510880 0.000000 5 C 4.598125 3.226907 2.527052 1.395249 0.000000 6 C 5.946586 4.516412 3.809599 2.423497 1.390222 7 C 6.644316 5.189742 4.339803 2.828997 2.426706 8 C 6.174826 4.799843 3.821166 2.431960 2.773969 9 C 4.886175 3.608235 2.537234 1.396640 2.389897 10 H 4.860365 3.788910 2.735846 2.145649 3.375005 11 H 6.990952 5.668213 4.680615 3.406255 3.856522 12 C 8.126508 6.648014 5.854245 4.343418 3.809944 13 C 8.667398 7.156398 6.567157 5.103753 4.753480 14 H 9.739147 8.222417 7.635941 6.159339 5.723369 15 H 8.602846 7.135624 6.491788 5.090665 5.038786 16 H 8.254020 6.728720 6.366523 4.972672 4.551773 17 C 9.055381 7.650735 6.629302 5.159317 4.785035 18 O 10.051839 8.652557 7.645260 6.185462 5.591799 19 H 10.647688 9.293395 8.185304 6.766394 6.279024 20 O 9.160531 7.825663 6.686906 5.300103 5.229344 21 H 8.448171 6.968299 6.274573 4.793259 3.958598 22 H 6.632869 5.238239 4.671232 3.401306 2.145034 23 H 4.341760 3.126835 2.731247 2.152216 1.085791 24 H 2.703786 2.160891 1.097435 2.136934 2.778940 25 H 2.745285 2.157648 1.094946 2.135349 3.407834 26 C 2.533030 1.532382 2.539461 3.058602 3.804929 27 H 3.488301 2.180374 2.775437 2.705972 3.300195 28 H 2.795316 2.176996 2.819545 3.442494 4.465097 29 H 2.786241 2.178953 3.494960 4.050303 4.601101 30 H 2.137188 1.096241 2.151470 2.806194 2.951567 31 H 1.092873 2.178576 3.483295 4.735347 5.302698 32 H 1.094599 2.177578 2.783371 4.216120 5.164011 33 H 1.093356 2.183921 2.774792 4.185901 4.730977 6 7 8 9 10 6 C 0.000000 7 C 1.396315 0.000000 8 C 2.395349 1.395753 0.000000 9 C 2.760289 2.418445 1.390007 0.000000 10 H 3.844932 3.395186 2.140878 1.084675 0.000000 11 H 3.381161 2.149694 1.082878 2.144274 2.457770 12 C 2.523435 1.515381 2.543159 3.817929 4.682176 13 C 3.600991 2.538929 3.118364 4.396480 5.092369 14 H 4.483552 3.489378 4.144072 5.459267 6.140115 15 H 4.068535 2.815551 2.876491 4.135060 4.627196 16 H 3.506423 2.749561 3.377805 4.450839 5.184361 17 C 3.596513 2.526302 3.147121 4.452661 5.161231 18 O 4.317991 3.551741 4.404341 5.654116 6.426573 19 H 5.082464 4.263462 4.930840 6.152694 6.831315 20 O 4.245584 3.028039 3.115320 4.358435 4.845120 21 H 2.570288 2.130369 3.415982 4.547829 5.508095 22 H 1.085104 2.146735 3.380060 3.845351 4.930005 23 H 2.141768 3.402051 3.859632 3.380510 4.281172 24 H 4.099129 4.803201 4.447890 3.264182 3.531609 25 H 4.553331 4.810062 3.993571 2.608165 2.354880 26 C 4.825400 5.219792 4.692483 3.632460 3.667345 27 H 4.083915 4.366475 3.922316 3.095176 3.315348 28 H 5.446468 5.623043 4.839769 3.699965 3.409924 29 H 5.585099 6.062477 5.647950 4.675467 4.735234 30 H 4.215730 5.127911 5.035460 4.031216 4.460155 31 H 6.609898 7.354333 6.950566 5.718854 5.715076 32 H 6.478015 6.993075 6.317506 4.958691 4.692541 33 H 6.119618 6.941743 6.574919 5.302388 5.359287 11 12 13 14 15 11 H 0.000000 12 C 2.753134 0.000000 13 C 3.004722 1.550923 0.000000 14 H 3.930754 2.197174 1.092566 0.000000 15 H 2.429211 2.191519 1.090263 1.773817 0.000000 16 H 3.485487 2.165412 1.091626 1.773947 1.770058 17 C 3.004490 1.518511 2.489854 2.729273 2.764657 18 O 4.354758 2.381194 3.322048 3.187777 3.836022 19 H 4.751044 3.209700 4.075980 3.891652 4.418762 20 O 2.639853 2.429991 3.094905 3.396711 2.929423 21 H 3.792746 1.088609 2.146090 2.482430 3.061411 22 H 4.280644 2.711735 3.835642 4.533167 4.537502 23 H 4.942194 4.664420 5.632448 6.550534 6.017430 24 H 5.342683 6.295042 7.201665 8.235110 7.210003 25 H 4.659127 6.303543 6.930188 8.009386 6.686080 26 C 5.403030 6.565593 6.737941 7.799065 6.601983 27 H 4.626208 5.623457 5.696989 6.745512 5.590368 28 H 5.383852 6.967676 7.069323 8.141090 6.766702 29 H 6.353124 7.334546 7.401755 8.425439 7.317887 30 H 6.003829 6.517343 7.083786 8.104723 7.227771 31 H 7.768512 8.792765 9.227560 10.284159 9.194153 32 H 7.011523 8.488132 8.977934 10.066698 8.783716 33 H 7.445548 8.431060 9.138867 10.194718 9.142368 16 17 18 19 20 16 H 0.000000 17 C 3.434500 0.000000 18 O 4.198945 1.356335 0.000000 19 H 5.032320 1.880684 0.970333 0.000000 20 O 4.097715 1.203946 2.242532 2.279360 0.000000 21 H 2.470795 2.117599 2.367440 3.321732 3.248403 22 H 3.686637 3.799061 4.196695 5.030450 4.674277 23 H 5.334915 5.662102 6.319982 7.025963 6.193241 24 H 7.061680 6.962862 7.858854 8.355047 7.050469 25 H 6.815153 6.935570 8.043790 8.500107 6.804326 26 C 6.203402 7.667793 8.771489 9.448218 7.805640 27 H 5.125990 6.795261 7.897525 8.609376 6.993078 28 H 6.629264 7.943461 9.133941 9.740051 7.918737 29 H 6.744673 8.531904 9.597675 10.322262 8.740490 30 H 6.576107 7.622295 8.504419 9.209223 7.960697 31 H 8.705259 9.827519 10.812770 11.460490 9.993799 32 H 8.635684 9.314931 10.390081 10.923734 9.280472 33 H 8.781452 9.285854 10.195199 10.760286 9.417228 21 22 23 24 25 21 H 0.000000 22 H 2.298380 0.000000 23 H 4.614827 2.457153 0.000000 24 H 6.614610 4.830064 2.699614 0.000000 25 H 6.869606 5.508338 3.773191 1.752208 0.000000 26 C 6.985892 5.605638 3.979582 3.478605 2.797771 27 H 6.049813 4.863905 3.661671 3.781820 3.145887 28 H 7.524918 6.333882 4.786981 3.804710 2.634635 29 H 7.672962 6.248236 4.614338 4.315952 3.801943 30 H 6.668262 4.744489 2.544057 2.483608 3.050579 31 H 9.061569 7.220225 4.958214 3.716651 3.751936 32 H 8.929521 7.274085 5.086435 3.055558 2.554297 33 H 8.681228 6.724135 4.309761 2.499786 3.101869 26 27 28 29 30 26 C 0.000000 27 H 1.092479 0.000000 28 H 1.094833 1.768538 0.000000 29 H 1.092791 1.767658 1.766069 0.000000 30 H 2.137361 2.493905 3.058667 2.475571 0.000000 31 H 2.765354 3.774414 3.111942 2.570750 2.493381 32 H 2.818321 3.817831 2.637455 3.178864 3.059296 33 H 3.490866 4.336063 3.812756 3.780110 2.481596 31 32 33 31 H 0.000000 32 H 1.764821 0.000000 33 H 1.767318 1.766175 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 5.380763 -0.429405 0.002709 2 6 0 3.949732 0.019712 -0.307352 3 6 0 2.937964 -0.826695 0.490823 4 6 0 1.486070 -0.513135 0.214339 5 6 0 0.914828 -0.810747 -1.023332 6 6 0 -0.425940 -0.542488 -1.274517 7 6 0 -1.239965 0.040253 -0.301137 8 6 0 -0.674363 0.335369 0.940285 9 6 0 0.665959 0.062285 1.187434 10 1 0 1.086400 0.303843 2.157691 11 1 0 -1.290005 0.757575 1.724728 12 6 0 -2.680916 0.382909 -0.621490 13 6 0 -2.951078 1.905324 -0.500550 14 1 0 -3.977921 2.149034 -0.783215 15 1 0 -2.777177 2.252220 0.518320 16 1 0 -2.270318 2.437747 -1.167438 17 6 0 -3.670473 -0.351896 0.265478 18 8 0 -4.646828 -0.951046 -0.460741 19 1 0 -5.220016 -1.413486 0.171043 20 8 0 -3.661452 -0.373692 1.469193 21 1 0 -2.887445 0.094579 -1.650704 22 1 0 -0.850299 -0.790290 -2.241969 23 1 0 1.521095 -1.261180 -1.803391 24 1 0 3.120858 -1.887830 0.278911 25 1 0 3.134830 -0.691904 1.559459 26 6 0 3.759878 1.516648 -0.040270 27 1 0 2.740954 1.834034 -0.273872 28 1 0 3.952953 1.751791 1.011437 29 1 0 4.446315 2.114264 -0.645127 30 1 0 3.770526 -0.152676 -1.375018 31 1 0 6.108717 0.154965 -0.565591 32 1 0 5.609923 -0.299485 1.065137 33 1 0 5.532088 -1.484102 -0.242532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7098371 0.2324429 0.2308206 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.9238004928 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= 513 RedAO= T EigKep= 1.10D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 6.72D-07 NBFU= 512 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.915111 0.403192 -0.000570 -0.002974 Ang= 47.56 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986555 -0.163401 0.002195 0.002367 Ang= -18.81 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) = -656.907313931 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230076 0.000390499 -0.000233594 2 6 -0.000709079 0.001277853 -0.000264405 3 6 0.001053925 -0.001104976 0.000277141 4 6 0.001038816 -0.001366116 0.000072818 5 6 0.000181119 -0.000399805 0.001121014 6 6 0.000132138 0.000777366 0.001145238 7 6 0.000133572 -0.000072469 -0.002100380 8 6 -0.000165621 -0.000855166 -0.000592085 9 6 -0.000488720 -0.000215091 -0.000298425 10 1 0.000584696 -0.000331213 0.000116897 11 1 -0.000576883 0.000079430 -0.000494492 12 6 -0.001699948 0.004352924 0.002004504 13 6 -0.000320111 -0.001882686 -0.001065300 14 1 0.000212483 -0.000184262 -0.000345084 15 1 0.000030196 -0.000217737 0.000532371 16 1 0.000371250 0.000565316 0.000679861 17 6 -0.000542528 0.002417005 0.001898875 18 8 0.000327247 -0.002906144 -0.001978752 19 1 0.000349533 0.001135473 0.001366079 20 8 0.000801827 -0.001148398 -0.000876821 21 1 -0.000025604 -0.001760892 -0.000036843 22 1 -0.000394033 0.000066150 -0.000330022 23 1 0.000806131 -0.000014487 0.000247359 24 1 -0.000526248 0.001047938 0.000062765 25 1 -0.000014890 0.000242496 -0.000241219 26 6 -0.000379969 -0.000124552 -0.000422435 27 1 -0.000180259 0.000503263 -0.000946158 28 1 0.000034046 0.000199011 0.000161478 29 1 -0.000017954 -0.000037320 -0.000225235 30 1 0.000293576 -0.000441042 0.000689802 31 1 -0.000072611 -0.000171958 -0.000094201 32 1 -0.000035225 0.000132268 0.000022678 33 1 0.000029207 0.000047324 0.000146571 ------------------------------------------------------------------- Cartesian Forces: Max 0.004352924 RMS 0.000934964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002456445 RMS 0.000697693 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 Update second derivatives using D2CorX and points 14 16 ITU= 0 -1 1 1 1 0 -1 0 -1 0 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00237 0.00237 0.00240 0.00253 Eigenvalues --- 0.00298 0.00748 0.00761 0.01169 0.01233 Eigenvalues --- 0.01748 0.01763 0.01765 0.01766 0.01772 Eigenvalues --- 0.01803 0.01823 0.03433 0.03685 0.04021 Eigenvalues --- 0.04727 0.04833 0.05032 0.05191 0.05366 Eigenvalues --- 0.05405 0.05425 0.05439 0.05462 0.05681 Eigenvalues --- 0.05982 0.06479 0.09567 0.13189 0.15217 Eigenvalues --- 0.15755 0.15909 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16017 0.16028 Eigenvalues --- 0.16053 0.16093 0.16237 0.16840 0.17007 Eigenvalues --- 0.18574 0.19495 0.21910 0.22670 0.22992 Eigenvalues --- 0.24040 0.24415 0.24936 0.26424 0.26813 Eigenvalues --- 0.28427 0.28507 0.28566 0.28708 0.29986 Eigenvalues --- 0.31715 0.32857 0.34337 0.34697 0.34789 Eigenvalues --- 0.34801 0.34810 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.34821 Eigenvalues --- 0.34851 0.34928 0.35068 0.35294 0.37357 Eigenvalues --- 0.38297 0.40093 0.41350 0.41773 0.42086 Eigenvalues --- 0.42520 0.45378 0.78596 RFO step: Lambda=-1.40819979D-03 EMin= 7.24446870D-04 Quartic linear search produced a step of 0.00094. Iteration 1 RMS(Cart)= 0.06292184 RMS(Int)= 0.00373926 Iteration 2 RMS(Cart)= 0.00394290 RMS(Int)= 0.00011138 Iteration 3 RMS(Cart)= 0.00007667 RMS(Int)= 0.00009216 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89424 0.00009 0.00000 0.00142 0.00142 2.89566 R2 2.06523 0.00005 0.00000 0.00011 0.00011 2.06534 R3 2.06849 0.00003 0.00000 -0.00026 -0.00026 2.06824 R4 2.06614 -0.00007 0.00000 -0.00023 -0.00023 2.06592 R5 2.91359 0.00210 0.00001 0.00952 0.00953 2.92312 R6 2.89578 0.00031 0.00000 0.00101 0.00101 2.89680 R7 2.07159 0.00029 0.00000 0.00060 0.00060 2.07220 R8 2.85515 0.00092 0.00000 0.00151 0.00151 2.85666 R9 2.07385 -0.00109 0.00000 -0.00351 -0.00352 2.07034 R10 2.06915 0.00021 0.00000 -0.00052 -0.00052 2.06863 R11 2.63664 0.00056 0.00000 0.00126 0.00120 2.63784 R12 2.63927 -0.00072 0.00000 -0.00196 -0.00201 2.63725 R13 2.62714 -0.00028 0.00000 -0.00024 -0.00024 2.62690 R14 2.05185 -0.00061 0.00000 -0.00039 -0.00039 2.05146 R15 2.63865 -0.00108 0.00000 -0.00093 -0.00088 2.63778 R16 2.05055 0.00000 0.00000 -0.00133 -0.00134 2.04921 R17 2.63759 0.00017 0.00000 0.00064 0.00070 2.63829 R18 2.86365 0.00220 0.00001 0.01355 0.01356 2.87721 R19 2.62673 0.00004 0.00000 0.00039 0.00039 2.62712 R20 2.04634 -0.00053 0.00000 0.00015 0.00015 2.04650 R21 2.04974 0.00009 0.00000 -0.00008 -0.00008 2.04966 R22 2.93082 -0.00171 0.00000 -0.00368 -0.00368 2.92714 R23 2.86957 0.00110 0.00000 0.00373 0.00373 2.87330 R24 2.05717 0.00110 0.00000 0.00080 0.00079 2.05797 R25 2.06465 -0.00037 0.00000 -0.00026 -0.00026 2.06440 R26 2.06030 -0.00031 0.00000 -0.00169 -0.00169 2.05860 R27 2.06287 -0.00046 0.00000 -0.00251 -0.00251 2.06037 R28 2.56310 0.00059 0.00000 0.00389 0.00389 2.56699 R29 2.27513 0.00051 0.00000 0.00104 0.00103 2.27616 R30 1.83366 0.00054 0.00000 0.00219 0.00219 1.83585 R31 2.06449 -0.00085 0.00000 -0.00201 -0.00202 2.06247 R32 2.06893 0.00008 0.00000 -0.00001 -0.00001 2.06893 R33 2.06508 0.00009 0.00000 -0.00004 -0.00004 2.06504 A1 1.93938 0.00021 0.00000 0.00141 0.00141 1.94079 A2 1.93618 -0.00006 0.00000 -0.00130 -0.00130 1.93487 A3 1.94634 -0.00023 0.00000 -0.00149 -0.00149 1.94486 A4 1.87738 -0.00002 0.00000 0.00101 0.00102 1.87840 A5 1.88281 -0.00003 0.00000 -0.00040 -0.00040 1.88242 A6 1.87887 0.00013 0.00000 0.00086 0.00085 1.87973 A7 1.92555 -0.00035 0.00000 -0.00161 -0.00161 1.92395 A8 1.94651 -0.00175 0.00000 -0.00636 -0.00636 1.94015 A9 1.87947 0.00065 0.00001 0.00295 0.00294 1.88241 A10 1.94415 0.00221 0.00000 0.01305 0.01306 1.95721 A11 1.88661 -0.00095 -0.00001 -0.01003 -0.01004 1.87657 A12 1.87875 0.00018 0.00000 0.00157 0.00159 1.88035 A13 2.00638 0.00179 -0.00002 -0.00673 -0.00678 1.99960 A14 1.89809 -0.00074 0.00000 -0.00625 -0.00629 1.89180 A15 1.89619 -0.00077 0.00000 0.00033 0.00036 1.89655 A16 1.90232 -0.00075 0.00001 -0.00179 -0.00186 1.90046 A17 1.90268 0.00002 0.00001 0.00862 0.00864 1.91132 A18 1.85201 0.00036 0.00001 0.00692 0.00693 1.85894 A19 2.10772 0.00071 -0.00002 -0.00796 -0.00808 2.09964 A20 2.12032 0.00007 0.00002 0.00870 0.00862 2.12894 A21 2.05502 -0.00078 0.00000 -0.00033 -0.00046 2.05456 A22 2.11060 0.00071 0.00000 0.00274 0.00278 2.11339 A23 2.09113 -0.00036 -0.00001 -0.00410 -0.00412 2.08701 A24 2.08145 -0.00035 0.00000 0.00135 0.00134 2.08279 A25 2.11393 0.00001 0.00000 -0.00179 -0.00165 2.11228 A26 2.08770 -0.00041 0.00000 -0.00193 -0.00201 2.08569 A27 2.08156 0.00040 0.00000 0.00370 0.00362 2.08517 A28 2.06238 -0.00052 0.00000 -0.00173 -0.00203 2.06036 A29 2.09595 -0.00192 0.00002 0.00726 0.00667 2.10262 A30 2.12415 0.00246 -0.00002 -0.00347 -0.00410 2.12005 A31 2.10290 0.00062 0.00000 0.00403 0.00418 2.10708 A32 2.09020 0.00000 0.00000 0.00054 0.00046 2.09066 A33 2.08978 -0.00062 0.00000 -0.00461 -0.00469 2.08509 A34 2.12148 -0.00004 0.00000 -0.00300 -0.00297 2.11851 A35 2.07989 0.00021 0.00000 0.00184 0.00182 2.08171 A36 2.08181 -0.00017 0.00000 0.00117 0.00116 2.08296 A37 1.95101 0.00204 0.00001 0.02119 0.02110 1.97211 A38 1.96791 -0.00092 -0.00003 -0.02220 -0.02222 1.94569 A39 1.89692 -0.00090 0.00000 -0.00611 -0.00645 1.89048 A40 1.89224 -0.00063 -0.00001 -0.00593 -0.00579 1.88645 A41 1.87619 0.00030 0.00001 0.01478 0.01474 1.89093 A42 1.87595 0.00011 0.00002 -0.00075 -0.00084 1.87511 A43 1.94175 -0.00061 0.00000 -0.00605 -0.00606 1.93569 A44 1.93630 -0.00006 0.00000 -0.00038 -0.00041 1.93588 A45 1.89916 0.00137 0.00000 0.01231 0.01230 1.91146 A46 1.89728 -0.00007 0.00000 -0.00601 -0.00605 1.89123 A47 1.89574 -0.00035 0.00000 -0.00347 -0.00345 1.89229 A48 1.89257 -0.00028 0.00000 0.00375 0.00371 1.89629 A49 1.94992 0.00052 0.00001 0.00688 0.00689 1.95681 A50 2.19922 0.00015 -0.00002 -0.00933 -0.00935 2.18987 A51 2.13261 -0.00061 0.00001 0.00232 0.00232 2.13493 A52 1.86203 0.00028 0.00000 0.00247 0.00247 1.86450 A53 1.94130 0.00100 0.00000 0.00395 0.00395 1.94524 A54 1.93412 0.00013 0.00000 0.00081 0.00081 1.93493 A55 1.93899 -0.00040 0.00000 -0.00418 -0.00418 1.93480 A56 1.88335 -0.00049 0.00000 -0.00027 -0.00028 1.88307 A57 1.88455 -0.00026 0.00000 -0.00019 -0.00018 1.88436 A58 1.87912 -0.00003 0.00000 -0.00017 -0.00017 1.87896 D1 3.13013 -0.00087 -0.00001 -0.02390 -0.02391 3.10622 D2 -0.98274 0.00047 -0.00001 -0.01277 -0.01278 -0.99553 D3 1.07484 0.00009 -0.00001 -0.01267 -0.01267 1.06216 D4 -1.06539 -0.00080 -0.00001 -0.02255 -0.02257 -1.08796 D5 1.10492 0.00054 -0.00001 -0.01143 -0.01144 1.09348 D6 -3.12069 0.00016 -0.00001 -0.01133 -0.01133 -3.13201 D7 1.02878 -0.00083 -0.00001 -0.02335 -0.02336 1.00543 D8 -3.08409 0.00051 -0.00001 -0.01222 -0.01223 -3.09632 D9 -1.02651 0.00013 -0.00001 -0.01212 -0.01212 -1.03863 D10 -3.09429 0.00035 -0.00006 0.00804 0.00797 -3.08632 D11 -0.95645 0.00005 -0.00006 -0.00381 -0.00386 -0.96031 D12 1.05205 -0.00033 -0.00005 0.00122 0.00116 1.05321 D13 1.01723 0.00129 -0.00006 0.00807 0.00797 1.02521 D14 -3.12811 0.00099 -0.00007 -0.00379 -0.00386 -3.13197 D15 -1.11962 0.00061 -0.00005 0.00125 0.00117 -1.11845 D16 -1.04339 0.00038 -0.00005 0.00479 0.00475 -1.03864 D17 1.09445 0.00008 -0.00006 -0.00706 -0.00708 1.08737 D18 3.10294 -0.00030 -0.00005 -0.00202 -0.00205 3.10090 D19 3.13020 -0.00009 -0.00002 -0.02794 -0.02796 3.10223 D20 -1.05791 0.00004 -0.00002 -0.02512 -0.02514 -1.08304 D21 1.03033 -0.00017 -0.00002 -0.02754 -0.02755 1.00278 D22 -0.99316 -0.00022 -0.00002 -0.02511 -0.02515 -1.01831 D23 1.10192 -0.00008 -0.00002 -0.02229 -0.02232 1.07960 D24 -3.09303 -0.00029 -0.00002 -0.02470 -0.02474 -3.11777 D25 1.07219 0.00000 -0.00003 -0.02887 -0.02889 1.04329 D26 -3.11592 0.00013 -0.00003 -0.02605 -0.02607 3.14120 D27 -1.02768 -0.00008 -0.00003 -0.02847 -0.02848 -1.05616 D28 1.19037 -0.00012 0.00025 0.05919 0.05945 1.24982 D29 -1.96856 0.00005 0.00028 0.08757 0.08787 -1.88069 D30 -0.94519 0.00017 0.00027 0.07347 0.07374 -0.87145 D31 2.17907 0.00034 0.00029 0.10186 0.10216 2.28122 D32 -2.95946 0.00015 0.00025 0.06152 0.06175 -2.89771 D33 0.16480 0.00031 0.00027 0.08991 0.09018 0.25497 D34 3.12426 0.00040 0.00003 0.03830 0.03819 -3.12073 D35 -0.01388 0.00044 0.00003 0.03747 0.03741 0.02353 D36 -0.00063 0.00023 0.00000 0.01086 0.01086 0.01024 D37 -3.13877 0.00027 0.00000 0.01002 0.01008 -3.12869 D38 -3.12680 -0.00039 -0.00003 -0.03634 -0.03650 3.11988 D39 0.01768 -0.00047 -0.00003 -0.04158 -0.04169 -0.02400 D40 -0.00204 -0.00021 0.00000 -0.00886 -0.00886 -0.01090 D41 -3.14074 -0.00029 0.00000 -0.01410 -0.01404 3.12840 D42 0.00740 -0.00020 0.00001 -0.00278 -0.00277 0.00463 D43 -3.13269 -0.00004 0.00001 0.00599 0.00605 -3.12664 D44 -3.13763 -0.00023 0.00001 -0.00196 -0.00199 -3.13963 D45 0.00547 -0.00008 0.00001 0.00681 0.00682 0.01229 D46 -0.01119 0.00013 -0.00001 -0.00749 -0.00747 -0.01867 D47 3.09090 0.00066 0.00003 0.05060 0.05080 -3.14149 D48 3.12890 -0.00002 -0.00002 -0.01623 -0.01629 3.11260 D49 -0.05220 0.00051 0.00002 0.04186 0.04198 -0.01022 D50 0.00848 -0.00011 0.00001 0.00951 0.00950 0.01799 D51 -3.10665 -0.00005 0.00002 0.01165 0.01160 -3.09505 D52 -3.09293 -0.00054 -0.00003 -0.04982 -0.04964 3.14061 D53 0.07512 -0.00048 -0.00003 -0.04768 -0.04754 0.02757 D54 -2.06277 -0.00037 -0.00017 -0.05368 -0.05391 -2.11668 D55 2.08326 -0.00040 -0.00014 -0.04537 -0.04543 2.03783 D56 0.00524 0.00064 -0.00015 -0.02659 -0.02687 -0.02163 D57 1.03789 0.00010 -0.00013 0.00657 0.00644 1.04433 D58 -1.09927 0.00008 -0.00010 0.01487 0.01493 -1.08434 D59 3.10589 0.00112 -0.00010 0.03366 0.03349 3.13938 D60 -0.00199 0.00016 -0.00001 -0.00134 -0.00132 -0.00331 D61 3.13672 0.00023 -0.00001 0.00391 0.00386 3.14058 D62 3.11316 0.00010 -0.00001 -0.00340 -0.00333 3.10982 D63 -0.03133 0.00018 -0.00001 0.00184 0.00185 -0.02948 D64 3.09021 0.00035 0.00002 0.01123 0.01134 3.10155 D65 -1.07848 -0.00020 0.00002 -0.00080 -0.00069 -1.07917 D66 1.00226 0.00028 0.00002 0.01133 0.01147 1.01373 D67 -1.01315 0.00012 -0.00002 -0.00685 -0.00688 -1.02003 D68 1.10135 -0.00043 -0.00002 -0.01889 -0.01891 1.08244 D69 -3.10111 0.00004 -0.00001 -0.00675 -0.00675 -3.10786 D70 1.00990 0.00008 0.00000 -0.00304 -0.00315 1.00676 D71 3.12440 -0.00047 0.00000 -0.01507 -0.01518 3.10923 D72 -1.07805 0.00000 0.00000 -0.00294 -0.00301 -1.08106 D73 -2.27501 0.00191 0.00017 0.12309 0.12331 -2.15170 D74 0.92337 0.00076 0.00020 0.12568 0.12592 1.04929 D75 1.83838 0.00039 0.00019 0.11553 0.11567 1.95406 D76 -1.24642 -0.00076 0.00021 0.11811 0.11828 -1.12814 D77 -0.18483 0.00031 0.00017 0.10164 0.10181 -0.08302 D78 3.01355 -0.00084 0.00020 0.10422 0.10442 3.11797 D79 3.11705 0.00095 -0.00009 0.18437 0.18429 -2.98185 D80 -0.07882 0.00208 -0.00011 0.18145 0.18133 0.10251 Item Value Threshold Converged? Maximum Force 0.002456 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.293154 0.001800 NO RMS Displacement 0.062331 0.001200 NO Predicted change in Energy=-8.598302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107308 -0.110162 0.041663 2 6 0 -0.087042 0.167809 1.548420 3 6 0 1.219635 -0.373502 2.174768 4 6 0 1.308695 -0.217790 3.675765 5 6 0 0.517869 -1.005777 4.513717 6 6 0 0.568562 -0.859167 5.895129 7 6 0 1.408389 0.085041 6.488054 8 6 0 2.213589 0.863078 5.654104 9 6 0 2.160261 0.712624 4.273088 10 1 0 2.795076 1.329518 3.646284 11 1 0 2.907154 1.573771 6.086175 12 6 0 1.454008 0.234855 8.002535 13 6 0 1.083574 1.660775 8.480934 14 1 0 1.087724 1.719349 9.571786 15 1 0 1.788866 2.395931 8.095153 16 1 0 0.084783 1.916106 8.126004 17 6 0 2.829171 -0.105854 8.554544 18 8 0 2.775812 -1.091297 9.487969 19 1 0 3.658213 -1.145208 9.890781 20 8 0 3.855886 0.455117 8.268237 21 1 0 0.744572 -0.467655 8.437463 22 1 0 -0.046736 -1.494564 6.522501 23 1 0 -0.146583 -1.747606 4.081646 24 1 0 1.309724 -1.435808 1.922436 25 1 0 2.069188 0.131231 1.703802 26 6 0 -0.292478 1.658869 1.838895 27 1 0 -0.318444 1.856653 2.911923 28 1 0 0.517194 2.255542 1.406388 29 1 0 -1.232058 2.013335 1.407978 30 1 0 -0.922015 -0.379106 2.002454 31 1 0 -1.040411 0.234339 -0.411260 32 1 0 0.715832 0.407008 -0.461153 33 1 0 -0.006831 -1.178216 -0.168893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532317 0.000000 3 C 2.525918 1.546846 0.000000 4 C 3.901711 2.573396 1.511678 0.000000 5 C 4.603503 3.245953 2.522485 1.395884 0.000000 6 C 5.939770 4.514241 3.807999 2.425848 1.390094 7 C 6.625059 5.161700 4.341696 2.830303 2.425060 8 C 6.150875 4.757409 3.823984 2.429183 2.769217 9 C 4.870709 3.573654 2.543107 1.395574 2.389195 10 H 4.846628 3.749294 2.747299 2.145777 3.375161 11 H 6.961231 5.615439 4.683876 3.402181 3.851671 12 C 8.119866 6.635882 5.864119 4.352808 3.819342 13 C 8.704925 7.187422 6.627558 5.164236 4.813453 14 H 9.777447 8.256013 7.688518 6.210024 5.773656 15 H 8.644923 7.165422 6.560850 5.156849 5.100366 16 H 8.336620 6.808133 6.476682 5.084889 4.666217 17 C 9.005114 7.593745 6.585118 5.111444 4.741335 18 O 9.925105 8.533329 7.511313 6.057818 5.463405 19 H 10.595074 9.238286 8.128903 6.708708 6.228484 20 O 9.148932 7.796484 6.690799 5.294504 5.231919 21 H 8.446477 6.968092 6.281393 4.801503 3.966958 22 H 6.627330 5.244673 4.665111 3.401654 2.143107 23 H 4.359384 3.176412 2.718620 2.150095 1.085584 24 H 2.702337 2.159266 1.095574 2.134885 2.743484 25 H 2.749203 2.162131 1.094671 2.142149 3.405143 26 C 2.528597 1.532919 2.555352 3.075662 3.861563 27 H 3.485877 2.182861 2.807610 2.744877 3.385066 28 H 2.801613 2.178051 2.827667 3.448756 4.504631 29 H 2.764258 2.176409 3.506530 4.071389 4.671499 30 H 2.140275 1.096560 2.148578 2.793218 2.961829 31 H 1.092932 2.180295 3.487810 4.735662 5.312394 32 H 1.094463 2.177201 2.794833 4.225630 5.175373 33 H 1.093237 2.183433 2.764874 4.175455 4.715070 6 7 8 9 10 6 C 0.000000 7 C 1.395851 0.000000 8 C 2.393812 1.396123 0.000000 9 C 2.763160 2.421827 1.390211 0.000000 10 H 3.847728 3.398128 2.141736 1.084634 0.000000 11 H 3.380045 2.150376 1.082960 2.141660 2.454646 12 C 2.534179 1.522556 2.546910 3.825681 4.687608 13 C 3.647154 2.561252 3.147098 4.445697 5.139339 14 H 4.520629 3.504739 4.165214 5.499094 6.178883 15 H 4.113990 2.840377 2.913546 4.192809 4.684243 16 H 3.593465 2.790629 3.427969 4.538826 5.268554 17 C 3.570759 2.515043 3.119346 4.410013 5.113948 18 O 4.223072 3.500443 4.339838 5.552298 6.323448 19 H 5.058952 4.260724 4.906076 6.103596 6.772224 20 O 4.262098 3.048974 3.114042 4.347720 4.822068 21 H 2.578319 2.132211 3.417009 4.554037 5.512694 22 H 1.084397 2.147960 3.379594 3.847386 4.931932 23 H 2.142307 3.401079 3.854699 3.378004 4.279204 24 H 4.082172 4.813272 4.475176 3.296170 3.581194 25 H 4.560700 4.829892 4.020116 2.635818 2.395003 26 C 4.851281 5.194666 4.633516 3.582820 3.592786 27 H 4.130615 4.348479 3.862375 3.050500 3.242092 28 H 5.463776 5.597199 4.781193 3.646674 3.326169 29 H 5.623880 6.041312 5.587948 4.626935 4.657835 30 H 4.195855 5.076104 4.970874 3.980965 4.408893 31 H 6.599628 7.322530 6.911763 5.693520 5.689819 32 H 6.482839 6.991049 6.312499 4.959113 4.695244 33 H 6.099609 6.921966 6.557777 5.291763 5.356770 11 12 13 14 15 11 H 0.000000 12 C 2.752592 0.000000 13 C 3.011293 1.548978 0.000000 14 H 3.934591 2.190990 1.092431 0.000000 15 H 2.441826 2.188825 1.089366 1.769126 0.000000 16 H 3.499125 2.171779 1.090299 1.770562 1.770616 17 C 2.986648 1.520483 2.484653 2.720071 2.748127 18 O 4.323430 2.390054 3.384034 3.279695 3.882623 19 H 4.736240 3.213809 4.060785 3.861976 4.388440 20 O 2.629234 2.426547 3.030604 3.310626 2.840650 21 H 3.791139 1.089028 2.155695 2.487454 3.067222 22 H 4.281417 2.726467 3.881910 4.573224 4.580243 23 H 4.937104 4.676047 5.699481 6.609458 6.084662 24 H 5.380155 6.307102 7.256299 8.277491 7.281088 25 H 4.689168 6.329551 7.017154 8.086443 6.786517 26 C 5.318296 6.562658 6.783082 7.855330 6.634457 27 H 4.534355 5.629044 5.746121 6.808079 5.621161 28 H 5.298785 6.962037 7.122060 8.202850 6.810025 29 H 6.261934 7.339354 7.450715 8.492089 7.347834 30 H 5.929001 6.482547 7.081964 8.107858 7.222929 31 H 7.719715 8.775766 9.252954 10.314816 9.221516 32 H 7.002194 8.497561 9.037039 10.125236 8.849722 33 H 7.429038 8.420395 9.168880 10.221290 9.181150 16 17 18 19 20 16 H 0.000000 17 C 3.435641 0.000000 18 O 4.259231 1.358392 0.000000 19 H 5.025483 1.884966 0.971492 0.000000 20 O 4.046719 1.204493 2.246264 2.287524 0.000000 21 H 2.492918 2.119000 2.370322 3.325735 3.249680 22 H 3.771099 3.785308 4.113806 5.019363 4.698862 23 H 5.461973 5.617587 6.180571 6.970323 6.196716 24 H 7.156820 6.932702 7.713974 8.312303 7.094204 25 H 6.954734 6.896843 7.911203 8.436878 6.810946 26 C 6.303669 7.613073 8.688276 9.397003 7.745603 27 H 5.229988 6.752635 7.842780 8.574930 6.933933 28 H 6.742065 7.875123 9.034082 9.665197 7.840495 29 H 6.846561 8.488695 9.538764 10.288299 8.682072 30 H 6.616609 7.554863 8.379384 9.153749 7.923655 31 H 8.773784 9.771133 10.691847 11.406677 9.967754 32 H 8.741559 9.274266 10.270027 10.873339 9.277095 33 H 8.853730 9.235324 10.050156 10.706572 9.421970 21 22 23 24 25 21 H 0.000000 22 H 2.312529 0.000000 23 H 4.626617 2.455968 0.000000 24 H 6.610772 4.796253 2.623020 0.000000 25 H 6.888792 5.508194 3.754172 1.755049 0.000000 26 C 7.009898 5.651610 4.081089 3.485837 2.815918 27 H 6.088021 4.933635 3.793214 3.803987 3.183932 28 H 7.543443 6.368354 4.860329 3.810574 2.647610 29 H 7.712071 6.314166 4.740405 4.315312 3.811569 30 H 6.647910 4.737214 2.607130 2.470563 3.049088 31 H 9.054218 7.214814 4.991316 3.709267 3.762144 32 H 8.941545 7.277974 5.101288 3.070859 2.568006 33 H 8.668268 6.698987 4.290782 2.484618 3.087312 26 27 28 29 30 26 C 0.000000 27 H 1.091413 0.000000 28 H 1.094829 1.767496 0.000000 29 H 1.092770 1.766661 1.765942 0.000000 30 H 2.139255 2.487982 3.060717 2.484613 0.000000 31 H 2.766205 3.767849 3.132928 2.551702 2.493260 32 H 2.806076 3.814294 2.635193 3.141371 3.061025 33 H 3.487386 4.335777 3.814027 3.764798 2.488149 31 32 33 31 H 0.000000 32 H 1.765416 0.000000 33 H 1.767014 1.766520 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 5.366603 -0.406056 0.043060 2 6 0 3.928304 -0.002244 -0.297858 3 6 0 2.929648 -0.774583 0.595960 4 6 0 1.473963 -0.505750 0.289560 5 6 0 0.896344 -1.005098 -0.878987 6 6 0 -0.433947 -0.747150 -1.189069 7 6 0 -1.233123 0.024427 -0.343854 8 6 0 -0.663809 0.511144 0.834343 9 6 0 0.666821 0.250131 1.140908 10 1 0 1.086464 0.640080 2.061924 11 1 0 -1.270157 1.076169 1.531403 12 6 0 -2.688785 0.298994 -0.695761 13 6 0 -3.007554 1.810032 -0.816103 14 1 0 -4.048378 1.966794 -1.108537 15 1 0 -2.836712 2.320213 0.131128 16 1 0 -2.365324 2.258551 -1.574472 17 6 0 -3.633240 -0.302185 0.333052 18 8 0 -4.526293 -1.156776 -0.230295 19 1 0 -5.175596 -1.378645 0.457437 20 8 0 -3.656737 -0.026751 1.505395 21 1 0 -2.904660 -0.174071 -1.652626 22 1 0 -0.860319 -1.159529 -2.096850 23 1 0 1.493397 -1.607082 -1.556951 24 1 0 3.123456 -1.847053 0.484019 25 1 0 3.134265 -0.529112 1.642946 26 6 0 3.740675 1.515711 -0.195630 27 1 0 2.728482 1.812595 -0.475820 28 1 0 3.922262 1.863069 0.826632 29 1 0 4.439546 2.039228 -0.852634 30 1 0 3.734685 -0.293523 -1.337142 31 1 0 6.084343 0.104261 -0.604186 32 1 0 5.609741 -0.145303 1.077826 33 1 0 5.517341 -1.482654 -0.072629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6679476 0.2352328 0.2324714 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.3139943546 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= 513 RedAO= T EigKep= 1.18D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 7.30D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996613 0.082218 -0.000515 -0.001803 Ang= 9.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.907524172 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011683 -0.000068803 0.000244704 2 6 -0.000106316 0.000493323 -0.000158167 3 6 -0.000168852 0.000649310 0.000787939 4 6 -0.001146321 -0.001139224 -0.000685525 5 6 -0.000088137 0.000245914 0.000750136 6 6 0.000161888 0.000704563 0.001000378 7 6 0.002349847 -0.000195148 0.000005020 8 6 0.000046516 0.000242623 -0.000406003 9 6 -0.000517731 -0.000309970 -0.000116569 10 1 0.000307545 0.000023896 0.000173589 11 1 -0.000566663 -0.000006239 -0.000239653 12 6 -0.000878642 0.001325014 -0.001725498 13 6 0.000154442 -0.002680351 -0.001039279 14 1 0.000054228 -0.000126419 -0.000086828 15 1 0.000238463 0.000057268 -0.000103939 16 1 -0.000325396 0.000113196 -0.000174477 17 6 -0.000028663 0.001758650 0.002599050 18 8 0.000048181 0.002375440 0.000827917 19 1 0.000261175 -0.001855564 -0.002425692 20 8 0.000099388 -0.000975923 0.000956404 21 1 -0.000410757 -0.000765204 0.000218883 22 1 -0.000609238 -0.000060393 0.000150164 23 1 0.000385563 -0.000009335 0.000413150 24 1 0.000030666 0.000346178 -0.000541443 25 1 0.000282777 0.000217916 0.000087558 26 6 0.000276553 -0.000802907 -0.000263075 27 1 0.000026808 0.000437506 -0.000194899 28 1 0.000060096 0.000096757 -0.000026824 29 1 -0.000034851 -0.000025538 -0.000110050 30 1 0.000043955 -0.000068487 0.000220916 31 1 0.000018379 -0.000030508 0.000045173 32 1 -0.000010987 0.000039311 -0.000120311 33 1 0.000034400 -0.000006852 -0.000062748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680351 RMS 0.000765456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003451412 RMS 0.000647957 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -2.10D-04 DEPred=-8.60D-04 R= 2.45D-01 Trust test= 2.45D-01 RLast= 4.71D-01 DXMaxT set to 5.05D-01 ITU= 0 0 -1 1 1 1 0 -1 0 -1 0 1 1 0 0 0 0 Eigenvalues --- 0.00093 0.00233 0.00237 0.00238 0.00242 Eigenvalues --- 0.00310 0.00706 0.01159 0.01210 0.01637 Eigenvalues --- 0.01737 0.01763 0.01766 0.01770 0.01793 Eigenvalues --- 0.01804 0.02067 0.03419 0.03714 0.04035 Eigenvalues --- 0.04616 0.04727 0.04911 0.05148 0.05372 Eigenvalues --- 0.05382 0.05415 0.05442 0.05476 0.05600 Eigenvalues --- 0.05970 0.06321 0.09466 0.13179 0.14821 Eigenvalues --- 0.15740 0.15820 0.15980 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16021 0.16022 Eigenvalues --- 0.16052 0.16099 0.16213 0.16805 0.17117 Eigenvalues --- 0.18532 0.19450 0.21970 0.22391 0.22997 Eigenvalues --- 0.24030 0.24241 0.24932 0.26440 0.26866 Eigenvalues --- 0.28401 0.28437 0.28540 0.28598 0.29851 Eigenvalues --- 0.31605 0.32427 0.34387 0.34650 0.34716 Eigenvalues --- 0.34799 0.34804 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34823 Eigenvalues --- 0.34828 0.34864 0.35088 0.35301 0.36701 Eigenvalues --- 0.38256 0.40108 0.41306 0.41758 0.41954 Eigenvalues --- 0.42225 0.45424 0.78646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-2.34689284D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58249 0.41751 Iteration 1 RMS(Cart)= 0.06980071 RMS(Int)= 0.00227250 Iteration 2 RMS(Cart)= 0.00376686 RMS(Int)= 0.00004061 Iteration 3 RMS(Cart)= 0.00001835 RMS(Int)= 0.00003848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89566 -0.00009 -0.00059 0.00048 -0.00011 2.89555 R2 2.06534 -0.00005 -0.00005 -0.00002 -0.00007 2.06527 R3 2.06824 0.00007 0.00011 0.00002 0.00013 2.06836 R4 2.06592 0.00003 0.00009 -0.00010 0.00000 2.06592 R5 2.92312 -0.00009 -0.00398 0.00627 0.00229 2.92541 R6 2.89680 -0.00046 -0.00042 -0.00082 -0.00124 2.89555 R7 2.07220 0.00009 -0.00025 0.00075 0.00050 2.07269 R8 2.85666 -0.00006 -0.00063 0.00038 -0.00025 2.85641 R9 2.07034 -0.00021 0.00147 -0.00355 -0.00208 2.06825 R10 2.06863 0.00028 0.00022 0.00063 0.00084 2.06947 R11 2.63784 0.00033 -0.00050 0.00143 0.00095 2.63879 R12 2.63725 0.00002 0.00084 -0.00146 -0.00060 2.63666 R13 2.62690 -0.00025 0.00010 -0.00065 -0.00055 2.62635 R14 2.05146 -0.00040 0.00016 -0.00079 -0.00063 2.05083 R15 2.63778 -0.00085 0.00037 -0.00180 -0.00146 2.63632 R16 2.04921 0.00047 0.00056 0.00023 0.00079 2.05001 R17 2.63829 -0.00027 -0.00029 0.00069 0.00038 2.63867 R18 2.87721 -0.00104 -0.00566 0.00897 0.00331 2.88053 R19 2.62712 -0.00017 -0.00016 0.00037 0.00021 2.62733 R20 2.04650 -0.00046 -0.00006 -0.00124 -0.00131 2.04519 R21 2.04966 0.00009 0.00003 0.00041 0.00044 2.05010 R22 2.92714 -0.00288 0.00153 -0.00954 -0.00801 2.91914 R23 2.87330 0.00076 -0.00156 0.00592 0.00437 2.87766 R24 2.05797 0.00085 -0.00033 0.00301 0.00268 2.06065 R25 2.06440 -0.00009 0.00011 -0.00075 -0.00065 2.06375 R26 2.05860 0.00023 0.00071 -0.00075 -0.00004 2.05857 R27 2.06037 0.00039 0.00105 -0.00135 -0.00030 2.06007 R28 2.56699 -0.00149 -0.00162 0.00093 -0.00070 2.56629 R29 2.27616 -0.00060 -0.00043 0.00127 0.00084 2.27700 R30 1.83585 -0.00066 -0.00091 0.00125 0.00034 1.83619 R31 2.06247 -0.00011 0.00084 -0.00124 -0.00040 2.06207 R32 2.06893 0.00010 0.00000 0.00028 0.00028 2.06921 R33 2.06504 0.00007 0.00002 0.00014 0.00016 2.06519 A1 1.94079 -0.00007 -0.00059 0.00073 0.00014 1.94093 A2 1.93487 0.00013 0.00054 -0.00040 0.00015 1.93502 A3 1.94486 0.00007 0.00062 -0.00078 -0.00016 1.94470 A4 1.87840 -0.00004 -0.00042 0.00047 0.00004 1.87844 A5 1.88242 -0.00001 0.00017 -0.00052 -0.00035 1.88206 A6 1.87973 -0.00008 -0.00036 0.00053 0.00018 1.87991 A7 1.92395 -0.00013 0.00067 -0.00270 -0.00203 1.92192 A8 1.94015 -0.00049 0.00266 -0.00577 -0.00311 1.93703 A9 1.88241 0.00013 -0.00123 0.00076 -0.00047 1.88194 A10 1.95721 0.00051 -0.00545 0.01305 0.00759 1.96480 A11 1.87657 -0.00021 0.00419 -0.00889 -0.00470 1.87186 A12 1.88035 0.00019 -0.00067 0.00314 0.00247 1.88282 A13 1.99960 0.00153 0.00283 0.00017 0.00301 2.00260 A14 1.89180 -0.00061 0.00263 -0.00895 -0.00630 1.88550 A15 1.89655 -0.00042 -0.00015 0.00196 0.00179 1.89834 A16 1.90046 -0.00031 0.00078 -0.00059 0.00022 1.90068 A17 1.91132 -0.00042 -0.00361 0.00528 0.00166 1.91298 A18 1.85894 0.00013 -0.00289 0.00216 -0.00073 1.85821 A19 2.09964 0.00191 0.00337 0.00015 0.00356 2.10320 A20 2.12894 -0.00135 -0.00360 0.00185 -0.00170 2.12724 A21 2.05456 -0.00056 0.00019 -0.00214 -0.00189 2.05267 A22 2.11339 0.00012 -0.00116 0.00264 0.00146 2.11485 A23 2.08701 0.00021 0.00172 -0.00225 -0.00052 2.08649 A24 2.08279 -0.00033 -0.00056 -0.00039 -0.00094 2.08184 A25 2.11228 0.00008 0.00069 -0.00043 0.00019 2.11247 A26 2.08569 -0.00017 0.00084 -0.00348 -0.00260 2.08309 A27 2.08517 0.00009 -0.00151 0.00387 0.00240 2.08758 A28 2.06036 0.00027 0.00085 -0.00188 -0.00092 2.05944 A29 2.10262 -0.00284 -0.00279 -0.00892 -0.01145 2.09118 A30 2.12005 0.00258 0.00171 0.01042 0.01239 2.13244 A31 2.10708 -0.00029 -0.00174 0.00262 0.00080 2.10789 A32 2.09066 0.00019 -0.00019 0.00128 0.00112 2.09178 A33 2.08509 0.00010 0.00196 -0.00381 -0.00182 2.08327 A34 2.11851 0.00038 0.00124 -0.00078 0.00044 2.11895 A35 2.08171 0.00008 -0.00076 0.00251 0.00176 2.08346 A36 2.08296 -0.00047 -0.00048 -0.00175 -0.00223 2.08074 A37 1.97211 -0.00068 -0.00881 0.01714 0.00835 1.98046 A38 1.94569 0.00075 0.00928 -0.00784 0.00136 1.94705 A39 1.89048 -0.00027 0.00269 -0.01232 -0.00953 1.88095 A40 1.88645 0.00038 0.00242 0.00134 0.00366 1.89012 A41 1.89093 0.00026 -0.00615 0.01268 0.00658 1.89751 A42 1.87511 -0.00044 0.00035 -0.01180 -0.01143 1.86368 A43 1.93569 -0.00016 0.00253 -0.00682 -0.00430 1.93140 A44 1.93588 -0.00016 0.00017 -0.00221 -0.00203 1.93385 A45 1.91146 0.00007 -0.00513 0.01402 0.00889 1.92035 A46 1.89123 0.00012 0.00252 -0.00514 -0.00263 1.88860 A47 1.89229 0.00009 0.00144 -0.00210 -0.00067 1.89163 A48 1.89629 0.00006 -0.00155 0.00222 0.00068 1.89697 A49 1.95681 -0.00028 -0.00288 0.00189 -0.00100 1.95581 A50 2.18987 0.00165 0.00391 0.00113 0.00502 2.19489 A51 2.13493 -0.00128 -0.00097 -0.00261 -0.00359 2.13134 A52 1.86450 -0.00027 -0.00103 0.00098 -0.00005 1.86444 A53 1.94524 0.00070 -0.00165 0.00613 0.00449 1.94973 A54 1.93493 -0.00005 -0.00034 0.00080 0.00046 1.93540 A55 1.93480 -0.00023 0.00175 -0.00404 -0.00229 1.93251 A56 1.88307 -0.00029 0.00012 -0.00127 -0.00116 1.88191 A57 1.88436 -0.00016 0.00008 -0.00064 -0.00057 1.88380 A58 1.87896 0.00001 0.00007 -0.00119 -0.00112 1.87784 D1 3.10622 -0.00018 0.00998 -0.03463 -0.02465 3.08157 D2 -0.99553 0.00003 0.00534 -0.02391 -0.01857 -1.01410 D3 1.06216 0.00007 0.00529 -0.02292 -0.01763 1.04454 D4 -1.08796 -0.00019 0.00942 -0.03382 -0.02440 -1.11236 D5 1.09348 0.00001 0.00478 -0.02310 -0.01833 1.07516 D6 -3.13201 0.00005 0.00473 -0.02211 -0.01738 3.13379 D7 1.00543 -0.00016 0.00975 -0.03394 -0.02418 0.98124 D8 -3.09632 0.00005 0.00511 -0.02321 -0.01811 -3.11443 D9 -1.03863 0.00009 0.00506 -0.02223 -0.01717 -1.05580 D10 -3.08632 0.00019 -0.00333 0.06474 0.06142 -3.02490 D11 -0.96031 0.00038 0.00161 0.05743 0.05903 -0.90128 D12 1.05321 -0.00001 -0.00049 0.05626 0.05577 1.10898 D13 1.02521 0.00056 -0.00333 0.06479 0.06148 1.08668 D14 -3.13197 0.00074 0.00161 0.05748 0.05909 -3.07288 D15 -1.11845 0.00035 -0.00049 0.05631 0.05583 -1.06262 D16 -1.03864 0.00016 -0.00198 0.05903 0.05706 -0.98158 D17 1.08737 0.00034 0.00295 0.05172 0.05467 1.14204 D18 3.10090 -0.00005 0.00086 0.05055 0.05141 -3.13088 D19 3.10223 0.00007 0.01167 -0.03152 -0.01985 3.08239 D20 -1.08304 0.00013 0.01049 -0.02848 -0.01798 -1.10103 D21 1.00278 -0.00004 0.01150 -0.03208 -0.02058 0.98220 D22 -1.01831 -0.00009 0.01050 -0.02973 -0.01923 -1.03754 D23 1.07960 -0.00003 0.00932 -0.02669 -0.01737 1.06223 D24 -3.11777 -0.00020 0.01033 -0.03029 -0.01997 -3.13773 D25 1.04329 0.00007 0.01206 -0.03107 -0.01901 1.02429 D26 3.14120 0.00014 0.01088 -0.02803 -0.01714 3.12406 D27 -1.05616 -0.00003 0.01189 -0.03163 -0.01974 -1.07590 D28 1.24982 0.00012 -0.02482 -0.01376 -0.03859 1.21123 D29 -1.88069 -0.00002 -0.03669 0.00115 -0.03554 -1.91623 D30 -0.87145 0.00009 -0.03078 -0.00186 -0.03265 -0.90410 D31 2.28122 -0.00005 -0.04265 0.01306 -0.02960 2.25163 D32 -2.89771 0.00034 -0.02578 -0.00704 -0.03282 -2.93052 D33 0.25497 0.00020 -0.03765 0.00788 -0.02977 0.22521 D34 -3.12073 -0.00016 -0.01595 0.02242 0.00653 -3.11421 D35 0.02353 -0.00004 -0.01562 0.02391 0.00833 0.03186 D36 0.01024 -0.00003 -0.00454 0.00815 0.00361 0.01384 D37 -3.12869 0.00009 -0.00421 0.00964 0.00541 -3.12328 D38 3.11988 0.00015 0.01524 -0.02037 -0.00507 3.11481 D39 -0.02400 0.00012 0.01740 -0.02882 -0.01138 -0.03539 D40 -0.01090 -0.00001 0.00370 -0.00583 -0.00214 -0.01303 D41 3.12840 -0.00004 0.00586 -0.01429 -0.00845 3.11995 D42 0.00463 -0.00006 0.00116 -0.00889 -0.00774 -0.00311 D43 -3.12664 -0.00023 -0.00253 -0.00398 -0.00653 -3.13317 D44 -3.13963 -0.00017 0.00083 -0.01038 -0.00953 3.13403 D45 0.01229 -0.00034 -0.00285 -0.00548 -0.00833 0.00396 D46 -0.01867 0.00017 0.00312 0.00688 0.00998 -0.00869 D47 -3.14149 -0.00037 -0.02121 0.02940 0.00813 -3.13337 D48 3.11260 0.00034 0.00680 0.00193 0.00875 3.12135 D49 -0.01022 -0.00020 -0.01753 0.02446 0.00689 -0.00333 D50 0.01799 -0.00021 -0.00397 -0.00453 -0.00849 0.00950 D51 -3.09505 -0.00033 -0.00484 -0.00801 -0.01283 -3.10788 D52 3.14061 0.00027 0.02072 -0.02751 -0.00686 3.13375 D53 0.02757 0.00015 0.01985 -0.03099 -0.01120 0.01637 D54 -2.11668 0.00066 0.02251 -0.02467 -0.00212 -2.11880 D55 2.03783 0.00010 0.01897 -0.03307 -0.01414 2.02370 D56 -0.02163 0.00038 0.01122 -0.00640 0.00484 -0.01679 D57 1.04433 0.00012 -0.00269 -0.00122 -0.00390 1.04043 D58 -1.08434 -0.00043 -0.00623 -0.00962 -0.01591 -1.10025 D59 3.13938 -0.00016 -0.01398 0.01705 0.00307 -3.14073 D60 -0.00331 0.00014 0.00055 0.00420 0.00475 0.00145 D61 3.14058 0.00017 -0.00161 0.01265 0.01106 -3.13155 D62 3.10982 0.00026 0.00139 0.00776 0.00912 3.11894 D63 -0.02948 0.00029 -0.00077 0.01621 0.01542 -0.01405 D64 3.10155 -0.00043 -0.00473 0.00189 -0.00289 3.09866 D65 -1.07917 -0.00049 0.00029 -0.01064 -0.01039 -1.08955 D66 1.01373 -0.00048 -0.00479 -0.00023 -0.00506 1.00867 D67 -1.02003 0.00034 0.00287 0.00444 0.00733 -1.01271 D68 1.08244 0.00027 0.00790 -0.00808 -0.00017 1.08227 D69 -3.10786 0.00029 0.00282 0.00233 0.00516 -3.10270 D70 1.00676 0.00015 0.00131 -0.00207 -0.00072 1.00604 D71 3.10923 0.00009 0.00634 -0.01459 -0.00822 3.10101 D72 -1.08106 0.00010 0.00126 -0.00418 -0.00290 -1.08396 D73 -2.15170 0.00108 -0.05148 0.15884 0.10733 -2.04436 D74 1.04929 -0.00052 -0.05257 0.15124 0.09864 1.14793 D75 1.95406 0.00118 -0.04829 0.14144 0.09317 2.04722 D76 -1.12814 -0.00043 -0.04938 0.13384 0.08447 -1.04367 D77 -0.08302 0.00091 -0.04251 0.13207 0.08958 0.00656 D78 3.11797 -0.00069 -0.04360 0.12447 0.08088 -3.08433 D79 -2.98185 -0.00345 -0.07694 -0.07140 -0.14832 -3.13017 D80 0.10251 -0.00179 -0.07571 -0.06394 -0.13966 -0.03715 Item Value Threshold Converged? Maximum Force 0.003451 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.408718 0.001800 NO RMS Displacement 0.069747 0.001200 NO Predicted change in Energy=-6.232156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125407 -0.182883 0.063715 2 6 0 -0.083083 0.168584 1.554517 3 6 0 1.241018 -0.330975 2.181959 4 6 0 1.325763 -0.180620 3.683621 5 6 0 0.530231 -0.965779 4.520614 6 6 0 0.573365 -0.816591 5.901712 7 6 0 1.416760 0.121249 6.497853 8 6 0 2.224611 0.898780 5.665665 9 6 0 2.177517 0.746875 4.284467 10 1 0 2.823059 1.357643 3.662232 11 1 0 2.912917 1.613499 6.097770 12 6 0 1.449687 0.254030 8.016011 13 6 0 1.086791 1.669185 8.517875 14 1 0 1.082183 1.701494 9.609476 15 1 0 1.806785 2.403503 8.158626 16 1 0 0.095241 1.948851 8.161476 17 6 0 2.814009 -0.118208 8.580779 18 8 0 2.749011 -1.198694 9.400874 19 1 0 3.650949 -1.361492 9.723594 20 8 0 3.841952 0.481153 8.391122 21 1 0 0.733574 -0.457704 8.427951 22 1 0 -0.051651 -1.447705 6.524508 23 1 0 -0.131215 -1.709162 4.087441 24 1 0 1.360482 -1.387926 1.924180 25 1 0 2.075822 0.199487 1.711858 26 6 0 -0.307469 1.668762 1.771179 27 1 0 -0.338917 1.923172 2.831841 28 1 0 0.494597 2.254171 1.309697 29 1 0 -1.250565 1.987798 1.320498 30 1 0 -0.900839 -0.369144 2.049636 31 1 0 -1.078959 0.107981 -0.384122 32 1 0 0.668991 0.335986 -0.481906 33 1 0 0.006662 -1.256081 -0.097429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532257 0.000000 3 C 2.525076 1.548059 0.000000 4 C 3.899952 2.576795 1.511548 0.000000 5 C 4.572388 3.234295 2.525371 1.396389 0.000000 6 C 5.913720 4.505507 3.810268 2.427032 1.389802 7 C 6.623361 5.166076 4.343079 2.831838 2.424260 8 C 6.170447 4.770762 3.823082 2.429306 2.767425 9 C 4.897209 3.591289 2.541521 1.395259 2.387991 10 H 4.900612 3.781796 2.746906 2.146766 3.375228 11 H 6.990580 5.630714 4.680790 3.400887 3.849322 12 C 8.118549 6.641355 5.867021 4.355902 3.814595 13 C 8.739131 7.218640 6.645921 5.181592 4.819843 14 H 9.804626 8.281909 7.702218 6.222333 5.771959 15 H 8.714950 7.223622 6.596818 5.189869 5.120233 16 H 8.376557 6.844929 6.501156 5.108817 4.684032 17 C 9.010257 7.605508 6.592759 5.118684 4.734866 18 O 9.822254 8.453136 7.425611 5.979054 5.366020 19 H 10.438546 9.111418 7.984109 6.578922 6.080006 20 O 9.248059 7.889409 6.780717 5.378635 5.295464 21 H 8.412718 6.950054 6.267852 4.789167 3.945475 22 H 6.583849 5.226297 4.666456 3.401971 2.141596 23 H 4.303480 3.153403 2.722736 2.149953 1.085251 24 H 2.668581 2.154821 1.094471 2.134111 2.758440 25 H 2.776327 2.164851 1.095117 2.143577 3.411129 26 C 2.525306 1.532262 2.562323 3.121713 3.898966 27 H 3.484763 2.185312 2.828378 2.814716 3.457370 28 H 2.806440 2.177917 2.828598 3.500652 4.547453 29 H 2.749062 2.174240 3.510956 4.113861 4.704848 30 H 2.140064 1.096822 2.146280 2.768249 2.917133 31 H 1.092896 2.180313 3.487083 4.734186 5.272465 32 H 1.094530 2.177305 2.805036 4.248511 5.170981 33 H 1.093235 2.183266 2.752284 4.146442 4.656685 6 7 8 9 10 6 C 0.000000 7 C 1.395078 0.000000 8 C 2.392661 1.396322 0.000000 9 C 2.762826 2.422651 1.390324 0.000000 10 H 3.847555 3.398101 2.140663 1.084867 0.000000 11 H 3.378945 2.150665 1.082267 2.140074 2.450588 12 C 2.526743 1.524309 2.557409 3.833674 4.696755 13 C 3.645133 2.566218 3.165954 4.467895 5.166135 14 H 4.510782 3.505896 4.183675 5.519672 6.206334 15 H 4.121164 2.849381 2.941705 4.229772 4.726964 16 H 3.603166 2.802531 3.444698 4.561997 5.294687 17 C 3.561688 2.519568 3.143175 4.428520 5.135204 18 O 4.138063 3.456106 4.315805 5.503586 6.282702 19 H 4.937127 4.194702 4.859018 6.016670 6.694715 20 O 4.308708 3.097669 3.196611 4.439096 4.916175 21 H 2.556628 2.127723 3.419571 4.550213 5.511216 22 H 1.084816 2.149083 3.380085 3.847487 4.932196 23 H 2.141190 3.399517 3.852541 3.376564 4.279466 24 H 4.094721 4.816561 4.469279 3.285708 3.563440 25 H 4.565596 4.831794 4.017927 2.632165 2.388231 26 C 4.900423 5.263953 4.708643 3.652621 3.670569 27 H 4.214577 4.446231 3.956212 3.134682 3.317749 28 H 5.524707 5.684779 4.878985 3.735427 3.429274 29 H 5.672640 6.115851 5.669505 4.698590 4.740804 30 H 4.148731 5.039681 4.944869 3.964371 4.410178 31 H 6.564809 7.320545 6.938217 5.727874 5.758505 32 H 6.487538 7.022984 6.366264 5.016252 4.780969 33 H 6.041853 6.883543 6.540334 5.284454 5.375750 11 12 13 14 15 11 H 0.000000 12 C 2.769268 0.000000 13 C 3.032284 1.544741 0.000000 14 H 3.961238 2.183882 1.092088 0.000000 15 H 2.468757 2.183596 1.089346 1.767153 0.000000 16 H 3.508652 2.174419 1.090140 1.769729 1.770904 17 C 3.028849 1.522793 2.486365 2.714545 2.748043 18 O 4.341173 2.390919 3.430363 3.351555 3.925148 19 H 4.747827 3.220452 4.148936 3.999184 4.474959 20 O 2.721172 2.432124 3.003064 3.254219 2.809162 21 H 3.803835 1.090448 2.157894 2.485893 3.067707 22 H 4.282725 2.715603 3.870991 4.551929 4.577765 23 H 4.934393 4.667659 5.703114 6.602861 6.102820 24 H 5.370052 6.309864 7.273077 8.287686 7.310434 25 H 4.683629 6.335406 7.032785 8.100352 6.818423 26 C 5.393822 6.639803 6.889257 7.960596 6.768263 27 H 4.619157 5.732430 5.867549 6.928564 5.762759 28 H 5.402256 7.063102 7.256083 8.338887 6.975096 29 H 6.347992 7.424770 7.574100 8.615732 7.502013 30 H 5.904488 6.442899 7.067076 8.085238 7.234539 31 H 7.759934 8.773689 9.293728 10.348034 9.304595 32 H 7.068194 8.534096 9.107581 10.191728 8.957008 33 H 7.420329 8.377987 9.162277 10.204312 9.208444 16 17 18 19 20 16 H 0.000000 17 C 3.440966 0.000000 18 O 4.299493 1.358023 0.000000 19 H 5.103102 1.884741 0.971671 0.000000 20 O 4.030474 1.204936 2.244104 2.281952 0.000000 21 H 2.503994 2.113486 2.357462 3.317620 3.247279 22 H 3.773305 3.769326 4.022337 4.893959 4.729153 23 H 5.479972 5.603175 6.065381 6.796459 6.253416 24 H 7.186012 6.930746 7.606889 8.128825 7.174433 25 H 6.969975 6.915774 7.844046 8.312977 6.914559 26 C 6.409096 7.701138 8.704976 9.385756 7.902642 27 H 5.347351 6.867202 7.901489 8.614192 7.103850 28 H 6.870195 7.992277 9.081398 9.686550 8.030876 29 H 6.972208 8.582990 9.562573 10.288567 8.842931 30 H 6.612099 7.517904 8.249257 8.977369 7.964390 31 H 8.820135 9.776288 10.588054 11.255990 10.067747 32 H 8.811275 9.324144 10.215236 10.766881 9.424403 33 H 8.859398 9.191694 9.886431 10.475898 9.475386 21 22 23 24 25 21 H 0.000000 22 H 2.284683 0.000000 23 H 4.599351 2.452342 0.000000 24 H 6.599800 4.812557 2.647273 0.000000 25 H 6.880366 5.513708 3.762626 1.754045 0.000000 26 C 7.065284 5.689634 4.099574 3.485514 2.800422 27 H 6.175374 5.008105 3.848834 3.830819 3.171185 28 H 7.621083 6.418452 4.880114 3.793708 2.623687 29 H 7.773878 6.349945 4.751467 4.310164 3.796850 30 H 6.584986 4.680693 2.557463 2.483390 3.049253 31 H 9.014316 7.155745 4.918852 3.676529 3.788687 32 H 8.945371 7.265722 5.069704 3.039619 2.609675 33 H 8.593480 6.624965 4.211583 2.436619 3.110244 26 27 28 29 30 26 C 0.000000 27 H 1.091200 0.000000 28 H 1.094979 1.766700 0.000000 29 H 1.092853 1.766193 1.765406 0.000000 30 H 2.140721 2.486425 3.062112 2.491812 0.000000 31 H 2.770661 3.766298 3.154558 2.543402 2.486474 32 H 2.793950 3.809981 2.630530 3.108350 3.061091 33 H 3.484979 4.336784 3.813129 3.756845 2.494014 31 32 33 31 H 0.000000 32 H 1.765468 0.000000 33 H 1.766756 1.766686 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 5.355367 -0.479224 0.011735 2 6 0 3.927199 -0.017916 -0.297039 3 6 0 2.923190 -0.728526 0.642900 4 6 0 1.468033 -0.471063 0.325082 5 6 0 0.891607 -0.997030 -0.832931 6 6 0 -0.436108 -0.742312 -1.155174 7 6 0 -1.238391 0.045244 -0.329136 8 6 0 -0.670379 0.561608 0.837246 9 6 0 0.658561 0.305067 1.155217 10 1 0 1.071449 0.711083 2.072611 11 1 0 -1.274211 1.150331 1.515548 12 6 0 -2.694155 0.297881 -0.703896 13 6 0 -3.036773 1.795393 -0.866051 14 1 0 -4.076304 1.921462 -1.176113 15 1 0 -2.894619 2.328675 0.073138 16 1 0 -2.395037 2.245295 -1.623790 17 6 0 -3.647874 -0.302542 0.320219 18 8 0 -4.432198 -1.270907 -0.219534 19 1 0 -5.012734 -1.591068 0.490832 20 8 0 -3.762176 0.049217 1.466985 21 1 0 -2.887298 -0.209700 -1.649483 22 1 0 -0.856063 -1.172404 -2.058216 23 1 0 1.487871 -1.619399 -1.492397 24 1 0 3.112675 -1.805138 0.589325 25 1 0 3.132808 -0.427396 1.674725 26 6 0 3.817003 1.508874 -0.229245 27 1 0 2.819378 1.854239 -0.505256 28 1 0 4.029258 1.871131 0.782040 29 1 0 4.534999 1.978866 -0.905941 30 1 0 3.688474 -0.327555 -1.321808 31 1 0 6.073218 -0.034234 -0.681875 32 1 0 5.648883 -0.187383 1.024983 33 1 0 5.448564 -1.566016 -0.061490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6489208 0.2345166 0.2311551 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.8122794155 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= 513 RedAO= T EigKep= 1.19D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 7.25D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.014132 0.001077 -0.000221 Ang= 1.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.908106175 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062382 -0.000076904 0.000113105 2 6 0.000157351 -0.000559667 -0.000112619 3 6 -0.000496187 0.001075329 0.000383264 4 6 -0.001206541 -0.000133992 -0.000519524 5 6 -0.000254978 0.000367132 0.000076812 6 6 0.000089104 -0.000499369 -0.000226465 7 6 0.001930521 -0.000280511 0.000961458 8 6 0.000078052 -0.000251688 0.000832999 9 6 -0.000252825 0.000020879 0.000081140 10 1 -0.000254384 0.000224321 0.000099079 11 1 0.000242139 0.000163711 0.000323456 12 6 -0.000631791 0.000887335 0.000083850 13 6 0.000401557 -0.001625595 -0.001175394 14 1 -0.000025047 0.000141395 0.000158385 15 1 0.000204589 0.000286391 -0.000049941 16 1 -0.000414209 -0.000190510 -0.000494729 17 6 0.000317070 0.001567000 0.002749657 18 8 0.000788046 -0.000394723 -0.002166004 19 1 -0.000661320 0.000524775 -0.000204467 20 8 -0.000654838 -0.001188027 -0.001134323 21 1 -0.000324175 0.000357662 -0.000066455 22 1 -0.000062251 0.000059022 0.000130132 23 1 -0.000050664 0.000073878 0.000322961 24 1 0.000225670 -0.000455523 -0.000362915 25 1 0.000052675 0.000069736 0.000255512 26 6 0.000638501 -0.000621930 0.000025737 27 1 0.000155339 0.000148090 0.000252096 28 1 0.000007858 -0.000074132 -0.000072724 29 1 -0.000064848 0.000028137 0.000111577 30 1 -0.000042677 0.000244683 -0.000087989 31 1 0.000058724 0.000130437 0.000004880 32 1 0.000027120 -0.000033611 -0.000190912 33 1 -0.000039962 0.000016269 -0.000101642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749657 RMS 0.000614968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002274381 RMS 0.000508448 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 Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -5.82D-04 DEPred=-6.23D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 8.4853D-01 1.1231D+00 Trust test= 9.34D-01 RLast= 3.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 -1 1 1 1 0 -1 0 -1 0 1 1 0 0 0 0 Eigenvalues --- 0.00085 0.00229 0.00237 0.00238 0.00251 Eigenvalues --- 0.00332 0.00679 0.01163 0.01227 0.01704 Eigenvalues --- 0.01751 0.01764 0.01765 0.01770 0.01798 Eigenvalues --- 0.01804 0.02102 0.03411 0.03716 0.04035 Eigenvalues --- 0.04518 0.04716 0.04900 0.05141 0.05356 Eigenvalues --- 0.05373 0.05426 0.05440 0.05486 0.05562 Eigenvalues --- 0.05903 0.06166 0.09493 0.13180 0.14901 Eigenvalues --- 0.15735 0.15840 0.15975 0.15993 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16016 0.16033 Eigenvalues --- 0.16058 0.16113 0.16187 0.16808 0.17207 Eigenvalues --- 0.18557 0.19934 0.21898 0.22513 0.23008 Eigenvalues --- 0.24056 0.24419 0.24915 0.26023 0.26804 Eigenvalues --- 0.28192 0.28445 0.28528 0.28591 0.29508 Eigenvalues --- 0.32044 0.32581 0.34339 0.34682 0.34758 Eigenvalues --- 0.34792 0.34803 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34817 0.34823 Eigenvalues --- 0.34829 0.34867 0.35040 0.35361 0.36930 Eigenvalues --- 0.38280 0.40107 0.41313 0.41768 0.42141 Eigenvalues --- 0.42283 0.45495 0.78628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-1.22383809D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.74185 -0.02942 0.28757 Iteration 1 RMS(Cart)= 0.07622494 RMS(Int)= 0.00232443 Iteration 2 RMS(Cart)= 0.00366806 RMS(Int)= 0.00002935 Iteration 3 RMS(Cart)= 0.00001085 RMS(Int)= 0.00002866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89555 0.00016 -0.00038 0.00055 0.00017 2.89572 R2 2.06527 -0.00002 -0.00001 -0.00004 -0.00005 2.06522 R3 2.06836 0.00010 0.00004 0.00024 0.00028 2.06864 R4 2.06592 0.00000 0.00007 -0.00004 0.00003 2.06594 R5 2.92541 -0.00107 -0.00333 0.00244 -0.00089 2.92451 R6 2.89555 -0.00058 0.00003 -0.00244 -0.00241 2.89314 R7 2.07269 -0.00013 -0.00030 -0.00016 -0.00046 2.07223 R8 2.85641 -0.00024 -0.00037 -0.00096 -0.00133 2.85509 R9 2.06825 0.00055 0.00155 -0.00088 0.00067 2.06892 R10 2.06947 -0.00003 -0.00007 -0.00007 -0.00014 2.06934 R11 2.63879 0.00012 -0.00059 0.00089 0.00030 2.63910 R12 2.63666 0.00039 0.00073 -0.00066 0.00008 2.63674 R13 2.62635 -0.00014 0.00021 -0.00086 -0.00064 2.62570 R14 2.05083 -0.00015 0.00027 -0.00051 -0.00023 2.05060 R15 2.63632 0.00022 0.00063 -0.00035 0.00028 2.63659 R16 2.05001 0.00008 0.00018 -0.00013 0.00005 2.05005 R17 2.63867 -0.00115 -0.00030 -0.00151 -0.00181 2.63686 R18 2.88053 -0.00227 -0.00475 0.00246 -0.00230 2.87823 R19 2.62733 -0.00014 -0.00017 -0.00013 -0.00030 2.62703 R20 2.04519 0.00039 0.00029 0.00037 0.00066 2.04585 R21 2.05010 -0.00008 -0.00009 -0.00017 -0.00026 2.04984 R22 2.91914 -0.00182 0.00312 -0.00986 -0.00674 2.91240 R23 2.87766 -0.00060 -0.00220 0.00154 -0.00066 2.87700 R24 2.06065 -0.00004 -0.00092 0.00066 -0.00026 2.06039 R25 2.06375 0.00016 0.00024 0.00083 0.00107 2.06482 R26 2.05857 0.00034 0.00050 -0.00009 0.00041 2.05898 R27 2.06007 0.00049 0.00080 -0.00013 0.00067 2.06073 R28 2.56629 -0.00155 -0.00094 -0.00287 -0.00380 2.56249 R29 2.27700 -0.00097 -0.00051 -0.00102 -0.00154 2.27546 R30 1.83619 -0.00077 -0.00072 -0.00109 -0.00180 1.83439 R31 2.06207 0.00027 0.00068 0.00024 0.00093 2.06300 R32 2.06921 -0.00001 -0.00007 0.00011 0.00004 2.06925 R33 2.06519 0.00002 -0.00003 0.00007 0.00004 2.06523 A1 1.94093 -0.00012 -0.00044 -0.00027 -0.00071 1.94022 A2 1.93502 0.00022 0.00034 0.00076 0.00110 1.93612 A3 1.94470 0.00014 0.00047 0.00005 0.00052 1.94522 A4 1.87844 -0.00010 -0.00030 -0.00052 -0.00082 1.87762 A5 1.88206 -0.00001 0.00020 -0.00006 0.00015 1.88221 A6 1.87991 -0.00014 -0.00029 -0.00001 -0.00030 1.87961 A7 1.92192 0.00057 0.00099 0.00200 0.00299 1.92490 A8 1.93703 0.00035 0.00263 -0.00004 0.00260 1.93963 A9 1.88194 -0.00025 -0.00072 0.00372 0.00300 1.88495 A10 1.96480 -0.00116 -0.00571 -0.00164 -0.00737 1.95743 A11 1.87186 0.00029 0.00410 -0.00357 0.00052 1.87239 A12 1.88282 0.00021 -0.00110 -0.00039 -0.00152 1.88130 A13 2.00260 0.00022 0.00117 -0.00555 -0.00438 1.99822 A14 1.88550 0.00015 0.00344 -0.00142 0.00203 1.88753 A15 1.89834 -0.00016 -0.00056 -0.00107 -0.00166 1.89667 A16 1.90068 0.00007 0.00048 0.00685 0.00737 1.90804 A17 1.91298 -0.00027 -0.00291 -0.00132 -0.00426 1.90872 A18 1.85821 -0.00002 -0.00180 0.00316 0.00137 1.85958 A19 2.10320 0.00130 0.00140 -0.00102 0.00042 2.10362 A20 2.12724 -0.00113 -0.00204 0.00190 -0.00011 2.12713 A21 2.05267 -0.00017 0.00062 -0.00090 -0.00025 2.05241 A22 2.11485 -0.00028 -0.00118 0.00083 -0.00036 2.11448 A23 2.08649 0.00044 0.00132 -0.00072 0.00060 2.08709 A24 2.08184 -0.00016 -0.00014 -0.00012 -0.00026 2.08158 A25 2.11247 -0.00007 0.00043 -0.00071 -0.00030 2.11216 A26 2.08309 0.00015 0.00125 -0.00083 0.00042 2.08351 A27 2.08758 -0.00007 -0.00166 0.00160 -0.00006 2.08751 A28 2.05944 0.00063 0.00082 0.00040 0.00126 2.06070 A29 2.09118 0.00031 0.00104 -0.00075 0.00036 2.09154 A30 2.13244 -0.00094 -0.00202 0.00044 -0.00151 2.13093 A31 2.10789 -0.00050 -0.00141 0.00032 -0.00112 2.10677 A32 2.09178 0.00006 -0.00042 0.00081 0.00039 2.09216 A33 2.08327 0.00044 0.00182 -0.00095 0.00087 2.08414 A34 2.11895 0.00039 0.00074 0.00009 0.00083 2.11978 A35 2.08346 -0.00010 -0.00098 0.00111 0.00014 2.08360 A36 2.08074 -0.00029 0.00024 -0.00122 -0.00097 2.07977 A37 1.98046 -0.00085 -0.00822 0.00700 -0.00124 1.97922 A38 1.94705 -0.00127 0.00604 -0.01643 -0.01035 1.93670 A39 1.88095 0.00056 0.00431 -0.00333 0.00119 1.88214 A40 1.89012 0.00165 0.00072 0.00104 0.00165 1.89177 A41 1.89751 -0.00028 -0.00594 0.01103 0.00508 1.90259 A42 1.86368 0.00024 0.00319 0.00106 0.00433 1.86801 A43 1.93140 0.00032 0.00285 -0.00276 0.00010 1.93149 A44 1.93385 0.00018 0.00064 0.00037 0.00104 1.93489 A45 1.92035 -0.00071 -0.00583 0.00521 -0.00062 1.91974 A46 1.88860 -0.00014 0.00242 -0.00398 -0.00154 1.88707 A47 1.89163 0.00020 0.00116 -0.00115 0.00000 1.89163 A48 1.89697 0.00016 -0.00124 0.00221 0.00100 1.89797 A49 1.95581 0.00014 -0.00172 0.00205 0.00029 1.95611 A50 2.19489 -0.00028 0.00139 -0.00265 -0.00129 2.19360 A51 2.13134 0.00022 0.00026 0.00136 0.00159 2.13293 A52 1.86444 -0.00056 -0.00070 -0.00080 -0.00149 1.86295 A53 1.94973 0.00009 -0.00229 0.00087 -0.00142 1.94830 A54 1.93540 -0.00017 -0.00035 0.00055 0.00020 1.93560 A55 1.93251 0.00009 0.00179 -0.00136 0.00044 1.93295 A56 1.88191 -0.00001 0.00038 -0.00011 0.00028 1.88219 A57 1.88380 -0.00005 0.00020 -0.00016 0.00004 1.88384 A58 1.87784 0.00004 0.00034 0.00020 0.00054 1.87837 D1 3.08157 0.00051 0.01324 -0.00818 0.00506 3.08663 D2 -1.01410 -0.00032 0.00847 -0.00887 -0.00040 -1.01450 D3 1.04454 -0.00001 0.00819 -0.00713 0.00106 1.04560 D4 -1.11236 0.00045 0.01279 -0.00851 0.00429 -1.10807 D5 1.07516 -0.00038 0.00802 -0.00919 -0.00117 1.07399 D6 3.13379 -0.00007 0.00775 -0.00745 0.00029 3.13408 D7 0.98124 0.00050 0.01296 -0.00797 0.00500 0.98624 D8 -3.11443 -0.00032 0.00819 -0.00866 -0.00046 -3.11489 D9 -1.05580 -0.00002 0.00792 -0.00691 0.00100 -1.05479 D10 -3.02490 -0.00021 -0.01815 0.00646 -0.01167 -3.03657 D11 -0.90128 0.00014 -0.01413 0.01053 -0.00361 -0.90489 D12 1.10898 0.00011 -0.01473 0.01294 -0.00179 1.10719 D13 1.08668 -0.00026 -0.01816 0.00620 -0.01194 1.07474 D14 -3.07288 0.00010 -0.01415 0.01026 -0.00388 -3.07676 D15 -1.06262 0.00006 -0.01475 0.01268 -0.00206 -1.06468 D16 -0.98158 -0.00004 -0.01610 0.00993 -0.00617 -0.98776 D17 1.14204 0.00032 -0.01208 0.01399 0.00189 1.14393 D18 -3.13088 0.00029 -0.01268 0.01641 0.00371 -3.12718 D19 3.08239 0.00008 0.01316 -0.00413 0.00904 3.09143 D20 -1.10103 0.00001 0.01187 -0.00330 0.00857 -1.09246 D21 0.98220 0.00001 0.01324 -0.00358 0.00965 0.99185 D22 -1.03754 0.00023 0.01220 -0.00274 0.00946 -1.02808 D23 1.06223 0.00016 0.01090 -0.00192 0.00899 1.07121 D24 -3.13773 0.00017 0.01227 -0.00220 0.01007 -3.12766 D25 1.02429 0.00005 0.01321 -0.00837 0.00484 1.02913 D26 3.12406 -0.00002 0.01192 -0.00755 0.00437 3.12842 D27 -1.07590 -0.00002 0.01329 -0.00783 0.00545 -1.07045 D28 1.21123 0.00053 -0.00713 0.11815 0.11102 1.32225 D29 -1.91623 0.00033 -0.01609 0.12040 0.10429 -1.81193 D30 -0.90410 0.00013 -0.01278 0.11865 0.10588 -0.79823 D31 2.25163 -0.00007 -0.02174 0.12090 0.09915 2.35078 D32 -2.93052 0.00027 -0.00929 0.11173 0.10246 -2.82806 D33 0.22521 0.00007 -0.01825 0.11398 0.09573 0.32094 D34 -3.11421 -0.00038 -0.01267 -0.00057 -0.01321 -3.12742 D35 0.03186 -0.00022 -0.01291 0.00357 -0.00931 0.02255 D36 0.01384 -0.00019 -0.00405 -0.00270 -0.00677 0.00707 D37 -3.12328 -0.00004 -0.00429 0.00143 -0.00286 -3.12614 D38 3.11481 0.00030 0.01181 -0.00048 0.01134 3.12616 D39 -0.03539 0.00037 0.01493 -0.00291 0.01204 -0.02335 D40 -0.01303 0.00009 0.00310 0.00171 0.00480 -0.00823 D41 3.11995 0.00016 0.00622 -0.00072 0.00550 3.12545 D42 -0.00311 0.00022 0.00279 0.00204 0.00485 0.00174 D43 -3.13317 -0.00005 -0.00005 -0.00387 -0.00389 -3.13707 D44 3.13403 0.00007 0.00303 -0.00209 0.00095 3.13498 D45 0.00396 -0.00021 0.00019 -0.00799 -0.00778 -0.00382 D46 -0.00869 -0.00015 -0.00043 -0.00028 -0.00072 -0.00940 D47 -3.13337 -0.00053 -0.01671 -0.00661 -0.02326 3.12656 D48 3.12135 0.00012 0.00243 0.00562 0.00804 3.12939 D49 -0.00333 -0.00025 -0.01385 -0.00071 -0.01450 -0.01783 D50 0.00950 0.00006 -0.00054 -0.00071 -0.00125 0.00825 D51 -3.10788 -0.00008 -0.00002 -0.00888 -0.00891 -3.11680 D52 3.13375 0.00045 0.01605 0.00577 0.02186 -3.12758 D53 0.01637 0.00032 0.01656 -0.00241 0.01419 0.03056 D54 -2.11880 0.00074 0.01605 -0.03136 -0.01529 -2.13410 D55 2.02370 0.00017 0.01671 -0.02532 -0.00868 2.01502 D56 -0.01679 0.00025 0.00648 -0.01540 -0.00885 -0.02563 D57 1.04043 0.00033 -0.00085 -0.03795 -0.03880 1.00163 D58 -1.10025 -0.00024 -0.00019 -0.03192 -0.03219 -1.13244 D59 -3.14073 -0.00016 -0.01042 -0.02200 -0.03236 3.11009 D60 0.00145 -0.00003 -0.00085 -0.00002 -0.00086 0.00058 D61 -3.13155 -0.00010 -0.00397 0.00240 -0.00156 -3.13311 D62 3.11894 0.00010 -0.00140 0.00814 0.00676 3.12571 D63 -0.01405 0.00003 -0.00451 0.01056 0.00606 -0.00799 D64 3.09866 0.00023 -0.00251 0.00382 0.00129 3.09995 D65 -1.08955 0.00038 0.00288 -0.00275 0.00010 -1.08945 D66 1.00867 0.00023 -0.00199 0.00365 0.00162 1.01028 D67 -1.01271 -0.00076 0.00009 -0.01178 -0.01171 -1.02441 D68 1.08227 -0.00061 0.00548 -0.01835 -0.01289 1.06938 D69 -3.10270 -0.00076 0.00061 -0.01195 -0.01138 -3.11408 D70 1.00604 0.00026 0.00109 -0.00413 -0.00297 1.00306 D71 3.10101 0.00041 0.00649 -0.01069 -0.00416 3.09685 D72 -1.08396 0.00026 0.00161 -0.00430 -0.00264 -1.08660 D73 -2.04436 0.00080 -0.06317 0.20765 0.14451 -1.89985 D74 1.14793 -0.00087 -0.06167 0.19070 0.12906 1.27698 D75 2.04722 0.00157 -0.05732 0.20929 0.15197 2.19919 D76 -1.04367 -0.00010 -0.05582 0.19234 0.13652 -0.90715 D77 0.00656 0.00093 -0.05240 0.19532 0.14289 0.14945 D78 -3.08433 -0.00074 -0.05091 0.17836 0.12743 -2.95690 D79 -3.13017 -0.00055 -0.01471 -0.02463 -0.03934 3.11367 D80 -0.03715 0.00103 -0.01609 -0.00852 -0.02460 -0.06175 Item Value Threshold Converged? Maximum Force 0.002274 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.300817 0.001800 NO RMS Displacement 0.076817 0.001200 NO Predicted change in Energy=-3.406926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138366 -0.163098 0.072741 2 6 0 -0.079584 0.189149 1.562895 3 6 0 1.209825 -0.383228 2.199159 4 6 0 1.296600 -0.214871 3.698087 5 6 0 0.545321 -1.029363 4.548106 6 6 0 0.602486 -0.874681 5.927747 7 6 0 1.411848 0.102036 6.508790 8 6 0 2.171825 0.912425 5.664547 9 6 0 2.112434 0.753131 4.284816 10 1 0 2.719945 1.391568 3.652390 11 1 0 2.827465 1.664249 6.085206 12 6 0 1.439019 0.261001 8.023322 13 6 0 1.047542 1.674166 8.497585 14 1 0 1.040931 1.726624 9.588958 15 1 0 1.753015 2.417150 8.126868 16 1 0 0.050403 1.926196 8.135132 17 6 0 2.816861 -0.068278 8.580961 18 8 0 2.822486 -1.237189 9.268260 19 1 0 3.735353 -1.382999 9.564408 20 8 0 3.799267 0.620305 8.477801 21 1 0 0.741737 -0.461882 8.447598 22 1 0 0.009874 -1.526078 6.561285 23 1 0 -0.089089 -1.802364 4.126802 24 1 0 1.269482 -1.447684 1.950114 25 1 0 2.075140 0.095942 1.729318 26 6 0 -0.208506 1.699373 1.778588 27 1 0 -0.218284 1.954893 2.839909 28 1 0 0.626335 2.233211 1.312664 29 1 0 -1.132379 2.076650 1.333062 30 1 0 -0.929823 -0.293948 2.059076 31 1 0 -1.070100 0.186507 -0.378930 32 1 0 0.688600 0.303196 -0.472249 33 1 0 -0.073790 -1.242871 -0.085729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532349 0.000000 3 C 2.527396 1.547587 0.000000 4 C 3.899351 2.572190 1.510847 0.000000 5 C 4.609418 3.284321 2.525194 1.396549 0.000000 6 C 5.944435 4.544104 3.809560 2.426628 1.389461 7 C 6.625419 5.166608 4.341568 2.830859 2.423884 8 C 6.145081 4.734503 3.822705 2.429769 2.768121 9 C 4.862834 3.540039 2.540863 1.395301 2.387981 10 H 4.837439 3.694478 2.746315 2.146776 3.375234 11 H 6.948747 5.574778 4.680842 3.401908 3.850507 12 C 8.116633 6.636899 5.864165 4.353664 3.813248 13 C 8.704017 7.180920 6.627923 5.163881 4.812450 14 H 9.773443 8.248459 7.686946 6.207829 5.766393 15 H 8.666254 7.169948 6.578366 5.172035 5.113171 16 H 8.330842 6.799156 6.474061 5.081785 4.674080 17 C 9.007340 7.596638 6.588562 5.116165 4.727314 18 O 9.719974 8.356381 7.300830 5.865176 5.244857 19 H 10.324030 9.002756 7.850142 6.459548 5.955220 20 O 9.314704 7.940233 6.865394 5.459536 5.362096 21 H 8.426274 6.964018 6.266441 4.788188 3.945460 22 H 6.631809 5.285254 4.666275 3.401886 2.141569 23 H 4.373218 3.246512 2.723405 2.150364 1.085129 24 H 2.675206 2.156187 1.094828 2.139152 2.729279 25 H 2.776861 2.163151 1.095046 2.139808 3.398856 26 C 2.526585 1.530986 2.554559 3.100669 3.960364 27 H 3.485612 2.183542 2.813693 2.781945 3.522331 28 H 2.804366 2.176953 2.823488 3.483188 4.595545 29 H 2.755529 2.173444 3.505288 4.091986 4.774778 30 H 2.142208 1.096579 2.146086 2.765785 2.985323 31 H 1.092867 2.179866 3.488438 4.731220 5.325750 32 H 1.094676 2.178285 2.807005 4.246147 5.196173 33 H 1.093249 2.183730 2.758146 4.153554 4.679883 6 7 8 9 10 6 C 0.000000 7 C 1.395225 0.000000 8 C 2.392874 1.395364 0.000000 9 C 2.762053 2.420910 1.390165 0.000000 10 H 3.846656 3.396031 2.139810 1.084727 0.000000 11 H 3.379569 2.150326 1.082616 2.140750 2.450410 12 C 2.526063 1.523094 2.554442 3.830418 4.692973 13 C 3.646747 2.561175 3.141713 4.441815 5.133488 14 H 4.512593 3.502043 4.164474 5.498157 6.178527 15 H 4.122621 2.845053 2.915926 4.202321 4.691239 16 H 3.608636 2.797513 3.410565 4.522498 5.244736 17 C 3.548702 2.509375 3.143775 4.430326 5.141143 18 O 4.027262 3.376107 4.246287 5.412972 6.201522 19 H 4.826857 4.115921 4.787746 5.922078 6.609177 20 O 4.353983 3.137734 3.263174 4.521523 5.004435 21 H 2.557234 2.127447 3.417491 4.547947 5.508412 22 H 1.084840 2.149196 3.380010 3.846799 4.931411 23 H 2.140625 3.399032 3.853112 3.376719 4.279830 24 H 4.073668 4.816993 4.492365 3.317377 3.614268 25 H 4.553857 4.825281 4.020201 2.638912 2.406788 26 C 4.949644 5.248984 4.624493 3.544477 3.490230 27 H 4.267891 4.421662 3.844208 2.994034 3.100105 28 H 5.564040 5.670860 4.803321 3.637694 3.250521 29 H 5.729855 6.095929 5.570901 4.581852 4.548519 30 H 4.201408 5.043825 4.906625 3.912240 4.324398 31 H 6.610434 7.321741 6.896423 5.674515 5.662876 32 H 6.508053 7.021286 6.342821 4.985922 4.724783 33 H 6.062574 6.892283 6.538636 5.278756 5.358989 11 12 13 14 15 11 H 0.000000 12 C 2.766438 0.000000 13 C 2.997964 1.541174 0.000000 14 H 3.933430 2.181226 1.092654 0.000000 15 H 2.426867 2.181352 1.089564 1.766805 0.000000 16 H 3.461630 2.171090 1.090494 1.770476 1.772003 17 C 3.038183 1.522443 2.484663 2.718761 2.741409 18 O 4.306995 2.389231 3.495762 3.472891 3.975014 19 H 4.713261 3.217271 4.208170 4.114641 4.520765 20 O 2.785450 2.430313 2.946694 3.172858 2.745715 21 H 3.801525 1.090309 2.158406 2.486318 3.068286 22 H 4.282950 2.715449 3.881698 4.561794 4.586790 23 H 4.935488 4.666418 5.699292 6.600444 6.099031 24 H 5.404667 6.311275 7.257036 8.275289 7.302262 25 H 4.690346 6.328220 7.025395 8.093371 6.813253 26 C 5.269280 6.616642 6.835437 7.909723 6.683070 27 H 4.460158 5.699447 5.804344 6.869308 5.661416 28 H 5.286383 7.041519 7.218935 8.302142 6.909169 29 H 6.199460 7.393798 7.499629 8.544332 7.388994 30 H 5.844781 6.441398 7.016968 8.041499 7.166992 31 H 7.691540 8.769211 9.246083 10.304718 9.235494 32 H 7.030465 8.528753 9.081097 10.167506 8.918890 33 H 7.412764 8.384922 9.134537 10.181360 9.174951 16 17 18 19 20 16 H 0.000000 17 C 3.439473 0.000000 18 O 4.356079 1.356010 0.000000 19 H 5.154848 1.881299 0.970717 0.000000 20 O 3.984564 1.204122 2.242590 2.279918 0.000000 21 H 2.505692 2.116329 2.367299 3.325276 3.243537 22 H 3.794316 3.752792 3.914328 4.787319 4.758098 23 H 5.476160 5.593848 5.935594 6.661065 6.318214 24 H 7.150081 6.947321 7.484076 8.003885 7.299800 25 H 6.963034 6.893629 7.692295 8.144458 6.984954 26 C 6.365857 7.651778 8.596830 9.256027 7.880741 27 H 5.302113 6.801838 7.794830 8.484790 7.050366 28 H 6.853614 7.932427 8.953115 9.530700 8.000509 29 H 6.905778 8.528145 9.465192 10.169515 8.802804 30 H 6.542808 7.524862 8.181800 8.903926 8.024972 31 H 8.761923 9.770007 10.499877 11.154627 10.116353 32 H 8.782280 9.307422 10.089786 10.623580 9.480517 33 H 8.811411 9.211246 9.792117 10.375661 9.581547 21 22 23 24 25 21 H 0.000000 22 H 2.286114 0.000000 23 H 4.599613 2.452108 0.000000 24 H 6.592998 4.780758 2.590267 0.000000 25 H 6.872003 5.499470 3.746383 1.755168 0.000000 26 C 7.074580 5.772816 4.217882 3.481068 2.790781 27 H 6.181312 5.100770 3.973634 3.818732 3.154189 28 H 7.627852 6.485391 4.971626 3.790642 2.615445 29 H 7.782871 6.451256 4.892871 4.309364 3.790568 30 H 6.605719 4.761413 2.694001 2.485945 3.048041 31 H 9.033868 7.229514 5.021914 3.683568 3.787539 32 H 8.952757 7.299145 5.117564 3.044807 2.610048 33 H 8.607712 6.653570 4.249551 2.447649 3.115239 26 27 28 29 30 26 C 0.000000 27 H 1.091691 0.000000 28 H 1.095002 1.767292 0.000000 29 H 1.092873 1.766630 1.765787 0.000000 30 H 2.138294 2.484608 3.060276 2.487542 0.000000 31 H 2.772362 3.770107 3.150933 2.550968 2.488853 32 H 2.796494 3.810635 2.629591 3.117732 3.063247 33 H 3.485775 4.336581 3.811669 3.762021 2.496685 31 32 33 31 H 0.000000 32 H 1.765035 0.000000 33 H 1.766840 1.766624 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 5.353659 -0.438802 0.046527 2 6 0 3.919865 -0.012445 -0.285958 3 6 0 2.918308 -0.709762 0.665702 4 6 0 1.464828 -0.468565 0.331219 5 6 0 0.865160 -1.128814 -0.743406 6 6 0 -0.465871 -0.904143 -1.072775 7 6 0 -1.246451 -0.008933 -0.340693 8 6 0 -0.654959 0.646457 0.739882 9 6 0 0.676747 0.417505 1.066525 10 1 0 1.108924 0.934562 1.916530 11 1 0 -1.240182 1.329790 1.342069 12 6 0 -2.697162 0.231585 -0.737434 13 6 0 -3.010056 1.708377 -1.047913 14 1 0 -4.048611 1.823624 -1.367309 15 1 0 -2.855192 2.331208 -0.167431 16 1 0 -2.362232 2.066366 -1.848753 17 6 0 -3.646220 -0.241049 0.355150 18 8 0 -4.322463 -1.359561 -0.005944 19 1 0 -4.880137 -1.605273 0.749646 20 8 0 -3.830271 0.307348 1.411227 21 1 0 -2.905258 -0.369344 -1.623072 22 1 0 -0.903767 -1.435898 -1.910846 23 1 0 1.444314 -1.835898 -1.328313 24 1 0 3.121040 -1.785464 0.645397 25 1 0 3.115763 -0.374475 1.689283 26 6 0 3.776803 1.511597 -0.258593 27 1 0 2.771128 1.826548 -0.543570 28 1 0 3.980504 1.905175 0.742722 29 1 0 4.484012 1.979319 -0.948131 30 1 0 3.692708 -0.352067 -1.303573 31 1 0 6.068637 0.002194 -0.652534 32 1 0 5.634073 -0.115592 1.054108 33 1 0 5.468251 -1.525122 0.002116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6301270 0.2370848 0.2319122 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.0445072365 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= 513 RedAO= T EigKep= 1.14D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 6.86D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998730 0.050370 0.000126 -0.000811 Ang= 5.78 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.908481243 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082616 0.000047672 0.000162630 2 6 0.000382085 -0.000339460 0.000089151 3 6 -0.000404336 0.001487422 0.000046262 4 6 -0.000559240 -0.001931813 -0.000112016 5 6 0.000225636 0.000212255 -0.000099892 6 6 -0.000295839 -0.000054183 -0.000028739 7 6 -0.000240838 -0.000191849 0.000409581 8 6 0.000124977 -0.000046568 0.000374222 9 6 0.000429562 0.000062087 -0.000041960 10 1 -0.000094821 0.000099029 0.000049415 11 1 0.000340330 0.000060366 0.000272707 12 6 0.000888596 0.001800520 0.001341229 13 6 -0.000699002 -0.000738470 -0.000920647 14 1 0.000002064 0.000129023 -0.000228488 15 1 -0.000024344 0.000064128 0.000128452 16 1 -0.000278982 -0.000001549 -0.000375062 17 6 -0.001364272 0.000219339 0.002283228 18 8 0.000578182 -0.001130668 -0.002214773 19 1 0.000064342 0.000258531 0.000663823 20 8 0.000801721 -0.000235557 -0.001558251 21 1 -0.000059598 0.000017999 -0.000074589 22 1 0.000165781 0.000000696 0.000117017 23 1 -0.000041237 0.000032410 0.000098764 24 1 0.000267704 -0.000058952 0.000374409 25 1 0.000074334 -0.000035102 -0.000247890 26 6 -0.000131216 0.000121109 -0.000061297 27 1 0.000016091 0.000201683 -0.000285532 28 1 -0.000039194 -0.000045134 -0.000105113 29 1 -0.000021245 0.000137775 0.000054661 30 1 -0.000133348 -0.000165368 -0.000087827 31 1 0.000003230 0.000067086 -0.000003772 32 1 0.000000980 -0.000059807 0.000015227 33 1 -0.000060721 0.000015347 -0.000034930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283228 RMS 0.000583180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002695525 RMS 0.000453387 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 18 19 DE= -3.75D-04 DEPred=-3.41D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-01 DXNew= 1.4270D+00 1.3088D+00 Trust test= 1.10D+00 RLast= 4.36D-01 DXMaxT set to 1.31D+00 ITU= 1 1 0 0 -1 1 1 1 0 -1 0 -1 0 1 1 0 0 0 0 Eigenvalues --- 0.00057 0.00214 0.00237 0.00238 0.00263 Eigenvalues --- 0.00331 0.00653 0.01179 0.01352 0.01716 Eigenvalues --- 0.01763 0.01765 0.01767 0.01792 0.01803 Eigenvalues --- 0.01857 0.02115 0.03356 0.03818 0.04192 Eigenvalues --- 0.04496 0.04722 0.04931 0.05155 0.05362 Eigenvalues --- 0.05371 0.05392 0.05447 0.05464 0.05511 Eigenvalues --- 0.05566 0.06194 0.09445 0.13256 0.15278 Eigenvalues --- 0.15740 0.15895 0.15954 0.15989 0.15998 Eigenvalues --- 0.16000 0.16003 0.16008 0.16021 0.16029 Eigenvalues --- 0.16052 0.16073 0.16406 0.16843 0.17117 Eigenvalues --- 0.18679 0.19894 0.22127 0.22744 0.23044 Eigenvalues --- 0.24136 0.24454 0.24857 0.25828 0.26632 Eigenvalues --- 0.28259 0.28439 0.28508 0.28900 0.29450 Eigenvalues --- 0.31476 0.32696 0.34514 0.34685 0.34771 Eigenvalues --- 0.34795 0.34803 0.34810 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34820 0.34827 Eigenvalues --- 0.34847 0.34899 0.35125 0.35525 0.37348 Eigenvalues --- 0.38287 0.39892 0.41496 0.41769 0.42192 Eigenvalues --- 0.42230 0.45717 0.79477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-1.14621333D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.55773 -0.60009 -0.00522 0.04757 Iteration 1 RMS(Cart)= 0.12343276 RMS(Int)= 0.03084922 Iteration 2 RMS(Cart)= 0.05091807 RMS(Int)= 0.00311815 Iteration 3 RMS(Cart)= 0.00423933 RMS(Int)= 0.00006491 Iteration 4 RMS(Cart)= 0.00001829 RMS(Int)= 0.00006391 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89572 -0.00015 0.00003 0.00045 0.00048 2.89620 R2 2.06522 0.00002 -0.00003 -0.00002 -0.00005 2.06517 R3 2.06864 -0.00003 0.00016 -0.00001 0.00015 2.06879 R4 2.06594 -0.00001 0.00003 -0.00008 -0.00005 2.06589 R5 2.92451 0.00000 -0.00105 0.00257 0.00152 2.92604 R6 2.89314 0.00037 -0.00134 -0.00039 -0.00173 2.89141 R7 2.07223 0.00013 -0.00031 0.00012 -0.00019 2.07204 R8 2.85509 -0.00007 -0.00080 -0.00097 -0.00177 2.85331 R9 2.06892 -0.00001 0.00063 -0.00083 -0.00020 2.06872 R10 2.06934 0.00015 -0.00009 0.00047 0.00038 2.06972 R11 2.63910 0.00000 0.00007 0.00035 0.00042 2.63951 R12 2.63674 0.00049 0.00017 0.00074 0.00090 2.63764 R13 2.62570 0.00022 -0.00032 -0.00004 -0.00037 2.62533 R14 2.05060 -0.00004 -0.00008 -0.00074 -0.00083 2.04977 R15 2.63659 0.00006 0.00026 0.00119 0.00145 2.63805 R16 2.05005 -0.00002 0.00006 -0.00078 -0.00073 2.04933 R17 2.63686 -0.00032 -0.00106 -0.00143 -0.00248 2.63437 R18 2.87823 -0.00091 -0.00207 0.00453 0.00247 2.88070 R19 2.62703 0.00000 -0.00020 0.00023 0.00004 2.62707 R20 2.04585 0.00035 0.00042 0.00124 0.00166 2.04751 R21 2.04984 -0.00002 -0.00016 -0.00033 -0.00049 2.04935 R22 2.91240 -0.00068 -0.00325 -0.01222 -0.01546 2.89693 R23 2.87700 -0.00005 -0.00073 0.00161 0.00088 2.87788 R24 2.06039 0.00000 -0.00030 0.00042 0.00012 2.06051 R25 2.06482 -0.00022 0.00064 0.00058 0.00122 2.06604 R26 2.05898 -0.00002 0.00031 -0.00010 0.00021 2.05918 R27 2.06073 0.00038 0.00050 0.00056 0.00106 2.06180 R28 2.56249 -0.00003 -0.00228 -0.00207 -0.00435 2.55814 R29 2.27546 0.00065 -0.00094 0.00006 -0.00088 2.27458 R30 1.83439 0.00022 -0.00112 -0.00024 -0.00137 1.83302 R31 2.06300 -0.00023 0.00063 -0.00073 -0.00010 2.06290 R32 2.06925 0.00000 0.00001 0.00002 0.00003 2.06928 R33 2.06523 0.00004 0.00002 0.00016 0.00018 2.06541 A1 1.94022 -0.00004 -0.00047 -0.00097 -0.00143 1.93879 A2 1.93612 0.00001 0.00067 0.00031 0.00098 1.93710 A3 1.94522 0.00007 0.00037 0.00106 0.00142 1.94664 A4 1.87762 0.00000 -0.00051 -0.00042 -0.00092 1.87670 A5 1.88221 -0.00001 0.00012 0.00001 0.00012 1.88233 A6 1.87961 -0.00003 -0.00021 -0.00002 -0.00024 1.87937 A7 1.92490 -0.00009 0.00183 -0.00104 0.00078 1.92568 A8 1.93963 -0.00042 0.00188 -0.00514 -0.00325 1.93638 A9 1.88495 0.00005 0.00155 0.00225 0.00381 1.88876 A10 1.95743 0.00040 -0.00505 0.00191 -0.00315 1.95429 A11 1.87239 -0.00007 0.00097 -0.00124 -0.00028 1.87210 A12 1.88130 0.00012 -0.00103 0.00355 0.00252 1.88382 A13 1.99822 0.00127 -0.00225 0.00348 0.00123 1.99945 A14 1.88753 0.00003 0.00170 -0.00167 0.00003 1.88757 A15 1.89667 -0.00051 -0.00102 -0.00167 -0.00271 1.89397 A16 1.90804 -0.00093 0.00419 -0.00495 -0.00075 1.90729 A17 1.90872 -0.00002 -0.00285 0.00306 0.00019 1.90891 A18 1.85958 0.00009 0.00046 0.00163 0.00210 1.86168 A19 2.10362 0.00085 0.00047 0.00427 0.00474 2.10836 A20 2.12713 -0.00079 -0.00040 -0.00287 -0.00326 2.12387 A21 2.05241 -0.00006 -0.00004 -0.00142 -0.00147 2.05094 A22 2.11448 -0.00004 -0.00040 0.00070 0.00029 2.11478 A23 2.08709 0.00011 0.00055 0.00003 0.00058 2.08767 A24 2.08158 -0.00008 -0.00017 -0.00076 -0.00093 2.08065 A25 2.11216 -0.00014 -0.00010 -0.00025 -0.00035 2.11181 A26 2.08351 0.00023 0.00044 -0.00055 -0.00012 2.08339 A27 2.08751 -0.00009 -0.00031 0.00080 0.00047 2.08798 A28 2.06070 0.00034 0.00084 0.00006 0.00087 2.06158 A29 2.09154 0.00073 0.00037 0.00388 0.00418 2.09572 A30 2.13093 -0.00108 -0.00117 -0.00391 -0.00514 2.12579 A31 2.10677 -0.00017 -0.00086 -0.00021 -0.00107 2.10570 A32 2.09216 -0.00006 0.00015 0.00016 0.00028 2.09244 A33 2.08414 0.00023 0.00078 0.00013 0.00089 2.08502 A34 2.11978 0.00007 0.00059 0.00106 0.00165 2.12143 A35 2.08360 0.00002 -0.00008 0.00100 0.00091 2.08452 A36 2.07977 -0.00009 -0.00050 -0.00204 -0.00254 2.07723 A37 1.97922 -0.00087 -0.00205 0.00117 -0.00070 1.97852 A38 1.93670 -0.00183 -0.00477 -0.02625 -0.03103 1.90567 A39 1.88214 0.00062 0.00138 -0.00535 -0.00404 1.87810 A40 1.89177 0.00270 0.00104 0.02098 0.02187 1.91364 A41 1.90259 -0.00046 0.00185 0.01188 0.01362 1.91621 A42 1.86801 -0.00014 0.00294 -0.00230 0.00023 1.86823 A43 1.93149 0.00024 0.00053 -0.00037 0.00016 1.93165 A44 1.93489 0.00016 0.00068 0.00116 0.00184 1.93673 A45 1.91974 -0.00033 -0.00130 0.00399 0.00268 1.92242 A46 1.88707 -0.00017 -0.00046 -0.00541 -0.00587 1.88120 A47 1.89163 0.00010 0.00019 -0.00062 -0.00043 1.89120 A48 1.89797 0.00001 0.00035 0.00110 0.00144 1.89941 A49 1.95611 0.00050 -0.00012 0.00275 0.00229 1.95840 A50 2.19360 -0.00050 -0.00049 -0.00258 -0.00340 2.19020 A51 2.13293 0.00005 0.00093 0.00102 0.00161 2.13454 A52 1.86295 0.00010 -0.00095 0.00124 0.00029 1.86324 A53 1.94830 0.00038 -0.00117 0.00493 0.00376 1.95206 A54 1.93560 -0.00019 0.00005 -0.00226 -0.00221 1.93339 A55 1.93295 0.00015 0.00054 -0.00062 -0.00008 1.93287 A56 1.88219 -0.00009 0.00022 -0.00016 0.00006 1.88224 A57 1.88384 -0.00022 0.00005 -0.00110 -0.00105 1.88279 A58 1.87837 -0.00005 0.00035 -0.00095 -0.00060 1.87777 D1 3.08663 -0.00004 0.00500 0.01749 0.02250 3.10913 D2 -1.01450 0.00012 0.00117 0.01550 0.01667 -0.99783 D3 1.04560 0.00006 0.00194 0.01825 0.02019 1.06579 D4 -1.10807 -0.00006 0.00450 0.01654 0.02104 -1.08703 D5 1.07399 0.00010 0.00067 0.01454 0.01521 1.08919 D6 3.13408 0.00004 0.00144 0.01729 0.01873 -3.13038 D7 0.98624 -0.00005 0.00492 0.01743 0.02235 1.00859 D8 -3.11489 0.00011 0.00109 0.01543 0.01652 -3.09837 D9 -1.05479 0.00005 0.00186 0.01818 0.02004 -1.03475 D10 -3.03657 0.00029 -0.00949 0.02966 0.02017 -3.01641 D11 -0.90489 -0.00003 -0.00433 0.02438 0.02005 -0.88484 D12 1.10719 -0.00017 -0.00341 0.02454 0.02112 1.12832 D13 1.07474 0.00060 -0.00964 0.03573 0.02609 1.10083 D14 -3.07676 0.00028 -0.00448 0.03045 0.02597 -3.05079 D15 -1.06468 0.00014 -0.00357 0.03061 0.02705 -1.03763 D16 -0.98776 0.00026 -0.00609 0.03107 0.02499 -0.96277 D17 1.14393 -0.00006 -0.00092 0.02580 0.02487 1.16880 D18 -3.12718 -0.00020 -0.00001 0.02596 0.02594 -3.10123 D19 3.09143 0.00007 0.00721 0.01720 0.02441 3.11584 D20 -1.09246 0.00008 0.00674 0.01877 0.02550 -1.06696 D21 0.99185 -0.00001 0.00757 0.01571 0.02327 1.01512 D22 -1.02808 -0.00006 0.00729 0.01339 0.02069 -1.00739 D23 1.07121 -0.00004 0.00681 0.01497 0.02178 1.09299 D24 -3.12766 -0.00014 0.00764 0.01190 0.01955 -3.10812 D25 1.02913 0.00017 0.00488 0.01522 0.02011 1.04923 D26 3.12842 0.00019 0.00440 0.01680 0.02120 -3.13356 D27 -1.07045 0.00009 0.00523 0.01373 0.01896 -1.05149 D28 1.32225 0.00003 0.06072 0.07104 0.13176 1.45401 D29 -1.81193 0.00001 0.05549 0.07454 0.13002 -1.68191 D30 -0.79823 -0.00020 0.05693 0.07451 0.13144 -0.66679 D31 2.35078 -0.00021 0.05169 0.07801 0.12970 2.48047 D32 -2.82806 0.00023 0.05560 0.07363 0.12923 -2.69883 D33 0.32094 0.00022 0.05036 0.07712 0.12749 0.44843 D34 -3.12742 0.00001 -0.00946 0.00079 -0.00867 -3.13609 D35 0.02255 0.00001 -0.00732 0.00428 -0.00305 0.01951 D36 0.00707 0.00001 -0.00444 -0.00257 -0.00701 0.00006 D37 -3.12614 0.00002 -0.00230 0.00092 -0.00139 -3.12753 D38 3.12616 -0.00004 0.00828 -0.00262 0.00566 3.13181 D39 -0.02335 0.00003 0.00918 0.00015 0.00933 -0.01402 D40 -0.00823 -0.00006 0.00319 0.00075 0.00395 -0.00429 D41 3.12545 0.00001 0.00409 0.00352 0.00762 3.13307 D42 0.00174 0.00005 0.00316 0.00672 0.00988 0.01162 D43 -3.13707 0.00007 -0.00218 0.00670 0.00451 -3.13256 D44 3.13498 0.00005 0.00103 0.00325 0.00428 3.13926 D45 -0.00382 0.00007 -0.00431 0.00322 -0.00109 -0.00491 D46 -0.00940 -0.00009 -0.00047 -0.00873 -0.00919 -0.01860 D47 3.12656 0.00002 -0.01574 -0.00274 -0.01851 3.10805 D48 3.12939 -0.00010 0.00489 -0.00871 -0.00381 3.12559 D49 -0.01783 0.00001 -0.01038 -0.00272 -0.01312 -0.03096 D50 0.00825 0.00004 -0.00079 0.00689 0.00610 0.01435 D51 -3.11680 0.00015 -0.00498 0.00098 -0.00400 -3.12079 D52 -3.12758 -0.00007 0.01484 0.00073 0.01555 -3.11202 D53 0.03056 0.00003 0.01065 -0.00518 0.00546 0.03602 D54 -2.13410 0.00093 -0.00587 0.02406 0.01824 -2.11585 D55 2.01502 -0.00058 -0.00208 0.01553 0.01343 2.02845 D56 -0.02563 0.00023 -0.00386 0.03606 0.03215 0.00651 D57 1.00163 0.00105 -0.02178 0.03031 0.00860 1.01023 D58 -1.13244 -0.00047 -0.01799 0.02178 0.00378 -1.12866 D59 3.11009 0.00035 -0.01977 0.04231 0.02250 3.13259 D60 0.00058 0.00003 -0.00062 -0.00303 -0.00365 -0.00307 D61 -3.13311 -0.00004 -0.00152 -0.00581 -0.00733 -3.14044 D62 3.12571 -0.00008 0.00354 0.00286 0.00640 3.13210 D63 -0.00799 -0.00015 0.00264 0.00008 0.00272 -0.00527 D64 3.09995 0.00024 0.00030 -0.01281 -0.01250 3.08744 D65 -1.08945 0.00028 0.00053 -0.01909 -0.01855 -1.10800 D66 1.01028 0.00018 0.00057 -0.01437 -0.01379 0.99649 D67 -1.02441 -0.00073 -0.00651 -0.03027 -0.03687 -1.06128 D68 1.06938 -0.00068 -0.00628 -0.03655 -0.04292 1.02646 D69 -3.11408 -0.00078 -0.00624 -0.03183 -0.03816 3.13095 D70 1.00306 0.00034 -0.00148 -0.01511 -0.01650 0.98656 D71 3.09685 0.00038 -0.00125 -0.02139 -0.02255 3.07430 D72 -1.08660 0.00028 -0.00121 -0.01667 -0.01779 -1.10439 D73 -1.89985 0.00104 0.07019 0.31419 0.38425 -1.51560 D74 1.27698 -0.00060 0.06181 0.27624 0.33797 1.61495 D75 2.19919 0.00149 0.07531 0.31572 0.39109 2.59029 D76 -0.90715 -0.00015 0.06694 0.27777 0.34481 -0.56234 D77 0.14945 0.00071 0.07105 0.29213 0.36319 0.51263 D78 -2.95690 -0.00093 0.06268 0.25418 0.31690 -2.63999 D79 3.11367 -0.00019 -0.02443 -0.04265 -0.06714 3.04653 D80 -0.06175 0.00138 -0.01643 -0.00630 -0.02267 -0.08443 Item Value Threshold Converged? Maximum Force 0.002696 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.932704 0.001800 NO RMS Displacement 0.156695 0.001200 NO Predicted change in Energy=-4.945779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155040 -0.162350 0.104921 2 6 0 -0.063055 0.230027 1.583587 3 6 0 1.162843 -0.446605 2.244544 4 6 0 1.250086 -0.263180 3.740729 5 6 0 0.538163 -1.096879 4.606220 6 6 0 0.607754 -0.930843 5.983774 7 6 0 1.381958 0.084963 6.547285 8 6 0 2.102067 0.914963 5.689430 9 6 0 2.032875 0.741435 4.311854 10 1 0 2.604920 1.401532 3.669121 11 1 0 2.727519 1.700289 6.096897 12 6 0 1.408628 0.275622 8.059479 13 6 0 0.945892 1.667573 8.504911 14 1 0 0.929877 1.738286 9.595803 15 1 0 1.617605 2.439897 8.131142 16 1 0 -0.060416 1.865944 8.132893 17 6 0 2.819234 0.016801 8.571773 18 8 0 3.035039 -1.293050 8.836805 19 1 0 3.972323 -1.380277 9.070843 20 8 0 3.671734 0.852772 8.724032 21 1 0 0.764136 -0.485988 8.499358 22 1 0 0.049469 -1.600174 6.629032 23 1 0 -0.070652 -1.897203 4.199550 24 1 0 1.128217 -1.515975 2.012891 25 1 0 2.071601 -0.053122 1.776679 26 6 0 -0.033543 1.751271 1.745027 27 1 0 0.005864 2.047640 2.794926 28 1 0 0.840809 2.178263 1.242782 29 1 0 -0.923498 2.204993 1.301526 30 1 0 -0.957261 -0.146437 2.094407 31 1 0 -1.035203 0.282583 -0.365872 32 1 0 0.724557 0.182984 -0.447840 33 1 0 -0.220629 -1.246517 -0.019221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532604 0.000000 3 C 2.528952 1.548393 0.000000 4 C 3.899185 2.573102 1.509909 0.000000 5 C 4.649254 3.355362 2.527963 1.396770 0.000000 6 C 5.977737 4.599918 3.811096 2.426853 1.389267 7 C 6.627788 5.171789 4.340986 2.831140 2.424144 8 C 6.118976 4.691996 3.821419 2.431322 2.768871 9 C 4.827223 3.478204 2.538142 1.395777 2.387512 10 H 4.771438 3.583290 2.743103 2.147549 3.375159 11 H 6.905241 5.506264 4.679529 3.404343 3.852214 12 C 8.118612 6.641167 5.864767 4.355117 3.816603 13 C 8.667208 7.140674 6.611279 5.149541 4.796689 14 H 9.739933 8.213182 7.672616 6.195990 5.752177 15 H 8.621727 7.111865 6.571966 5.168890 5.108724 16 H 8.280777 6.750529 6.443361 5.053879 4.644787 17 C 8.975855 7.562262 6.556845 5.087200 4.708416 18 O 9.364875 8.032877 6.905034 5.496970 4.916373 19 H 9.945160 8.656579 7.440650 6.088398 5.639736 20 O 9.484921 8.082228 7.068711 5.651817 5.529627 21 H 8.450811 7.001772 6.267633 4.788564 3.947249 22 H 6.683800 5.368315 4.668411 3.401666 2.141003 23 H 4.447789 3.371710 2.729065 2.150558 1.084691 24 H 2.668220 2.156839 1.094721 2.137702 2.692427 25 H 2.786509 2.161993 1.095247 2.139276 3.383366 26 C 2.523223 1.530071 2.551768 3.112642 4.077406 27 H 3.485121 2.185362 2.804065 2.789717 3.667715 28 H 2.786559 2.174567 2.827925 3.516800 4.704345 29 H 2.761648 2.172650 3.503294 4.094637 4.894876 30 H 2.145196 1.096479 2.146505 2.756154 3.073896 31 H 1.092840 2.179043 3.489613 4.731234 5.394451 32 H 1.094756 2.179276 2.799537 4.244921 5.216926 33 H 1.093221 2.184950 2.771008 4.155379 4.689655 6 7 8 9 10 6 C 0.000000 7 C 1.395994 0.000000 8 C 2.393033 1.394049 0.000000 9 C 2.760942 2.419050 1.390185 0.000000 10 H 3.845291 3.393055 2.138050 1.084467 0.000000 11 H 3.380689 2.150038 1.083494 2.142034 2.449160 12 C 2.530910 1.524398 2.550833 3.827709 4.687646 13 C 3.636239 2.554820 3.135299 4.429558 5.119376 14 H 4.502752 3.497330 4.160727 5.489120 6.168041 15 H 4.122242 2.847779 2.919261 4.200498 4.686430 16 H 3.589872 2.786842 3.398707 4.499636 5.219670 17 C 3.533612 2.483739 3.103052 4.392080 5.098962 18 O 3.763336 3.142212 3.956227 5.061486 5.843863 19 H 4.588280 3.901956 4.494434 5.559775 6.227909 20 O 4.480879 3.251281 3.417094 4.708032 5.195320 21 H 2.559398 2.125624 3.412978 4.544388 5.502946 22 H 1.084456 2.149860 3.379634 3.845302 4.929670 23 H 2.139519 3.398664 3.853404 3.376366 4.280385 24 H 4.047366 4.815404 4.513843 3.346571 3.665460 25 H 4.540142 4.822174 4.030848 2.657054 2.445769 26 C 5.056874 5.276544 4.562735 3.446513 3.284196 27 H 4.404813 4.452633 3.749023 2.848862 2.817226 28 H 5.674315 5.728219 4.791593 3.592311 3.098793 29 H 5.839660 6.109635 5.483786 4.465894 4.324440 30 H 4.265177 5.035237 4.838413 3.827048 4.191070 31 H 6.670061 7.326218 6.849018 5.612911 5.548307 32 H 6.528392 7.026633 6.332409 4.967721 4.687216 33 H 6.068098 6.889131 6.531126 5.271475 5.347874 11 12 13 14 15 11 H 0.000000 12 C 2.760594 0.000000 13 C 2.995629 1.532991 0.000000 14 H 3.933866 2.174599 1.093299 0.000000 15 H 2.432505 2.175522 1.089673 1.763650 0.000000 16 H 3.456198 2.166242 1.091057 1.771181 1.773466 17 C 2.994587 1.522906 2.497784 2.753510 2.740339 18 O 4.069612 2.389599 3.638678 3.767862 4.054870 19 H 4.459123 3.215182 4.332315 4.388337 4.584917 20 O 2.917475 2.428247 2.853442 3.010300 2.662692 21 H 3.795590 1.090373 2.161224 2.485369 3.069983 22 H 4.283477 2.722517 3.873069 4.552161 4.586672 23 H 4.936764 4.669955 5.681296 6.583114 6.092460 24 H 5.438863 6.312660 7.232879 8.254097 7.302152 25 H 4.708393 6.326229 7.035419 8.102554 6.841086 26 C 5.154109 6.643019 6.830983 7.909680 6.631965 27 H 4.293143 5.729163 5.799314 6.870330 5.588093 28 H 5.229777 7.099986 7.280821 8.365074 6.936956 29 H 6.048160 7.404809 7.461380 8.511630 7.290819 30 H 5.745253 6.430991 6.928722 7.961433 7.054164 31 H 7.611528 8.772622 9.194223 10.257465 9.159184 32 H 7.010539 8.535280 9.077706 10.165426 8.915724 33 H 7.401496 8.380738 9.083695 10.133183 9.132205 16 17 18 19 20 16 H 0.000000 17 C 3.450265 0.000000 18 O 4.478457 1.353708 0.000000 19 H 5.261244 1.878966 0.969992 0.000000 20 O 3.912149 1.203656 2.241127 2.279723 0.000000 21 H 2.519081 2.116948 2.433561 3.379173 3.208876 22 H 3.779901 3.749727 3.725885 4.625968 4.850441 23 H 5.443581 5.579533 5.613773 6.351563 6.483730 24 H 7.092577 6.944630 7.088827 7.610653 7.557768 25 H 6.973505 6.836458 7.232635 7.653686 7.186569 26 C 6.388952 7.599420 8.305264 8.917462 7.952540 27 H 5.341470 6.738793 7.539258 8.177441 7.072525 28 H 6.955816 7.893047 8.633298 9.151399 8.108030 29 H 6.894015 8.464793 9.202540 9.858270 8.833926 30 H 6.427855 7.499655 7.919161 8.630980 8.147265 31 H 8.699785 9.736983 10.185223 10.811661 10.252157 32 H 8.779380 9.261140 9.680994 10.178266 9.657003 33 H 8.727545 9.200105 9.435610 10.011393 9.798060 21 22 23 24 25 21 H 0.000000 22 H 2.291349 0.000000 23 H 4.601820 2.450518 0.000000 24 H 6.577818 4.741260 2.522717 0.000000 25 H 6.862307 5.479755 3.722927 1.756618 0.000000 26 C 7.159792 5.923899 4.397434 3.477979 2.772809 27 H 6.287671 5.292336 4.188152 3.817146 3.117258 28 H 7.730589 6.626801 5.116900 3.784582 2.603646 29 H 7.867546 6.618782 5.094497 4.308268 3.780935 30 H 6.640926 4.867204 2.878000 2.496296 3.046910 31 H 9.078581 7.324614 5.150234 3.684252 3.788860 32 H 8.972260 7.329223 5.153423 3.017383 2.611276 33 H 8.608970 6.663129 4.271290 2.453869 3.147025 26 27 28 29 30 26 C 0.000000 27 H 1.091638 0.000000 28 H 1.095017 1.767298 0.000000 29 H 1.092966 1.765988 1.765487 0.000000 30 H 2.139304 2.496460 3.059829 2.481738 0.000000 31 H 2.759758 3.766947 3.114610 2.547225 2.498621 32 H 2.800519 3.809067 2.617796 3.140841 3.065950 33 H 3.483433 4.338455 3.801108 3.761824 2.494038 31 32 33 31 H 0.000000 32 H 1.764481 0.000000 33 H 1.766875 1.766512 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 5.334264 -0.388147 0.030481 2 6 0 3.897901 0.060411 -0.260262 3 6 0 2.897072 -0.747049 0.602219 4 6 0 1.444213 -0.503608 0.270915 5 6 0 0.826153 -1.185835 -0.779577 6 6 0 -0.508319 -0.963012 -1.095167 7 6 0 -1.271557 -0.038497 -0.379946 8 6 0 -0.663250 0.639308 0.675476 9 6 0 0.671082 0.409020 0.990341 10 1 0 1.117350 0.950128 1.817454 11 1 0 -1.234453 1.348903 1.262128 12 6 0 -2.721558 0.221345 -0.772082 13 6 0 -3.000465 1.684614 -1.134180 14 1 0 -4.036343 1.810893 -1.460239 15 1 0 -2.840008 2.336145 -0.275607 16 1 0 -2.343705 2.002775 -1.945256 17 6 0 -3.633303 -0.206060 0.370410 18 8 0 -3.958178 -1.518436 0.302216 19 1 0 -4.462007 -1.723889 1.105228 20 8 0 -4.028487 0.509278 1.254101 21 1 0 -2.953177 -0.420109 -1.622848 22 1 0 -0.961161 -1.515047 -1.911400 23 1 0 1.391539 -1.912545 -1.352975 24 1 0 3.122378 -1.811284 0.479520 25 1 0 3.074354 -0.507929 1.656239 26 6 0 3.743711 1.568768 -0.054831 27 1 0 2.731689 1.908445 -0.283094 28 1 0 3.964272 1.844123 0.981796 29 1 0 4.435391 2.119680 -0.697209 30 1 0 3.675377 -0.161779 -1.310681 31 1 0 6.049016 0.151353 -0.595913 32 1 0 5.601001 -0.196787 1.074857 33 1 0 5.466135 -1.457363 -0.155315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5795624 0.2421046 0.2343897 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.2548274872 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= 513 RedAO= T EigKep= 1.09D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 6.53D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.010745 0.000538 -0.004087 Ang= 1.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.908875438 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153584 -0.000159182 0.000301456 2 6 0.001015858 -0.000263743 0.000196772 3 6 -0.000823260 0.001121102 -0.000463293 4 6 -0.000155134 -0.001458262 0.000561144 5 6 0.000961281 0.000022373 -0.000258249 6 6 -0.000342042 0.001173372 0.000085735 7 6 -0.002519490 -0.001795341 0.000072231 8 6 -0.000248584 0.000393845 -0.000107690 9 6 0.001109727 0.000268070 0.000039925 10 1 0.000343450 -0.000245161 -0.000115564 11 1 0.000231464 0.000136028 0.000002466 12 6 0.003460404 0.001048680 0.001017221 13 6 -0.001679507 0.000384867 0.000567953 14 1 0.000151761 0.000080391 -0.000798378 15 1 -0.000379814 -0.000070975 0.000106570 16 1 0.000041684 -0.000053918 -0.000357140 17 6 -0.002066708 -0.000590559 0.000261508 18 8 -0.000164322 -0.001118127 -0.001618489 19 1 0.000236559 -0.000082008 0.001178915 20 8 0.002192252 0.001094696 -0.000521894 21 1 -0.000395171 -0.000421516 0.000276866 22 1 0.000061801 0.000049282 0.000257298 23 1 -0.000138071 -0.000192781 -0.000226033 24 1 0.000409772 0.000071608 0.000423094 25 1 0.000019584 -0.000251839 -0.000262933 26 6 -0.000629610 0.000733892 -0.000317727 27 1 -0.000260650 -0.000005536 -0.000358535 28 1 -0.000020399 0.000174340 -0.000010146 29 1 0.000061950 0.000171744 0.000033761 30 1 -0.000253531 -0.000227003 -0.000181036 31 1 -0.000065473 -0.000048515 -0.000036692 32 1 0.000030381 0.000037374 0.000192221 33 1 -0.000032578 0.000022802 0.000058661 ------------------------------------------------------------------- Cartesian Forces: Max 0.003460404 RMS 0.000758846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002497345 RMS 0.000531573 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 19 20 DE= -3.94D-04 DEPred=-4.95D-04 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 9.47D-01 DXNew= 2.2011D+00 2.8423D+00 Trust test= 7.97D-01 RLast= 9.47D-01 DXMaxT set to 2.20D+00 ITU= 1 1 1 0 0 -1 1 1 1 0 -1 0 -1 0 1 1 0 0 0 0 Eigenvalues --- 0.00109 0.00182 0.00237 0.00238 0.00261 Eigenvalues --- 0.00337 0.00668 0.01179 0.01344 0.01728 Eigenvalues --- 0.01763 0.01765 0.01768 0.01795 0.01802 Eigenvalues --- 0.01888 0.02140 0.03367 0.03782 0.04096 Eigenvalues --- 0.04393 0.04708 0.04855 0.05067 0.05230 Eigenvalues --- 0.05353 0.05364 0.05440 0.05444 0.05499 Eigenvalues --- 0.05546 0.06329 0.09444 0.13253 0.15146 Eigenvalues --- 0.15741 0.15882 0.15926 0.15985 0.15997 Eigenvalues --- 0.16003 0.16006 0.16008 0.16019 0.16029 Eigenvalues --- 0.16052 0.16082 0.16369 0.16837 0.17069 Eigenvalues --- 0.18540 0.18941 0.22122 0.22557 0.23043 Eigenvalues --- 0.24074 0.24531 0.24908 0.26259 0.26587 Eigenvalues --- 0.28276 0.28436 0.28504 0.28920 0.29470 Eigenvalues --- 0.31338 0.32741 0.34524 0.34692 0.34775 Eigenvalues --- 0.34794 0.34803 0.34810 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34822 0.34837 Eigenvalues --- 0.34855 0.34948 0.35135 0.35460 0.37350 Eigenvalues --- 0.38299 0.39818 0.41453 0.41757 0.42193 Eigenvalues --- 0.42413 0.45759 0.79694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.21851737D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.83593 -1.20095 0.94942 0.10360 0.31199 Iteration 1 RMS(Cart)= 0.13321887 RMS(Int)= 0.02170433 Iteration 2 RMS(Cart)= 0.03499876 RMS(Int)= 0.00143193 Iteration 3 RMS(Cart)= 0.00192555 RMS(Int)= 0.00009069 Iteration 4 RMS(Cart)= 0.00000411 RMS(Int)= 0.00009065 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89620 -0.00044 -0.00071 0.00039 -0.00032 2.89588 R2 2.06517 0.00005 0.00008 0.00002 0.00010 2.06527 R3 2.06879 -0.00006 -0.00038 0.00041 0.00004 2.06883 R4 2.06589 -0.00003 0.00004 -0.00013 -0.00009 2.06580 R5 2.92604 0.00046 -0.00296 -0.00163 -0.00459 2.92145 R6 2.89141 0.00099 0.00377 -0.00151 0.00226 2.89367 R7 2.07204 0.00020 0.00027 -0.00040 -0.00013 2.07191 R8 2.85331 0.00030 0.00173 0.00178 0.00352 2.85683 R9 2.06872 -0.00017 0.00108 0.00067 0.00175 2.07047 R10 2.06972 0.00004 -0.00007 -0.00001 -0.00008 2.06964 R11 2.63951 -0.00013 -0.00125 0.00066 -0.00056 2.63895 R12 2.63764 0.00033 0.00062 -0.00007 0.00058 2.63821 R13 2.62533 0.00046 0.00124 -0.00040 0.00084 2.62618 R14 2.04977 0.00030 0.00083 -0.00070 0.00013 2.04990 R15 2.63805 -0.00088 0.00026 -0.00160 -0.00137 2.63668 R16 2.04933 0.00009 0.00014 0.00053 0.00067 2.05000 R17 2.63437 0.00077 0.00251 -0.00092 0.00155 2.63592 R18 2.88070 0.00018 -0.00288 -0.00102 -0.00389 2.87680 R19 2.62707 -0.00008 0.00020 -0.00044 -0.00025 2.62682 R20 2.04751 0.00023 -0.00068 0.00002 -0.00066 2.04685 R21 2.04935 0.00010 0.00028 0.00017 0.00046 2.04980 R22 2.89693 0.00074 0.01621 -0.00684 0.00937 2.90630 R23 2.87788 0.00005 -0.00222 -0.00076 -0.00298 2.87490 R24 2.06051 0.00064 -0.00102 0.00333 0.00231 2.06281 R25 2.06604 -0.00079 -0.00131 -0.00084 -0.00215 2.06389 R26 2.05918 -0.00032 -0.00005 0.00062 0.00057 2.05975 R27 2.06180 0.00008 -0.00018 -0.00013 -0.00031 2.06149 R28 2.55814 0.00109 0.00498 -0.00173 0.00326 2.56139 R29 2.27458 0.00224 0.00157 0.00026 0.00183 2.27641 R30 1.83302 0.00052 0.00186 -0.00155 0.00031 1.83333 R31 2.06290 -0.00036 -0.00045 0.00035 -0.00011 2.06279 R32 2.06928 0.00006 -0.00018 0.00024 0.00007 2.06935 R33 2.06541 0.00000 -0.00013 0.00008 -0.00005 2.06536 A1 1.93879 0.00012 0.00070 0.00031 0.00101 1.93980 A2 1.93710 -0.00027 -0.00131 0.00035 -0.00096 1.93614 A3 1.94664 -0.00005 -0.00042 -0.00001 -0.00042 1.94622 A4 1.87670 0.00010 0.00093 -0.00062 0.00031 1.87701 A5 1.88233 -0.00003 0.00005 -0.00013 -0.00008 1.88225 A6 1.87937 0.00013 0.00011 0.00005 0.00016 1.87953 A7 1.92568 -0.00082 -0.00286 0.00105 -0.00181 1.92387 A8 1.93638 -0.00043 0.00026 0.00009 0.00034 1.93673 A9 1.88876 0.00017 -0.00545 -0.00072 -0.00616 1.88260 A10 1.95429 0.00148 0.00335 -0.00023 0.00311 1.95739 A11 1.87210 -0.00017 0.00442 0.00057 0.00501 1.87711 A12 1.88382 -0.00025 0.00014 -0.00080 -0.00068 1.88314 A13 1.99945 0.00164 0.00665 0.00682 0.01347 2.01292 A14 1.88757 -0.00034 0.00180 -0.00077 0.00103 1.88860 A15 1.89397 -0.00024 0.00186 -0.00135 0.00052 1.89449 A16 1.90729 -0.00100 -0.00944 0.00394 -0.00552 1.90177 A17 1.90891 -0.00020 0.00239 -0.00619 -0.00381 1.90510 A18 1.86168 0.00004 -0.00407 -0.00308 -0.00717 1.85450 A19 2.10836 -0.00014 -0.00031 0.00699 0.00666 2.11502 A20 2.12387 0.00002 -0.00130 -0.00479 -0.00611 2.11776 A21 2.05094 0.00013 0.00152 -0.00212 -0.00060 2.05035 A22 2.11478 0.00022 -0.00103 0.00076 -0.00027 2.11450 A23 2.08767 -0.00024 0.00059 0.00145 0.00205 2.08972 A24 2.08065 0.00001 0.00048 -0.00221 -0.00172 2.07894 A25 2.11181 -0.00020 0.00091 0.00060 0.00147 2.11328 A26 2.08339 0.00036 0.00115 -0.00118 0.00003 2.08342 A27 2.08798 -0.00016 -0.00212 0.00056 -0.00150 2.08648 A28 2.06158 0.00006 -0.00085 -0.00046 -0.00126 2.06031 A29 2.09572 0.00146 0.00150 -0.00250 -0.00079 2.09493 A30 2.12579 -0.00152 -0.00097 0.00261 0.00185 2.12764 A31 2.10570 0.00027 0.00006 0.00015 0.00019 2.10589 A32 2.09244 -0.00004 -0.00118 0.00088 -0.00022 2.09223 A33 2.08502 -0.00023 0.00089 -0.00100 -0.00002 2.08500 A34 2.12143 -0.00049 -0.00066 0.00121 0.00054 2.12197 A35 2.08452 0.00015 -0.00164 0.00022 -0.00141 2.08311 A36 2.07723 0.00034 0.00230 -0.00144 0.00087 2.07810 A37 1.97852 -0.00114 -0.00825 -0.00200 -0.01046 1.96806 A38 1.90567 -0.00077 0.02559 0.00239 0.02809 1.93376 A39 1.87810 0.00056 0.00501 -0.00237 0.00298 1.88108 A40 1.91364 0.00250 -0.00556 0.00574 0.00020 1.91384 A41 1.91621 -0.00057 -0.01650 0.00001 -0.01645 1.89976 A42 1.86823 -0.00060 -0.00093 -0.00408 -0.00443 1.86381 A43 1.93165 0.00018 0.00351 0.00055 0.00407 1.93572 A44 1.93673 0.00028 -0.00074 0.00103 0.00032 1.93704 A45 1.92242 -0.00037 -0.00713 -0.00061 -0.00773 1.91469 A46 1.88120 -0.00018 0.00604 -0.00107 0.00499 1.88619 A47 1.89120 0.00020 0.00142 0.00147 0.00289 1.89408 A48 1.89941 -0.00011 -0.00304 -0.00140 -0.00440 1.89501 A49 1.95840 -0.00111 -0.00251 -0.00772 -0.00980 1.94860 A50 2.19020 0.00107 0.00315 0.00829 0.01187 2.20207 A51 2.13454 0.00003 -0.00166 -0.00078 -0.00202 2.13252 A52 1.86324 0.00038 0.00124 -0.00187 -0.00063 1.86261 A53 1.95206 0.00005 -0.00177 0.00033 -0.00143 1.95063 A54 1.93339 0.00020 -0.00036 0.00142 0.00107 1.93446 A55 1.93287 0.00018 0.00167 -0.00012 0.00155 1.93442 A56 1.88224 -0.00006 0.00018 -0.00063 -0.00044 1.88180 A57 1.88279 -0.00020 0.00041 -0.00113 -0.00072 1.88207 A58 1.87777 -0.00019 -0.00011 0.00004 -0.00008 1.87770 D1 3.10913 -0.00053 0.00711 -0.00579 0.00131 3.11045 D2 -0.99783 0.00048 0.00952 -0.00527 0.00425 -0.99358 D3 1.06579 0.00003 0.00652 -0.00664 -0.00012 1.06567 D4 -1.08703 -0.00050 0.00788 -0.00614 0.00174 -1.08529 D5 1.08919 0.00051 0.01029 -0.00561 0.00468 1.09387 D6 -3.13038 0.00006 0.00729 -0.00698 0.00031 -3.13007 D7 1.00859 -0.00054 0.00685 -0.00583 0.00101 1.00961 D8 -3.09837 0.00046 0.00926 -0.00531 0.00395 -3.09442 D9 -1.03475 0.00002 0.00626 -0.00668 -0.00042 -1.03517 D10 -3.01641 0.00051 -0.01539 0.01599 0.00060 -3.01580 D11 -0.88484 0.00006 -0.02169 0.02509 0.00340 -0.88144 D12 1.12832 -0.00019 -0.02456 0.02035 -0.00422 1.12410 D13 1.10083 0.00061 -0.01602 0.01527 -0.00074 1.10009 D14 -3.05079 0.00016 -0.02232 0.02437 0.00206 -3.04873 D15 -1.03763 -0.00009 -0.02520 0.01963 -0.00556 -1.04319 D16 -0.96277 0.00017 -0.02087 0.01602 -0.00485 -0.96763 D17 1.16880 -0.00027 -0.02717 0.02512 -0.00206 1.16674 D18 -3.10123 -0.00052 -0.03004 0.02038 -0.00967 -3.11091 D19 3.11584 -0.00008 0.00063 -0.00709 -0.00646 3.10938 D20 -1.06696 0.00002 -0.00056 -0.00669 -0.00725 -1.07421 D21 1.01512 0.00003 0.00016 -0.00580 -0.00565 1.00947 D22 -1.00739 -0.00039 -0.00047 -0.00583 -0.00630 -1.01369 D23 1.09299 -0.00028 -0.00166 -0.00543 -0.00709 1.08591 D24 -3.10812 -0.00028 -0.00094 -0.00454 -0.00548 -3.11360 D25 1.04923 0.00011 0.00701 -0.00578 0.00123 1.05046 D26 -3.13356 0.00021 0.00582 -0.00537 0.00044 -3.13313 D27 -1.05149 0.00021 0.00654 -0.00449 0.00204 -1.04945 D28 1.45401 -0.00061 -0.17567 -0.02789 -0.20355 1.25045 D29 -1.68191 -0.00060 -0.17634 -0.04501 -0.22135 -1.90327 D30 -0.66679 -0.00054 -0.17552 -0.03455 -0.21006 -0.87685 D31 2.48047 -0.00053 -0.17619 -0.05168 -0.22786 2.25261 D32 -2.69883 0.00008 -0.16669 -0.02958 -0.19628 -2.89511 D33 0.44843 0.00009 -0.16736 -0.04670 -0.21408 0.23436 D34 -3.13609 0.00031 0.00483 -0.01192 -0.00713 3.13996 D35 0.01951 0.00007 -0.00193 -0.01229 -0.01425 0.00526 D36 0.00006 0.00030 0.00550 0.00450 0.00999 0.01005 D37 -3.12753 0.00006 -0.00126 0.00413 0.00287 -3.12466 D38 3.13181 -0.00024 -0.00292 0.01262 0.00964 3.14146 D39 -0.01402 -0.00030 -0.00023 0.00909 0.00883 -0.00519 D40 -0.00429 -0.00023 -0.00355 -0.00399 -0.00755 -0.01183 D41 3.13307 -0.00029 -0.00086 -0.00752 -0.00836 3.12471 D42 0.01162 -0.00028 -0.00416 -0.00783 -0.01199 -0.00037 D43 -3.13256 -0.00004 0.00540 -0.01227 -0.00684 -3.13940 D44 3.13926 -0.00005 0.00258 -0.00744 -0.00488 3.13438 D45 -0.00491 0.00019 0.01214 -0.01187 0.00026 -0.00465 D46 -0.01860 0.00019 0.00067 0.01021 0.01086 -0.00773 D47 3.10805 0.00041 0.01557 -0.01605 -0.00040 3.10765 D48 3.12559 -0.00005 -0.00891 0.01465 0.00570 3.13129 D49 -0.03096 0.00016 0.00599 -0.01161 -0.00556 -0.03651 D50 0.01435 -0.00012 0.00126 -0.00965 -0.00837 0.00598 D51 -3.12079 0.00013 0.01454 -0.01669 -0.00215 -3.12295 D52 -3.11202 -0.00037 -0.01405 0.01714 0.00314 -3.10888 D53 0.03602 -0.00011 -0.00078 0.01009 0.00936 0.04537 D54 -2.11585 0.00103 0.03558 0.07307 0.10862 -2.00723 D55 2.02845 -0.00083 0.02969 0.06529 0.09490 2.12335 D56 0.00651 -0.00002 0.01317 0.07014 0.08349 0.09000 D57 1.01023 0.00127 0.05117 0.04579 0.09688 1.10711 D58 -1.12866 -0.00059 0.04527 0.03801 0.08316 -1.04549 D59 3.13259 0.00022 0.02876 0.04286 0.07175 -3.07884 D60 -0.00307 0.00015 0.00021 0.00677 0.00699 0.00392 D61 -3.14044 0.00021 -0.00246 0.01028 0.00780 -3.13264 D62 3.13210 -0.00010 -0.01303 0.01380 0.00080 3.13290 D63 -0.00527 -0.00004 -0.01571 0.01731 0.00161 -0.00366 D64 3.08744 -0.00016 -0.00204 0.00394 0.00189 3.08933 D65 -1.10800 -0.00007 0.00743 0.00363 0.01106 -1.09695 D66 0.99649 -0.00027 -0.00142 0.00215 0.00070 0.99719 D67 -1.06128 -0.00011 0.02113 0.00986 0.03106 -1.03022 D68 1.02646 -0.00003 0.03061 0.00956 0.04023 1.06668 D69 3.13095 -0.00023 0.02175 0.00807 0.02987 -3.12237 D70 0.98656 0.00030 0.00805 0.00830 0.01632 1.00288 D71 3.07430 0.00038 0.01752 0.00799 0.02548 3.09978 D72 -1.10439 0.00018 0.00867 0.00651 0.01513 -1.08927 D73 -1.51560 0.00008 -0.34338 0.02679 -0.31641 -1.83201 D74 1.61495 -0.00033 -0.31190 0.00591 -0.30584 1.30912 D75 2.59029 0.00036 -0.34642 0.02383 -0.32266 2.26763 D76 -0.56234 -0.00005 -0.31493 0.00296 -0.31208 -0.87443 D77 0.51263 0.00002 -0.32362 0.02303 -0.30065 0.21198 D78 -2.63999 -0.00039 -0.29214 0.00215 -0.29008 -2.93008 D79 3.04653 0.00074 0.06887 0.01494 0.08387 3.13041 D80 -0.08443 0.00114 0.03877 0.03498 0.07369 -0.01074 Item Value Threshold Converged? Maximum Force 0.002497 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.836480 0.001800 NO RMS Displacement 0.157186 0.001200 NO Predicted change in Energy=-1.843484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123928 -0.177446 0.070804 2 6 0 -0.084996 0.194830 1.556820 3 6 0 1.202972 -0.354617 2.211992 4 6 0 1.280591 -0.201614 3.713995 5 6 0 0.483269 -0.973643 4.561572 6 6 0 0.556502 -0.833842 5.942295 7 6 0 1.430067 0.082907 6.528156 8 6 0 2.236344 0.850143 5.687364 9 6 0 2.160956 0.705259 4.306940 10 1 0 2.805920 1.309126 3.677686 11 1 0 2.937628 1.558515 6.111171 12 6 0 1.459092 0.247827 8.041256 13 6 0 0.995409 1.641627 8.496896 14 1 0 0.977640 1.709504 9.586801 15 1 0 1.662447 2.417227 8.120671 16 1 0 -0.010153 1.835782 8.121130 17 6 0 2.850527 -0.032838 8.588599 18 8 0 2.911970 -1.239188 9.203528 19 1 0 3.824782 -1.348289 9.513489 20 8 0 3.806437 0.695783 8.508178 21 1 0 0.793751 -0.503199 8.471211 22 1 0 -0.074810 -1.449961 6.573689 23 1 0 -0.202360 -1.701104 4.140362 24 1 0 1.290414 -1.416655 1.957302 25 1 0 2.065461 0.142228 1.755119 26 6 0 -0.229318 1.707409 1.746700 27 1 0 -0.235745 1.983959 2.802650 28 1 0 0.597096 2.240981 1.265576 29 1 0 -1.159523 2.068185 1.300522 30 1 0 -0.937812 -0.289185 2.047274 31 1 0 -1.044154 0.176941 -0.400373 32 1 0 0.716735 0.272352 -0.467250 33 1 0 -0.069336 -1.259766 -0.072836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532433 0.000000 3 C 2.525221 1.545965 0.000000 4 C 3.904626 2.583680 1.511770 0.000000 5 C 4.601045 3.273650 2.534105 1.396472 0.000000 6 C 5.947121 4.549954 3.816115 2.426795 1.389714 7 C 6.646810 5.198281 4.344222 2.832454 2.424907 8 C 6.178396 4.783247 3.820669 2.431839 2.768912 9 C 4.893333 3.587199 2.535720 1.396082 2.387086 10 H 4.878883 3.754614 2.736008 2.147157 3.374462 11 H 6.990903 5.633649 4.676826 3.404450 3.851877 12 C 8.137255 6.665953 5.865906 4.354199 3.814764 13 C 8.692581 7.171133 6.597581 5.133712 4.752757 14 H 9.763619 8.240391 7.661539 6.183365 5.718095 15 H 8.644294 7.146800 6.542685 5.140324 5.055259 16 H 8.299023 6.766719 6.417743 5.023926 4.561446 17 C 9.023366 7.623323 6.593868 5.123958 4.765079 18 O 9.682491 8.337288 7.251532 5.820046 5.245652 19 H 10.301819 8.998675 7.821324 6.435984 5.985612 20 O 9.348774 7.982204 6.893716 5.492668 5.422741 21 H 8.456660 7.004873 6.274341 4.791562 3.950063 22 H 6.626403 5.279622 4.675136 3.401959 2.141716 23 H 4.346147 3.206716 2.739816 2.151604 1.084760 24 H 2.663621 2.156160 1.095645 2.135976 2.762239 25 H 2.780743 2.160221 1.095205 2.138094 3.409497 26 C 2.524364 1.531267 2.553410 3.129608 3.952129 27 H 3.485277 2.185360 2.808509 2.811860 3.515423 28 H 2.792158 2.176421 2.828413 3.525365 4.605470 29 H 2.761797 2.174800 3.504587 4.114729 4.752465 30 H 2.140404 1.096408 2.148109 2.776137 2.968105 31 H 1.092892 2.179657 3.486629 4.740861 5.317683 32 H 1.094776 2.178450 2.794254 4.245632 5.186141 33 H 1.093173 2.184461 2.767400 4.157172 4.675999 6 7 8 9 10 6 C 0.000000 7 C 1.395269 0.000000 8 C 2.392209 1.394871 0.000000 9 C 2.759980 2.419778 1.390053 0.000000 10 H 3.844560 3.394372 2.138665 1.084709 0.000000 11 H 3.379593 2.150357 1.083145 2.141615 2.449773 12 C 2.527907 1.522338 2.551022 3.827137 4.688395 13 C 3.584211 2.548425 3.171724 4.448709 5.158807 14 H 4.464123 3.493683 4.186699 5.503243 6.198432 15 H 4.066680 2.835341 2.950609 4.209975 4.719696 16 H 3.492178 2.772070 3.455640 4.532090 5.286949 17 C 3.592643 2.505300 3.094194 4.399194 5.091161 18 O 4.043288 3.331905 4.145501 5.321793 6.086056 19 H 4.868237 4.085975 4.689932 5.838967 6.492806 20 O 4.414248 3.153290 3.232028 4.511995 4.971003 21 H 2.561451 2.126942 3.415027 4.546513 5.505563 22 H 1.084811 2.148583 3.378976 3.844707 4.929299 23 H 2.138919 3.398392 3.853485 3.376920 4.280805 24 H 4.093711 4.812577 4.466153 3.283468 3.561792 25 H 4.556546 4.815509 3.999112 2.614940 2.367740 26 C 4.967744 5.315533 4.726863 3.643149 3.619393 27 H 4.292438 4.502036 3.964637 3.105179 3.236173 28 H 5.597132 5.748554 4.916684 3.748866 3.400814 29 H 5.736947 6.162423 5.679782 4.682060 4.685277 30 H 4.207233 5.081693 4.962216 3.961990 4.385016 31 H 6.619155 7.357657 6.948051 5.719321 5.721492 32 H 6.506275 7.034233 6.365716 5.006603 4.756058 33 H 6.062580 6.901019 6.553456 5.293199 5.378914 11 12 13 14 15 11 H 0.000000 12 C 2.762101 0.000000 13 C 3.077467 1.537950 0.000000 14 H 3.993039 2.181057 1.092162 0.000000 15 H 2.530132 2.180358 1.089972 1.766174 0.000000 16 H 3.578579 2.164870 1.090895 1.771969 1.770782 17 C 2.945784 1.521331 2.500741 2.745883 2.762845 18 O 4.170189 2.381794 3.531519 3.547297 4.012887 19 H 4.562052 3.211159 4.240095 4.178719 4.560126 20 O 2.691612 2.434894 2.965910 3.192671 2.776729 21 H 3.796928 1.091595 2.154438 2.484836 3.066985 22 H 4.282480 2.718289 3.794998 4.490960 4.512910 23 H 4.936468 4.666447 5.620310 6.533632 6.023372 24 H 5.368387 6.309791 7.225400 8.251059 7.268025 25 H 4.662803 6.316198 6.988902 8.060704 6.771875 26 C 5.394471 6.678514 6.860716 7.932461 6.686563 27 H 4.604086 5.773182 5.835869 6.897271 5.663233 28 H 5.424357 7.115164 7.267040 8.346861 6.939623 29 H 6.339460 7.457101 7.524193 8.564960 7.389166 30 H 5.911708 6.477758 7.004498 8.031699 7.139479 31 H 7.756515 8.805246 9.244809 10.304370 9.216982 32 H 7.061318 8.540865 9.072402 10.159598 8.902093 33 H 7.431452 8.393296 9.109998 10.159789 9.146196 16 17 18 19 20 16 H 0.000000 17 C 3.448733 0.000000 18 O 4.377879 1.355431 0.000000 19 H 5.175297 1.880161 0.970157 0.000000 20 O 4.001970 1.204624 2.242253 2.277986 0.000000 21 H 2.497928 2.113137 2.358987 3.314765 3.242715 22 H 3.632473 3.824356 3.985139 4.884627 4.838444 23 H 5.328509 5.647127 5.962220 6.724049 6.394789 24 H 7.089612 6.951475 7.427566 7.970173 7.328488 25 H 6.906692 6.880656 7.622577 8.093772 6.995800 26 C 6.379488 7.702304 8.611295 9.278794 7.939035 27 H 5.325324 6.860740 7.827390 8.522154 7.109970 28 H 6.894314 7.992176 8.971138 9.556615 8.071108 29 H 6.920676 8.579678 9.485424 10.196490 8.859715 30 H 6.501366 7.563475 8.181400 8.918989 8.075973 31 H 8.742821 9.798681 10.482903 11.149776 10.156756 32 H 8.759735 9.308846 10.031339 10.578354 9.501782 33 H 8.759394 9.222332 9.743692 10.347444 9.616630 21 22 23 24 25 21 H 0.000000 22 H 2.291582 0.000000 23 H 4.602550 2.449575 0.000000 24 H 6.596370 4.814143 2.659894 0.000000 25 H 6.865836 5.507670 3.772302 1.752624 0.000000 26 C 7.152098 5.769981 4.165129 3.480476 2.777746 27 H 6.275221 5.102787 3.920494 3.822035 3.128073 28 H 7.713001 6.500044 4.944043 3.786486 2.607780 29 H 7.864228 6.431192 4.815432 4.310181 3.783714 30 H 6.656657 4.751905 2.629719 2.498856 3.048134 31 H 9.085454 7.226615 4.985373 3.680813 3.783788 32 H 8.972374 7.291620 5.096014 3.010034 2.602868 33 H 8.620792 6.649247 4.238338 2.448468 3.140758 26 27 28 29 30 26 C 0.000000 27 H 1.091582 0.000000 28 H 1.095052 1.766998 0.000000 29 H 1.092939 1.765460 1.765443 0.000000 30 H 2.139789 2.496131 3.060839 2.482737 0.000000 31 H 2.759748 3.765394 3.119190 2.546204 2.493904 32 H 2.802852 3.811701 2.625357 3.141716 3.061974 33 H 3.484312 4.337956 3.806666 3.761631 2.488201 31 32 33 31 H 0.000000 32 H 1.764739 0.000000 33 H 1.766827 1.766594 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 5.354840 -0.461429 0.050872 2 6 0 3.932916 0.009143 -0.273231 3 6 0 2.909435 -0.725617 0.622661 4 6 0 1.457251 -0.475785 0.284738 5 6 0 0.880345 -1.013079 -0.867924 6 6 0 -0.455167 -0.784611 -1.176979 7 6 0 -1.264831 -0.010578 -0.345058 8 6 0 -0.697180 0.520826 0.812977 9 6 0 0.638626 0.287823 1.118885 10 1 0 1.051290 0.706571 2.030451 11 1 0 -1.303267 1.111662 1.488828 12 6 0 -2.712654 0.261096 -0.729137 13 6 0 -2.985061 1.748729 -1.008475 14 1 0 -4.016965 1.902031 -1.331726 15 1 0 -2.817581 2.350642 -0.115339 16 1 0 -2.318834 2.103036 -1.796295 17 6 0 -3.660803 -0.238820 0.350468 18 8 0 -4.283342 -1.383802 -0.021895 19 1 0 -4.857441 -1.642120 0.716269 20 8 0 -3.863544 0.284304 1.416468 21 1 0 -2.931469 -0.312983 -1.631430 22 1 0 -0.874199 -1.217806 -2.078961 23 1 0 1.478918 -1.625398 -1.533865 24 1 0 3.109619 -1.801005 0.560178 25 1 0 3.090224 -0.440151 1.664438 26 6 0 3.818492 1.531297 -0.151847 27 1 0 2.818617 1.883982 -0.411489 28 1 0 4.033889 1.857766 0.870973 29 1 0 4.531411 2.028757 -0.814264 30 1 0 3.717390 -0.263055 -1.313215 31 1 0 6.088448 0.025950 -0.596194 32 1 0 5.618890 -0.224020 1.086463 33 1 0 5.458900 -1.541846 -0.079123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6223986 0.2357979 0.2319960 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.4428665457 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= 513 RedAO= T EigKep= 1.05D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 6.80D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999124 -0.041632 0.000753 0.004212 Ang= -4.80 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.908783372 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047982 0.000023215 0.000015666 2 6 0.000014651 -0.000010665 0.000124191 3 6 0.000031133 -0.000234931 -0.000104919 4 6 0.000756931 -0.000223374 -0.000042557 5 6 -0.000164807 0.000306034 -0.000356334 6 6 -0.000071692 -0.000111020 0.000231243 7 6 -0.000549959 -0.000004006 -0.000517551 8 6 0.000287814 0.000280362 0.000080533 9 6 -0.000153797 0.000196052 -0.000093532 10 1 -0.000062912 0.000037813 -0.000095731 11 1 0.000191908 -0.000184362 0.000224512 12 6 -0.000264725 0.000281489 0.001562636 13 6 0.000003505 0.000633346 -0.000711969 14 1 -0.000130659 -0.000000746 0.000159156 15 1 0.000105074 -0.000090786 -0.000046952 16 1 -0.000090377 0.000104823 0.000039568 17 6 -0.000617915 -0.001468388 -0.000558383 18 8 0.000271537 -0.000205048 0.000059576 19 1 0.000763404 -0.000372143 0.000025812 20 8 -0.000552657 0.000875729 -0.000010516 21 1 0.000346755 0.000384920 -0.000448884 22 1 0.000106260 -0.000100602 0.000049969 23 1 -0.000101687 -0.000150975 -0.000174179 24 1 -0.000131151 0.000096281 0.000142141 25 1 -0.000014429 -0.000056330 0.000033593 26 6 -0.000008992 0.000166391 0.000049415 27 1 0.000140366 -0.000020101 0.000091156 28 1 0.000001042 -0.000017725 0.000045001 29 1 0.000012799 0.000015169 -0.000014729 30 1 -0.000124877 -0.000113405 0.000177250 31 1 -0.000013635 -0.000019640 0.000016740 32 1 -0.000030407 -0.000009852 0.000034702 33 1 0.000003514 -0.000007527 0.000013374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562636 RMS 0.000334162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002081969 RMS 0.000344829 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 18 19 20 21 DE= 9.21D-05 DEPred=-1.84D-05 R=-4.99D+00 Trust test=-4.99D+00 RLast= 9.54D-01 DXMaxT set to 1.10D+00 ITU= -1 1 1 1 0 0 -1 1 1 1 0 -1 0 -1 0 1 1 0 0 0 ITU= 0 Eigenvalues --- 0.00092 0.00160 0.00238 0.00239 0.00251 Eigenvalues --- 0.00336 0.00677 0.01178 0.01449 0.01727 Eigenvalues --- 0.01759 0.01765 0.01770 0.01796 0.01799 Eigenvalues --- 0.02060 0.02108 0.03474 0.03855 0.04292 Eigenvalues --- 0.04506 0.04708 0.04874 0.05047 0.05147 Eigenvalues --- 0.05356 0.05365 0.05428 0.05442 0.05487 Eigenvalues --- 0.05571 0.06223 0.09565 0.13343 0.14629 Eigenvalues --- 0.15749 0.15875 0.15979 0.15985 0.15998 Eigenvalues --- 0.16001 0.16007 0.16017 0.16023 0.16035 Eigenvalues --- 0.16066 0.16082 0.16486 0.16827 0.17132 Eigenvalues --- 0.17890 0.18957 0.22118 0.22635 0.23037 Eigenvalues --- 0.24033 0.24580 0.25658 0.26291 0.27206 Eigenvalues --- 0.28412 0.28448 0.28515 0.29242 0.29749 Eigenvalues --- 0.31522 0.33352 0.34586 0.34691 0.34770 Eigenvalues --- 0.34796 0.34802 0.34809 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34822 0.34847 Eigenvalues --- 0.34886 0.34940 0.35209 0.35487 0.38137 Eigenvalues --- 0.38294 0.40130 0.41466 0.41754 0.42216 Eigenvalues --- 0.42579 0.46293 0.79861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.34536450D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78232 0.78753 -1.22010 0.58733 0.06293 Iteration 1 RMS(Cart)= 0.07692788 RMS(Int)= 0.00577216 Iteration 2 RMS(Cart)= 0.00880034 RMS(Int)= 0.00009002 Iteration 3 RMS(Cart)= 0.00013179 RMS(Int)= 0.00002493 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89588 -0.00007 0.00024 -0.00042 -0.00018 2.89570 R2 2.06527 -0.00001 -0.00001 -0.00001 -0.00002 2.06525 R3 2.06883 -0.00004 -0.00011 0.00010 -0.00001 2.06881 R4 2.06580 0.00001 -0.00003 -0.00001 -0.00004 2.06576 R5 2.92145 -0.00029 0.00230 -0.00178 0.00052 2.92197 R6 2.89367 0.00014 0.00017 0.00077 0.00094 2.89461 R7 2.07191 0.00023 0.00019 0.00004 0.00023 2.07214 R8 2.85683 -0.00059 -0.00090 0.00050 -0.00040 2.85643 R9 2.07047 -0.00014 -0.00080 0.00077 -0.00004 2.07043 R10 2.06964 -0.00005 0.00027 -0.00061 -0.00034 2.06930 R11 2.63895 -0.00014 0.00010 -0.00029 -0.00018 2.63877 R12 2.63821 -0.00002 0.00037 -0.00013 0.00025 2.63847 R13 2.62618 0.00003 0.00006 -0.00007 0.00000 2.62617 R14 2.04990 0.00023 -0.00031 0.00040 0.00009 2.04999 R15 2.63668 -0.00009 0.00104 -0.00182 -0.00080 2.63588 R16 2.05000 0.00002 -0.00064 0.00041 -0.00023 2.04977 R17 2.63592 0.00021 -0.00060 0.00041 -0.00020 2.63572 R18 2.87680 0.00009 0.00354 -0.00062 0.00292 2.87972 R19 2.62682 0.00010 0.00026 -0.00030 -0.00004 2.62678 R20 2.04685 0.00009 0.00074 0.00024 0.00098 2.04783 R21 2.04980 0.00004 -0.00024 0.00014 -0.00009 2.04971 R22 2.90630 0.00046 -0.00596 0.00078 -0.00518 2.90112 R23 2.87490 -0.00009 0.00130 -0.00203 -0.00073 2.87417 R24 2.06281 -0.00065 -0.00043 0.00045 0.00002 2.06284 R25 2.06389 0.00016 0.00051 -0.00041 0.00010 2.06399 R26 2.05975 0.00001 -0.00027 0.00014 -0.00013 2.05962 R27 2.06149 0.00009 0.00026 0.00007 0.00033 2.06182 R28 2.56139 0.00059 -0.00067 0.00080 0.00013 2.56153 R29 2.27641 0.00009 0.00005 0.00017 0.00021 2.27662 R30 1.83333 0.00077 0.00030 -0.00010 0.00021 1.83354 R31 2.06279 0.00008 -0.00061 0.00022 -0.00039 2.06241 R32 2.06935 -0.00003 -0.00004 0.00007 0.00003 2.06938 R33 2.06536 0.00000 0.00008 -0.00004 0.00003 2.06539 A1 1.93980 0.00000 -0.00059 0.00043 -0.00016 1.93964 A2 1.93614 -0.00001 0.00005 -0.00056 -0.00051 1.93563 A3 1.94622 -0.00002 0.00057 -0.00030 0.00028 1.94650 A4 1.87701 0.00002 -0.00006 0.00017 0.00010 1.87711 A5 1.88225 0.00001 0.00001 0.00006 0.00008 1.88233 A6 1.87953 0.00001 0.00001 0.00022 0.00023 1.87976 A7 1.92387 0.00012 -0.00098 0.00014 -0.00084 1.92303 A8 1.93673 0.00017 -0.00342 0.00238 -0.00104 1.93568 A9 1.88260 -0.00005 0.00159 -0.00150 0.00010 1.88270 A10 1.95739 -0.00030 0.00184 -0.00058 0.00126 1.95865 A11 1.87711 0.00001 -0.00130 0.00072 -0.00057 1.87654 A12 1.88314 0.00006 0.00242 -0.00129 0.00112 1.88426 A13 2.01292 -0.00128 0.00043 0.00092 0.00135 2.01428 A14 1.88860 0.00040 -0.00113 0.00046 -0.00064 1.88796 A15 1.89449 0.00035 -0.00069 0.00079 0.00008 1.89457 A16 1.90177 0.00031 -0.00403 0.00161 -0.00240 1.89937 A17 1.90510 0.00042 0.00360 -0.00284 0.00075 1.90585 A18 1.85450 -0.00012 0.00191 -0.00108 0.00083 1.85533 A19 2.11502 -0.00094 0.00076 -0.00015 0.00063 2.11565 A20 2.11776 0.00055 -0.00035 -0.00036 -0.00069 2.11707 A21 2.05035 0.00040 -0.00042 0.00048 0.00009 2.05044 A22 2.11450 -0.00004 0.00037 0.00015 0.00052 2.11502 A23 2.08972 -0.00008 -0.00047 0.00035 -0.00011 2.08961 A24 2.07894 0.00011 0.00007 -0.00049 -0.00041 2.07853 A25 2.11328 -0.00029 -0.00033 -0.00064 -0.00099 2.11229 A26 2.08342 0.00018 -0.00019 0.00127 0.00111 2.08453 A27 2.08648 0.00010 0.00049 -0.00063 -0.00012 2.08636 A28 2.06031 0.00038 0.00001 0.00098 0.00106 2.06137 A29 2.09493 0.00021 0.00304 0.00247 0.00565 2.10058 A30 2.12764 -0.00059 -0.00313 -0.00373 -0.00671 2.12092 A31 2.10589 -0.00017 0.00003 -0.00023 -0.00022 2.10567 A32 2.09223 -0.00011 -0.00012 -0.00017 -0.00025 2.09198 A33 2.08500 0.00029 0.00006 0.00036 0.00046 2.08546 A34 2.12197 -0.00028 0.00025 -0.00072 -0.00047 2.12149 A35 2.08311 0.00005 0.00062 -0.00051 0.00012 2.08323 A36 2.07810 0.00023 -0.00087 0.00122 0.00035 2.07845 A37 1.96806 -0.00008 0.00215 -0.00583 -0.00360 1.96446 A38 1.93376 -0.00094 -0.01715 0.00058 -0.01654 1.91723 A39 1.88108 0.00009 -0.00313 0.00028 -0.00275 1.87833 A40 1.91384 0.00062 0.01111 0.00327 0.01437 1.92822 A41 1.89976 0.00009 0.00762 -0.00122 0.00639 1.90615 A42 1.86381 0.00024 -0.00100 0.00330 0.00233 1.86614 A43 1.93572 0.00005 -0.00059 0.00206 0.00147 1.93719 A44 1.93704 -0.00022 0.00043 0.00031 0.00075 1.93780 A45 1.91469 0.00018 0.00305 -0.00326 -0.00020 1.91449 A46 1.88619 0.00009 -0.00326 0.00096 -0.00230 1.88389 A47 1.89408 -0.00012 -0.00083 0.00113 0.00029 1.89438 A48 1.89501 0.00003 0.00109 -0.00118 -0.00007 1.89494 A49 1.94860 0.00208 0.00331 -0.00126 0.00208 1.95068 A50 2.20207 -0.00207 -0.00400 0.00098 -0.00298 2.19908 A51 2.13252 -0.00001 0.00055 0.00028 0.00086 2.13338 A52 1.86261 0.00029 0.00128 0.00009 0.00137 1.86397 A53 1.95063 -0.00009 0.00310 -0.00206 0.00104 1.95167 A54 1.93446 -0.00001 -0.00165 0.00164 -0.00001 1.93445 A55 1.93442 0.00005 -0.00052 0.00075 0.00023 1.93465 A56 1.88180 -0.00001 0.00002 -0.00035 -0.00033 1.88147 A57 1.88207 0.00007 -0.00043 -0.00038 -0.00081 1.88126 A58 1.87770 0.00000 -0.00060 0.00041 -0.00019 1.87751 D1 3.11045 0.00006 0.01080 -0.00886 0.00193 3.11238 D2 -0.99358 -0.00012 0.01000 -0.00780 0.00220 -0.99137 D3 1.06567 0.00001 0.01195 -0.00893 0.00303 1.06869 D4 -1.08529 0.00008 0.01036 -0.00873 0.00162 -1.08367 D5 1.09387 -0.00011 0.00956 -0.00768 0.00189 1.09576 D6 -3.13007 0.00003 0.01151 -0.00880 0.00271 -3.12736 D7 1.00961 0.00007 0.01079 -0.00903 0.00175 1.01136 D8 -3.09442 -0.00011 0.01000 -0.00798 0.00202 -3.09239 D9 -1.03517 0.00002 0.01194 -0.00910 0.00285 -1.03233 D10 -3.01580 0.00006 0.01509 -0.00070 0.01438 -3.00142 D11 -0.88144 -0.00011 0.00931 0.00238 0.01170 -0.86974 D12 1.12410 0.00014 0.01061 0.00177 0.01238 1.13648 D13 1.10009 -0.00003 0.01893 -0.00347 0.01545 1.11554 D14 -3.04873 -0.00020 0.01315 -0.00039 0.01277 -3.03596 D15 -1.04319 0.00005 0.01445 -0.00100 0.01345 -1.02974 D16 -0.96763 0.00007 0.01572 -0.00201 0.01371 -0.95391 D17 1.16674 -0.00010 0.00995 0.00108 0.01103 1.17777 D18 -3.11091 0.00015 0.01124 0.00046 0.01171 -3.09920 D19 3.10938 0.00007 0.01069 -0.00692 0.00377 3.11315 D20 -1.07421 -0.00002 0.01167 -0.00764 0.00404 -1.07017 D21 1.00947 0.00001 0.00951 -0.00557 0.00394 1.01341 D22 -1.01369 0.00013 0.00822 -0.00539 0.00282 -1.01087 D23 1.08591 0.00004 0.00920 -0.00611 0.00309 1.08900 D24 -3.11360 0.00007 0.00704 -0.00404 0.00299 -3.11060 D25 1.05046 0.00000 0.00924 -0.00567 0.00357 1.05403 D26 -3.13313 -0.00009 0.01022 -0.00639 0.00384 -3.12929 D27 -1.04945 -0.00006 0.00806 -0.00432 0.00374 -1.04571 D28 1.25045 -0.00004 0.04963 -0.01796 0.03165 1.28211 D29 -1.90327 0.00020 0.05670 -0.02002 0.03666 -1.86661 D30 -0.87685 0.00009 0.05383 -0.02045 0.03340 -0.84345 D31 2.25261 0.00033 0.06090 -0.02251 0.03840 2.29101 D32 -2.89511 -0.00017 0.05181 -0.01849 0.03332 -2.86179 D33 0.23436 0.00008 0.05887 -0.02056 0.03832 0.27268 D34 3.13996 0.00015 0.00479 0.00051 0.00532 -3.13790 D35 0.00526 0.00021 0.00689 -0.00043 0.00648 0.01173 D36 0.01005 -0.00008 -0.00200 0.00250 0.00051 0.01055 D37 -3.12466 -0.00003 0.00011 0.00156 0.00166 -3.12300 D38 3.14146 -0.00018 -0.00593 0.00007 -0.00584 3.13561 D39 -0.00519 -0.00016 -0.00372 -0.00291 -0.00662 -0.01181 D40 -0.01183 0.00005 0.00090 -0.00192 -0.00102 -0.01285 D41 3.12471 0.00007 0.00312 -0.00491 -0.00180 3.12292 D42 -0.00037 0.00010 0.00557 -0.00508 0.00050 0.00012 D43 -3.13940 0.00014 0.00700 -0.00388 0.00312 -3.13629 D44 3.13438 0.00005 0.00348 -0.00414 -0.00065 3.13373 D45 -0.00465 0.00008 0.00491 -0.00294 0.00197 -0.00268 D46 -0.00773 -0.00008 -0.00776 0.00678 -0.00099 -0.00872 D47 3.10765 0.00011 0.00416 -0.00513 -0.00098 3.10667 D48 3.13129 -0.00012 -0.00919 0.00558 -0.00361 3.12768 D49 -0.03651 0.00007 0.00273 -0.00633 -0.00360 -0.04011 D50 0.00598 0.00005 0.00664 -0.00617 0.00048 0.00646 D51 -3.12295 0.00017 0.00479 -0.00297 0.00183 -3.12112 D52 -3.10888 -0.00016 -0.00560 0.00588 0.00027 -3.10861 D53 0.04537 -0.00003 -0.00745 0.00908 0.00162 0.04700 D54 -2.00723 -0.00002 -0.00317 0.03746 0.03428 -1.97295 D55 2.12335 -0.00007 -0.00648 0.03700 0.03049 2.15384 D56 0.09000 0.00010 0.00559 0.03254 0.03819 0.12818 D57 1.10711 0.00019 0.00929 0.02515 0.03442 1.14154 D58 -1.04549 0.00015 0.00598 0.02469 0.03063 -1.01486 D59 -3.07884 0.00032 0.01805 0.02024 0.03832 -3.04052 D60 0.00392 -0.00003 -0.00334 0.00388 0.00054 0.00446 D61 -3.13264 -0.00005 -0.00555 0.00686 0.00132 -3.13132 D62 3.13290 -0.00016 -0.00150 0.00069 -0.00081 3.13209 D63 -0.00366 -0.00018 -0.00371 0.00368 -0.00004 -0.00369 D64 3.08933 0.00029 -0.00819 0.00590 -0.00231 3.08702 D65 -1.09695 0.00028 -0.01239 0.00869 -0.00374 -1.10068 D66 0.99719 0.00029 -0.00874 0.00530 -0.00348 0.99371 D67 -1.03022 -0.00053 -0.02062 0.00495 -0.01567 -1.04589 D68 1.06668 -0.00053 -0.02482 0.00773 -0.01709 1.04959 D69 -3.12237 -0.00052 -0.02117 0.00434 -0.01684 -3.13921 D70 1.00288 0.00016 -0.01098 0.01005 -0.00089 1.00198 D71 3.09978 0.00016 -0.01518 0.01283 -0.00232 3.09747 D72 -1.08927 0.00017 -0.01153 0.00944 -0.00206 -1.09133 D73 -1.83201 0.00037 0.18712 0.03374 0.22085 -1.61116 D74 1.30912 0.00023 0.16904 0.04260 0.21159 1.52070 D75 2.26763 0.00069 0.18842 0.03845 0.22693 2.49456 D76 -0.87443 0.00054 0.17034 0.04731 0.21767 -0.65676 D77 0.21198 0.00012 0.17386 0.03631 0.21019 0.42217 D78 -2.93008 -0.00003 0.15578 0.04517 0.20093 -2.72915 D79 3.13041 -0.00035 -0.02160 -0.00167 -0.02321 3.10720 D80 -0.01074 -0.00021 -0.00417 -0.01012 -0.01435 -0.02509 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.520935 0.001800 NO RMS Displacement 0.081846 0.001200 NO Predicted change in Energy=-3.474079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130971 -0.182811 0.091648 2 6 0 -0.075350 0.212175 1.571159 3 6 0 1.189463 -0.380527 2.234342 4 6 0 1.268116 -0.224724 3.735791 5 6 0 0.467711 -0.990681 4.585812 6 6 0 0.537515 -0.843743 5.965970 7 6 0 1.410705 0.075242 6.547864 8 6 0 2.220802 0.836363 5.705369 9 6 0 2.149122 0.683778 4.325598 10 1 0 2.797646 1.281853 3.694560 11 1 0 2.923186 1.545213 6.127879 12 6 0 1.442315 0.256181 8.060636 13 6 0 0.936389 1.637697 8.499165 14 1 0 0.917917 1.720094 9.588112 15 1 0 1.578097 2.429723 8.113422 16 1 0 -0.075223 1.795478 8.122103 17 6 0 2.851469 0.016013 8.580134 18 8 0 3.037432 -1.274532 8.950665 19 1 0 3.960857 -1.353540 9.237822 20 8 0 3.726971 0.839801 8.659262 21 1 0 0.806302 -0.515110 8.499043 22 1 0 -0.093778 -1.457027 6.599931 23 1 0 -0.217314 -1.720192 4.167047 24 1 0 1.237521 -1.446677 1.986527 25 1 0 2.071155 0.081233 1.777744 26 6 0 -0.156398 1.733068 1.734290 27 1 0 -0.146769 2.029523 2.784588 28 1 0 0.689010 2.223391 1.240285 29 1 0 -1.072969 2.124114 1.285362 30 1 0 -0.946834 -0.228310 2.070023 31 1 0 -1.034936 0.203732 -0.385659 32 1 0 0.728483 0.221119 -0.453050 33 1 0 -0.123771 -1.268676 -0.034154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532338 0.000000 3 C 2.524634 1.546240 0.000000 4 C 3.903713 2.584843 1.511559 0.000000 5 C 4.605278 3.290883 2.534290 1.396379 0.000000 6 C 5.949063 4.561241 3.816366 2.427068 1.389711 7 C 6.642746 5.195642 4.343172 2.831619 2.423856 8 C 6.171176 4.770075 3.820015 2.431616 2.768543 9 C 4.886321 3.571781 2.535161 1.396216 2.387189 10 H 4.868574 3.729229 2.735324 2.147309 3.374514 11 H 6.982122 5.615327 4.676954 3.404999 3.852024 12 C 8.134660 6.664724 5.866432 4.354985 3.818234 13 C 8.668324 7.145138 6.586751 5.125269 4.737337 14 H 9.741871 8.217782 7.652730 6.176943 5.707363 15 H 8.607851 7.103000 6.527796 5.128921 5.037475 16 H 8.270728 6.739563 6.403136 5.012535 4.534624 17 C 8.999381 7.598057 6.571802 5.102217 4.759238 18 O 9.471684 8.145969 7.023050 5.606022 5.073064 19 H 10.087921 8.804553 7.594479 6.228758 5.828802 20 O 9.451638 8.068008 7.014823 5.605332 5.528692 21 H 8.466002 7.021526 6.277850 4.794389 3.956538 22 H 6.631949 5.298596 4.675887 3.402444 2.142293 23 H 4.356589 3.239264 2.740268 2.151489 1.084808 24 H 2.657196 2.155910 1.095626 2.134018 2.748968 25 H 2.786036 2.160395 1.095027 2.138324 3.406652 26 C 2.523789 1.531762 2.555128 3.141368 3.992430 27 H 3.485197 2.186381 2.810094 2.826361 3.569821 28 H 2.789542 2.176859 2.831783 3.543471 4.644544 29 H 2.763008 2.175416 3.506050 4.123387 4.792558 30 H 2.140483 1.096529 2.148008 2.771426 2.985187 31 H 1.092882 2.179453 3.486218 4.740673 5.329174 32 H 1.094768 2.177992 2.792232 4.246925 5.189084 33 H 1.093152 2.184559 2.767575 4.152069 4.665964 6 7 8 9 10 6 C 0.000000 7 C 1.394846 0.000000 8 C 2.392515 1.394762 0.000000 9 C 2.760691 2.419513 1.390032 0.000000 10 H 3.845212 3.394239 2.138823 1.084659 0.000000 11 H 3.380051 2.150535 1.083663 2.142303 2.450747 12 C 2.533006 1.523882 2.547535 3.825300 4.685248 13 C 3.568435 2.544370 3.177601 4.449646 5.164798 14 H 4.453974 3.491631 4.189772 5.503079 6.201564 15 H 4.050918 2.832415 2.958139 4.209751 4.725595 16 H 3.462636 2.765036 3.468751 4.538396 5.302860 17 C 3.595472 2.491873 3.055321 4.363517 5.047185 18 O 3.917087 3.200248 3.956603 5.100521 5.849722 19 H 4.762792 3.972477 4.505740 5.618095 6.247088 20 O 4.501197 3.226088 3.315726 4.614607 5.070239 21 H 2.568406 2.126246 3.410559 4.545124 5.502508 22 H 1.084692 2.148029 3.378930 3.845288 4.929805 23 H 2.138703 3.397398 3.853157 3.377015 4.280830 24 H 4.085279 4.811655 4.473131 3.292584 3.577184 25 H 4.555092 4.815628 4.002356 2.619293 2.375597 26 C 5.002857 5.326790 4.714301 3.623715 3.573882 27 H 4.341093 4.517431 3.944615 3.075200 3.171221 28 H 5.635810 5.771116 4.920083 3.744529 3.369912 29 H 5.771475 6.169314 5.660715 4.658269 4.636302 30 H 4.214315 5.069634 4.937934 3.937572 4.352108 31 H 6.626688 7.353327 6.935466 5.706542 5.700809 32 H 6.509548 7.035588 6.366449 5.006770 4.754920 33 H 6.051393 6.890842 6.547545 5.290138 5.379888 11 12 13 14 15 11 H 0.000000 12 C 2.755019 0.000000 13 C 3.094982 1.535206 0.000000 14 H 4.003112 2.179730 1.092216 0.000000 15 H 2.556170 2.178419 1.089904 1.764687 0.000000 16 H 3.609711 2.162438 1.091068 1.772341 1.770821 17 C 2.890873 1.520945 2.510766 2.767406 2.768626 18 O 3.991507 2.383198 3.619297 3.723771 4.068432 19 H 4.376217 3.212480 4.317467 4.339288 4.610304 20 O 2.748013 2.432822 2.906822 3.086821 2.728269 21 H 3.787948 1.091606 2.156734 2.488909 3.068617 22 H 4.282330 2.725495 3.774342 4.477372 4.493623 23 H 4.936645 4.671236 5.601222 6.520143 6.001597 24 H 5.379932 6.311613 7.212385 8.241037 7.258189 25 H 4.668283 6.316706 6.991979 8.063354 6.774904 26 C 5.368683 6.690271 6.853234 7.926970 6.647340 27 H 4.564732 5.788489 5.829507 6.893275 5.615318 28 H 5.416646 7.138247 7.286671 8.366118 6.933474 29 H 6.305105 7.464593 7.504204 8.547662 7.331027 30 H 5.881210 6.467627 6.954307 7.987192 7.068457 31 H 7.739024 8.802239 9.213169 10.275656 9.166099 32 H 7.062477 8.543631 9.065984 10.154199 8.887307 33 H 7.427824 8.384714 9.076810 10.129456 9.108102 16 17 18 19 20 16 H 0.000000 17 C 3.455693 0.000000 18 O 4.449731 1.355501 0.000000 19 H 5.239379 1.881216 0.970266 0.000000 20 O 3.957087 1.204737 2.242941 2.280390 0.000000 21 H 2.501597 2.114563 2.399714 3.346637 3.223626 22 H 3.591120 3.842595 3.919660 4.838311 4.910641 23 H 5.293637 5.648643 5.803015 6.580600 6.503148 24 H 7.062589 6.944058 7.195035 7.746387 7.480023 25 H 6.913498 6.847310 7.363599 7.828302 7.118458 26 C 6.388634 7.672100 8.445252 9.098458 7.989601 27 H 5.343122 6.828763 7.686119 8.364325 7.136742 28 H 6.937332 7.963801 8.786382 9.352006 8.135401 29 H 6.916973 8.547455 9.338258 10.033698 8.891753 30 H 6.440737 7.541110 8.019488 8.759505 8.148827 31 H 8.708428 9.773680 10.292541 10.954197 10.241628 32 H 8.755444 9.281570 9.797861 10.336382 9.612904 33 H 8.712975 9.203719 9.524716 10.132173 9.739065 21 22 23 24 25 21 H 0.000000 22 H 2.303037 0.000000 23 H 4.611529 2.450191 0.000000 24 H 6.592924 4.801662 2.635531 0.000000 25 H 6.865227 5.505149 3.767093 1.753010 0.000000 26 C 7.193260 5.818512 4.224573 3.481007 2.773524 27 H 6.327598 5.168721 3.997065 3.825850 3.119095 28 H 7.759041 6.548591 4.993917 3.785121 2.605385 29 H 7.907867 6.482902 4.880055 4.310515 3.781708 30 H 6.669936 4.770484 2.674962 2.502558 3.047868 31 H 9.101914 7.241710 5.009703 3.676299 3.787231 32 H 8.982654 7.296357 5.099855 2.998699 2.607447 33 H 8.616749 6.636826 4.226430 2.442939 3.150068 26 27 28 29 30 26 C 0.000000 27 H 1.091378 0.000000 28 H 1.095067 1.766631 0.000000 29 H 1.092957 1.764787 1.765349 0.000000 30 H 2.141146 2.499703 3.061909 2.483042 0.000000 31 H 2.757695 3.764681 3.113633 2.545904 2.494954 32 H 2.802402 3.810340 2.622601 3.144629 3.061792 33 H 3.484096 4.338658 3.805173 3.762064 2.487440 31 32 33 31 H 0.000000 32 H 1.764792 0.000000 33 H 1.766851 1.766720 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 5.340964 -0.436657 0.038764 2 6 0 3.918060 0.050756 -0.254207 3 6 0 2.896452 -0.748870 0.587087 4 6 0 1.443659 -0.497488 0.253907 5 6 0 0.871304 -1.002945 -0.915194 6 6 0 -0.463338 -0.767708 -1.222914 7 6 0 -1.275782 -0.017707 -0.372604 8 6 0 -0.713587 0.481527 0.802157 9 6 0 0.621212 0.241231 1.106723 10 1 0 1.029825 0.633334 2.031805 11 1 0 -1.323964 1.051720 1.492552 12 6 0 -2.724832 0.269224 -0.746957 13 6 0 -2.977084 1.757449 -1.026982 14 1 0 -4.008010 1.926380 -1.345716 15 1 0 -2.798435 2.358845 -0.135748 16 1 0 -2.308687 2.101186 -1.817879 17 6 0 -3.650596 -0.229874 0.351741 18 8 0 -4.070830 -1.497173 0.117777 19 1 0 -4.626095 -1.752117 0.871501 20 8 0 -3.985644 0.387866 1.330277 21 1 0 -2.955207 -0.309133 -1.643636 22 1 0 -0.880106 -1.178121 -2.136380 23 1 0 1.472658 -1.596718 -1.595351 24 1 0 3.109036 -1.816011 0.458962 25 1 0 3.066804 -0.526439 1.645666 26 6 0 3.799949 1.560957 -0.026970 27 1 0 2.799057 1.929073 -0.258942 28 1 0 4.017213 1.816146 1.015549 29 1 0 4.509801 2.105455 -0.654814 30 1 0 3.704519 -0.149899 -1.310859 31 1 0 6.073974 0.098515 -0.570070 32 1 0 5.601522 -0.272527 1.089330 33 1 0 5.449604 -1.504619 -0.167719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5912794 0.2385187 0.2337001 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.5508396111 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= 513 RedAO= T EigKep= 1.04D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 6.52D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004350 0.001019 -0.002571 Ang= -0.59 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.909175124 A.U. after 14 cycles NFock= 14 Conv=0.12D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050772 0.000038774 -0.000070545 2 6 -0.000067150 0.000104121 0.000189957 3 6 0.000073429 -0.000768259 0.000021310 4 6 0.000628032 0.000558805 -0.000046736 5 6 -0.000295941 0.000158179 -0.000278479 6 6 0.000056895 -0.000124952 0.000258333 7 6 -0.000581248 0.000069772 -0.000453649 8 6 0.000338881 -0.000062078 -0.000048747 9 6 -0.000039552 0.000215890 -0.000110889 10 1 -0.000066743 0.000067719 -0.000129799 11 1 0.000056096 0.000036171 0.000120883 12 6 0.000138133 0.000306297 0.000760953 13 6 -0.000110158 0.000571350 -0.000264063 14 1 -0.000016702 -0.000096924 0.000007740 15 1 0.000055071 -0.000162549 -0.000023467 16 1 -0.000023290 0.000077155 0.000054239 17 6 -0.000777423 -0.001136050 0.000304338 18 8 0.000014619 0.000088851 -0.000071426 19 1 0.000412751 -0.000121549 -0.000124033 20 8 -0.000077393 0.000526438 -0.000225690 21 1 0.000334138 -0.000037656 -0.000132761 22 1 0.000017974 -0.000082354 0.000023949 23 1 -0.000119098 -0.000090625 -0.000261638 24 1 -0.000098008 0.000157909 -0.000032409 25 1 0.000084205 -0.000035468 -0.000014584 26 6 0.000030474 -0.000023150 0.000051048 27 1 0.000118668 -0.000113604 0.000248109 28 1 -0.000053152 -0.000041218 0.000049861 29 1 0.000030468 -0.000048657 -0.000044756 30 1 -0.000075108 0.000022379 0.000214763 31 1 -0.000014053 -0.000019553 0.000004181 32 1 -0.000036866 -0.000031094 0.000003469 33 1 0.000011281 -0.000004068 0.000020538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136050 RMS 0.000256926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001756539 RMS 0.000270092 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= -3.92D-04 DEPred=-3.47D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-01 DXNew= 1.8509D+00 1.6318D+00 Trust test= 1.13D+00 RLast= 5.44D-01 DXMaxT set to 1.63D+00 ITU= 1 -1 1 1 1 0 0 -1 1 1 1 0 -1 0 -1 0 1 1 0 0 ITU= 0 0 Eigenvalues --- 0.00112 0.00165 0.00238 0.00239 0.00251 Eigenvalues --- 0.00336 0.00677 0.01179 0.01380 0.01727 Eigenvalues --- 0.01762 0.01766 0.01771 0.01791 0.01802 Eigenvalues --- 0.01963 0.02093 0.03466 0.03795 0.04279 Eigenvalues --- 0.04500 0.04726 0.04855 0.05012 0.05190 Eigenvalues --- 0.05349 0.05364 0.05419 0.05443 0.05486 Eigenvalues --- 0.05562 0.06229 0.09586 0.13321 0.14694 Eigenvalues --- 0.15733 0.15801 0.15977 0.15992 0.15998 Eigenvalues --- 0.16002 0.16004 0.16018 0.16019 0.16043 Eigenvalues --- 0.16061 0.16089 0.16415 0.16817 0.17116 Eigenvalues --- 0.17267 0.18985 0.21985 0.22503 0.23023 Eigenvalues --- 0.24014 0.24574 0.25415 0.26156 0.26926 Eigenvalues --- 0.28354 0.28439 0.28488 0.28825 0.29561 Eigenvalues --- 0.31453 0.33098 0.34619 0.34692 0.34772 Eigenvalues --- 0.34796 0.34803 0.34810 0.34812 0.34813 Eigenvalues --- 0.34813 0.34815 0.34817 0.34819 0.34840 Eigenvalues --- 0.34891 0.34931 0.35056 0.35331 0.38178 Eigenvalues --- 0.38353 0.40121 0.41585 0.41761 0.42329 Eigenvalues --- 0.42438 0.45829 0.79170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.79845968D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89850 -0.10088 0.35043 -0.49571 0.34765 Iteration 1 RMS(Cart)= 0.02423071 RMS(Int)= 0.00028492 Iteration 2 RMS(Cart)= 0.00042842 RMS(Int)= 0.00001512 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89570 0.00005 0.00009 -0.00007 0.00003 2.89573 R2 2.06525 0.00000 -0.00001 0.00002 0.00001 2.06526 R3 2.06881 -0.00004 -0.00008 -0.00004 -0.00012 2.06869 R4 2.06576 0.00000 0.00001 0.00001 0.00001 2.06577 R5 2.92197 -0.00034 0.00141 -0.00128 0.00014 2.92211 R6 2.89461 -0.00021 0.00003 -0.00013 -0.00010 2.89451 R7 2.07214 0.00015 0.00014 0.00015 0.00028 2.07242 R8 2.85643 -0.00056 -0.00047 -0.00049 -0.00096 2.85547 R9 2.07043 -0.00015 -0.00061 0.00015 -0.00047 2.06997 R10 2.06930 0.00006 0.00015 -0.00008 0.00007 2.06937 R11 2.63877 -0.00006 0.00009 -0.00013 -0.00004 2.63874 R12 2.63847 -0.00008 -0.00004 -0.00010 -0.00013 2.63834 R13 2.62617 0.00004 0.00000 0.00010 0.00010 2.62628 R14 2.04999 0.00024 -0.00008 0.00049 0.00041 2.05040 R15 2.63588 -0.00005 0.00048 -0.00095 -0.00048 2.63540 R16 2.04977 0.00005 -0.00024 0.00030 0.00006 2.04983 R17 2.63572 0.00040 -0.00003 0.00083 0.00079 2.63651 R18 2.87972 0.00029 0.00166 0.00013 0.00179 2.88151 R19 2.62678 0.00013 0.00016 0.00010 0.00026 2.62704 R20 2.04783 0.00011 0.00005 0.00030 0.00035 2.04817 R21 2.04971 0.00007 -0.00006 0.00019 0.00012 2.04983 R22 2.90112 0.00032 -0.00132 0.00094 -0.00037 2.90075 R23 2.87417 -0.00034 0.00104 -0.00206 -0.00102 2.87315 R24 2.06284 -0.00022 -0.00036 0.00017 -0.00019 2.06264 R25 2.06399 0.00000 0.00023 -0.00034 -0.00010 2.06389 R26 2.05962 -0.00008 -0.00021 -0.00020 -0.00041 2.05921 R27 2.06182 0.00002 -0.00005 0.00011 0.00007 2.06189 R28 2.56153 0.00003 0.00001 -0.00026 -0.00025 2.56127 R29 2.27662 0.00029 0.00001 0.00059 0.00060 2.27723 R30 1.83354 0.00037 0.00034 0.00024 0.00058 1.83412 R31 2.06241 0.00021 -0.00028 0.00039 0.00011 2.06252 R32 2.06938 -0.00008 -0.00003 -0.00016 -0.00019 2.06919 R33 2.06539 -0.00002 0.00002 -0.00007 -0.00005 2.06534 A1 1.93964 0.00001 -0.00016 0.00035 0.00019 1.93984 A2 1.93563 0.00004 0.00001 -0.00008 -0.00007 1.93556 A3 1.94650 -0.00004 0.00009 -0.00034 -0.00026 1.94624 A4 1.87711 0.00000 0.00007 0.00014 0.00021 1.87733 A5 1.88233 0.00001 -0.00002 -0.00001 -0.00004 1.88230 A6 1.87976 -0.00001 0.00001 -0.00005 -0.00004 1.87973 A7 1.92303 0.00015 -0.00047 0.00076 0.00029 1.92333 A8 1.93568 0.00029 -0.00135 0.00212 0.00077 1.93645 A9 1.88270 -0.00004 0.00076 -0.00016 0.00060 1.88330 A10 1.95865 -0.00041 0.00134 -0.00125 0.00009 1.95874 A11 1.87654 0.00004 -0.00118 -0.00003 -0.00121 1.87533 A12 1.88426 -0.00003 0.00093 -0.00153 -0.00061 1.88365 A13 2.01428 -0.00176 -0.00116 -0.00342 -0.00458 2.00970 A14 1.88796 0.00039 -0.00085 0.00072 -0.00012 1.88785 A15 1.89457 0.00057 0.00006 0.00145 0.00150 1.89608 A16 1.89937 0.00065 -0.00131 0.00212 0.00082 1.90019 A17 1.90585 0.00046 0.00220 -0.00024 0.00196 1.90781 A18 1.85533 -0.00022 0.00120 -0.00042 0.00078 1.85611 A19 2.11565 -0.00119 -0.00086 -0.00244 -0.00330 2.11236 A20 2.11707 0.00074 0.00086 0.00134 0.00220 2.11927 A21 2.05044 0.00044 -0.00002 0.00113 0.00112 2.05156 A22 2.11502 -0.00002 0.00017 0.00003 0.00021 2.11523 A23 2.08961 -0.00018 -0.00053 -0.00057 -0.00109 2.08852 A24 2.07853 0.00020 0.00034 0.00053 0.00087 2.07940 A25 2.11229 -0.00025 -0.00014 -0.00087 -0.00102 2.11126 A26 2.08453 0.00011 -0.00028 0.00101 0.00074 2.08527 A27 2.08636 0.00013 0.00041 -0.00014 0.00028 2.08664 A28 2.06137 0.00024 -0.00016 0.00097 0.00084 2.06222 A29 2.10058 0.00004 0.00008 0.00159 0.00174 2.10232 A30 2.12092 -0.00027 0.00007 -0.00255 -0.00241 2.11852 A31 2.10567 -0.00005 0.00022 -0.00005 0.00015 2.10582 A32 2.09198 -0.00006 -0.00002 -0.00031 -0.00032 2.09166 A33 2.08546 0.00011 -0.00021 0.00039 0.00019 2.08565 A34 2.12149 -0.00037 -0.00011 -0.00120 -0.00131 2.12019 A35 2.08323 0.00008 0.00036 -0.00030 0.00006 2.08329 A36 2.07845 0.00029 -0.00025 0.00150 0.00125 2.07970 A37 1.96446 0.00000 0.00281 -0.00236 0.00049 1.96496 A38 1.91723 -0.00040 -0.00500 -0.00017 -0.00519 1.91203 A39 1.87833 0.00004 -0.00134 0.00048 -0.00085 1.87748 A40 1.92822 0.00025 0.00116 0.00332 0.00449 1.93271 A41 1.90615 0.00014 0.00293 -0.00018 0.00277 1.90892 A42 1.86614 -0.00004 -0.00081 -0.00112 -0.00195 1.86419 A43 1.93719 -0.00012 -0.00098 0.00027 -0.00071 1.93648 A44 1.93780 -0.00022 -0.00023 -0.00046 -0.00068 1.93711 A45 1.91449 0.00019 0.00219 -0.00104 0.00115 1.91564 A46 1.88389 0.00014 -0.00111 0.00071 -0.00040 1.88349 A47 1.89438 -0.00003 -0.00068 0.00081 0.00013 1.89451 A48 1.89494 0.00004 0.00076 -0.00025 0.00052 1.89546 A49 1.95068 0.00093 0.00201 -0.00015 0.00189 1.95257 A50 2.19908 -0.00104 -0.00215 -0.00041 -0.00253 2.19655 A51 2.13338 0.00010 0.00001 0.00052 0.00056 2.13394 A52 1.86397 0.00006 0.00055 -0.00015 0.00041 1.86438 A53 1.95167 -0.00026 0.00124 -0.00184 -0.00060 1.95107 A54 1.93445 0.00003 -0.00061 0.00078 0.00017 1.93461 A55 1.93465 -0.00001 -0.00050 0.00038 -0.00012 1.93453 A56 1.88147 0.00007 0.00004 -0.00002 0.00002 1.88149 A57 1.88126 0.00017 0.00006 0.00056 0.00062 1.88188 A58 1.87751 0.00001 -0.00024 0.00019 -0.00005 1.87746 D1 3.11238 0.00009 0.00111 -0.00391 -0.00280 3.10958 D2 -0.99137 -0.00012 0.00152 -0.00345 -0.00193 -0.99330 D3 1.06869 -0.00002 0.00234 -0.00420 -0.00186 1.06683 D4 -1.08367 0.00011 0.00111 -0.00355 -0.00245 -1.08612 D5 1.09576 -0.00010 0.00152 -0.00310 -0.00157 1.09419 D6 -3.12736 0.00000 0.00233 -0.00384 -0.00151 -3.12886 D7 1.01136 0.00010 0.00119 -0.00390 -0.00271 1.00865 D8 -3.09239 -0.00011 0.00160 -0.00344 -0.00184 -3.09423 D9 -1.03233 -0.00001 0.00242 -0.00419 -0.00177 -1.03410 D10 -3.00142 -0.00004 0.00546 -0.00252 0.00294 -2.99848 D11 -0.86974 -0.00010 0.00235 -0.00155 0.00079 -0.86895 D12 1.13648 0.00014 0.00335 -0.00092 0.00243 1.13891 D13 1.11554 -0.00024 0.00660 -0.00494 0.00166 1.11720 D14 -3.03596 -0.00029 0.00348 -0.00397 -0.00049 -3.03645 D15 -1.02974 -0.00005 0.00448 -0.00333 0.00115 -1.02859 D16 -0.95391 0.00001 0.00544 -0.00231 0.00313 -0.95079 D17 1.17777 -0.00004 0.00232 -0.00134 0.00098 1.17874 D18 -3.09920 0.00020 0.00332 -0.00071 0.00262 -3.09658 D19 3.11315 0.00003 0.00140 -0.00042 0.00098 3.11412 D20 -1.07017 -0.00003 0.00186 -0.00115 0.00071 -1.06946 D21 1.01341 0.00000 0.00083 -0.00016 0.00067 1.01408 D22 -1.01087 0.00015 0.00076 0.00124 0.00200 -1.00887 D23 1.08900 0.00008 0.00122 0.00051 0.00173 1.09073 D24 -3.11060 0.00012 0.00020 0.00150 0.00169 -3.10891 D25 1.05403 -0.00006 0.00068 -0.00051 0.00017 1.05420 D26 -3.12929 -0.00013 0.00114 -0.00124 -0.00009 -3.12938 D27 -1.04571 -0.00009 0.00012 -0.00025 -0.00013 -1.04584 D28 1.28211 -0.00011 0.01889 -0.00183 0.01706 1.29916 D29 -1.86661 0.00008 0.02407 0.00105 0.02512 -1.84150 D30 -0.84345 0.00010 0.02177 -0.00203 0.01975 -0.82370 D31 2.29101 0.00029 0.02695 0.00086 0.02781 2.31882 D32 -2.86179 -0.00025 0.01985 -0.00256 0.01730 -2.84449 D33 0.27268 -0.00006 0.02503 0.00032 0.02535 0.29803 D34 -3.13790 0.00010 0.00421 0.00199 0.00620 -3.13170 D35 0.01173 0.00012 0.00501 0.00249 0.00751 0.01924 D36 0.01055 -0.00009 -0.00076 -0.00079 -0.00156 0.00899 D37 -3.12300 -0.00006 0.00004 -0.00029 -0.00025 -3.12325 D38 3.13561 -0.00010 -0.00446 -0.00146 -0.00593 3.12969 D39 -0.01181 -0.00007 -0.00392 -0.00164 -0.00555 -0.01735 D40 -0.01285 0.00008 0.00054 0.00130 0.00184 -0.01101 D41 3.12292 0.00010 0.00109 0.00113 0.00222 3.12514 D42 0.00012 0.00008 0.00215 0.00006 0.00223 0.00235 D43 -3.13629 0.00008 0.00309 0.00039 0.00350 -3.13279 D44 3.13373 0.00006 0.00136 -0.00044 0.00092 3.13464 D45 -0.00268 0.00006 0.00229 -0.00012 0.00219 -0.00050 D46 -0.00872 -0.00006 -0.00321 0.00021 -0.00301 -0.01173 D47 3.10667 0.00008 0.00553 0.00059 0.00617 3.11285 D48 3.12768 -0.00006 -0.00415 -0.00011 -0.00428 3.12340 D49 -0.04011 0.00007 0.00459 0.00026 0.00490 -0.03521 D50 0.00646 0.00005 0.00298 0.00029 0.00327 0.00973 D51 -3.12112 0.00003 0.00276 -0.00144 0.00131 -3.11981 D52 -3.10861 -0.00009 -0.00596 -0.00016 -0.00607 -3.11468 D53 0.04700 -0.00011 -0.00618 -0.00189 -0.00804 0.03896 D54 -1.97295 -0.00010 -0.01744 0.01340 -0.00405 -1.97700 D55 2.15384 -0.00014 -0.01730 0.01090 -0.00638 2.14746 D56 0.12818 0.00010 -0.01294 0.01205 -0.00087 0.12731 D57 1.14154 0.00005 -0.00834 0.01385 0.00549 1.14702 D58 -1.01486 0.00001 -0.00819 0.01135 0.00316 -1.01170 D59 -3.04052 0.00025 -0.00383 0.01250 0.00867 -3.03185 D60 0.00446 -0.00006 -0.00171 -0.00107 -0.00277 0.00169 D61 -3.13132 -0.00009 -0.00225 -0.00089 -0.00315 -3.13447 D62 3.13209 -0.00004 -0.00148 0.00065 -0.00082 3.13127 D63 -0.00369 -0.00007 -0.00203 0.00082 -0.00119 -0.00488 D64 3.08702 0.00017 -0.00245 0.00379 0.00132 3.08834 D65 -1.10068 0.00012 -0.00464 0.00456 -0.00011 -1.10079 D66 0.99371 0.00016 -0.00239 0.00328 0.00086 0.99457 D67 -1.04589 -0.00016 -0.00608 0.00433 -0.00175 -1.04764 D68 1.04959 -0.00021 -0.00828 0.00510 -0.00317 1.04642 D69 -3.13921 -0.00018 -0.00603 0.00382 -0.00221 -3.14141 D70 1.00198 0.00002 -0.00462 0.00480 0.00020 1.00218 D71 3.09747 -0.00002 -0.00682 0.00557 -0.00123 3.09624 D72 -1.09133 0.00001 -0.00457 0.00429 -0.00026 -1.09159 D73 -1.61116 0.00028 0.04827 0.00270 0.05095 -1.56022 D74 1.52070 -0.00003 0.04559 -0.00166 0.04390 1.56460 D75 2.49456 0.00039 0.04734 0.00351 0.05086 2.54542 D76 -0.65676 0.00007 0.04466 -0.00085 0.04381 -0.61295 D77 0.42217 0.00010 0.04361 0.00257 0.04620 0.46837 D78 -2.72915 -0.00022 0.04093 -0.00180 0.03915 -2.69000 D79 3.10720 -0.00038 -0.01088 -0.00212 -0.01299 3.09421 D80 -0.02509 -0.00007 -0.00826 0.00206 -0.00621 -0.03130 Item Value Threshold Converged? Maximum Force 0.001757 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.153919 0.001800 NO RMS Displacement 0.024275 0.001200 NO Predicted change in Energy=-6.039651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139251 -0.181956 0.102076 2 6 0 -0.068782 0.216832 1.579949 3 6 0 1.189802 -0.394280 2.238424 4 6 0 1.271109 -0.234888 3.738844 5 6 0 0.472387 -1.002863 4.588595 6 6 0 0.535971 -0.850867 5.968560 7 6 0 1.399533 0.077594 6.549166 8 6 0 2.208965 0.840369 5.706835 9 6 0 2.143309 0.682919 4.327170 10 1 0 2.788486 1.283910 3.695358 11 1 0 2.904771 1.555656 6.129852 12 6 0 1.432879 0.261067 8.062549 13 6 0 0.918517 1.639354 8.500738 14 1 0 0.903342 1.722465 9.589626 15 1 0 1.554335 2.434690 8.112674 16 1 0 -0.095342 1.790621 8.126952 17 6 0 2.845925 0.026749 8.572478 18 8 0 3.061307 -1.274831 8.883160 19 1 0 3.989717 -1.348461 9.156372 20 8 0 3.704120 0.865314 8.684150 21 1 0 0.805529 -0.516202 8.502624 22 1 0 -0.091229 -1.467923 6.602979 23 1 0 -0.205398 -1.738823 4.168774 24 1 0 1.219401 -1.461484 1.993361 25 1 0 2.077418 0.052376 1.778203 26 6 0 -0.125090 1.739145 1.739728 27 1 0 -0.103600 2.037380 2.789409 28 1 0 0.724413 2.215161 1.239019 29 1 0 -1.038418 2.143183 1.295789 30 1 0 -0.943956 -0.208265 2.085981 31 1 0 -1.040800 0.215398 -0.370918 32 1 0 0.722332 0.208136 -0.449175 33 1 0 -0.147828 -1.268240 -0.020013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532353 0.000000 3 C 2.524964 1.546313 0.000000 4 C 3.901025 2.580734 1.511052 0.000000 5 C 4.601830 3.291272 2.531475 1.396360 0.000000 6 C 5.942978 4.556930 3.814431 2.427239 1.389765 7 C 6.633264 5.183479 4.341561 2.830556 2.422979 8 C 6.162190 4.754800 3.820069 2.430790 2.768334 9 C 4.879498 3.557782 2.536216 1.396148 2.387925 10 H 4.861283 3.711818 2.737657 2.147340 3.375132 11 H 6.972764 5.597865 4.678310 3.404676 3.852010 12 C 8.126314 6.654400 5.865918 4.355062 3.819479 13 C 8.658727 7.134118 6.589828 5.129594 4.741856 14 H 9.732801 8.207733 7.655249 6.180464 5.711694 15 H 8.595624 7.087306 6.530143 5.131983 5.040487 16 H 8.263874 6.733555 6.410940 5.022486 4.543769 17 C 8.983459 7.578069 6.560507 5.090434 4.750275 18 O 9.409855 8.084517 6.959197 5.545293 5.021928 19 H 10.019450 8.736346 7.523828 6.162831 5.775434 20 O 9.461514 8.070006 7.032478 5.620145 5.541458 21 H 8.460113 7.016066 6.277159 4.794736 3.958212 22 H 6.627047 5.298088 4.673660 3.402883 2.142822 23 H 4.355024 3.247348 2.735074 2.150985 1.085025 24 H 2.657082 2.155707 1.095380 2.133992 2.739271 25 H 2.788895 2.161603 1.095064 2.139338 3.404109 26 C 2.524427 1.531710 2.555218 3.137299 3.998954 27 H 3.485467 2.185955 2.808815 2.820364 3.579373 28 H 2.790112 2.176857 2.832768 3.542702 4.651758 29 H 2.764005 2.175263 3.506030 4.117967 4.798199 30 H 2.141056 1.096679 2.147269 2.763906 2.983369 31 H 1.092888 2.179610 3.486539 4.736858 5.326412 32 H 1.094703 2.177908 2.793675 4.246991 5.187304 33 H 1.093157 2.184392 2.766514 4.148519 4.657721 6 7 8 9 10 6 C 0.000000 7 C 1.394591 0.000000 8 C 2.393259 1.395180 0.000000 9 C 2.762281 2.420101 1.390172 0.000000 10 H 3.846888 3.395381 2.139770 1.084725 0.000000 11 H 3.380618 2.150867 1.083847 2.142698 2.452373 12 C 2.534883 1.524828 2.547015 3.825667 4.685748 13 C 3.572040 2.545408 3.179548 4.453488 5.168636 14 H 4.457479 3.492306 4.190323 5.505599 6.203910 15 H 4.053292 2.832741 2.959470 4.212557 4.728648 16 H 3.469102 2.767403 3.474158 4.547186 5.311520 17 C 3.589776 2.487655 3.046245 4.352801 5.036870 18 O 3.879686 3.168292 3.910191 5.043070 5.790931 19 H 4.726320 3.942107 4.456608 5.554901 6.180211 20 O 4.511859 3.238792 3.331743 4.631703 5.089367 21 H 2.570242 2.126366 3.409743 4.545543 5.502938 22 H 1.084724 2.147997 3.379672 3.846894 4.931491 23 H 2.139468 3.397270 3.853183 3.377329 4.280699 24 H 4.079477 4.812128 4.479694 3.301324 3.591102 25 H 4.555326 4.818947 4.009038 2.626625 2.387001 26 C 5.002818 5.311867 4.689729 3.599459 3.538453 27 H 4.342583 4.498438 3.910520 3.041032 3.122918 28 H 5.639556 5.763909 4.904624 3.727963 3.340842 29 H 5.768694 6.148840 5.630289 4.630878 4.597986 30 H 4.204466 5.049126 4.914380 3.917696 4.329873 31 H 6.619071 7.339058 6.920307 5.694660 5.686804 32 H 6.507191 7.032242 6.364453 5.005803 4.754307 33 H 6.041919 6.881840 6.541980 5.287186 5.379535 11 12 13 14 15 11 H 0.000000 12 C 2.752770 0.000000 13 C 3.094076 1.535009 0.000000 14 H 4.000447 2.179004 1.092161 0.000000 15 H 2.554988 2.177590 1.089686 1.764211 0.000000 16 H 3.611688 2.163132 1.091104 1.772409 1.771006 17 C 2.882263 1.520406 2.514070 2.771944 2.770886 18 O 3.951817 2.384148 3.637344 3.760278 4.077396 19 H 4.332531 3.213168 4.334647 4.375386 4.618725 20 O 2.764049 2.431057 2.896958 3.065771 2.722334 21 H 3.785426 1.091504 2.158515 2.490536 3.069288 22 H 4.282744 2.728123 3.778392 4.481943 4.496382 23 H 4.936858 4.673863 5.607243 6.526519 6.005765 24 H 5.390192 6.312511 7.214685 8.242613 7.262117 25 H 4.677736 6.320758 7.003857 8.073783 6.787824 26 C 5.337314 6.677578 6.841807 7.916998 6.627118 27 H 4.521163 5.772526 5.815705 6.881574 5.589611 28 H 5.395290 7.133089 7.287097 8.367043 6.927056 29 H 6.265947 7.445718 7.482962 8.528492 7.299128 30 H 5.854657 6.448951 6.930483 7.965231 7.039012 31 H 7.721647 8.788887 9.196350 10.259794 9.145016 32 H 7.061335 8.541494 9.065749 10.153989 8.885665 33 H 7.423853 8.376469 9.066112 10.119014 9.096684 16 17 18 19 20 16 H 0.000000 17 C 3.458438 0.000000 18 O 4.464670 1.355367 0.000000 19 H 5.253689 1.881593 0.970572 0.000000 20 O 3.950009 1.205056 2.243442 2.281526 0.000000 21 H 2.504821 2.112556 2.410158 3.355458 3.216111 22 H 3.597307 3.839251 3.895509 4.815413 4.917310 23 H 5.304362 5.640960 5.754311 6.528974 6.515710 24 H 7.065810 6.938675 7.134199 7.680895 7.506962 25 H 6.931738 6.837648 7.294513 7.749619 7.141367 26 C 6.387501 7.644980 8.382470 9.026160 7.978185 27 H 5.343250 6.796045 7.623725 8.292007 7.114804 28 H 6.949521 7.941637 8.722042 9.276103 8.132079 29 H 6.904961 8.515728 9.276787 9.963056 8.872006 30 H 6.419425 7.516187 7.961239 8.696643 8.142052 31 H 8.694194 9.753284 10.231619 10.886735 10.243579 32 H 8.759155 9.269994 9.734602 10.264762 9.630190 33 H 8.702438 9.190782 9.463884 10.066368 9.754589 21 22 23 24 25 21 H 0.000000 22 H 2.306209 0.000000 23 H 4.615087 2.451892 0.000000 24 H 6.590550 4.792324 2.615223 0.000000 25 H 6.867227 5.503890 3.759584 1.753357 0.000000 26 C 7.189534 5.825603 4.242991 3.480806 2.774475 27 H 6.323616 5.179829 4.021532 3.824405 3.117630 28 H 7.760597 6.557625 5.008193 3.785732 2.607486 29 H 7.900059 6.488723 4.900810 4.310218 3.783204 30 H 6.657989 4.766251 2.688141 2.501849 3.048174 31 H 9.093069 7.236746 5.012552 3.675630 3.790591 32 H 8.981441 7.294103 5.096742 3.000115 2.611845 33 H 8.608704 6.626244 4.215531 2.441380 3.151084 26 27 28 29 30 26 C 0.000000 27 H 1.091438 0.000000 28 H 1.094968 1.766612 0.000000 29 H 1.092930 1.765214 1.765212 0.000000 30 H 2.140756 2.498786 3.061665 2.482466 0.000000 31 H 2.759557 3.766382 3.115594 2.548387 2.495040 32 H 2.802393 3.810082 2.622623 3.144765 3.062176 33 H 3.484476 4.338426 3.805266 3.763283 2.488490 31 32 33 31 H 0.000000 32 H 1.764882 0.000000 33 H 1.766837 1.766648 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 5.333282 -0.422164 0.025011 2 6 0 3.906220 0.063477 -0.250224 3 6 0 2.893031 -0.759103 0.579169 4 6 0 1.439739 -0.506839 0.251173 5 6 0 0.867911 -1.010847 -0.918788 6 6 0 -0.465277 -0.771103 -1.229559 7 6 0 -1.274981 -0.015500 -0.382017 8 6 0 -0.713507 0.481648 0.794468 9 6 0 0.619993 0.237084 1.101952 10 1 0 1.029769 0.629591 2.026426 11 1 0 -1.323431 1.055128 1.482826 12 6 0 -2.725917 0.271807 -0.752612 13 6 0 -2.978876 1.759359 -1.034487 14 1 0 -4.011241 1.927234 -1.348902 15 1 0 -2.797317 2.361595 -0.144677 16 1 0 -2.314028 2.102549 -1.828656 17 6 0 -3.642173 -0.230193 0.351972 18 8 0 -4.011495 -1.519284 0.154828 19 1 0 -4.554104 -1.775787 0.917581 20 8 0 -4.004000 0.403162 1.311193 21 1 0 -2.959493 -0.310747 -1.645615 22 1 0 -0.883093 -1.183012 -2.141912 23 1 0 1.469194 -1.608174 -1.596239 24 1 0 3.111042 -1.821889 0.428126 25 1 0 3.064777 -0.557202 1.641669 26 6 0 3.780346 1.568019 0.007929 27 1 0 2.775516 1.933859 -0.210508 28 1 0 4.002418 1.803800 1.053895 29 1 0 4.483054 2.129223 -0.613157 30 1 0 3.687179 -0.116706 -1.309592 31 1 0 6.060057 0.127696 -0.578195 32 1 0 5.599320 -0.276471 1.076852 33 1 0 5.445599 -1.485574 -0.202008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5819009 0.2398799 0.2347224 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.2789914604 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= 513 RedAO= T EigKep= 1.06D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 6.51D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000327 -0.000050 -0.000964 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.909232417 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018926 0.000062616 -0.000032314 2 6 -0.000137197 0.000035296 0.000045510 3 6 0.000081509 -0.000591263 0.000056446 4 6 0.000235140 0.000566076 -0.000030176 5 6 -0.000180920 -0.000001045 -0.000140833 6 6 -0.000006614 -0.000037383 0.000156476 7 6 0.000143757 -0.000070254 -0.000191380 8 6 -0.000044911 0.000043000 -0.000064657 9 6 -0.000018101 0.000063016 0.000032052 10 1 -0.000006322 0.000001556 -0.000020735 11 1 0.000016784 -0.000001546 0.000055402 12 6 -0.000139721 0.000022385 0.000355060 13 6 0.000086913 0.000126020 -0.000048328 14 1 -0.000016263 -0.000038224 0.000003043 15 1 0.000064877 -0.000027122 -0.000048935 16 1 0.000036790 -0.000009069 0.000006465 17 6 -0.000100956 -0.000298649 -0.000088241 18 8 0.000085382 0.000150430 0.000011869 19 1 0.000009727 0.000008735 -0.000081453 20 8 -0.000087772 0.000111640 0.000020035 21 1 -0.000038486 -0.000035173 -0.000063460 22 1 -0.000026386 -0.000003194 -0.000016132 23 1 -0.000051657 -0.000009212 -0.000138066 24 1 -0.000020368 0.000080543 -0.000035800 25 1 0.000047320 0.000019446 -0.000028274 26 6 0.000036813 -0.000019742 0.000040654 27 1 0.000032860 -0.000083818 0.000144287 28 1 -0.000010955 -0.000038298 0.000010408 29 1 0.000014701 -0.000030077 -0.000018174 30 1 -0.000006248 0.000026966 0.000110945 31 1 -0.000002747 0.000000842 0.000002563 32 1 -0.000019067 -0.000020437 -0.000020181 33 1 0.000003191 -0.000004059 0.000015923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591263 RMS 0.000117190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955502 RMS 0.000131334 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 20 22 23 DE= -5.73D-05 DEPred=-6.04D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.7443D+00 3.8859D-01 Trust test= 9.49D-01 RLast= 1.30D-01 DXMaxT set to 1.63D+00 ITU= 1 1 -1 1 1 1 0 0 -1 1 1 1 0 -1 0 -1 0 1 1 0 ITU= 0 0 0 Eigenvalues --- 0.00130 0.00168 0.00238 0.00240 0.00251 Eigenvalues --- 0.00337 0.00712 0.01179 0.01404 0.01725 Eigenvalues --- 0.01761 0.01766 0.01772 0.01801 0.01820 Eigenvalues --- 0.01886 0.02117 0.03437 0.03776 0.04254 Eigenvalues --- 0.04717 0.04827 0.04878 0.04991 0.05201 Eigenvalues --- 0.05352 0.05365 0.05424 0.05440 0.05486 Eigenvalues --- 0.05558 0.06265 0.09542 0.13277 0.14807 Eigenvalues --- 0.15512 0.15785 0.15953 0.15980 0.15994 Eigenvalues --- 0.15999 0.16005 0.16015 0.16020 0.16025 Eigenvalues --- 0.16059 0.16092 0.16384 0.16834 0.17125 Eigenvalues --- 0.17365 0.19036 0.21620 0.22417 0.23019 Eigenvalues --- 0.23933 0.24385 0.24615 0.25872 0.26586 Eigenvalues --- 0.28368 0.28459 0.28501 0.28856 0.29524 Eigenvalues --- 0.31397 0.32300 0.34570 0.34701 0.34771 Eigenvalues --- 0.34794 0.34803 0.34809 0.34810 0.34813 Eigenvalues --- 0.34813 0.34816 0.34817 0.34825 0.34846 Eigenvalues --- 0.34886 0.34890 0.35064 0.35378 0.36386 Eigenvalues --- 0.38295 0.39844 0.41486 0.41758 0.42077 Eigenvalues --- 0.42291 0.45907 0.78976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.26364777D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24618 -0.14235 -0.15890 -0.00092 0.05599 Iteration 1 RMS(Cart)= 0.01341521 RMS(Int)= 0.00012444 Iteration 2 RMS(Cart)= 0.00017347 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89573 0.00003 -0.00002 0.00001 -0.00001 2.89572 R2 2.06526 0.00000 0.00000 0.00001 0.00000 2.06526 R3 2.06869 -0.00001 -0.00004 -0.00005 -0.00010 2.06859 R4 2.06577 0.00000 0.00001 0.00000 0.00001 2.06578 R5 2.92211 -0.00011 0.00026 0.00023 0.00049 2.92259 R6 2.89451 -0.00016 0.00005 -0.00009 -0.00004 2.89447 R7 2.07242 0.00004 0.00011 0.00002 0.00013 2.07255 R8 2.85547 -0.00023 -0.00037 0.00022 -0.00015 2.85532 R9 2.06997 -0.00007 -0.00020 -0.00017 -0.00037 2.06960 R10 2.06937 0.00006 -0.00003 0.00022 0.00018 2.06956 R11 2.63874 -0.00003 -0.00002 0.00002 0.00000 2.63874 R12 2.63834 -0.00004 -0.00009 -0.00003 -0.00012 2.63822 R13 2.62628 0.00002 0.00000 0.00011 0.00011 2.62638 R14 2.05040 0.00009 0.00015 -0.00006 0.00009 2.05049 R15 2.63540 0.00001 -0.00021 -0.00004 -0.00024 2.63515 R16 2.04983 0.00001 0.00000 -0.00002 -0.00003 2.04981 R17 2.63651 0.00007 0.00023 -0.00001 0.00022 2.63673 R18 2.88151 0.00007 0.00082 0.00048 0.00130 2.88280 R19 2.62704 -0.00001 0.00007 -0.00010 -0.00003 2.62702 R20 2.04817 0.00003 0.00013 0.00004 0.00017 2.04835 R21 2.04983 0.00001 0.00002 -0.00003 0.00000 2.04983 R22 2.90075 -0.00003 -0.00028 -0.00032 -0.00060 2.90015 R23 2.87315 -0.00013 -0.00021 -0.00059 -0.00080 2.87235 R24 2.06264 0.00002 -0.00018 0.00037 0.00019 2.06284 R25 2.06389 0.00000 0.00004 -0.00010 -0.00006 2.06382 R26 2.05921 0.00003 -0.00016 0.00007 -0.00008 2.05912 R27 2.06189 -0.00003 0.00001 -0.00013 -0.00012 2.06177 R28 2.56127 -0.00016 0.00002 -0.00022 -0.00021 2.56107 R29 2.27723 0.00002 0.00012 0.00002 0.00014 2.27737 R30 1.83412 -0.00001 0.00022 -0.00024 -0.00002 1.83410 R31 2.06252 0.00012 0.00000 -0.00003 -0.00003 2.06249 R32 2.06919 -0.00003 -0.00005 -0.00011 -0.00015 2.06904 R33 2.06534 -0.00002 -0.00002 -0.00003 -0.00005 2.06529 A1 1.93984 0.00000 0.00006 -0.00002 0.00003 1.93987 A2 1.93556 0.00005 -0.00007 0.00029 0.00022 1.93578 A3 1.94624 -0.00003 -0.00009 -0.00036 -0.00045 1.94579 A4 1.87733 -0.00002 0.00010 0.00005 0.00015 1.87748 A5 1.88230 0.00001 0.00000 0.00008 0.00008 1.88237 A6 1.87973 -0.00001 0.00002 -0.00003 -0.00001 1.87972 A7 1.92333 0.00013 0.00004 0.00066 0.00070 1.92403 A8 1.93645 0.00015 0.00024 -0.00004 0.00021 1.93666 A9 1.88330 -0.00003 0.00028 0.00057 0.00086 1.88416 A10 1.95874 -0.00026 0.00016 -0.00072 -0.00056 1.95817 A11 1.87533 0.00002 -0.00062 -0.00019 -0.00081 1.87452 A12 1.88365 -0.00001 -0.00014 -0.00026 -0.00040 1.88325 A13 2.00970 -0.00096 -0.00180 -0.00167 -0.00346 2.00624 A14 1.88785 0.00021 -0.00015 0.00058 0.00042 1.88827 A15 1.89608 0.00030 0.00050 0.00001 0.00052 1.89659 A16 1.90019 0.00038 0.00030 0.00035 0.00065 1.90084 A17 1.90781 0.00024 0.00076 0.00062 0.00138 1.90919 A18 1.85611 -0.00012 0.00056 0.00024 0.00079 1.85691 A19 2.11236 -0.00066 -0.00138 -0.00113 -0.00252 2.10984 A20 2.11927 0.00047 0.00099 0.00084 0.00182 2.12109 A21 2.05156 0.00019 0.00040 0.00029 0.00069 2.05225 A22 2.11523 -0.00004 0.00010 -0.00004 0.00006 2.11529 A23 2.08852 -0.00009 -0.00043 -0.00042 -0.00084 2.08767 A24 2.07940 0.00013 0.00032 0.00046 0.00078 2.08018 A25 2.11126 -0.00012 -0.00042 -0.00024 -0.00065 2.11061 A26 2.08527 0.00003 0.00030 0.00009 0.00040 2.08566 A27 2.08664 0.00008 0.00011 0.00015 0.00026 2.08690 A28 2.06222 0.00011 0.00034 0.00020 0.00054 2.06276 A29 2.10232 -0.00005 0.00083 -0.00030 0.00053 2.10285 A30 2.11852 -0.00006 -0.00110 0.00004 -0.00107 2.11745 A31 2.10582 0.00000 0.00006 0.00011 0.00018 2.10599 A32 2.09166 -0.00005 -0.00011 -0.00028 -0.00039 2.09126 A33 2.08565 0.00005 0.00005 0.00016 0.00021 2.08586 A34 2.12019 -0.00015 -0.00049 -0.00030 -0.00079 2.11940 A35 2.08329 0.00006 0.00005 0.00005 0.00011 2.08339 A36 2.07970 0.00009 0.00044 0.00025 0.00068 2.08038 A37 1.96496 0.00005 0.00036 -0.00096 -0.00059 1.96436 A38 1.91203 -0.00009 -0.00280 -0.00048 -0.00329 1.90874 A39 1.87748 -0.00003 -0.00043 0.00014 -0.00029 1.87720 A40 1.93271 -0.00011 0.00136 -0.00067 0.00068 1.93339 A41 1.90892 0.00008 0.00149 0.00084 0.00233 1.91125 A42 1.86419 0.00011 -0.00001 0.00128 0.00126 1.86545 A43 1.93648 -0.00002 -0.00026 0.00011 -0.00015 1.93634 A44 1.93711 -0.00010 -0.00021 -0.00042 -0.00063 1.93648 A45 1.91564 0.00001 0.00054 -0.00052 0.00002 1.91567 A46 1.88349 0.00007 -0.00028 0.00040 0.00012 1.88361 A47 1.89451 0.00001 -0.00007 0.00035 0.00028 1.89479 A48 1.89546 0.00004 0.00028 0.00010 0.00038 1.89584 A49 1.95257 0.00031 0.00109 -0.00019 0.00092 1.95349 A50 2.19655 -0.00030 -0.00140 0.00032 -0.00106 2.19549 A51 2.13394 -0.00001 0.00025 -0.00014 0.00012 2.13406 A52 1.86438 -0.00005 0.00026 -0.00008 0.00018 1.86456 A53 1.95107 -0.00017 -0.00017 -0.00057 -0.00074 1.95033 A54 1.93461 -0.00001 0.00010 -0.00028 -0.00017 1.93444 A55 1.93453 0.00000 -0.00009 0.00005 -0.00003 1.93449 A56 1.88149 0.00007 -0.00001 0.00031 0.00031 1.88180 A57 1.88188 0.00009 0.00017 0.00039 0.00055 1.88243 A58 1.87746 0.00002 0.00001 0.00014 0.00015 1.87760 D1 3.10958 0.00007 -0.00182 0.00133 -0.00049 3.10909 D2 -0.99330 -0.00007 -0.00141 0.00086 -0.00055 -0.99385 D3 1.06683 -0.00002 -0.00127 0.00087 -0.00040 1.06643 D4 -1.08612 0.00008 -0.00171 0.00157 -0.00014 -1.08625 D5 1.09419 -0.00006 -0.00130 0.00110 -0.00020 1.09399 D6 -3.12886 0.00000 -0.00115 0.00111 -0.00005 -3.12891 D7 1.00865 0.00008 -0.00179 0.00149 -0.00030 1.00835 D8 -3.09423 -0.00006 -0.00139 0.00102 -0.00037 -3.09460 D9 -1.03410 -0.00001 -0.00124 0.00102 -0.00022 -1.03431 D10 -2.99848 -0.00007 0.00106 -0.00193 -0.00087 -2.99935 D11 -0.86895 -0.00006 0.00010 -0.00216 -0.00206 -0.87101 D12 1.13891 0.00006 0.00093 -0.00157 -0.00064 1.13827 D13 1.11720 -0.00017 0.00059 -0.00185 -0.00126 1.11594 D14 -3.03645 -0.00016 -0.00036 -0.00209 -0.00245 -3.03890 D15 -1.02859 -0.00004 0.00047 -0.00150 -0.00103 -1.02962 D16 -0.95079 -0.00002 0.00106 -0.00099 0.00007 -0.95072 D17 1.17874 -0.00001 0.00011 -0.00123 -0.00112 1.17762 D18 -3.09658 0.00011 0.00094 -0.00064 0.00030 -3.09628 D19 3.11412 0.00000 -0.00038 -0.00020 -0.00058 3.11354 D20 -1.06946 -0.00003 -0.00043 -0.00037 -0.00081 -1.07027 D21 1.01408 -0.00001 -0.00042 -0.00035 -0.00076 1.01332 D22 -1.00887 0.00008 -0.00003 0.00011 0.00008 -1.00879 D23 1.09073 0.00006 -0.00008 -0.00006 -0.00015 1.09058 D24 -3.10891 0.00008 -0.00006 -0.00003 -0.00010 -3.10901 D25 1.05420 -0.00005 -0.00078 -0.00072 -0.00150 1.05270 D26 -3.12938 -0.00008 -0.00084 -0.00089 -0.00172 -3.13111 D27 -1.04584 -0.00005 -0.00082 -0.00086 -0.00168 -1.04751 D28 1.29916 -0.00005 0.01132 -0.00611 0.00521 1.30438 D29 -1.84150 0.00001 0.01490 -0.00668 0.00822 -1.83328 D30 -0.82370 0.00005 0.01254 -0.00598 0.00656 -0.81715 D31 2.31882 0.00010 0.01612 -0.00655 0.00956 2.32839 D32 -2.84449 -0.00015 0.01129 -0.00680 0.00449 -2.84000 D33 0.29803 -0.00009 0.01487 -0.00737 0.00750 0.30553 D34 -3.13170 0.00001 0.00296 -0.00149 0.00146 -3.13024 D35 0.01924 0.00001 0.00348 -0.00138 0.00209 0.02133 D36 0.00899 -0.00005 -0.00049 -0.00094 -0.00143 0.00756 D37 -3.12325 -0.00005 0.00003 -0.00084 -0.00080 -3.12405 D38 3.12969 -0.00002 -0.00291 0.00086 -0.00206 3.12762 D39 -0.01735 -0.00002 -0.00306 0.00094 -0.00213 -0.01948 D40 -0.01101 0.00004 0.00054 0.00031 0.00085 -0.01016 D41 3.12514 0.00003 0.00039 0.00039 0.00078 3.12592 D42 0.00235 0.00003 0.00071 -0.00017 0.00054 0.00289 D43 -3.13279 0.00001 0.00131 -0.00064 0.00068 -3.13211 D44 3.13464 0.00002 0.00019 -0.00028 -0.00010 3.13454 D45 -0.00050 0.00000 0.00079 -0.00075 0.00004 -0.00045 D46 -0.01173 0.00001 -0.00093 0.00190 0.00097 -0.01076 D47 3.11285 0.00000 0.00248 -0.00160 0.00089 3.11373 D48 3.12340 0.00003 -0.00153 0.00236 0.00083 3.12423 D49 -0.03521 0.00001 0.00187 -0.00114 0.00075 -0.03446 D50 0.00973 -0.00003 0.00097 -0.00252 -0.00154 0.00819 D51 -3.11981 -0.00001 0.00085 -0.00156 -0.00070 -3.12051 D52 -3.11468 -0.00001 -0.00251 0.00102 -0.00148 -3.11616 D53 0.03896 0.00001 -0.00263 0.00198 -0.00064 0.03832 D54 -1.97700 -0.00008 -0.00444 0.00651 0.00208 -1.97492 D55 2.14746 0.00009 -0.00438 0.00841 0.00403 2.15149 D56 0.12731 0.00003 -0.00265 0.00707 0.00442 0.13173 D57 1.14702 -0.00009 -0.00089 0.00290 0.00201 1.14903 D58 -1.01170 0.00007 -0.00083 0.00479 0.00396 -1.00774 D59 -3.03185 0.00001 0.00090 0.00345 0.00435 -3.02750 D60 0.00169 0.00000 -0.00081 0.00145 0.00064 0.00233 D61 -3.13447 0.00000 -0.00066 0.00137 0.00071 -3.13376 D62 3.13127 -0.00002 -0.00069 0.00049 -0.00020 3.13107 D63 -0.00488 -0.00001 -0.00054 0.00041 -0.00013 -0.00501 D64 3.08834 0.00006 0.00068 -0.00127 -0.00059 3.08775 D65 -1.10079 0.00006 0.00002 -0.00097 -0.00095 -1.10174 D66 0.99457 0.00006 0.00058 -0.00144 -0.00086 0.99371 D67 -1.04764 -0.00010 -0.00170 -0.00309 -0.00479 -1.05243 D68 1.04642 -0.00010 -0.00237 -0.00278 -0.00515 1.04126 D69 -3.14141 -0.00010 -0.00180 -0.00326 -0.00506 3.13671 D70 1.00218 0.00002 -0.00002 -0.00141 -0.00142 1.00076 D71 3.09624 0.00002 -0.00068 -0.00110 -0.00178 3.09445 D72 -1.09159 0.00001 -0.00012 -0.00158 -0.00169 -1.09328 D73 -1.56022 0.00005 0.03138 0.00172 0.03310 -1.52711 D74 1.56460 0.00001 0.03069 0.00104 0.03173 1.59633 D75 2.54542 0.00012 0.03195 0.00376 0.03571 2.58112 D76 -0.61295 0.00008 0.03126 0.00307 0.03434 -0.57861 D77 0.46837 0.00002 0.02942 0.00234 0.03176 0.50013 D78 -2.69000 -0.00001 0.02873 0.00166 0.03039 -2.65961 D79 3.09421 -0.00009 -0.00647 0.00152 -0.00495 3.08926 D80 -0.03130 -0.00005 -0.00581 0.00217 -0.00363 -0.03493 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.087440 0.001800 NO RMS Displacement 0.013434 0.001200 NO Predicted change in Energy=-1.101359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143142 -0.180089 0.107195 2 6 0 -0.065429 0.217610 1.584994 3 6 0 1.190937 -0.401940 2.240419 4 6 0 1.273069 -0.239542 3.740390 5 6 0 0.472187 -1.006221 4.589279 6 6 0 0.532792 -0.852741 5.969270 7 6 0 1.395208 0.076601 6.549859 8 6 0 2.205509 0.839397 5.708191 9 6 0 2.143385 0.680032 4.328596 10 1 0 2.789384 1.280327 3.696965 11 1 0 2.899802 1.555702 6.132206 12 6 0 1.427381 0.262229 8.063695 13 6 0 0.909345 1.639746 8.498860 14 1 0 0.892692 1.724484 9.587570 15 1 0 1.544350 2.435412 8.110268 16 1 0 -0.104246 1.788129 8.123376 17 6 0 2.842460 0.033960 8.569449 18 8 0 3.078037 -1.272635 8.841548 19 1 0 4.008234 -1.340495 9.110101 20 8 0 3.687330 0.882310 8.706685 21 1 0 0.803561 -0.517672 8.504383 22 1 0 -0.095433 -1.469086 6.603343 23 1 0 -0.204321 -1.742591 4.167997 24 1 0 1.212115 -1.469592 1.997320 25 1 0 2.080745 0.038092 1.777826 26 6 0 -0.110794 1.740153 1.745841 27 1 0 -0.084596 2.036794 2.795849 28 1 0 0.740862 2.210366 1.243488 29 1 0 -1.022304 2.150760 1.304262 30 1 0 -0.941623 -0.201472 2.094413 31 1 0 -1.043663 0.223143 -0.362780 32 1 0 0.719177 0.204372 -0.446753 33 1 0 -0.159138 -1.266303 -0.014816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532349 0.000000 3 C 2.525792 1.546569 0.000000 4 C 3.899910 2.578041 1.510971 0.000000 5 C 4.598935 3.288240 2.529605 1.396360 0.000000 6 C 5.939130 4.552515 3.813228 2.427329 1.389821 7 C 6.628750 5.177183 4.340737 2.829837 2.422466 8 C 6.158464 4.748108 3.820435 2.430184 2.768154 9 C 4.877319 3.552470 2.537382 1.396085 2.388369 10 H 4.859936 3.706716 2.739814 2.147347 3.375489 11 H 6.969450 5.591084 4.679593 3.404401 3.851933 12 C 8.122074 6.648612 5.865797 4.355060 3.820069 13 C 8.650987 7.125602 6.589072 5.129041 4.740999 14 H 9.725115 8.199383 7.654493 6.179935 5.711084 15 H 8.587063 7.077375 6.529211 5.130770 5.039021 16 H 8.254366 6.724469 6.409609 5.021853 4.542082 17 C 8.976044 7.567836 6.555468 5.085037 4.747833 18 O 9.373290 8.047346 6.920561 5.508811 4.994319 19 H 9.981622 8.697680 7.484022 6.125930 5.749191 20 O 9.473776 8.077344 7.049388 5.634828 5.554882 21 H 8.457126 7.012398 6.276998 4.795146 3.959359 22 H 6.622970 5.294306 4.672115 3.403098 2.143103 23 H 4.351467 3.245547 2.731235 2.150507 1.085073 24 H 2.659344 2.156103 1.095183 2.134252 2.735043 25 H 2.790034 2.162284 1.095162 2.140346 3.403281 26 C 2.524586 1.531688 2.554931 3.132490 3.995946 27 H 3.485234 2.185399 2.807652 2.813737 3.575800 28 H 2.790502 2.176651 2.832063 3.538335 4.648972 29 H 2.763829 2.175199 3.505867 4.113028 4.794932 30 H 2.141743 1.096746 2.146932 2.759629 2.978396 31 H 1.092891 2.179632 3.487235 4.734694 5.322784 32 H 1.094652 2.178022 2.794828 4.246885 5.185380 33 H 1.093162 2.184072 2.766931 4.148135 4.654450 6 7 8 9 10 6 C 0.000000 7 C 1.394462 0.000000 8 C 2.393633 1.395296 0.000000 9 C 2.763190 2.420311 1.390158 0.000000 10 H 3.847799 3.395833 2.140177 1.084724 0.000000 11 H 3.380812 2.150808 1.083939 2.142889 2.453247 12 C 2.535758 1.525514 2.546960 3.825989 4.686140 13 C 3.571151 2.545210 3.179377 4.453652 5.169326 14 H 4.456872 3.492238 4.190041 5.505626 6.204348 15 H 4.052046 2.832156 2.958778 4.212036 4.728803 16 H 3.467014 2.766523 3.473929 4.547536 5.312633 17 C 3.589113 2.484975 3.039939 4.346372 5.029647 18 O 3.860643 3.147093 3.878132 5.005319 5.750449 19 H 4.709716 3.923125 4.424335 5.515703 6.136476 20 O 4.522715 3.248828 3.344936 4.646756 5.105097 21 H 2.571456 2.126823 3.409661 4.546078 5.503414 22 H 1.084711 2.148028 3.380049 3.847791 4.932391 23 H 2.140036 3.397237 3.853069 3.377368 4.280440 24 H 4.076564 4.811429 4.482056 3.304995 3.597030 25 H 4.556089 4.821176 4.013157 2.631053 2.393410 26 C 4.997465 5.302267 4.677269 3.588287 3.525529 27 H 4.336033 4.486063 3.893595 3.025561 3.105481 28 H 5.635507 5.756621 4.894724 3.718452 3.328808 29 H 5.762086 6.137001 5.615429 4.618574 4.583847 30 H 4.196733 5.038760 4.903799 3.909719 4.322535 31 H 6.613440 7.331721 6.913290 5.689906 5.682553 32 H 6.505197 7.030357 6.363630 5.005855 4.755401 33 H 6.038135 6.878541 6.540515 5.287254 5.381117 11 12 13 14 15 11 H 0.000000 12 C 2.751681 0.000000 13 C 3.093548 1.534693 0.000000 14 H 3.999564 2.178595 1.092129 0.000000 15 H 2.554186 2.176827 1.089642 1.764227 0.000000 16 H 3.611521 2.162825 1.091042 1.772512 1.771163 17 C 2.873872 1.519981 2.514054 2.774173 2.768196 18 O 3.920688 2.384435 3.647276 3.783517 4.078796 19 H 4.299353 3.213175 4.342646 4.396439 4.618210 20 O 2.775175 2.430083 2.886884 3.048806 2.712969 21 H 3.784222 1.091606 2.160018 2.491687 3.069984 22 H 4.282844 2.729294 3.777222 4.481171 4.494977 23 H 4.936845 4.675278 5.606856 6.526547 6.004587 24 H 5.394254 6.312405 7.213161 8.241119 7.261375 25 H 4.683441 6.323707 7.007837 8.077592 6.792252 26 C 5.323336 6.668247 6.830376 7.905690 6.612777 27 H 4.502151 5.760673 5.802577 6.868777 5.572738 28 H 5.384159 7.126133 7.279727 8.359595 6.917290 29 H 6.248684 7.433535 7.466904 8.512468 7.279455 30 H 5.843627 6.438907 6.916149 7.951190 7.023086 31 H 7.714368 8.781404 9.184208 10.247583 9.131511 32 H 7.061440 8.540061 9.062035 10.150295 8.881502 33 H 7.423389 8.373517 9.059220 10.112218 9.089640 16 17 18 19 20 16 H 0.000000 17 C 3.458202 0.000000 18 O 4.473362 1.355258 0.000000 19 H 5.260647 1.881611 0.970563 0.000000 20 O 3.941675 1.205130 2.243482 2.281795 0.000000 21 H 2.507189 2.113206 2.420101 3.363609 3.212009 22 H 3.594444 3.841345 3.888324 4.810452 4.925688 23 H 5.302926 5.640194 5.730342 6.506281 6.529528 24 H 7.062161 6.936251 7.096754 7.643730 7.528194 25 H 6.935620 6.834206 7.253190 7.705710 7.162604 26 C 6.377719 7.628527 8.342338 8.982712 7.975900 27 H 5.333364 6.775947 7.583208 8.247855 7.106211 28 H 6.944448 7.926106 8.678951 9.228647 8.132939 29 H 6.890185 8.497069 9.238134 9.921003 8.864845 30 H 6.403758 7.503386 7.926468 8.661313 8.143950 31 H 8.680238 9.742815 10.195362 10.849060 10.250462 32 H 8.754053 9.264409 9.696304 10.224381 9.646500 33 H 8.692683 9.186396 9.429450 10.031779 9.771204 21 22 23 24 25 21 H 0.000000 22 H 2.308101 0.000000 23 H 4.617413 2.453075 0.000000 24 H 6.589002 4.788020 2.606273 0.000000 25 H 6.869254 5.503904 3.755699 1.753797 0.000000 26 C 7.184130 5.821923 4.243240 3.480774 2.775046 27 H 6.316762 5.175744 4.022545 3.822807 3.117673 28 H 7.756721 6.554831 5.007194 3.785820 2.607601 29 H 7.892785 6.484030 4.901862 4.310441 3.783721 30 H 6.650817 4.759553 2.686710 2.501228 3.048332 31 H 9.087773 7.231158 5.009644 3.677493 3.791881 32 H 8.980608 7.291633 5.093076 3.003104 2.613479 33 H 8.606044 6.621571 4.210084 2.443430 3.151521 26 27 28 29 30 26 C 0.000000 27 H 1.091421 0.000000 28 H 1.094887 1.766729 0.000000 29 H 1.092905 1.765536 1.765220 0.000000 30 H 2.140487 2.497267 3.061338 2.482708 0.000000 31 H 2.760044 3.766441 3.116678 2.548566 2.495697 32 H 2.802667 3.810288 2.623242 3.144398 3.062758 33 H 3.484398 4.337723 3.805333 3.763155 2.488974 31 32 33 31 H 0.000000 32 H 1.764938 0.000000 33 H 1.766893 1.766605 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 5.329831 -0.411693 0.017758 2 6 0 3.899890 0.071064 -0.247400 3 6 0 2.891492 -0.767327 0.572422 4 6 0 1.438014 -0.512160 0.247884 5 6 0 0.868527 -1.006439 -0.927358 6 6 0 -0.464134 -0.764301 -1.238786 7 6 0 -1.274705 -0.015347 -0.386398 8 6 0 -0.714974 0.473565 0.794499 9 6 0 0.617745 0.226096 1.102980 10 1 0 1.026426 0.611331 2.030988 11 1 0 -1.326326 1.042228 1.485726 12 6 0 -2.726137 0.274894 -0.755585 13 6 0 -2.977428 1.764015 -1.028816 14 1 0 -4.009412 1.934564 -1.342931 15 1 0 -2.796114 2.360194 -0.134940 16 1 0 -2.311553 2.111308 -1.820251 17 6 0 -3.638273 -0.231882 0.349643 18 8 0 -3.974939 -1.532503 0.171420 19 1 0 -4.513263 -1.790845 0.936574 20 8 0 -4.021424 0.408099 1.296193 21 1 0 -2.960414 -0.304512 -1.650575 22 1 0 -0.880606 -1.168996 -2.154957 23 1 0 1.471790 -1.598436 -1.607796 24 1 0 3.111862 -1.826935 0.404817 25 1 0 3.064426 -0.580384 1.637563 26 6 0 3.767300 1.571190 0.032080 27 1 0 2.760161 1.934505 -0.179755 28 1 0 3.989829 1.793081 1.080899 29 1 0 4.466389 2.144361 -0.582079 30 1 0 3.678302 -0.095039 -1.308608 31 1 0 6.052612 0.149598 -0.579695 32 1 0 5.597902 -0.279454 1.070808 33 1 0 5.446008 -1.471386 -0.224228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5785357 0.2405987 0.2353062 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.7593219406 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= 513 RedAO= T EigKep= 1.07D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 6.49D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002590 0.000121 -0.000640 Ang= -0.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.909245317 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011634 -0.000019717 0.000051220 2 6 -0.000059639 0.000040726 -0.000021637 3 6 -0.000019741 -0.000225886 0.000087854 4 6 0.000099148 0.000331732 -0.000082325 5 6 -0.000067116 -0.000019114 -0.000001539 6 6 0.000017925 -0.000029456 0.000018670 7 6 0.000021868 0.000058111 0.000015318 8 6 -0.000014594 -0.000068642 0.000027764 9 6 -0.000037832 -0.000030856 -0.000008032 10 1 0.000005129 0.000012262 0.000009538 11 1 0.000000636 0.000023054 0.000000718 12 6 0.000010961 0.000086442 -0.000213897 13 6 -0.000004325 -0.000075240 0.000046760 14 1 0.000003284 0.000003413 -0.000011237 15 1 0.000017269 -0.000004188 -0.000015091 16 1 -0.000002428 0.000014231 0.000005816 17 6 0.000067818 -0.000165914 0.000157583 18 8 0.000019729 0.000127288 -0.000025527 19 1 -0.000056009 0.000038359 -0.000015850 20 8 0.000030347 -0.000017093 -0.000006853 21 1 -0.000028514 -0.000004457 0.000007441 22 1 -0.000020247 -0.000007384 -0.000016761 23 1 -0.000056179 -0.000003378 -0.000056190 24 1 0.000025181 0.000017371 -0.000055327 25 1 0.000006493 0.000003908 0.000011491 26 6 0.000026090 -0.000061107 0.000032050 27 1 -0.000001984 -0.000006996 0.000096549 28 1 0.000011944 -0.000007965 -0.000006964 29 1 0.000005612 -0.000009981 -0.000000046 30 1 0.000011242 0.000014128 0.000002517 31 1 0.000003062 -0.000000880 0.000001852 32 1 -0.000004234 -0.000002275 -0.000015322 33 1 0.000000739 -0.000010496 -0.000020544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331732 RMS 0.000062362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336511 RMS 0.000053153 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 20 22 23 24 DE= -1.29D-05 DEPred=-1.10D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 8.43D-02 DXNew= 2.7443D+00 2.5299D-01 Trust test= 1.17D+00 RLast= 8.43D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 -1 1 1 1 0 0 -1 1 1 1 0 -1 0 -1 0 1 1 ITU= 0 0 0 0 Eigenvalues --- 0.00149 0.00170 0.00238 0.00240 0.00249 Eigenvalues --- 0.00341 0.00709 0.01184 0.01363 0.01722 Eigenvalues --- 0.01762 0.01767 0.01772 0.01805 0.01818 Eigenvalues --- 0.01878 0.02122 0.03417 0.03870 0.04409 Eigenvalues --- 0.04710 0.04820 0.04930 0.05006 0.05166 Eigenvalues --- 0.05358 0.05368 0.05429 0.05441 0.05488 Eigenvalues --- 0.05558 0.06287 0.09508 0.13271 0.14772 Eigenvalues --- 0.15349 0.15787 0.15929 0.15977 0.15995 Eigenvalues --- 0.16001 0.16006 0.16014 0.16022 0.16024 Eigenvalues --- 0.16061 0.16087 0.16469 0.16827 0.17142 Eigenvalues --- 0.17455 0.18931 0.20525 0.22257 0.23015 Eigenvalues --- 0.23118 0.24071 0.24581 0.25836 0.26533 Eigenvalues --- 0.28345 0.28454 0.28498 0.28862 0.29645 Eigenvalues --- 0.30991 0.31623 0.34451 0.34699 0.34770 Eigenvalues --- 0.34791 0.34801 0.34808 0.34812 0.34813 Eigenvalues --- 0.34813 0.34815 0.34817 0.34826 0.34845 Eigenvalues --- 0.34868 0.34885 0.35035 0.35463 0.35503 Eigenvalues --- 0.38297 0.39788 0.41469 0.41760 0.42031 Eigenvalues --- 0.42286 0.45952 0.79021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.01248363D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26284 -0.24774 -0.08936 0.09247 -0.01821 Iteration 1 RMS(Cart)= 0.00667272 RMS(Int)= 0.00001598 Iteration 2 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89572 -0.00001 0.00001 -0.00008 -0.00008 2.89564 R2 2.06526 -0.00001 0.00000 -0.00002 -0.00001 2.06525 R3 2.06859 0.00001 -0.00003 0.00002 0.00000 2.06859 R4 2.06578 0.00001 0.00000 0.00005 0.00005 2.06583 R5 2.92259 -0.00007 0.00001 -0.00018 -0.00017 2.92242 R6 2.89447 -0.00008 -0.00004 -0.00004 -0.00008 2.89439 R7 2.07255 -0.00001 0.00002 -0.00005 -0.00003 2.07252 R8 2.85532 -0.00013 0.00004 -0.00025 -0.00022 2.85511 R9 2.06960 0.00000 -0.00007 0.00004 -0.00004 2.06956 R10 2.06956 0.00000 0.00007 -0.00004 0.00004 2.06959 R11 2.63874 0.00001 0.00000 0.00005 0.00005 2.63879 R12 2.63822 -0.00004 -0.00004 -0.00011 -0.00015 2.63807 R13 2.62638 -0.00002 0.00004 -0.00009 -0.00005 2.62634 R14 2.05049 0.00006 0.00003 0.00008 0.00010 2.05059 R15 2.63515 0.00004 -0.00004 0.00007 0.00003 2.63518 R16 2.04981 0.00001 0.00002 0.00001 0.00003 2.04984 R17 2.63673 -0.00004 0.00011 -0.00025 -0.00014 2.63659 R18 2.88280 -0.00006 0.00008 -0.00045 -0.00037 2.88243 R19 2.62702 0.00000 0.00000 -0.00001 -0.00001 2.62701 R20 2.04835 0.00002 -0.00003 0.00004 0.00000 2.04835 R21 2.04983 0.00000 0.00002 0.00000 0.00001 2.04984 R22 2.90015 -0.00005 0.00039 -0.00007 0.00033 2.90048 R23 2.87235 0.00009 -0.00023 0.00041 0.00018 2.87253 R24 2.06284 0.00002 0.00009 -0.00008 0.00001 2.06285 R25 2.06382 -0.00001 -0.00006 0.00002 -0.00004 2.06378 R26 2.05912 0.00001 -0.00001 0.00004 0.00004 2.05916 R27 2.06177 0.00000 -0.00006 0.00006 0.00000 2.06177 R28 2.56107 -0.00018 -0.00001 -0.00037 -0.00037 2.56069 R29 2.27737 0.00001 0.00006 -0.00005 0.00001 2.27738 R30 1.83410 -0.00006 -0.00001 -0.00006 -0.00006 1.83403 R31 2.06249 0.00009 0.00002 0.00016 0.00018 2.06266 R32 2.06904 0.00001 -0.00004 0.00005 0.00000 2.06904 R33 2.06529 -0.00001 -0.00002 -0.00001 -0.00002 2.06527 A1 1.93987 -0.00001 0.00004 -0.00004 0.00000 1.93987 A2 1.93578 0.00001 0.00008 0.00003 0.00010 1.93588 A3 1.94579 0.00003 -0.00015 0.00026 0.00011 1.94590 A4 1.87748 -0.00001 0.00004 -0.00011 -0.00007 1.87741 A5 1.88237 -0.00001 0.00001 -0.00005 -0.00004 1.88233 A6 1.87972 -0.00002 -0.00002 -0.00010 -0.00011 1.87960 A7 1.92403 0.00004 0.00022 0.00015 0.00037 1.92441 A8 1.93666 0.00011 0.00015 0.00043 0.00058 1.93725 A9 1.88416 -0.00003 0.00012 -0.00014 -0.00002 1.88414 A10 1.95817 -0.00014 -0.00018 -0.00064 -0.00083 1.95735 A11 1.87452 0.00003 -0.00010 0.00007 -0.00002 1.87450 A12 1.88325 -0.00001 -0.00021 0.00012 -0.00009 1.88316 A13 2.00624 -0.00034 -0.00083 -0.00040 -0.00124 2.00500 A14 1.88827 0.00006 0.00018 0.00039 0.00056 1.88883 A15 1.89659 0.00013 0.00016 -0.00009 0.00007 1.89667 A16 1.90084 0.00017 0.00026 0.00063 0.00089 1.90173 A17 1.90919 0.00005 0.00027 -0.00034 -0.00007 1.90912 A18 1.85691 -0.00006 0.00003 -0.00016 -0.00013 1.85677 A19 2.10984 -0.00024 -0.00064 -0.00026 -0.00089 2.10895 A20 2.12109 0.00018 0.00045 0.00025 0.00070 2.12179 A21 2.05225 0.00005 0.00018 0.00002 0.00020 2.05244 A22 2.11529 -0.00003 -0.00002 -0.00009 -0.00012 2.11518 A23 2.08767 -0.00002 -0.00019 0.00004 -0.00015 2.08753 A24 2.08018 0.00005 0.00022 0.00005 0.00027 2.08044 A25 2.11061 -0.00002 -0.00009 0.00000 -0.00009 2.11052 A26 2.08566 -0.00002 0.00003 -0.00012 -0.00009 2.08557 A27 2.08690 0.00004 0.00005 0.00013 0.00018 2.08708 A28 2.06276 0.00002 0.00005 0.00009 0.00014 2.06290 A29 2.10285 -0.00005 -0.00027 -0.00014 -0.00040 2.10245 A30 2.11745 0.00002 0.00022 0.00005 0.00027 2.11772 A31 2.10599 0.00000 0.00007 -0.00009 -0.00002 2.10597 A32 2.09126 0.00000 -0.00009 0.00000 -0.00009 2.09117 A33 2.08586 0.00000 0.00002 0.00010 0.00012 2.08598 A34 2.11940 -0.00003 -0.00018 0.00007 -0.00011 2.11928 A35 2.08339 0.00003 -0.00001 0.00009 0.00008 2.08347 A36 2.08038 0.00000 0.00019 -0.00016 0.00003 2.08041 A37 1.96436 0.00001 -0.00007 0.00009 0.00000 1.96436 A38 1.90874 0.00008 0.00080 0.00075 0.00154 1.91028 A39 1.87720 -0.00003 0.00017 -0.00032 -0.00015 1.87705 A40 1.93339 -0.00005 -0.00082 0.00016 -0.00064 1.93275 A41 1.91125 0.00000 -0.00012 -0.00062 -0.00073 1.91052 A42 1.86545 -0.00001 0.00005 -0.00009 -0.00001 1.86543 A43 1.93634 0.00001 -0.00008 0.00019 0.00011 1.93645 A44 1.93648 -0.00003 -0.00023 -0.00017 -0.00040 1.93608 A45 1.91567 0.00002 -0.00010 0.00014 0.00004 1.91570 A46 1.88361 0.00001 0.00029 0.00000 0.00029 1.88390 A47 1.89479 -0.00001 0.00011 -0.00010 0.00001 1.89480 A48 1.89584 0.00000 0.00003 -0.00007 -0.00004 1.89581 A49 1.95349 0.00001 -0.00006 0.00034 0.00028 1.95377 A50 2.19549 0.00002 0.00012 -0.00016 -0.00003 2.19546 A51 2.13406 -0.00004 -0.00006 -0.00017 -0.00023 2.13383 A52 1.86456 -0.00007 -0.00006 -0.00026 -0.00032 1.86424 A53 1.95033 -0.00004 -0.00031 0.00008 -0.00023 1.95010 A54 1.93444 -0.00001 -0.00002 -0.00013 -0.00016 1.93428 A55 1.93449 0.00000 0.00000 0.00004 0.00004 1.93453 A56 1.88180 0.00003 0.00010 0.00000 0.00010 1.88189 A57 1.88243 0.00002 0.00020 0.00000 0.00020 1.88263 A58 1.87760 0.00001 0.00005 0.00002 0.00007 1.87767 D1 3.10909 0.00004 -0.00029 -0.00059 -0.00088 3.10822 D2 -0.99385 -0.00003 -0.00026 -0.00099 -0.00125 -0.99511 D3 1.06643 0.00000 -0.00036 -0.00069 -0.00105 1.06539 D4 -1.08625 0.00003 -0.00016 -0.00074 -0.00090 -1.08715 D5 1.09399 -0.00004 -0.00013 -0.00114 -0.00127 1.09271 D6 -3.12891 -0.00001 -0.00023 -0.00083 -0.00106 -3.12998 D7 1.00835 0.00003 -0.00023 -0.00067 -0.00090 1.00744 D8 -3.09460 -0.00003 -0.00020 -0.00107 -0.00128 -3.09588 D9 -1.03431 0.00000 -0.00030 -0.00077 -0.00107 -1.03538 D10 -2.99935 -0.00003 -0.00124 -0.00033 -0.00157 -3.00092 D11 -0.87101 0.00001 -0.00134 0.00050 -0.00083 -0.87185 D12 1.13827 0.00004 -0.00113 0.00047 -0.00066 1.13761 D13 1.11594 -0.00011 -0.00147 -0.00054 -0.00201 1.11394 D14 -3.03890 -0.00007 -0.00156 0.00029 -0.00127 -3.04018 D15 -1.02962 -0.00004 -0.00135 0.00026 -0.00110 -1.03071 D16 -0.95072 -0.00004 -0.00104 -0.00036 -0.00140 -0.95212 D17 1.17762 0.00000 -0.00114 0.00047 -0.00067 1.17695 D18 -3.09628 0.00003 -0.00093 0.00043 -0.00049 -3.09677 D19 3.11354 -0.00001 -0.00054 0.00024 -0.00029 3.11325 D20 -1.07027 -0.00001 -0.00063 0.00020 -0.00043 -1.07070 D21 1.01332 0.00000 -0.00059 0.00016 -0.00042 1.01290 D22 -1.00879 0.00002 -0.00027 0.00030 0.00003 -1.00877 D23 1.09058 0.00002 -0.00037 0.00026 -0.00011 1.09047 D24 -3.10901 0.00003 -0.00032 0.00022 -0.00010 -3.10911 D25 1.05270 -0.00003 -0.00063 0.00009 -0.00054 1.05216 D26 -3.13111 -0.00003 -0.00073 0.00005 -0.00068 -3.13179 D27 -1.04751 -0.00002 -0.00068 0.00001 -0.00067 -1.04819 D28 1.30438 -0.00003 -0.00443 -0.00360 -0.00803 1.29634 D29 -1.83328 -0.00003 -0.00421 -0.00397 -0.00818 -1.84146 D30 -0.81715 -0.00001 -0.00428 -0.00430 -0.00858 -0.82573 D31 2.32839 0.00000 -0.00407 -0.00467 -0.00874 2.31965 D32 -2.84000 -0.00007 -0.00461 -0.00427 -0.00888 -2.84888 D33 0.30553 -0.00006 -0.00439 -0.00464 -0.00903 0.29650 D34 -3.13024 -0.00001 -0.00005 -0.00050 -0.00055 -3.13079 D35 0.02133 -0.00002 -0.00008 -0.00074 -0.00082 0.02052 D36 0.00756 -0.00001 -0.00026 -0.00015 -0.00040 0.00716 D37 -3.12405 -0.00003 -0.00029 -0.00038 -0.00067 -3.12472 D38 3.12762 0.00001 -0.00002 0.00063 0.00060 3.12823 D39 -0.01948 0.00000 0.00001 0.00065 0.00066 -0.01883 D40 -0.01016 0.00002 0.00019 0.00027 0.00046 -0.00970 D41 3.12592 0.00001 0.00022 0.00029 0.00051 3.12644 D42 0.00289 0.00001 -0.00008 0.00053 0.00044 0.00333 D43 -3.13211 -0.00001 -0.00013 -0.00003 -0.00016 -3.13227 D44 3.13454 0.00002 -0.00005 0.00076 0.00071 3.13525 D45 -0.00045 0.00001 -0.00010 0.00020 0.00010 -0.00035 D46 -0.01076 0.00000 0.00048 -0.00099 -0.00051 -0.01127 D47 3.11373 -0.00001 0.00039 -0.00053 -0.00014 3.11359 D48 3.12423 0.00001 0.00053 -0.00043 0.00009 3.12432 D49 -0.03446 0.00000 0.00044 0.00003 0.00046 -0.03400 D50 0.00819 0.00000 -0.00054 0.00111 0.00056 0.00875 D51 -3.12051 -0.00001 -0.00034 0.00030 -0.00004 -3.12056 D52 -3.11616 0.00002 -0.00044 0.00064 0.00020 -3.11596 D53 0.03832 0.00000 -0.00024 -0.00017 -0.00041 0.03791 D54 -1.97492 0.00000 -0.00008 0.00174 0.00165 -1.97327 D55 2.15149 0.00000 0.00043 0.00092 0.00135 2.15284 D56 0.13173 -0.00001 -0.00017 0.00081 0.00064 0.13237 D57 1.14903 -0.00001 -0.00018 0.00222 0.00203 1.15106 D58 -1.00774 -0.00001 0.00033 0.00140 0.00173 -1.00601 D59 -3.02750 -0.00002 -0.00027 0.00129 0.00102 -3.02648 D60 0.00233 -0.00001 0.00021 -0.00077 -0.00055 0.00178 D61 -3.13376 -0.00001 0.00018 -0.00079 -0.00061 -3.13436 D62 3.13107 0.00001 0.00001 0.00004 0.00005 3.13112 D63 -0.00501 0.00001 -0.00002 0.00002 0.00000 -0.00502 D64 3.08775 -0.00003 0.00007 0.00009 0.00016 3.08791 D65 -1.10174 -0.00003 0.00023 0.00011 0.00034 -1.10141 D66 0.99371 -0.00003 0.00006 0.00000 0.00006 0.99376 D67 -1.05243 0.00004 0.00044 0.00124 0.00169 -1.05074 D68 1.04126 0.00004 0.00060 0.00126 0.00186 1.04312 D69 3.13671 0.00003 0.00043 0.00115 0.00159 3.13829 D70 1.00076 0.00000 -0.00001 0.00086 0.00084 1.00160 D71 3.09445 0.00000 0.00015 0.00087 0.00102 3.09547 D72 -1.09328 0.00000 -0.00002 0.00076 0.00074 -1.09255 D73 -1.52711 0.00001 -0.01269 0.00182 -0.01086 -1.53798 D74 1.59633 0.00000 -0.01228 0.00269 -0.00958 1.58675 D75 2.58112 -0.00002 -0.01257 0.00108 -0.01150 2.56962 D76 -0.57861 -0.00003 -0.01216 0.00194 -0.01023 -0.58884 D77 0.50013 0.00001 -0.01204 0.00178 -0.01026 0.48987 D78 -2.65961 0.00001 -0.01162 0.00265 -0.00898 -2.66859 D79 3.08926 0.00000 0.00175 0.00057 0.00232 3.09158 D80 -0.03493 0.00001 0.00136 -0.00026 0.00110 -0.03383 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.032437 0.001800 NO RMS Displacement 0.006672 0.001200 NO Predicted change in Energy=-9.860621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143206 -0.180280 0.106615 2 6 0 -0.065831 0.214671 1.585127 3 6 0 1.194173 -0.399626 2.238293 4 6 0 1.276113 -0.236921 3.738128 5 6 0 0.471734 -1.001161 4.585955 6 6 0 0.531885 -0.848558 5.966039 7 6 0 1.396933 0.077769 6.547569 8 6 0 2.210687 0.837929 5.706970 9 6 0 2.148982 0.679521 4.327251 10 1 0 2.797285 1.278112 3.696351 11 1 0 2.906917 1.551770 6.131967 12 6 0 1.428191 0.262317 8.061358 13 6 0 0.911963 1.640532 8.497074 14 1 0 0.894689 1.724743 9.585793 15 1 0 1.548629 2.435168 8.109038 16 1 0 -0.101111 1.790804 8.120947 17 6 0 2.841783 0.031430 8.570362 18 8 0 3.070516 -1.273409 8.855430 19 1 0 3.999619 -1.342682 9.127266 20 8 0 3.690676 0.876799 8.701074 21 1 0 0.801899 -0.516301 8.500824 22 1 0 -0.099206 -1.462856 6.599282 23 1 0 -0.207276 -1.734649 4.163531 24 1 0 1.220707 -1.466903 1.994165 25 1 0 2.081387 0.045334 1.775387 26 6 0 -0.118108 1.736506 1.750099 27 1 0 -0.092462 2.030229 2.801039 28 1 0 0.731114 2.211838 1.248439 29 1 0 -1.031762 2.144129 1.310217 30 1 0 -0.939402 -0.209767 2.094576 31 1 0 -1.046723 0.218641 -0.361270 32 1 0 0.716023 0.210427 -0.447759 33 1 0 -0.152943 -1.266317 -0.017846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532309 0.000000 3 C 2.526014 1.546479 0.000000 4 C 3.899431 2.576851 1.510857 0.000000 5 C 4.595268 3.282102 2.528889 1.396389 0.000000 6 C 5.935924 4.547539 3.812644 2.427255 1.389797 7 C 6.627557 5.175350 4.340377 2.829591 2.422398 8 C 6.159670 4.749797 3.820544 2.430035 2.768191 9 C 4.879257 3.555380 2.537708 1.396006 2.388469 10 H 4.864113 3.712897 2.740566 2.147332 3.375599 11 H 6.971952 5.594535 4.679971 3.404322 3.851977 12 C 8.120537 6.646498 5.865238 4.354617 3.819635 13 C 8.650350 7.124899 6.588947 5.128841 4.740169 14 H 9.724256 8.198388 7.654305 6.179709 5.710326 15 H 8.587296 7.078029 6.528961 5.130222 5.037873 16 H 8.253270 6.723272 6.409474 5.021706 4.540858 17 C 8.977193 7.568441 6.557097 5.086632 4.749618 18 O 9.384280 8.056572 6.933300 5.520957 5.005617 19 H 9.994315 8.708449 7.497855 6.138648 5.760739 20 O 9.469995 8.073814 7.044808 5.630393 5.551804 21 H 8.453927 7.008148 6.275889 4.794394 3.958573 22 H 6.618282 5.287434 4.671349 3.403031 2.143039 23 H 4.344966 3.235432 2.729997 2.150488 1.085127 24 H 2.660546 2.156429 1.095164 2.134791 2.737746 25 H 2.790075 2.162272 1.095181 2.140206 3.403738 26 C 2.525023 1.531643 2.554110 3.128982 3.985577 27 H 3.485519 2.185269 2.806476 2.809111 3.562804 28 H 2.791133 2.176501 2.830897 3.534402 4.640006 29 H 2.764248 2.175180 3.505253 4.109798 4.783703 30 H 2.141679 1.096728 2.146822 2.758715 2.970620 31 H 1.092885 2.179593 3.487348 4.733726 5.316829 32 H 1.094649 2.178059 2.795652 4.246819 5.183234 33 H 1.093189 2.184133 2.766954 4.148396 4.653548 6 7 8 9 10 6 C 0.000000 7 C 1.394478 0.000000 8 C 2.393686 1.395222 0.000000 9 C 2.763269 2.420226 1.390153 0.000000 10 H 3.847889 3.395770 2.140198 1.084731 0.000000 11 H 3.380812 2.150687 1.083941 2.142962 2.453392 12 C 2.535305 1.525317 2.546914 3.825853 4.686101 13 C 3.570178 2.545191 3.180494 4.454345 5.170371 14 H 4.456021 3.492217 4.190890 5.506179 6.205230 15 H 4.050811 2.831700 2.959632 4.212438 4.729665 16 H 3.465624 2.766613 3.475582 4.548626 5.314189 17 C 3.590614 2.486248 3.041009 4.347872 5.031121 18 O 3.869590 3.154803 3.887139 5.016729 5.762032 19 H 4.718336 3.930202 4.433257 5.527595 6.148903 20 O 4.520536 3.246119 3.340141 4.641775 5.099653 21 H 2.570689 2.126545 3.409435 4.545695 5.503131 22 H 1.084727 2.148169 3.380153 3.847889 4.932501 23 H 2.140222 3.397349 3.853168 3.377421 4.280463 24 H 4.078310 4.811503 4.480763 3.303350 3.594182 25 H 4.556486 4.821125 4.012763 2.630355 2.392144 26 C 4.987905 5.297403 4.678414 3.591466 3.535186 27 H 4.323708 4.479608 3.894934 3.029489 3.117354 28 H 5.626852 5.751378 4.894411 3.719869 3.336642 29 H 5.751334 6.131742 5.617034 4.622196 4.594042 30 H 4.190580 5.036892 4.906131 3.913283 4.329237 31 H 6.608006 7.329622 6.915040 5.692729 5.688863 32 H 6.503243 7.029641 6.364627 5.007409 4.758703 33 H 6.037415 6.878470 6.541262 5.288195 5.382677 11 12 13 14 15 11 H 0.000000 12 C 2.751703 0.000000 13 C 3.095392 1.534867 0.000000 14 H 4.000986 2.178810 1.092107 0.000000 15 H 2.556198 2.176708 1.089661 1.764411 0.000000 16 H 3.614058 2.163005 1.091042 1.772500 1.771154 17 C 2.874273 1.520078 2.513719 2.773010 2.768216 18 O 3.927551 2.384583 3.644012 3.775787 4.077595 19 H 4.306236 3.213164 4.339392 4.388613 4.616957 20 O 2.769509 2.430157 2.888971 3.052750 2.714294 21 H 3.784112 1.091613 2.159642 2.491594 3.069571 22 H 4.282887 2.728888 3.775592 4.479716 4.493251 23 H 4.936951 4.675006 5.605724 6.525538 6.003132 24 H 5.392319 6.312217 7.213828 8.241705 7.261223 25 H 4.683016 6.323541 7.006660 8.076577 6.790454 26 C 5.327821 6.663052 6.825829 7.900886 6.610767 27 H 4.507802 5.754029 5.797030 6.862993 5.570638 28 H 5.386897 7.120563 7.273364 8.353173 6.912744 29 H 6.254067 7.427684 7.462077 8.507188 7.277849 30 H 5.847881 6.436680 6.916874 7.951386 7.025648 31 H 7.718201 8.778825 9.183055 10.246047 9.132084 32 H 7.063428 8.539025 9.060554 10.148756 8.880399 33 H 7.424591 8.373185 9.060224 10.113053 9.090796 16 17 18 19 20 16 H 0.000000 17 C 3.458034 0.000000 18 O 4.470804 1.355060 0.000000 19 H 5.258080 1.881199 0.970529 0.000000 20 O 3.943299 1.205136 2.243171 2.281047 0.000000 21 H 2.506485 2.113285 2.417764 3.361659 3.213388 22 H 3.591904 3.842846 3.895283 4.817210 4.924908 23 H 5.301060 5.642336 5.742001 6.518456 6.527097 24 H 7.063804 6.936805 7.108881 7.656299 7.521723 25 H 6.933693 6.837403 7.269420 7.723751 7.158651 26 C 6.371103 7.627859 8.349410 8.992201 7.972578 27 H 5.325301 6.774222 7.587760 8.254865 7.103024 28 H 6.935506 7.925885 8.688271 9.240869 8.129152 29 H 6.883095 8.495737 9.243294 9.928690 8.861846 30 H 6.404855 7.502755 7.932208 8.668111 8.140275 31 H 8.678357 9.743181 10.204187 10.859816 10.247058 32 H 8.751459 9.267006 9.710548 10.240862 9.643328 33 H 8.694172 9.187483 9.440644 10.044036 9.766571 21 22 23 24 25 21 H 0.000000 22 H 2.307340 0.000000 23 H 4.616809 2.453250 0.000000 24 H 6.589056 4.790542 2.610933 0.000000 25 H 6.869063 5.504505 3.756267 1.753709 0.000000 26 C 7.175921 5.809548 4.228655 3.480493 2.774614 27 H 6.306524 5.160265 4.005480 3.821700 3.117272 28 H 7.748861 6.544030 4.995307 3.785359 2.606654 29 H 7.883212 6.469483 4.885294 4.310564 3.783255 30 H 6.645759 4.750635 2.672423 2.501309 3.048299 31 H 9.082635 7.223192 4.999383 3.678365 3.792151 32 H 8.978455 7.288708 5.089184 3.005185 2.614164 33 H 8.604765 6.620264 4.207873 2.444450 3.150927 26 27 28 29 30 26 C 0.000000 27 H 1.091515 0.000000 28 H 1.094889 1.766869 0.000000 29 H 1.092893 1.765731 1.765257 0.000000 30 H 2.140366 2.496794 3.061167 2.482856 0.000000 31 H 2.761181 3.767315 3.118445 2.549823 2.495242 32 H 2.802726 3.810514 2.623539 3.143952 3.062755 33 H 3.484794 4.337855 3.805600 3.763937 2.489406 31 32 33 31 H 0.000000 32 H 1.764886 0.000000 33 H 1.766885 1.766551 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 5.330246 -0.412903 0.016226 2 6 0 3.899836 0.068669 -0.248325 3 6 0 2.892281 -0.768616 0.573492 4 6 0 1.439068 -0.511537 0.249811 5 6 0 0.871619 -0.998021 -0.929696 6 6 0 -0.460927 -0.755116 -1.240912 7 6 0 -1.273088 -0.012765 -0.384245 8 6 0 -0.715390 0.468151 0.800803 9 6 0 0.617252 0.220012 1.109048 10 1 0 1.024565 0.599413 2.040065 11 1 0 -1.328189 1.031495 1.495100 12 6 0 -2.724119 0.278392 -0.753473 13 6 0 -2.976137 1.768919 -1.019243 14 1 0 -4.007889 1.940551 -1.333453 15 1 0 -2.795777 2.360236 -0.121928 16 1 0 -2.309678 2.120802 -1.808156 17 6 0 -3.639084 -0.234411 0.346758 18 8 0 -3.986300 -1.529935 0.153768 19 1 0 -4.527525 -1.791987 0.915562 20 8 0 -4.017163 0.397626 1.300665 21 1 0 -2.956555 -0.295753 -1.652333 22 1 0 -0.875769 -1.153566 -2.160573 23 1 0 1.476649 -1.584214 -1.613667 24 1 0 3.111786 -1.828579 0.407121 25 1 0 3.066309 -0.580498 1.638268 26 6 0 3.765725 1.568975 0.029212 27 1 0 2.757943 1.930706 -0.182761 28 1 0 3.988350 1.792318 1.077704 29 1 0 4.463992 2.142117 -0.585887 30 1 0 3.677418 -0.099058 -1.309085 31 1 0 6.052079 0.147231 -0.583443 32 1 0 5.599663 -0.278080 1.068602 33 1 0 5.446639 -1.473153 -0.223329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5805262 0.2404841 0.2352865 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.7603989256 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= 513 RedAO= T EigKep= 1.07D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 6.51D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002429 0.000066 0.000094 Ang= -0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.909248509 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007609 0.000000896 0.000032597 2 6 -0.000024460 0.000001880 -0.000029516 3 6 0.000018956 -0.000042164 0.000022081 4 6 0.000058025 0.000122130 -0.000034500 5 6 -0.000030836 -0.000015888 0.000044754 6 6 -0.000053942 -0.000026694 -0.000034546 7 6 0.000147703 -0.000016183 0.000050436 8 6 -0.000032453 0.000017779 0.000032424 9 6 -0.000014063 -0.000047500 -0.000054641 10 1 0.000008477 0.000000261 0.000000010 11 1 0.000001286 0.000009711 -0.000002713 12 6 -0.000117961 0.000064689 -0.000033414 13 6 0.000050724 -0.000039523 -0.000049017 14 1 0.000004493 0.000002338 0.000005170 15 1 0.000007115 0.000010588 0.000009270 16 1 -0.000001032 0.000007090 0.000003640 17 6 -0.000019421 -0.000074619 0.000131407 18 8 -0.000006401 0.000014178 -0.000034438 19 1 0.000004638 0.000000545 -0.000026443 20 8 0.000029439 0.000041623 -0.000035210 21 1 0.000009651 -0.000007241 0.000005814 22 1 -0.000001106 0.000002925 -0.000002596 23 1 -0.000020027 0.000002050 -0.000014131 24 1 0.000000470 -0.000007390 -0.000008531 25 1 -0.000003739 -0.000003920 0.000004561 26 6 -0.000001767 -0.000042973 0.000006513 27 1 -0.000007376 -0.000007206 0.000021374 28 1 0.000006318 0.000009205 0.000002597 29 1 -0.000000460 0.000007097 0.000004078 30 1 0.000000663 0.000006435 -0.000005456 31 1 -0.000002509 0.000003413 -0.000001590 32 1 0.000003330 0.000002962 -0.000008725 33 1 -0.000006127 0.000003504 -0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147703 RMS 0.000035471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084905 RMS 0.000018898 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 20 22 23 24 25 DE= -3.19D-06 DEPred=-9.86D-07 R= 3.24D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 2.7443D+00 1.0158D-01 Trust test= 3.24D+00 RLast= 3.39D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 -1 1 1 1 0 0 -1 1 1 1 0 -1 0 -1 0 1 ITU= 1 0 0 0 0 Eigenvalues --- 0.00150 0.00153 0.00237 0.00239 0.00244 Eigenvalues --- 0.00327 0.00561 0.01188 0.01465 0.01724 Eigenvalues --- 0.01762 0.01767 0.01769 0.01784 0.01822 Eigenvalues --- 0.01892 0.02171 0.03367 0.03829 0.04480 Eigenvalues --- 0.04692 0.04828 0.04991 0.05003 0.05128 Eigenvalues --- 0.05361 0.05368 0.05434 0.05439 0.05479 Eigenvalues --- 0.05570 0.06282 0.09491 0.13253 0.14825 Eigenvalues --- 0.15497 0.15674 0.15790 0.15986 0.15994 Eigenvalues --- 0.15999 0.16007 0.16012 0.16024 0.16036 Eigenvalues --- 0.16058 0.16089 0.16414 0.16832 0.17119 Eigenvalues --- 0.17230 0.18758 0.19835 0.22064 0.22557 Eigenvalues --- 0.23023 0.24011 0.24591 0.25774 0.26628 Eigenvalues --- 0.28239 0.28394 0.28498 0.28770 0.29291 Eigenvalues --- 0.30140 0.31622 0.33972 0.34705 0.34782 Eigenvalues --- 0.34794 0.34805 0.34808 0.34811 0.34813 Eigenvalues --- 0.34814 0.34815 0.34819 0.34828 0.34836 Eigenvalues --- 0.34856 0.34881 0.35009 0.35074 0.35479 Eigenvalues --- 0.38282 0.39720 0.41230 0.41773 0.42092 Eigenvalues --- 0.42270 0.45764 0.79058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.43521582D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11725 0.14985 -0.32942 0.04105 0.02127 Iteration 1 RMS(Cart)= 0.00467572 RMS(Int)= 0.00000593 Iteration 2 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89564 -0.00002 -0.00001 -0.00012 -0.00013 2.89552 R2 2.06525 0.00000 0.00000 0.00000 0.00000 2.06526 R3 2.06859 0.00001 -0.00002 0.00004 0.00002 2.06861 R4 2.06583 0.00000 0.00001 0.00001 0.00001 2.06584 R5 2.92242 0.00001 0.00009 0.00002 0.00011 2.92253 R6 2.89439 -0.00003 -0.00003 0.00001 -0.00003 2.89436 R7 2.07252 -0.00001 0.00001 -0.00003 -0.00002 2.07250 R8 2.85511 -0.00003 0.00000 -0.00001 -0.00001 2.85509 R9 2.06956 0.00001 -0.00007 0.00007 -0.00001 2.06955 R10 2.06959 0.00000 0.00006 -0.00005 0.00001 2.06960 R11 2.63879 0.00004 0.00001 0.00015 0.00016 2.63895 R12 2.63807 -0.00003 -0.00005 -0.00013 -0.00018 2.63789 R13 2.62634 -0.00002 0.00002 -0.00008 -0.00007 2.62627 R14 2.05059 0.00002 0.00001 0.00001 0.00002 2.05061 R15 2.63518 0.00006 -0.00001 0.00011 0.00009 2.63528 R16 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R17 2.63659 0.00000 0.00000 -0.00007 -0.00007 2.63651 R18 2.88243 -0.00002 0.00013 -0.00022 -0.00009 2.88234 R19 2.62701 0.00004 -0.00002 0.00013 0.00011 2.62712 R20 2.04835 0.00001 0.00000 0.00004 0.00004 2.04839 R21 2.04984 0.00001 0.00000 0.00002 0.00002 2.04986 R22 2.90048 -0.00005 0.00001 -0.00014 -0.00013 2.90035 R23 2.87253 0.00002 -0.00011 0.00015 0.00004 2.87257 R24 2.06285 0.00000 0.00006 -0.00004 0.00002 2.06287 R25 2.06378 0.00001 -0.00002 0.00002 0.00000 2.06379 R26 2.05916 0.00001 0.00001 0.00000 0.00001 2.05917 R27 2.06177 0.00000 -0.00004 0.00006 0.00002 2.06179 R28 2.56069 -0.00003 -0.00009 -0.00010 -0.00019 2.56050 R29 2.27738 0.00005 0.00000 0.00005 0.00005 2.27743 R30 1.83403 0.00000 -0.00005 0.00004 -0.00002 1.83402 R31 2.06266 0.00002 0.00001 0.00000 0.00002 2.06268 R32 2.06904 0.00001 -0.00003 0.00004 0.00001 2.06905 R33 2.06527 0.00000 -0.00001 0.00001 0.00000 2.06526 A1 1.93987 0.00000 0.00000 -0.00001 -0.00001 1.93986 A2 1.93588 0.00000 0.00008 0.00000 0.00009 1.93597 A3 1.94590 0.00000 -0.00010 0.00012 0.00002 1.94592 A4 1.87741 0.00000 0.00002 -0.00007 -0.00005 1.87735 A5 1.88233 0.00000 0.00002 -0.00003 -0.00002 1.88232 A6 1.87960 0.00000 -0.00002 -0.00002 -0.00003 1.87957 A7 1.92441 0.00001 0.00023 0.00006 0.00029 1.92470 A8 1.93725 0.00003 0.00010 0.00007 0.00017 1.93741 A9 1.88414 -0.00001 0.00019 -0.00014 0.00004 1.88418 A10 1.95735 -0.00003 -0.00028 -0.00008 -0.00036 1.95699 A11 1.87450 0.00001 -0.00013 0.00008 -0.00005 1.87445 A12 1.88316 -0.00001 -0.00010 0.00001 -0.00009 1.88307 A13 2.00500 -0.00008 -0.00081 0.00024 -0.00058 2.00442 A14 1.88883 0.00000 0.00020 0.00008 0.00028 1.88911 A15 1.89667 0.00004 0.00005 -0.00008 -0.00003 1.89663 A16 1.90173 0.00005 0.00028 0.00011 0.00039 1.90212 A17 1.90912 0.00000 0.00022 -0.00024 -0.00002 1.90910 A18 1.85677 -0.00001 0.00013 -0.00013 0.00000 1.85677 A19 2.10895 -0.00004 -0.00058 0.00015 -0.00043 2.10852 A20 2.12179 0.00003 0.00045 -0.00010 0.00034 2.12213 A21 2.05244 0.00001 0.00014 -0.00005 0.00009 2.05253 A22 2.11518 0.00000 -0.00002 0.00001 -0.00001 2.11516 A23 2.08753 -0.00001 -0.00017 0.00005 -0.00012 2.08741 A24 2.08044 0.00001 0.00019 -0.00006 0.00014 2.08058 A25 2.11052 0.00000 -0.00010 0.00001 -0.00009 2.11043 A26 2.08557 0.00000 0.00003 -0.00001 0.00002 2.08559 A27 2.08708 0.00000 0.00008 -0.00001 0.00007 2.08715 A28 2.06290 -0.00001 0.00009 -0.00001 0.00008 2.06297 A29 2.10245 -0.00002 -0.00014 -0.00006 -0.00019 2.10225 A30 2.11772 0.00003 0.00004 0.00005 0.00009 2.11781 A31 2.10597 0.00000 0.00004 -0.00003 0.00001 2.10598 A32 2.09117 0.00000 -0.00009 0.00004 -0.00005 2.09111 A33 2.08598 0.00000 0.00005 0.00000 0.00005 2.08603 A34 2.11928 0.00000 -0.00013 0.00006 -0.00007 2.11921 A35 2.08347 0.00001 0.00003 -0.00001 0.00003 2.08350 A36 2.08041 0.00000 0.00010 -0.00006 0.00005 2.08046 A37 1.96436 0.00001 -0.00011 -0.00004 -0.00016 1.96420 A38 1.91028 -0.00002 -0.00002 -0.00001 -0.00004 1.91025 A39 1.87705 0.00000 0.00002 -0.00001 0.00001 1.87706 A40 1.93275 -0.00001 -0.00048 0.00046 -0.00002 1.93274 A41 1.91052 0.00001 0.00023 0.00003 0.00026 1.91078 A42 1.86543 0.00000 0.00041 -0.00047 -0.00006 1.86538 A43 1.93645 -0.00001 -0.00001 0.00000 -0.00001 1.93644 A44 1.93608 0.00001 -0.00019 0.00010 -0.00009 1.93599 A45 1.91570 0.00001 -0.00006 0.00011 0.00005 1.91576 A46 1.88390 -0.00001 0.00014 -0.00013 0.00001 1.88391 A47 1.89480 0.00000 0.00006 -0.00006 0.00000 1.89480 A48 1.89581 0.00000 0.00007 -0.00003 0.00004 1.89585 A49 1.95377 0.00000 0.00012 0.00004 0.00016 1.95393 A50 2.19546 -0.00003 -0.00007 -0.00011 -0.00018 2.19528 A51 2.13383 0.00003 -0.00005 0.00005 0.00001 2.13384 A52 1.86424 -0.00001 -0.00004 -0.00005 -0.00009 1.86415 A53 1.95010 -0.00002 -0.00021 0.00007 -0.00013 1.94997 A54 1.93428 0.00002 -0.00007 0.00008 0.00000 1.93428 A55 1.93453 0.00001 0.00000 0.00005 0.00004 1.93458 A56 1.88189 0.00000 0.00010 -0.00008 0.00002 1.88192 A57 1.88263 0.00000 0.00015 -0.00012 0.00003 1.88267 A58 1.87767 -0.00001 0.00005 -0.00002 0.00004 1.87771 D1 3.10822 0.00001 -0.00010 -0.00019 -0.00029 3.10792 D2 -0.99511 0.00000 -0.00022 -0.00021 -0.00043 -0.99553 D3 1.06539 0.00000 -0.00018 -0.00024 -0.00041 1.06497 D4 -1.08715 0.00001 -0.00002 -0.00029 -0.00031 -1.08746 D5 1.09271 0.00000 -0.00015 -0.00030 -0.00044 1.09227 D6 -3.12998 -0.00001 -0.00010 -0.00033 -0.00043 -3.13041 D7 1.00744 0.00001 -0.00006 -0.00022 -0.00028 1.00717 D8 -3.09588 0.00000 -0.00018 -0.00024 -0.00041 -3.09629 D9 -1.03538 0.00000 -0.00013 -0.00027 -0.00040 -1.03578 D10 -3.00092 -0.00002 -0.00091 -0.00118 -0.00209 -3.00301 D11 -0.87185 -0.00001 -0.00095 -0.00082 -0.00176 -0.87361 D12 1.13761 0.00000 -0.00066 -0.00098 -0.00164 1.13597 D13 1.11394 -0.00005 -0.00100 -0.00126 -0.00226 1.11167 D14 -3.04018 -0.00003 -0.00104 -0.00089 -0.00194 -3.04212 D15 -1.03071 -0.00002 -0.00076 -0.00105 -0.00181 -1.03253 D16 -0.95212 -0.00002 -0.00063 -0.00128 -0.00191 -0.95403 D17 1.17695 -0.00001 -0.00067 -0.00091 -0.00159 1.17536 D18 -3.09677 0.00000 -0.00039 -0.00107 -0.00146 -3.09823 D19 3.11325 -0.00001 -0.00033 -0.00088 -0.00121 3.11204 D20 -1.07070 -0.00001 -0.00040 -0.00087 -0.00127 -1.07197 D21 1.01290 0.00000 -0.00038 -0.00082 -0.00120 1.01171 D22 -1.00877 0.00000 -0.00016 -0.00081 -0.00097 -1.00974 D23 1.09047 0.00000 -0.00023 -0.00081 -0.00103 1.08944 D24 -3.10911 0.00001 -0.00021 -0.00075 -0.00096 -3.11007 D25 1.05216 -0.00001 -0.00055 -0.00076 -0.00131 1.05086 D26 -3.13179 -0.00001 -0.00062 -0.00075 -0.00136 -3.13316 D27 -1.04819 0.00000 -0.00060 -0.00069 -0.00129 -1.04947 D28 1.29634 -0.00003 -0.00129 -0.00500 -0.00628 1.29006 D29 -1.84146 -0.00002 -0.00111 -0.00503 -0.00614 -1.84760 D30 -0.82573 -0.00001 -0.00120 -0.00535 -0.00654 -0.83227 D31 2.31965 -0.00001 -0.00102 -0.00538 -0.00640 2.31325 D32 -2.84888 -0.00003 -0.00163 -0.00512 -0.00675 -2.85563 D33 0.29650 -0.00002 -0.00145 -0.00516 -0.00661 0.28989 D34 -3.13079 0.00001 -0.00017 0.00030 0.00013 -3.13066 D35 0.02052 0.00000 -0.00014 -0.00015 -0.00029 0.02022 D36 0.00716 0.00000 -0.00034 0.00034 0.00000 0.00716 D37 -3.12472 -0.00001 -0.00031 -0.00011 -0.00043 -3.12515 D38 3.12823 -0.00001 0.00001 -0.00023 -0.00022 3.12801 D39 -0.01883 0.00000 -0.00001 0.00024 0.00023 -0.01860 D40 -0.00970 0.00000 0.00019 -0.00027 -0.00008 -0.00977 D41 3.12644 0.00000 0.00017 0.00020 0.00037 3.12680 D42 0.00333 0.00000 0.00005 -0.00021 -0.00016 0.00317 D43 -3.13227 -0.00001 -0.00012 -0.00037 -0.00049 -3.13276 D44 3.13525 0.00001 0.00001 0.00024 0.00026 3.13551 D45 -0.00035 0.00000 -0.00015 0.00008 -0.00007 -0.00042 D46 -0.01127 0.00001 0.00041 -0.00001 0.00040 -0.01088 D47 3.11359 -0.00001 -0.00014 -0.00113 -0.00128 3.11232 D48 3.12432 0.00001 0.00058 0.00015 0.00073 3.12505 D49 -0.03400 -0.00001 0.00002 -0.00097 -0.00095 -0.03494 D50 0.00875 -0.00001 -0.00056 0.00008 -0.00048 0.00827 D51 -3.12056 -0.00001 -0.00031 -0.00063 -0.00094 -3.12150 D52 -3.11596 0.00001 0.00000 0.00122 0.00121 -3.11475 D53 0.03791 0.00001 0.00025 0.00050 0.00075 0.03866 D54 -1.97327 -0.00001 0.00027 0.00115 0.00142 -1.97185 D55 2.15284 0.00000 0.00098 0.00059 0.00157 2.15441 D56 0.13237 0.00001 0.00050 0.00116 0.00165 0.13403 D57 1.15106 -0.00003 -0.00030 -0.00001 -0.00031 1.15075 D58 -1.00601 -0.00002 0.00041 -0.00057 -0.00015 -1.00617 D59 -3.02648 -0.00001 -0.00007 0.00000 -0.00007 -3.02655 D60 0.00178 0.00000 0.00027 0.00006 0.00033 0.00210 D61 -3.13436 0.00000 0.00029 -0.00041 -0.00012 -3.13448 D62 3.13112 0.00001 0.00002 0.00077 0.00079 3.13191 D63 -0.00502 0.00001 0.00004 0.00030 0.00034 -0.00468 D64 3.08791 0.00001 -0.00017 0.00001 -0.00016 3.08776 D65 -1.10141 0.00001 -0.00013 -0.00008 -0.00021 -1.10162 D66 0.99376 0.00001 -0.00020 0.00002 -0.00018 0.99358 D67 -1.05074 -0.00001 -0.00064 0.00031 -0.00033 -1.05107 D68 1.04312 -0.00001 -0.00060 0.00021 -0.00038 1.04274 D69 3.13829 -0.00001 -0.00067 0.00032 -0.00035 3.13794 D70 1.00160 0.00000 -0.00027 0.00003 -0.00025 1.00136 D71 3.09547 -0.00001 -0.00023 -0.00007 -0.00030 3.09517 D72 -1.09255 0.00000 -0.00031 0.00004 -0.00027 -1.09282 D73 -1.53798 0.00004 -0.00031 0.00319 0.00289 -1.53509 D74 1.58675 -0.00001 0.00012 0.00210 0.00222 1.58897 D75 2.56962 0.00004 0.00019 0.00293 0.00312 2.57274 D76 -0.58884 -0.00001 0.00061 0.00185 0.00246 -0.58638 D77 0.48987 0.00003 -0.00007 0.00292 0.00285 0.49272 D78 -2.66859 -0.00003 0.00035 0.00183 0.00218 -2.66640 D79 3.09158 -0.00005 0.00025 -0.00145 -0.00120 3.09039 D80 -0.03383 0.00001 -0.00015 -0.00040 -0.00055 -0.03438 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.015334 0.001800 NO RMS Displacement 0.004676 0.001200 NO Predicted change in Energy=-9.542918D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142008 -0.179756 0.106362 2 6 0 -0.065906 0.212007 1.585718 3 6 0 1.196635 -0.398585 2.237591 4 6 0 1.278495 -0.235940 3.737429 5 6 0 0.471250 -0.998013 4.584624 6 6 0 0.530815 -0.845720 5.964731 7 6 0 1.398286 0.078003 6.546913 8 6 0 2.214594 0.836093 5.706985 9 6 0 2.153518 0.677916 4.327155 10 1 0 2.803737 1.274940 3.696727 11 1 0 2.912026 1.548433 6.132585 12 6 0 1.427654 0.263386 8.060591 13 6 0 0.913700 1.642961 8.494455 14 1 0 0.894755 1.727953 9.583086 15 1 0 1.552842 2.435878 8.106958 16 1 0 -0.098403 1.795233 8.116492 17 6 0 2.840061 0.029990 8.571794 18 8 0 3.067116 -1.275531 8.854599 19 1 0 3.995946 -1.346256 9.126961 20 8 0 3.689648 0.874277 8.705208 21 1 0 0.799227 -0.513782 8.499604 22 1 0 -0.102822 -1.457940 6.597443 23 1 0 -0.209789 -1.729209 4.161464 24 1 0 1.226839 -1.465607 1.992789 25 1 0 2.082022 0.049812 1.774495 26 6 0 -0.124061 1.733193 1.754525 27 1 0 -0.100576 2.024180 2.806286 28 1 0 0.723915 2.212989 1.255001 29 1 0 -1.038784 2.138554 1.314781 30 1 0 -0.937695 -0.217011 2.094359 31 1 0 -1.047376 0.216383 -0.360311 32 1 0 0.715336 0.215938 -0.447416 33 1 0 -0.147120 -1.265532 -0.020693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532242 0.000000 3 C 2.526260 1.546535 0.000000 4 C 3.899440 2.576418 1.510851 0.000000 5 C 4.593524 3.278127 2.528648 1.396474 0.000000 6 C 5.934365 4.544294 3.812456 2.427289 1.389762 7 C 6.627191 5.174483 4.340284 2.829508 2.422352 8 C 6.160561 4.751316 3.820650 2.429956 2.768193 9 C 4.880587 3.557863 2.537865 1.395913 2.388526 10 H 4.866649 3.717665 2.740902 2.147272 3.375674 11 H 6.973459 5.597152 4.680217 3.404289 3.852008 12 C 8.119727 6.645098 5.865058 4.354458 3.819448 13 C 8.648521 7.123054 6.587587 5.127635 4.738912 14 H 9.722270 8.196271 7.653078 6.178660 5.709192 15 H 8.586245 7.077607 6.527675 5.129002 5.036695 16 H 8.250132 6.720020 6.407140 5.019732 4.538813 17 C 8.977766 7.568555 6.557946 5.087268 4.750325 18 O 9.382476 8.053895 6.931993 5.519542 5.004821 19 H 9.992727 8.706157 7.496509 6.137133 5.759999 20 O 9.472736 8.076504 7.047366 5.632501 5.553627 21 H 8.452457 7.005501 6.275669 4.794289 3.958425 22 H 6.615846 5.282752 4.671095 3.403087 2.143019 23 H 4.341573 3.228543 2.729447 2.150500 1.085139 24 H 2.661909 2.156683 1.095160 2.135069 2.739921 25 H 2.789566 2.162299 1.095184 2.140192 3.404313 26 C 2.525102 1.531628 2.553834 3.126749 3.977856 27 H 3.485490 2.185167 2.806414 2.806601 3.552903 28 H 2.791849 2.176492 2.830064 3.530901 4.632576 29 H 2.763882 2.175197 3.505103 4.108191 4.775995 30 H 2.141644 1.096717 2.146823 2.758901 2.965891 31 H 1.092886 2.179526 3.487529 4.733471 5.313507 32 H 1.094660 2.178070 2.796167 4.246678 5.182150 33 H 1.093196 2.184096 2.767150 4.149207 4.654341 6 7 8 9 10 6 C 0.000000 7 C 1.394528 0.000000 8 C 2.393750 1.395183 0.000000 9 C 2.763383 2.420248 1.390210 0.000000 10 H 3.848015 3.395808 2.140284 1.084741 0.000000 11 H 3.380874 2.150637 1.083963 2.143062 2.453555 12 C 2.535166 1.525270 2.546905 3.825867 4.686166 13 C 3.569263 2.544962 3.180149 4.453633 5.169707 14 H 4.455193 3.492023 4.190650 5.505622 6.204729 15 H 4.050008 2.831466 2.959240 4.211669 4.728917 16 H 3.464192 2.766322 3.475000 4.547375 5.312951 17 C 3.591137 2.486194 3.041075 4.348346 5.031650 18 O 3.868966 3.153166 3.884999 5.014815 5.760028 19 H 4.717772 3.928485 4.430812 5.525392 6.146501 20 O 4.521818 3.246941 3.341644 4.643878 5.101985 21 H 2.570567 2.126519 3.409420 4.545722 5.503201 22 H 1.084727 2.148256 3.380225 3.848007 4.932634 23 H 2.140284 3.397395 3.853186 3.377414 4.280448 24 H 4.079832 4.811671 4.479814 3.301922 3.591742 25 H 4.557006 4.821231 4.012518 2.629772 2.390981 26 C 4.980511 5.293787 4.679321 3.594357 3.543183 27 H 4.314018 4.475096 3.896873 3.034206 3.128782 28 H 5.619123 5.746066 4.892661 3.719992 3.341798 29 H 5.743829 6.128654 5.618927 4.625868 4.602658 30 H 4.187072 5.036773 4.908872 3.916870 4.334953 31 H 6.604915 7.328722 6.916399 5.694828 5.693081 32 H 6.502061 7.028947 6.364670 5.007826 4.759919 33 H 6.038306 6.879450 6.542234 5.289017 5.383379 11 12 13 14 15 11 H 0.000000 12 C 2.751710 0.000000 13 C 3.095265 1.534801 0.000000 14 H 4.000945 2.178745 1.092109 0.000000 15 H 2.555990 2.176590 1.089667 1.764423 0.000000 16 H 3.613790 2.162991 1.091052 1.772509 1.771193 17 C 2.874123 1.520097 2.513667 2.773086 2.767906 18 O 3.925326 2.384649 3.644790 3.777666 4.077567 19 H 4.303533 3.213132 4.340014 4.390466 4.616676 20 O 2.770843 2.430090 2.888110 3.051370 2.713382 21 H 3.784102 1.091625 2.159785 2.491673 3.069626 22 H 4.282952 2.728759 3.774594 4.478743 4.492403 23 H 4.937002 4.674916 5.604335 6.524260 6.001812 24 H 5.390937 6.312524 7.213384 8.241463 7.260229 25 H 4.682705 6.323671 7.004353 8.074643 6.787742 26 C 5.330982 6.658424 6.819952 7.894579 6.607509 27 H 4.512912 5.748356 5.790453 6.855907 5.567802 28 H 5.387048 7.114228 7.264340 8.343947 6.905513 29 H 6.258465 7.423310 7.456911 8.501297 7.275892 30 H 5.851873 6.435960 6.917253 7.951213 7.027941 31 H 7.720681 8.777218 9.180840 10.243430 9.131371 32 H 7.063810 8.537905 9.057196 10.145411 8.877324 33 H 7.425605 8.374046 9.060486 10.113310 9.091151 16 17 18 19 20 16 H 0.000000 17 C 3.458027 0.000000 18 O 4.471566 1.354961 0.000000 19 H 5.258678 1.881046 0.970520 0.000000 20 O 3.942598 1.205163 2.243109 2.280890 0.000000 21 H 2.506804 2.113268 2.418595 3.362380 3.213023 22 H 3.590358 3.843509 3.895707 4.817763 4.925926 23 H 5.298712 5.643348 5.741903 6.518514 6.529116 24 H 7.063221 6.937046 7.106841 7.653667 7.523102 25 H 6.929768 6.839466 7.270132 7.724692 7.162331 26 C 6.362321 7.626407 8.345483 8.989454 7.974592 27 H 5.315140 6.772387 7.583169 8.251804 7.105305 28 H 6.923206 7.923321 8.684138 9.238082 8.129779 29 H 6.874989 8.494453 9.239224 9.925854 8.864248 30 H 6.404657 7.502641 7.928419 8.664496 8.142883 31 H 8.674647 9.743172 10.201442 10.857498 10.249676 32 H 8.746249 9.267966 9.709935 10.240681 9.646267 33 H 8.693932 9.188714 9.439398 10.042464 9.769387 21 22 23 24 25 21 H 0.000000 22 H 2.307238 0.000000 23 H 4.616800 2.453369 0.000000 24 H 6.589952 4.792796 2.614678 0.000000 25 H 6.869520 5.505242 3.756986 1.753706 0.000000 26 C 7.169202 5.799796 4.217693 3.480520 2.775063 27 H 6.297998 5.147624 3.992038 3.821311 3.118726 28 H 7.741139 6.534592 4.986006 3.785410 2.606465 29 H 7.876222 6.458894 4.873442 4.310767 3.783333 30 H 6.643203 4.744964 2.662614 2.500902 3.048311 31 H 9.079713 7.218440 4.993329 3.679432 3.791869 32 H 8.977121 7.287063 5.087360 3.007296 2.613870 33 H 8.605590 6.621081 4.208250 2.445793 3.149905 26 27 28 29 30 26 C 0.000000 27 H 1.091524 0.000000 28 H 1.094894 1.766895 0.000000 29 H 1.092891 1.765759 1.765283 0.000000 30 H 2.140277 2.496106 3.061106 2.483274 0.000000 31 H 2.761477 3.767213 3.119798 2.549656 2.495048 32 H 2.802712 3.810777 2.624216 3.143044 3.062773 33 H 3.484865 4.337762 3.806075 3.763822 2.489548 31 32 33 31 H 0.000000 32 H 1.764863 0.000000 33 H 1.766882 1.766543 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 5.330296 -0.412110 0.015247 2 6 0 3.899428 0.068322 -0.248511 3 6 0 2.892374 -0.771458 0.571478 4 6 0 1.439179 -0.512462 0.249277 5 6 0 0.873330 -0.988648 -0.935291 6 6 0 -0.459063 -0.744015 -1.245645 7 6 0 -1.272712 -0.010320 -0.382874 8 6 0 -0.716556 0.460434 0.806924 9 6 0 0.616005 0.210491 1.114320 10 1 0 1.022187 0.581981 2.049025 11 1 0 -1.330394 1.017544 1.505355 12 6 0 -2.723061 0.284337 -0.751810 13 6 0 -2.974111 1.777147 -1.004997 14 1 0 -4.005264 1.951861 -1.319479 15 1 0 -2.795134 2.360471 -0.102182 16 1 0 -2.306168 2.135724 -1.789644 17 6 0 -3.639800 -0.237597 0.342663 18 8 0 -3.984228 -1.532322 0.140242 19 1 0 -4.525904 -1.800625 0.899524 20 8 0 -4.020785 0.387248 1.300179 21 1 0 -2.954304 -0.282144 -1.655841 22 1 0 -0.872523 -1.133986 -2.169554 23 1 0 1.479781 -1.567723 -1.624068 24 1 0 3.111510 -1.830991 0.401935 25 1 0 3.067069 -0.586449 1.636692 26 6 0 3.763294 1.567881 0.031979 27 1 0 2.755356 1.928819 -0.180645 28 1 0 3.984196 1.789267 1.081256 29 1 0 4.461734 2.143115 -0.580963 30 1 0 3.677301 -0.097504 -1.309619 31 1 0 6.051512 0.149790 -0.583514 32 1 0 5.599661 -0.278728 1.067831 33 1 0 5.447866 -1.471844 -0.226042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5813513 0.2405197 0.2353390 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.8219115983 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= 513 RedAO= T EigKep= 1.07D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 6.51D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003408 0.000106 -0.000067 Ang= -0.39 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) = -656.909250835 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003686 -0.000012228 0.000009543 2 6 0.000014914 -0.000006753 0.000002256 3 6 0.000002069 0.000058353 -0.000011233 4 6 -0.000001377 -0.000020550 -0.000004114 5 6 0.000004263 0.000005900 0.000038093 6 6 -0.000021286 -0.000032349 -0.000061234 7 6 0.000032169 0.000031495 0.000028005 8 6 -0.000011384 0.000007277 0.000033891 9 6 -0.000000955 -0.000018300 -0.000044671 10 1 0.000004889 -0.000000238 -0.000003171 11 1 0.000010239 -0.000003468 -0.000011652 12 6 -0.000049088 0.000035607 0.000005589 13 6 0.000025473 -0.000029482 -0.000030983 14 1 0.000006335 0.000005752 0.000002532 15 1 -0.000004089 0.000001569 0.000018014 16 1 0.000004575 0.000006377 0.000004464 17 6 0.000002748 0.000003969 0.000050462 18 8 -0.000011887 -0.000027374 -0.000025214 19 1 0.000005495 -0.000008418 -0.000003777 20 8 0.000025077 0.000023170 -0.000017656 21 1 -0.000003311 0.000000963 0.000007638 22 1 0.000010340 0.000000791 0.000004655 23 1 -0.000012291 -0.000000385 0.000003332 24 1 -0.000009425 -0.000016349 -0.000001265 25 1 -0.000003684 -0.000009011 0.000007218 26 6 -0.000005778 -0.000027446 -0.000004336 27 1 0.000000467 0.000000870 0.000007950 28 1 -0.000000874 0.000010054 0.000004038 29 1 -0.000002476 0.000008496 0.000003095 30 1 -0.000006894 0.000004288 -0.000014033 31 1 -0.000003553 0.000001665 0.000000770 32 1 0.000000715 0.000001718 0.000000972 33 1 -0.000005100 0.000004034 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061234 RMS 0.000018165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049004 RMS 0.000012885 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 20 22 23 24 25 26 DE= -2.33D-06 DEPred=-9.54D-07 R= 2.44D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 2.7443D+00 5.6628D-02 Trust test= 2.44D+00 RLast= 1.89D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 0 -1 1 1 1 0 -1 0 -1 0 ITU= 1 1 0 0 0 0 Eigenvalues --- 0.00149 0.00164 0.00230 0.00242 0.00244 Eigenvalues --- 0.00301 0.00436 0.01215 0.01488 0.01726 Eigenvalues --- 0.01766 0.01767 0.01778 0.01783 0.01832 Eigenvalues --- 0.01888 0.02173 0.03356 0.03826 0.04506 Eigenvalues --- 0.04684 0.04817 0.04933 0.05007 0.05131 Eigenvalues --- 0.05361 0.05368 0.05437 0.05443 0.05472 Eigenvalues --- 0.05567 0.06279 0.09497 0.13136 0.14820 Eigenvalues --- 0.15593 0.15686 0.15790 0.15991 0.15995 Eigenvalues --- 0.16001 0.16008 0.16015 0.16024 0.16041 Eigenvalues --- 0.16084 0.16103 0.16464 0.16812 0.17022 Eigenvalues --- 0.17334 0.18664 0.21919 0.22198 0.22848 Eigenvalues --- 0.23191 0.23995 0.24596 0.25786 0.27186 Eigenvalues --- 0.28202 0.28394 0.28529 0.28755 0.29549 Eigenvalues --- 0.30063 0.31611 0.34082 0.34710 0.34782 Eigenvalues --- 0.34793 0.34797 0.34809 0.34811 0.34813 Eigenvalues --- 0.34814 0.34815 0.34818 0.34827 0.34849 Eigenvalues --- 0.34866 0.34920 0.34992 0.35109 0.35459 Eigenvalues --- 0.38292 0.39715 0.41153 0.41766 0.42087 Eigenvalues --- 0.42270 0.45841 0.79125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-7.75575888D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37930 -0.42921 0.03108 0.03804 -0.01920 Iteration 1 RMS(Cart)= 0.00363804 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89552 -0.00001 -0.00004 -0.00003 -0.00007 2.89545 R2 2.06526 0.00000 0.00000 0.00000 0.00000 2.06526 R3 2.06861 0.00000 0.00001 0.00001 0.00001 2.06862 R4 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R5 2.92253 -0.00002 0.00004 -0.00006 -0.00002 2.92251 R6 2.89436 -0.00001 -0.00001 -0.00004 -0.00004 2.89431 R7 2.07250 0.00000 0.00000 0.00000 -0.00001 2.07249 R8 2.85509 0.00000 -0.00001 -0.00003 -0.00004 2.85506 R9 2.06955 0.00002 0.00000 0.00003 0.00003 2.06958 R10 2.06960 -0.00001 0.00000 -0.00001 -0.00001 2.06958 R11 2.63895 0.00001 0.00006 0.00002 0.00007 2.63903 R12 2.63789 -0.00001 -0.00006 -0.00003 -0.00009 2.63780 R13 2.62627 -0.00002 -0.00002 -0.00007 -0.00009 2.62618 R14 2.05061 0.00001 0.00001 0.00001 0.00002 2.05064 R15 2.63528 0.00005 0.00003 0.00008 0.00011 2.63539 R16 2.04984 0.00000 0.00000 -0.00001 -0.00001 2.04983 R17 2.63651 0.00000 -0.00001 -0.00004 -0.00005 2.63646 R18 2.88234 0.00002 -0.00001 -0.00003 -0.00003 2.88231 R19 2.62712 0.00003 0.00005 0.00005 0.00010 2.62722 R20 2.04839 0.00000 0.00002 -0.00001 0.00001 2.04841 R21 2.04986 0.00000 0.00001 0.00001 0.00002 2.04988 R22 2.90035 -0.00003 -0.00006 -0.00014 -0.00020 2.90016 R23 2.87257 0.00002 0.00000 0.00013 0.00013 2.87270 R24 2.06287 0.00001 0.00000 0.00003 0.00003 2.06290 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06379 R26 2.05917 -0.00001 0.00000 -0.00004 -0.00004 2.05913 R27 2.06179 0.00000 0.00001 0.00000 0.00001 2.06180 R28 2.56050 0.00002 -0.00005 -0.00002 -0.00008 2.56043 R29 2.27743 0.00003 0.00003 0.00000 0.00002 2.27745 R30 1.83402 0.00000 0.00001 -0.00003 -0.00002 1.83399 R31 2.06268 0.00001 0.00000 0.00001 0.00001 2.06269 R32 2.06905 0.00000 0.00000 0.00000 0.00001 2.06906 R33 2.06526 0.00000 0.00000 0.00001 0.00001 2.06527 A1 1.93986 0.00000 0.00000 -0.00001 -0.00001 1.93984 A2 1.93597 0.00000 0.00002 0.00000 0.00002 1.93599 A3 1.94592 0.00000 0.00001 0.00002 0.00003 1.94595 A4 1.87735 0.00000 -0.00001 0.00000 -0.00002 1.87734 A5 1.88232 0.00000 -0.00001 -0.00001 -0.00001 1.88230 A6 1.87957 0.00000 -0.00001 0.00000 -0.00001 1.87956 A7 1.92470 -0.00002 0.00008 -0.00009 -0.00001 1.92468 A8 1.93741 0.00002 0.00005 0.00007 0.00012 1.93753 A9 1.88418 0.00000 0.00001 0.00000 0.00002 1.88420 A10 1.95699 0.00000 -0.00008 0.00001 -0.00007 1.95691 A11 1.87445 0.00001 -0.00003 0.00005 0.00002 1.87447 A12 1.88307 -0.00001 -0.00003 -0.00004 -0.00007 1.88299 A13 2.00442 0.00003 -0.00018 0.00007 -0.00011 2.00431 A14 1.88911 -0.00002 0.00007 -0.00010 -0.00003 1.88908 A15 1.89663 0.00001 0.00000 0.00002 0.00002 1.89666 A16 1.90212 0.00000 0.00011 0.00006 0.00017 1.90229 A17 1.90910 -0.00002 0.00001 -0.00006 -0.00005 1.90905 A18 1.85677 0.00000 0.00000 0.00001 0.00001 1.85678 A19 2.10852 0.00005 -0.00013 0.00012 -0.00002 2.10850 A20 2.12213 -0.00005 0.00010 -0.00011 -0.00001 2.12212 A21 2.05253 0.00000 0.00003 0.00000 0.00003 2.05256 A22 2.11516 0.00000 0.00000 -0.00003 -0.00003 2.11514 A23 2.08741 0.00001 -0.00004 0.00003 -0.00001 2.08739 A24 2.08058 0.00000 0.00004 0.00000 0.00004 2.08062 A25 2.11043 0.00002 -0.00004 0.00006 0.00002 2.11046 A26 2.08559 0.00000 0.00002 0.00002 0.00004 2.08563 A27 2.08715 -0.00002 0.00002 -0.00008 -0.00006 2.08709 A28 2.06297 -0.00002 0.00003 -0.00004 -0.00001 2.06296 A29 2.10225 0.00000 -0.00003 -0.00004 -0.00007 2.10218 A30 2.11781 0.00002 0.00000 0.00010 0.00010 2.11791 A31 2.10598 0.00000 0.00000 -0.00002 -0.00001 2.10597 A32 2.09111 0.00001 -0.00001 0.00009 0.00007 2.09119 A33 2.08603 -0.00001 0.00001 -0.00008 -0.00006 2.08597 A34 2.11921 0.00001 -0.00003 0.00003 0.00000 2.11921 A35 2.08350 0.00000 0.00001 -0.00001 0.00000 2.08350 A36 2.08046 -0.00001 0.00003 -0.00002 0.00000 2.08046 A37 1.96420 0.00003 -0.00004 0.00023 0.00019 1.96439 A38 1.91025 -0.00003 -0.00013 -0.00017 -0.00030 1.90995 A39 1.87706 0.00000 0.00000 -0.00005 -0.00005 1.87700 A40 1.93274 0.00001 0.00010 -0.00004 0.00006 1.93280 A41 1.91078 -0.00001 0.00015 -0.00008 0.00007 1.91085 A42 1.86538 0.00000 -0.00008 0.00011 0.00003 1.86540 A43 1.93644 0.00000 -0.00002 -0.00004 -0.00006 1.93638 A44 1.93599 0.00002 -0.00002 0.00009 0.00007 1.93606 A45 1.91576 0.00001 0.00004 0.00003 0.00007 1.91582 A46 1.88391 -0.00001 -0.00002 -0.00009 -0.00012 1.88379 A47 1.89480 0.00000 0.00000 -0.00003 -0.00003 1.89477 A48 1.89585 -0.00001 0.00002 0.00004 0.00006 1.89591 A49 1.95393 -0.00004 0.00007 -0.00011 -0.00005 1.95389 A50 2.19528 0.00001 -0.00009 0.00006 -0.00003 2.19525 A51 2.13384 0.00003 0.00002 0.00005 0.00007 2.13391 A52 1.86415 0.00001 -0.00001 0.00003 0.00002 1.86417 A53 1.94997 -0.00001 -0.00004 -0.00001 -0.00005 1.94992 A54 1.93428 0.00002 0.00002 0.00008 0.00009 1.93438 A55 1.93458 0.00001 0.00001 0.00001 0.00002 1.93460 A56 1.88192 -0.00001 0.00000 -0.00005 -0.00005 1.88187 A57 1.88267 0.00000 0.00000 -0.00001 -0.00001 1.88266 A58 1.87771 -0.00001 0.00001 -0.00001 -0.00001 1.87770 D1 3.10792 0.00000 -0.00011 -0.00019 -0.00030 3.10762 D2 -0.99553 0.00000 -0.00013 -0.00019 -0.00032 -0.99585 D3 1.06497 0.00000 -0.00013 -0.00020 -0.00033 1.06464 D4 -1.08746 0.00000 -0.00012 -0.00020 -0.00031 -1.08778 D5 1.09227 0.00000 -0.00013 -0.00020 -0.00033 1.09194 D6 -3.13041 0.00000 -0.00014 -0.00021 -0.00034 -3.13075 D7 1.00717 0.00000 -0.00011 -0.00019 -0.00030 1.00687 D8 -3.09629 0.00000 -0.00012 -0.00019 -0.00031 -3.09660 D9 -1.03578 0.00000 -0.00013 -0.00020 -0.00032 -1.03611 D10 -3.00301 -0.00001 -0.00064 -0.00104 -0.00168 -3.00470 D11 -0.87361 0.00000 -0.00057 -0.00099 -0.00157 -0.87518 D12 1.13597 0.00000 -0.00053 -0.00102 -0.00156 1.13442 D13 1.11167 -0.00002 -0.00070 -0.00108 -0.00178 1.10989 D14 -3.04212 -0.00001 -0.00064 -0.00103 -0.00166 -3.04378 D15 -1.03253 -0.00001 -0.00059 -0.00106 -0.00165 -1.03418 D16 -0.95403 -0.00001 -0.00060 -0.00106 -0.00166 -0.95569 D17 1.17536 -0.00001 -0.00053 -0.00101 -0.00154 1.17382 D18 -3.09823 -0.00001 -0.00049 -0.00104 -0.00153 -3.09976 D19 3.11204 0.00000 -0.00042 0.00011 -0.00030 3.11173 D20 -1.07197 0.00000 -0.00043 0.00009 -0.00034 -1.07231 D21 1.01171 0.00001 -0.00041 0.00013 -0.00027 1.01143 D22 -1.00974 -0.00001 -0.00033 0.00005 -0.00028 -1.01002 D23 1.08944 -0.00001 -0.00035 0.00003 -0.00032 1.08912 D24 -3.11007 0.00000 -0.00032 0.00007 -0.00025 -3.11032 D25 1.05086 0.00000 -0.00044 0.00009 -0.00035 1.05051 D26 -3.13316 0.00000 -0.00045 0.00007 -0.00038 -3.13354 D27 -1.04947 0.00001 -0.00043 0.00011 -0.00032 -1.04979 D28 1.29006 -0.00001 -0.00175 -0.00088 -0.00263 1.28743 D29 -1.84760 -0.00001 -0.00159 -0.00113 -0.00272 -1.85033 D30 -0.83227 -0.00001 -0.00180 -0.00084 -0.00264 -0.83492 D31 2.31325 -0.00001 -0.00164 -0.00109 -0.00273 2.31052 D32 -2.85563 0.00000 -0.00187 -0.00085 -0.00272 -2.85835 D33 0.28989 0.00000 -0.00171 -0.00110 -0.00281 0.28708 D34 -3.13066 0.00000 0.00017 -0.00021 -0.00004 -3.13070 D35 0.02022 0.00000 0.00004 -0.00012 -0.00009 0.02014 D36 0.00716 0.00000 0.00002 0.00003 0.00005 0.00720 D37 -3.12515 0.00000 -0.00012 0.00012 0.00000 -3.12514 D38 3.12801 0.00000 -0.00019 0.00017 -0.00002 3.12799 D39 -0.01860 0.00000 -0.00001 -0.00003 -0.00004 -0.01864 D40 -0.00977 0.00000 -0.00003 -0.00008 -0.00011 -0.00988 D41 3.12680 0.00000 0.00014 -0.00027 -0.00013 3.12667 D42 0.00317 0.00000 -0.00005 0.00013 0.00008 0.00325 D43 -3.13276 0.00001 -0.00012 0.00029 0.00017 -3.13259 D44 3.13551 0.00000 0.00008 0.00005 0.00013 3.13564 D45 -0.00042 0.00001 0.00001 0.00021 0.00022 -0.00020 D46 -0.01088 0.00000 0.00010 -0.00025 -0.00015 -0.01103 D47 3.11232 0.00001 -0.00038 0.00075 0.00037 3.11269 D48 3.12505 -0.00001 0.00017 -0.00041 -0.00024 3.12481 D49 -0.03494 0.00000 -0.00030 0.00059 0.00029 -0.03466 D50 0.00827 0.00000 -0.00012 0.00021 0.00009 0.00837 D51 -3.12150 0.00001 -0.00032 0.00063 0.00031 -3.12119 D52 -3.11475 -0.00001 0.00036 -0.00080 -0.00044 -3.11519 D53 0.03866 0.00000 0.00016 -0.00038 -0.00022 0.03844 D54 -1.97185 -0.00001 0.00034 -0.00304 -0.00270 -1.97456 D55 2.15441 -0.00002 0.00033 -0.00303 -0.00269 2.15172 D56 0.13403 -0.00001 0.00049 -0.00303 -0.00254 0.13149 D57 1.15075 -0.00001 -0.00015 -0.00201 -0.00216 1.14859 D58 -1.00617 -0.00001 -0.00016 -0.00199 -0.00215 -1.00832 D59 -3.02655 0.00000 0.00001 -0.00200 -0.00200 -3.02855 D60 0.00210 0.00000 0.00009 -0.00005 0.00004 0.00214 D61 -3.13448 0.00000 -0.00009 0.00015 0.00006 -3.13442 D62 3.13191 -0.00001 0.00028 -0.00046 -0.00018 3.13173 D63 -0.00468 0.00000 0.00011 -0.00026 -0.00016 -0.00483 D64 3.08776 0.00001 -0.00003 -0.00057 -0.00060 3.08716 D65 -1.10162 0.00000 -0.00008 -0.00065 -0.00073 -1.10235 D66 0.99358 0.00001 -0.00004 -0.00053 -0.00057 0.99301 D67 -1.05107 -0.00001 -0.00015 -0.00065 -0.00080 -1.05188 D68 1.04274 -0.00001 -0.00020 -0.00074 -0.00094 1.04180 D69 3.13794 0.00000 -0.00016 -0.00062 -0.00078 3.13716 D70 1.00136 0.00000 -0.00010 -0.00059 -0.00070 1.00066 D71 3.09517 -0.00001 -0.00015 -0.00068 -0.00083 3.09434 D72 -1.09282 0.00000 -0.00011 -0.00055 -0.00067 -1.09348 D73 -1.53509 0.00003 0.00199 0.00102 0.00301 -1.53208 D74 1.58897 0.00000 0.00157 0.00099 0.00255 1.59152 D75 2.57274 0.00001 0.00206 0.00088 0.00294 2.57568 D76 -0.58638 -0.00002 0.00164 0.00084 0.00248 -0.58390 D77 0.49272 0.00001 0.00188 0.00093 0.00281 0.49553 D78 -2.66640 -0.00001 0.00146 0.00089 0.00235 -2.66405 D79 3.09039 -0.00002 -0.00073 -0.00011 -0.00084 3.08955 D80 -0.03438 0.00001 -0.00032 -0.00008 -0.00040 -0.03478 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.012320 0.001800 NO RMS Displacement 0.003638 0.001200 NO Predicted change in Energy=-2.950933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139731 -0.180114 0.105695 2 6 0 -0.065873 0.209892 1.585591 3 6 0 1.198008 -0.397804 2.237551 4 6 0 1.279268 -0.234839 3.737366 5 6 0 0.471371 -0.996483 4.584390 6 6 0 0.530427 -0.843919 5.964440 7 6 0 1.397943 0.079724 6.546826 8 6 0 2.214912 0.837273 5.707100 9 6 0 2.154388 0.678763 4.327230 10 1 0 2.805168 1.275335 3.696935 11 1 0 2.912600 1.549323 6.132781 12 6 0 1.427001 0.264966 8.060509 13 6 0 0.916741 1.645789 8.494391 14 1 0 0.896965 1.730334 9.583047 15 1 0 1.558649 2.436993 8.108026 16 1 0 -0.094537 1.801280 8.115520 17 6 0 2.838677 0.027529 8.572073 18 8 0 3.063105 -1.279189 8.851234 19 1 0 3.991797 -1.352566 9.123322 20 8 0 3.689814 0.869851 8.708112 21 1 0 0.796281 -0.510599 8.499113 22 1 0 -0.103552 -1.455871 6.597064 23 1 0 -0.209778 -1.727495 4.161063 24 1 0 1.230683 -1.464751 1.992667 25 1 0 2.082408 0.052665 1.774596 26 6 0 -0.128654 1.730629 1.756558 27 1 0 -0.107096 2.020090 2.808788 28 1 0 0.718414 2.213725 1.258668 29 1 0 -1.044120 2.133976 1.316497 30 1 0 -0.936755 -0.222371 2.093032 31 1 0 -1.046095 0.213694 -0.361023 32 1 0 0.716659 0.219136 -0.447018 33 1 0 -0.141213 -1.265724 -0.022856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532205 0.000000 3 C 2.526212 1.546525 0.000000 4 C 3.899435 2.576301 1.510830 0.000000 5 C 4.593323 3.276701 2.528651 1.396513 0.000000 6 C 5.934193 4.543171 3.812399 2.427261 1.389712 7 C 6.627227 5.174317 4.340261 2.829505 2.422377 8 C 6.160776 4.752097 3.820639 2.429960 2.768225 9 C 4.880780 3.558930 2.537798 1.395866 2.388540 10 H 4.867008 3.719653 2.740832 2.147238 3.375699 11 H 6.973769 5.598421 4.680166 3.404265 3.852044 12 C 8.119841 6.645019 5.865028 4.354445 3.819409 13 C 8.649872 7.124525 6.588129 5.128106 4.740049 14 H 9.723413 8.197445 7.653491 6.179000 5.709924 15 H 8.589007 7.081046 6.529059 5.130244 5.038545 16 H 8.251380 6.721110 6.407587 5.020095 4.540551 17 C 8.977394 7.568395 6.557353 5.086746 4.749142 18 O 9.378197 8.049685 6.927931 5.515830 5.000296 19 H 9.988082 8.701917 7.492041 6.133160 5.755180 20 O 9.474673 8.079050 7.048703 5.633772 5.553977 21 H 8.451912 7.004228 6.275450 4.794117 3.958119 22 H 6.615643 5.281197 4.671072 3.403083 2.142995 23 H 4.341119 3.226025 2.729440 2.150535 1.085149 24 H 2.662516 2.156663 1.095177 2.135186 2.740960 25 H 2.788785 2.162303 1.095177 2.140130 3.404569 26 C 2.525156 1.531605 2.553745 3.125526 3.974142 27 H 3.485495 2.185115 2.806389 2.805168 3.547830 28 H 2.792172 2.176542 2.829895 3.529018 4.628919 29 H 2.763869 2.175196 3.505051 4.107314 4.772380 30 H 2.141622 1.096714 2.146829 2.759484 2.964613 31 H 1.092888 2.179485 3.487479 4.733422 5.312658 32 H 1.094667 2.178059 2.796286 4.246374 5.181984 33 H 1.093196 2.184083 2.766990 4.149670 4.655585 6 7 8 9 10 6 C 0.000000 7 C 1.394588 0.000000 8 C 2.393767 1.395155 0.000000 9 C 2.763379 2.420261 1.390263 0.000000 10 H 3.848020 3.395828 2.140342 1.084751 0.000000 11 H 3.380932 2.150661 1.083970 2.143077 2.453561 12 C 2.535148 1.525252 2.546934 3.825924 4.686254 13 C 3.570509 2.545020 3.179299 4.453330 5.169041 14 H 4.455945 3.492010 4.190168 5.505500 6.204400 15 H 4.051738 2.831941 2.958755 4.211971 4.728740 16 H 3.466237 2.766235 3.473234 4.546301 5.311196 17 C 3.589874 2.485973 3.041848 4.348684 5.032407 18 O 3.864906 3.151143 3.883867 5.012580 5.758379 19 H 4.713634 3.926559 4.429818 5.523122 6.144887 20 O 4.521778 3.247789 3.344021 4.646093 5.104793 21 H 2.570282 2.126477 3.409489 4.545729 5.503282 22 H 1.084724 2.148269 3.380210 3.847999 4.932634 23 H 2.140275 3.397451 3.853231 3.377421 4.280456 24 H 4.080536 4.811834 4.479401 3.301222 3.590488 25 H 4.557115 4.821141 4.012200 2.629281 2.390123 26 C 4.976841 5.291753 4.679441 3.595421 3.546782 27 H 4.308958 4.472482 3.897562 3.036302 3.134445 28 H 5.615052 5.742851 4.891081 3.719436 3.343690 29 H 5.740246 6.126987 5.619620 4.627376 4.606601 30 H 4.186495 5.037694 4.910940 3.919036 4.337927 31 H 6.604198 7.328687 6.917017 5.695532 5.694412 32 H 6.501658 7.028331 6.363962 5.007171 4.759177 33 H 6.039597 6.880404 6.542653 5.289051 5.382842 11 12 13 14 15 11 H 0.000000 12 C 2.751857 0.000000 13 C 3.093536 1.534696 0.000000 14 H 3.999986 2.178615 1.092113 0.000000 15 H 2.553964 2.176532 1.089646 1.764336 0.000000 16 H 3.610763 2.162953 1.091056 1.772496 1.771218 17 C 2.876016 1.520166 2.513691 2.773421 2.767550 18 O 3.925954 2.384637 3.645505 3.779543 4.077469 19 H 4.304528 3.213123 4.340698 4.392449 4.616470 20 O 2.774540 2.430144 2.887506 3.050566 2.712545 21 H 3.784392 1.091642 2.159755 2.491352 3.069602 22 H 4.282981 2.728652 3.776393 4.479847 4.494475 23 H 4.937050 4.674893 5.605874 6.525287 6.004066 24 H 5.390180 6.312620 7.214322 8.242197 7.261459 25 H 4.682198 6.323554 7.003747 8.074141 6.787611 26 C 5.332300 6.656428 6.818977 7.893404 6.609620 27 H 4.515431 5.745824 5.789165 6.854391 5.570497 28 H 5.386359 7.110893 7.260687 8.340314 6.904314 29 H 6.260515 7.421680 7.456908 8.500976 7.279498 30 H 5.854572 6.437050 6.921190 7.954615 7.034160 31 H 7.721701 8.777302 9.182700 10.245009 9.135236 32 H 7.062954 8.537254 9.056720 10.144872 8.877872 33 H 7.425775 8.375148 9.063094 10.115708 9.094552 16 17 18 19 20 16 H 0.000000 17 C 3.458089 0.000000 18 O 4.472277 1.354920 0.000000 19 H 5.259328 1.881016 0.970508 0.000000 20 O 3.942086 1.205175 2.243128 2.280949 0.000000 21 H 2.507087 2.113360 2.419341 3.363015 3.212765 22 H 3.593720 3.841594 3.891043 4.812955 4.924950 23 H 5.301251 5.641826 5.736762 6.512897 6.529064 24 H 7.064878 6.935498 7.101560 7.647391 7.522958 25 H 6.928496 6.839464 7.267352 7.721672 7.164160 26 C 6.359446 7.626064 8.341508 8.986291 7.977828 27 H 5.311256 6.772247 7.579351 8.249186 7.109261 28 H 6.917184 7.922176 8.680155 9.235056 8.132001 29 H 6.873072 8.494505 9.235326 9.922850 8.868152 30 H 6.408967 7.502953 7.923953 8.659847 8.146004 31 H 8.676271 9.743014 10.197053 10.852941 10.252248 32 H 8.745186 9.267344 9.706094 10.236610 9.647771 33 H 8.697233 9.188311 9.434898 10.037026 9.770735 21 22 23 24 25 21 H 0.000000 22 H 2.306736 0.000000 23 H 4.616456 2.453398 0.000000 24 H 6.590369 4.793822 2.616469 0.000000 25 H 6.869536 5.505478 3.757434 1.753722 0.000000 26 C 7.165240 5.795248 4.212701 3.480517 2.775731 27 H 6.292875 5.141337 3.985422 3.820972 3.119974 28 H 7.736411 6.529933 4.981833 3.785810 2.607075 29 H 7.872155 6.454150 4.868125 4.310774 3.783766 30 H 6.642617 4.743632 2.659069 2.500274 3.048342 31 H 9.078599 7.217395 4.991683 3.679776 3.791349 32 H 8.976197 7.286801 5.087443 3.008613 2.613149 33 H 8.606571 6.622757 4.209883 2.446230 3.148567 26 27 28 29 30 26 C 0.000000 27 H 1.091531 0.000000 28 H 1.094897 1.766871 0.000000 29 H 1.092896 1.765763 1.765285 0.000000 30 H 2.140199 2.495851 3.061097 2.483325 0.000000 31 H 2.761692 3.767292 3.120419 2.549815 2.494894 32 H 2.802662 3.810811 2.624453 3.142760 3.062770 33 H 3.484911 4.337735 3.806288 3.763917 2.489670 31 32 33 31 H 0.000000 32 H 1.764859 0.000000 33 H 1.766875 1.766541 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 5.330213 -0.412704 0.015922 2 6 0 3.899466 0.067439 -0.248799 3 6 0 2.892027 -0.772641 0.570391 4 6 0 1.439003 -0.512172 0.248697 5 6 0 0.873454 -0.983850 -0.937862 6 6 0 -0.458761 -0.737852 -1.247685 7 6 0 -1.272587 -0.007157 -0.382442 8 6 0 -0.716762 0.458964 0.809300 9 6 0 0.615699 0.207587 1.116199 10 1 0 1.021633 0.575396 2.052478 11 1 0 -1.330730 1.013370 1.509776 12 6 0 -2.722885 0.288615 -0.750611 13 6 0 -2.975145 1.782570 -0.995058 14 1 0 -4.006100 1.958066 -1.309769 15 1 0 -2.798052 2.360639 -0.088525 16 1 0 -2.306641 2.146638 -1.776699 17 6 0 -3.639667 -0.240721 0.340360 18 8 0 -3.979794 -1.535593 0.131964 19 1 0 -4.521116 -1.809014 0.889657 20 8 0 -4.023591 0.378837 1.300151 21 1 0 -2.953076 -0.272771 -1.658103 22 1 0 -0.872081 -1.124407 -2.173086 23 1 0 1.480073 -1.560399 -1.628624 24 1 0 3.110522 -1.832124 0.399604 25 1 0 3.066962 -0.588942 1.635785 26 6 0 3.762634 1.566907 0.031715 27 1 0 2.754797 1.927544 -0.181931 28 1 0 3.982335 1.788329 1.081241 29 1 0 4.461526 2.142427 -0.580452 30 1 0 3.678123 -0.098293 -1.310083 31 1 0 6.051699 0.149212 -0.582503 32 1 0 5.598936 -0.279084 1.068647 33 1 0 5.448134 -1.472459 -0.225100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5815981 0.2405718 0.2353614 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.8593638724 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= 513 RedAO= T EigKep= 1.07D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 6.52D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001879 0.000025 -0.000086 Ang= -0.22 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) = -656.909251891 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003001 -0.000008733 -0.000007280 2 6 0.000030153 -0.000006701 0.000015247 3 6 -0.000013392 0.000064092 -0.000020446 4 6 -0.000018665 -0.000064063 0.000009202 5 6 0.000014141 0.000009164 0.000010230 6 6 -0.000004661 -0.000007887 -0.000035759 7 6 0.000002818 -0.000016183 0.000006543 8 6 0.000001094 -0.000000305 0.000013882 9 6 0.000012266 0.000001787 -0.000014263 10 1 -0.000002719 0.000000639 -0.000001928 11 1 0.000003438 0.000001998 -0.000009553 12 6 -0.000012569 0.000030714 0.000016707 13 6 0.000001710 -0.000014659 -0.000005430 14 1 0.000008039 0.000006590 -0.000000951 15 1 -0.000003525 0.000005263 0.000010482 16 1 0.000006980 0.000006228 0.000004600 17 6 0.000001999 0.000039874 0.000009322 18 8 -0.000011205 -0.000041844 -0.000018024 19 1 0.000009687 -0.000009354 0.000010238 20 8 0.000009087 -0.000000250 -0.000011713 21 1 0.000003550 0.000003192 0.000006482 22 1 0.000004580 0.000004953 0.000003867 23 1 -0.000005650 0.000002737 0.000008999 24 1 -0.000003818 -0.000011851 0.000004433 25 1 -0.000001906 -0.000007275 0.000005196 26 6 -0.000010467 -0.000006114 -0.000008605 27 1 0.000001376 0.000001383 0.000000994 28 1 -0.000001486 0.000005391 0.000002127 29 1 -0.000000528 0.000006547 0.000001808 30 1 -0.000007397 0.000001216 -0.000014449 31 1 -0.000003068 0.000000575 -0.000000549 32 1 -0.000001681 0.000000651 0.000005505 33 1 -0.000005178 0.000002225 0.000003087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064092 RMS 0.000014511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059719 RMS 0.000012033 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 20 22 23 24 25 26 27 DE= -1.06D-06 DEPred=-2.95D-07 R= 3.58D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 2.7443D+00 3.7336D-02 Trust test= 3.58D+00 RLast= 1.24D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 0 0 -1 1 1 1 0 -1 0 -1 ITU= 0 1 1 0 0 0 0 Eigenvalues --- 0.00146 0.00171 0.00188 0.00241 0.00243 Eigenvalues --- 0.00257 0.00390 0.01209 0.01540 0.01730 Eigenvalues --- 0.01766 0.01772 0.01776 0.01788 0.01845 Eigenvalues --- 0.01907 0.02229 0.03350 0.03829 0.04537 Eigenvalues --- 0.04715 0.04792 0.04877 0.05032 0.05133 Eigenvalues --- 0.05360 0.05368 0.05431 0.05442 0.05472 Eigenvalues --- 0.05562 0.06266 0.09510 0.13051 0.14809 Eigenvalues --- 0.15475 0.15738 0.15789 0.15972 0.15991 Eigenvalues --- 0.15998 0.16004 0.16015 0.16024 0.16040 Eigenvalues --- 0.16050 0.16089 0.16494 0.16773 0.16993 Eigenvalues --- 0.17429 0.18582 0.21319 0.22379 0.22909 Eigenvalues --- 0.23094 0.24010 0.24687 0.25806 0.26591 Eigenvalues --- 0.28376 0.28467 0.28564 0.28874 0.29869 Eigenvalues --- 0.30891 0.31726 0.34485 0.34709 0.34777 Eigenvalues --- 0.34787 0.34796 0.34809 0.34811 0.34813 Eigenvalues --- 0.34814 0.34815 0.34818 0.34828 0.34843 Eigenvalues --- 0.34854 0.34925 0.35034 0.35268 0.35485 Eigenvalues --- 0.38296 0.39653 0.41302 0.41777 0.42006 Eigenvalues --- 0.42150 0.45884 0.79021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.69525996D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.84237 -0.86629 -0.08248 0.04441 0.06199 Iteration 1 RMS(Cart)= 0.00409672 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89545 0.00000 -0.00005 0.00004 -0.00001 2.89544 R2 2.06526 0.00000 0.00000 0.00000 0.00001 2.06527 R3 2.06862 0.00000 0.00002 -0.00002 0.00000 2.06862 R4 2.06584 0.00000 -0.00001 0.00000 -0.00001 2.06583 R5 2.92251 -0.00001 -0.00003 -0.00002 -0.00005 2.92246 R6 2.89431 0.00000 -0.00002 0.00000 -0.00002 2.89429 R7 2.07249 0.00000 -0.00001 0.00001 0.00000 2.07249 R8 2.85506 0.00001 0.00000 0.00001 0.00001 2.85507 R9 2.06958 0.00001 0.00005 0.00000 0.00005 2.06963 R10 2.06958 0.00000 -0.00003 0.00000 -0.00002 2.06956 R11 2.63903 -0.00001 0.00005 -0.00003 0.00003 2.63905 R12 2.63780 0.00001 -0.00005 0.00004 -0.00001 2.63779 R13 2.62618 0.00000 -0.00008 0.00003 -0.00005 2.62612 R14 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R15 2.63539 0.00002 0.00010 -0.00001 0.00009 2.63548 R16 2.04983 0.00000 -0.00001 0.00000 -0.00001 2.04982 R17 2.63646 0.00000 -0.00004 0.00001 -0.00003 2.63643 R18 2.88231 0.00003 -0.00007 0.00009 0.00003 2.88234 R19 2.62722 0.00001 0.00008 -0.00002 0.00007 2.62728 R20 2.04841 0.00000 0.00000 0.00001 0.00000 2.04841 R21 2.04988 0.00000 0.00001 -0.00001 0.00001 2.04989 R22 2.90016 0.00000 -0.00016 0.00004 -0.00012 2.90004 R23 2.87270 0.00000 0.00014 -0.00001 0.00013 2.87283 R24 2.06290 0.00000 0.00001 -0.00001 0.00000 2.06291 R25 2.06379 0.00000 0.00001 -0.00001 0.00001 2.06380 R26 2.05913 0.00000 -0.00003 0.00000 -0.00003 2.05910 R27 2.06180 0.00000 0.00001 -0.00002 0.00000 2.06179 R28 2.56043 0.00004 -0.00001 0.00011 0.00010 2.56053 R29 2.27745 0.00000 0.00001 -0.00001 0.00000 2.27745 R30 1.83399 0.00001 -0.00001 0.00005 0.00004 1.83404 R31 2.06269 0.00000 -0.00001 0.00001 0.00001 2.06270 R32 2.06906 0.00000 0.00001 -0.00001 0.00001 2.06906 R33 2.06527 0.00000 0.00001 0.00000 0.00001 2.06529 A1 1.93984 0.00000 -0.00001 0.00005 0.00004 1.93988 A2 1.93599 -0.00001 -0.00001 -0.00003 -0.00004 1.93595 A3 1.94595 0.00000 0.00004 -0.00004 0.00000 1.94595 A4 1.87734 0.00000 -0.00001 0.00002 0.00000 1.87734 A5 1.88230 0.00000 -0.00001 0.00000 -0.00001 1.88229 A6 1.87956 0.00000 0.00000 0.00001 0.00001 1.87957 A7 1.92468 -0.00002 -0.00010 -0.00001 -0.00011 1.92457 A8 1.93753 0.00000 0.00002 0.00003 0.00005 1.93758 A9 1.88420 0.00000 -0.00004 -0.00008 -0.00012 1.88407 A10 1.95691 0.00001 0.00007 0.00006 0.00013 1.95705 A11 1.87447 0.00001 0.00007 0.00001 0.00009 1.87455 A12 1.88299 -0.00001 -0.00003 -0.00002 -0.00005 1.88295 A13 2.00431 0.00006 0.00027 0.00000 0.00027 2.00458 A14 1.88908 -0.00002 -0.00012 0.00000 -0.00012 1.88896 A15 1.89666 -0.00001 -0.00002 0.00004 0.00002 1.89668 A16 1.90229 -0.00002 0.00000 -0.00002 -0.00002 1.90226 A17 1.90905 -0.00002 -0.00012 0.00000 -0.00012 1.90893 A18 1.85678 0.00001 -0.00002 -0.00003 -0.00005 1.85673 A19 2.10850 0.00006 0.00025 0.00000 0.00024 2.10874 A20 2.12212 -0.00005 -0.00021 -0.00001 -0.00022 2.12190 A21 2.05256 -0.00001 -0.00004 0.00001 -0.00003 2.05253 A22 2.11514 0.00000 -0.00001 -0.00001 -0.00002 2.11512 A23 2.08739 0.00001 0.00006 0.00000 0.00005 2.08745 A24 2.08062 -0.00001 -0.00004 0.00001 -0.00003 2.08059 A25 2.11046 0.00002 0.00007 0.00001 0.00008 2.11053 A26 2.08563 0.00000 0.00002 0.00002 0.00004 2.08567 A27 2.08709 -0.00001 -0.00009 -0.00003 -0.00012 2.08697 A28 2.06296 -0.00002 -0.00006 -0.00001 -0.00007 2.06289 A29 2.10218 0.00002 -0.00005 0.00016 0.00011 2.10229 A30 2.11791 -0.00001 0.00012 -0.00015 -0.00004 2.11787 A31 2.10597 0.00000 -0.00002 0.00002 0.00000 2.10597 A32 2.09119 0.00001 0.00010 0.00002 0.00012 2.09130 A33 2.08597 -0.00001 -0.00008 -0.00004 -0.00012 2.08585 A34 2.11921 0.00001 0.00006 -0.00002 0.00004 2.11925 A35 2.08350 -0.00001 -0.00002 -0.00001 -0.00003 2.08347 A36 2.08046 0.00000 -0.00004 0.00003 -0.00001 2.08045 A37 1.96439 0.00003 0.00020 0.00024 0.00044 1.96483 A38 1.90995 -0.00003 -0.00021 -0.00019 -0.00040 1.90955 A39 1.87700 0.00000 -0.00001 -0.00001 -0.00002 1.87698 A40 1.93280 0.00001 0.00008 0.00003 0.00011 1.93291 A41 1.91085 -0.00001 -0.00002 -0.00004 -0.00006 1.91079 A42 1.86540 0.00000 -0.00005 -0.00005 -0.00010 1.86530 A43 1.93638 0.00000 -0.00005 -0.00001 -0.00006 1.93632 A44 1.93606 0.00002 0.00014 0.00004 0.00018 1.93624 A45 1.91582 0.00001 0.00005 0.00004 0.00009 1.91592 A46 1.88379 -0.00001 -0.00014 -0.00005 -0.00019 1.88361 A47 1.89477 0.00000 -0.00004 -0.00001 -0.00005 1.89472 A48 1.89591 -0.00001 0.00003 -0.00001 0.00002 1.89593 A49 1.95389 -0.00003 -0.00013 0.00003 -0.00010 1.95378 A50 2.19525 0.00002 0.00005 -0.00003 0.00001 2.19526 A51 2.13391 0.00002 0.00008 0.00001 0.00008 2.13399 A52 1.86417 0.00001 0.00004 0.00009 0.00013 1.86430 A53 1.94992 0.00000 0.00003 -0.00006 -0.00003 1.94989 A54 1.93438 0.00001 0.00011 0.00001 0.00011 1.93449 A55 1.93460 0.00001 0.00002 0.00002 0.00003 1.93463 A56 1.88187 0.00000 -0.00007 -0.00001 -0.00008 1.88179 A57 1.88266 0.00000 -0.00006 0.00004 -0.00002 1.88264 A58 1.87770 -0.00001 -0.00002 -0.00001 -0.00003 1.87767 D1 3.10762 0.00000 -0.00012 -0.00005 -0.00017 3.10745 D2 -0.99585 0.00001 -0.00009 0.00004 -0.00005 -0.99590 D3 1.06464 0.00000 -0.00013 -0.00002 -0.00015 1.06450 D4 -1.08778 0.00000 -0.00015 -0.00002 -0.00017 -1.08795 D5 1.09194 0.00001 -0.00012 0.00008 -0.00005 1.09189 D6 -3.13075 0.00000 -0.00016 0.00002 -0.00015 -3.13090 D7 1.00687 0.00000 -0.00013 -0.00006 -0.00018 1.00669 D8 -3.09660 0.00001 -0.00009 0.00004 -0.00006 -3.09666 D9 -1.03611 0.00000 -0.00014 -0.00002 -0.00016 -1.03627 D10 -3.00470 0.00000 -0.00115 -0.00020 -0.00134 -3.00604 D11 -0.87518 0.00000 -0.00106 -0.00022 -0.00128 -0.87646 D12 1.13442 0.00000 -0.00116 -0.00023 -0.00139 1.13303 D13 1.10989 0.00000 -0.00115 -0.00027 -0.00142 1.10847 D14 -3.04378 0.00000 -0.00107 -0.00029 -0.00136 -3.04513 D15 -1.03418 -0.00001 -0.00117 -0.00031 -0.00147 -1.03565 D16 -0.95569 -0.00001 -0.00121 -0.00029 -0.00150 -0.95719 D17 1.17382 0.00000 -0.00112 -0.00032 -0.00144 1.17239 D18 -3.09976 -0.00001 -0.00122 -0.00033 -0.00155 -3.10131 D19 3.11173 0.00000 -0.00016 -0.00001 -0.00017 3.11157 D20 -1.07231 0.00000 -0.00016 -0.00004 -0.00020 -1.07252 D21 1.01143 0.00000 -0.00011 -0.00004 -0.00015 1.01129 D22 -1.01002 -0.00001 -0.00022 0.00005 -0.00017 -1.01020 D23 1.08912 -0.00001 -0.00022 0.00001 -0.00021 1.08891 D24 -3.11032 0.00000 -0.00017 0.00002 -0.00015 -3.11048 D25 1.05051 0.00000 -0.00011 0.00009 -0.00002 1.05049 D26 -3.13354 0.00000 -0.00011 0.00005 -0.00006 -3.13359 D27 -1.04979 0.00001 -0.00006 0.00006 0.00000 -1.04979 D28 1.28743 -0.00001 -0.00154 -0.00043 -0.00197 1.28546 D29 -1.85033 -0.00001 -0.00179 0.00006 -0.00173 -1.85205 D30 -0.83492 -0.00001 -0.00156 -0.00042 -0.00198 -0.83689 D31 2.31052 -0.00001 -0.00181 0.00007 -0.00174 2.30878 D32 -2.85835 0.00001 -0.00146 -0.00037 -0.00184 -2.86019 D33 0.28708 0.00001 -0.00172 0.00012 -0.00160 0.28548 D34 -3.13070 0.00000 -0.00007 0.00026 0.00019 -3.13051 D35 0.02014 0.00000 -0.00011 0.00011 0.00001 0.02014 D36 0.00720 0.00000 0.00017 -0.00021 -0.00004 0.00716 D37 -3.12514 0.00000 0.00013 -0.00036 -0.00022 -3.12537 D38 3.12799 0.00000 0.00005 -0.00012 -0.00006 3.12793 D39 -0.01864 0.00000 0.00002 0.00001 0.00004 -0.01861 D40 -0.00988 0.00000 -0.00019 0.00036 0.00017 -0.00971 D41 3.12667 0.00000 -0.00022 0.00049 0.00027 3.12694 D42 0.00325 0.00000 -0.00001 -0.00011 -0.00012 0.00314 D43 -3.13259 0.00000 0.00013 -0.00017 -0.00004 -3.13262 D44 3.13564 0.00000 0.00003 0.00003 0.00007 3.13570 D45 -0.00020 0.00000 0.00017 -0.00002 0.00015 -0.00006 D46 -0.01103 0.00000 -0.00014 0.00029 0.00015 -0.01088 D47 3.11269 0.00001 0.00031 0.00020 0.00051 3.11320 D48 3.12481 0.00000 -0.00028 0.00035 0.00007 3.12487 D49 -0.03466 0.00000 0.00017 0.00026 0.00043 -0.03423 D50 0.00837 0.00000 0.00013 -0.00015 -0.00002 0.00835 D51 -3.12119 0.00000 0.00033 -0.00043 -0.00009 -3.12128 D52 -3.11519 0.00000 -0.00033 -0.00006 -0.00039 -3.11558 D53 0.03844 0.00000 -0.00012 -0.00034 -0.00046 0.03798 D54 -1.97456 -0.00001 -0.00261 -0.00154 -0.00415 -1.97871 D55 2.15172 -0.00002 -0.00270 -0.00161 -0.00431 2.14740 D56 0.13149 0.00000 -0.00252 -0.00145 -0.00397 0.12752 D57 1.14859 0.00000 -0.00215 -0.00163 -0.00378 1.14482 D58 -1.00832 -0.00002 -0.00224 -0.00170 -0.00394 -1.01225 D59 -3.02855 0.00000 -0.00206 -0.00154 -0.00359 -3.03214 D60 0.00214 0.00000 0.00004 -0.00018 -0.00014 0.00200 D61 -3.13442 0.00000 0.00008 -0.00031 -0.00024 -3.13466 D62 3.13173 0.00000 -0.00016 0.00010 -0.00007 3.13166 D63 -0.00483 0.00000 -0.00013 -0.00003 -0.00016 -0.00499 D64 3.08716 0.00001 -0.00048 0.00049 0.00001 3.08717 D65 -1.10235 0.00000 -0.00059 0.00044 -0.00015 -1.10250 D66 0.99301 0.00001 -0.00043 0.00047 0.00005 0.99306 D67 -1.05188 0.00000 -0.00055 0.00044 -0.00011 -1.05199 D68 1.04180 -0.00001 -0.00066 0.00039 -0.00027 1.04153 D69 3.13716 0.00000 -0.00050 0.00043 -0.00007 3.13709 D70 1.00066 0.00000 -0.00058 0.00037 -0.00021 1.00045 D71 3.09434 -0.00001 -0.00069 0.00032 -0.00037 3.09397 D72 -1.09348 0.00000 -0.00053 0.00036 -0.00017 -1.09365 D73 -1.53208 0.00002 0.00157 0.00026 0.00183 -1.53025 D74 1.59152 0.00001 0.00115 0.00035 0.00149 1.59301 D75 2.57568 0.00000 0.00141 0.00006 0.00147 2.57716 D76 -0.58390 -0.00001 0.00099 0.00015 0.00114 -0.58277 D77 0.49553 0.00000 0.00142 0.00013 0.00155 0.49708 D78 -2.66405 -0.00001 0.00100 0.00021 0.00121 -2.66285 D79 3.08955 0.00000 -0.00062 0.00052 -0.00009 3.08946 D80 -0.03478 0.00001 -0.00021 0.00045 0.00023 -0.03455 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.015379 0.001800 NO RMS Displacement 0.004097 0.001200 NO Predicted change in Energy=-1.661453D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137043 -0.180751 0.104709 2 6 0 -0.065897 0.207903 1.585089 3 6 0 1.199205 -0.396648 2.237536 4 6 0 1.279809 -0.233710 3.737397 5 6 0 0.472103 -0.995655 4.584356 6 6 0 0.530652 -0.842712 5.964358 7 6 0 1.397525 0.081509 6.546897 8 6 0 2.214250 0.839371 5.707239 9 6 0 2.154133 0.680587 4.327348 10 1 0 2.804571 1.277589 3.697100 11 1 0 2.911429 1.551971 6.132843 12 6 0 1.426531 0.266716 8.060599 13 6 0 0.920927 1.649073 8.494826 14 1 0 0.901154 1.733222 9.583515 15 1 0 1.565638 2.438315 8.109160 16 1 0 -0.089715 1.808262 8.115801 17 6 0 2.837358 0.024131 8.572300 18 8 0 3.057625 -1.283822 8.849241 19 1 0 3.986007 -1.360704 9.121501 20 8 0 3.691086 0.863585 8.709819 21 1 0 0.793108 -0.506797 8.498938 22 1 0 -0.103148 -1.454847 6.596977 23 1 0 -0.208609 -1.727078 4.161033 24 1 0 1.234559 -1.463506 1.992517 25 1 0 2.082674 0.055974 1.774934 26 6 0 -0.133715 1.728229 1.757689 27 1 0 -0.114286 2.016545 2.810278 28 1 0 0.712364 2.214689 1.261384 29 1 0 -1.049959 2.129188 1.317050 30 1 0 -0.935985 -0.227655 2.091070 31 1 0 -1.044218 0.210594 -0.362511 32 1 0 0.718602 0.221889 -0.446699 33 1 0 -0.134860 -1.266219 -0.025003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532200 0.000000 3 C 2.526088 1.546497 0.000000 4 C 3.899576 2.576505 1.510837 0.000000 5 C 4.593731 3.276217 2.528844 1.396527 0.000000 6 C 5.934601 4.542869 3.812498 2.427236 1.389685 7 C 6.627629 5.174661 4.340340 2.829578 2.422448 8 C 6.160972 4.752888 3.820589 2.430013 2.768260 9 C 4.880786 3.559768 2.537644 1.395859 2.388528 10 H 4.866736 3.720807 2.740547 2.147219 3.375688 11 H 6.973801 5.599380 4.679983 3.404262 3.852080 12 C 8.120418 6.645528 5.865134 4.354542 3.819526 13 C 8.652261 7.127079 6.589088 5.129015 4.742131 14 H 9.725683 8.199793 7.654318 6.179749 5.711606 15 H 8.592430 7.085206 6.530486 5.131640 5.041052 16 H 8.254454 6.723981 6.409130 5.021521 4.544083 17 C 8.977145 7.568605 6.556663 5.086131 4.747430 18 O 9.374941 8.046711 6.924988 5.513104 4.995719 19 H 9.984706 8.699193 7.488968 6.130432 5.750345 20 O 9.475923 8.081251 7.048979 5.634119 5.553204 21 H 8.451897 7.003570 6.275524 4.794135 3.958027 22 H 6.616193 5.280639 4.671256 3.403078 2.142992 23 H 4.341660 3.224904 2.729803 2.150582 1.085150 24 H 2.662812 2.156570 1.095203 2.135194 2.741871 25 H 2.787980 2.162286 1.095164 2.140040 3.404808 26 C 2.525184 1.531594 2.553826 3.125140 3.971977 27 H 3.485503 2.185090 2.806562 2.804764 3.544651 28 H 2.792404 2.176617 2.830011 3.528072 4.626680 29 H 2.763875 2.175215 3.505122 4.107212 4.770389 30 H 2.141527 1.096714 2.146869 2.760466 2.964626 31 H 1.092891 2.179510 3.487396 4.733682 5.312792 32 H 1.094668 2.178025 2.796191 4.246078 5.182151 33 H 1.093193 2.184076 2.766760 4.150062 4.657016 6 7 8 9 10 6 C 0.000000 7 C 1.394635 0.000000 8 C 2.393745 1.395141 0.000000 9 C 2.763319 2.420278 1.390297 0.000000 10 H 3.847966 3.395839 2.140368 1.084755 0.000000 11 H 3.380975 2.150721 1.083972 2.143039 2.453476 12 C 2.535283 1.525267 2.546907 3.825946 4.686255 13 C 3.572755 2.545354 3.177883 4.452710 5.167619 14 H 4.457691 3.492219 4.189117 5.505024 6.203263 15 H 4.054197 2.832571 2.957455 4.211655 4.727421 16 H 3.470047 2.766771 3.471048 4.545204 5.308806 17 C 3.587990 2.485693 3.043263 4.349408 5.033866 18 O 3.860405 3.149739 3.884766 5.012257 5.759290 19 H 4.709070 3.925405 4.431324 5.523272 6.146585 20 O 4.520769 3.248122 3.346209 4.647770 5.107314 21 H 2.570179 2.126473 3.409603 4.545815 5.503423 22 H 1.084720 2.148236 3.380148 3.847936 4.932578 23 H 2.140231 3.397499 3.853266 3.377434 4.280480 24 H 4.081225 4.812069 4.479085 3.300634 3.589449 25 H 4.557157 4.820965 4.011739 2.628700 2.389184 26 C 4.974654 5.290831 4.679952 3.596519 3.549354 27 H 4.305754 4.471270 3.898743 3.038422 3.138826 28 H 5.612368 5.740779 4.890070 3.719180 3.344876 29 H 5.738292 6.126538 5.620716 4.628882 4.609475 30 H 4.187085 5.039369 4.913166 3.921054 4.340144 31 H 6.604463 7.329303 6.917719 5.696061 5.694918 32 H 6.501565 7.027875 6.363113 5.006264 4.757819 33 H 6.041085 6.881456 6.542967 5.288903 5.381938 11 12 13 14 15 11 H 0.000000 12 C 2.751917 0.000000 13 C 3.090386 1.534633 0.000000 14 H 3.997649 2.178517 1.092116 0.000000 15 H 2.550017 2.176592 1.089630 1.764205 0.000000 16 H 3.606199 2.162965 1.091054 1.772466 1.771216 17 C 2.879363 1.520235 2.513791 2.773524 2.767681 18 O 3.929621 2.384658 3.645952 3.780488 4.077751 19 H 4.309346 3.213241 4.341220 4.393422 4.616878 20 O 2.778947 2.430215 2.887385 3.050137 2.712581 21 H 3.784734 1.091645 2.159660 2.491118 3.069595 22 H 4.282995 2.728716 3.779534 4.482390 4.497583 23 H 4.937087 4.674988 5.608565 6.527523 6.007175 24 H 5.389554 6.312856 7.215715 8.243391 7.262723 25 H 4.681475 6.323332 7.003182 8.073604 6.787141 26 C 5.333473 6.655604 6.819644 7.893955 6.613108 27 H 4.517766 5.744727 5.789713 6.854788 5.574780 28 H 5.385739 7.108724 7.258519 8.338184 6.904354 29 H 6.262398 7.421406 7.458912 8.502827 7.284893 30 H 5.857097 6.439035 6.926638 7.959701 7.041514 31 H 7.722438 8.778185 9.186045 10.248234 9.140202 32 H 7.061726 8.536820 9.056967 10.145080 8.878780 33 H 7.425707 8.376443 9.066482 10.118971 9.098344 16 17 18 19 20 16 H 0.000000 17 C 3.458218 0.000000 18 O 4.472658 1.354975 0.000000 19 H 5.259780 1.881165 0.970530 0.000000 20 O 3.942046 1.205175 2.243228 2.281211 0.000000 21 H 2.507124 2.113344 2.419611 3.363234 3.212584 22 H 3.599290 3.838730 3.884898 4.806586 4.922951 23 H 5.305935 5.639496 5.730973 6.506556 6.527680 24 H 7.067728 6.933655 7.097220 7.642215 7.521438 25 H 6.927942 6.839206 7.265770 7.720213 7.164625 26 C 6.358768 7.626936 8.339498 8.985507 7.981781 27 H 5.309667 6.773685 7.577765 8.249226 7.114404 28 H 6.913143 7.922350 8.678445 9.234803 8.134952 29 H 6.873724 8.495949 9.233353 9.922185 8.873122 30 H 6.415490 7.503856 7.920687 8.656602 8.149136 31 H 8.680172 9.743318 10.193859 10.849820 10.254592 32 H 8.745648 9.266638 9.703231 10.233815 9.648277 33 H 8.702135 9.187638 9.431038 10.032397 9.770928 21 22 23 24 25 21 H 0.000000 22 H 2.306411 0.000000 23 H 4.616269 2.453376 0.000000 24 H 6.591183 4.794851 2.618142 0.000000 25 H 6.869637 5.505678 3.758021 1.753699 0.000000 26 C 7.162317 5.792376 4.209610 3.480587 2.776528 27 H 6.288996 5.137098 3.980973 3.820847 3.121283 28 H 7.732735 6.526799 4.979325 3.786338 2.607974 29 H 7.869233 6.451309 4.864864 4.310769 3.784344 30 H 6.642925 4.743713 2.657459 2.499660 3.048391 31 H 9.078309 7.217602 4.991519 3.679889 3.790782 32 H 8.975575 7.286980 5.088161 3.009408 2.612254 33 H 8.607869 6.624742 4.211974 2.446347 3.147288 26 27 28 29 30 26 C 0.000000 27 H 1.091535 0.000000 28 H 1.094902 1.766828 0.000000 29 H 1.092902 1.765759 1.765274 0.000000 30 H 2.140155 2.495774 3.061123 2.483306 0.000000 31 H 2.761789 3.767336 3.120739 2.549894 2.494762 32 H 2.802646 3.810826 2.624660 3.142675 3.062681 33 H 3.484926 4.337716 3.806481 3.763948 2.489614 31 32 33 31 H 0.000000 32 H 1.764865 0.000000 33 H 1.766867 1.766547 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 5.330254 -0.414174 0.017437 2 6 0 3.899865 0.065905 -0.249301 3 6 0 2.891648 -0.772646 0.570444 4 6 0 1.438758 -0.511404 0.248741 5 6 0 0.873018 -0.981450 -0.938391 6 6 0 -0.459017 -0.734359 -1.247993 7 6 0 -1.272620 -0.004280 -0.381944 8 6 0 -0.716592 0.460225 0.810317 9 6 0 0.615786 0.207880 1.116941 10 1 0 1.021932 0.574637 2.053546 11 1 0 -1.330193 1.014188 1.511468 12 6 0 -2.722947 0.292183 -0.749503 13 6 0 -2.976855 1.786931 -0.986903 14 1 0 -4.007872 1.962638 -1.301301 15 1 0 -2.801123 2.360990 -0.077581 16 1 0 -2.308454 2.155624 -1.766458 17 6 0 -3.639524 -0.243612 0.338581 18 8 0 -3.976408 -1.538482 0.124622 19 1 0 -4.517737 -1.816389 0.880703 20 8 0 -4.025482 0.371133 1.300648 21 1 0 -2.952218 -0.265089 -1.659761 22 1 0 -0.872540 -1.119596 -2.173849 23 1 0 1.479363 -1.557425 -1.629874 24 1 0 3.109355 -1.832444 0.400436 25 1 0 3.066695 -0.588358 1.635705 26 6 0 3.763157 1.565887 0.028447 27 1 0 2.755617 1.926392 -0.186840 28 1 0 3.981818 1.789207 1.077792 29 1 0 4.462788 2.140182 -0.584037 30 1 0 3.679504 -0.101582 -1.310513 31 1 0 6.052418 0.146435 -0.581402 32 1 0 5.598125 -0.278722 1.070145 33 1 0 5.448056 -1.474395 -0.221572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5817817 0.2405996 0.2353415 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.8600851025 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= 513 RedAO= T EigKep= 1.08D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 6.53D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001094 -0.000003 -0.000055 Ang= -0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.909252431 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002253 -0.000002689 -0.000013093 2 6 0.000013463 -0.000006716 0.000015037 3 6 -0.000012260 0.000019138 -0.000016135 4 6 -0.000036159 -0.000024313 0.000012500 5 6 0.000013445 0.000007990 -0.000014667 6 6 0.000018330 0.000004260 0.000008172 7 6 -0.000034062 -0.000013534 -0.000014585 8 6 0.000007911 0.000000855 -0.000013372 9 6 0.000017428 0.000006636 0.000013927 10 1 -0.000001726 -0.000003131 -0.000000774 11 1 0.000003761 -0.000004056 -0.000003556 12 6 0.000010695 0.000000023 0.000025869 13 6 0.000000651 -0.000003819 0.000003627 14 1 0.000007356 0.000000283 -0.000003561 15 1 0.000000663 0.000004636 0.000001836 16 1 0.000006522 0.000002117 -0.000000539 17 6 0.000022654 0.000033712 -0.000012355 18 8 0.000001165 -0.000010985 0.000000030 19 1 -0.000013441 0.000004601 -0.000003602 20 8 -0.000010825 -0.000023030 -0.000000631 21 1 0.000000210 -0.000000184 0.000000318 22 1 -0.000000506 0.000001866 -0.000000696 23 1 -0.000001675 0.000002274 0.000006224 24 1 -0.000000636 -0.000003414 0.000002259 25 1 0.000001009 -0.000001038 0.000002556 26 6 -0.000002879 0.000005021 -0.000002285 27 1 0.000001592 0.000000575 0.000000505 28 1 0.000000399 0.000000271 -0.000000356 29 1 0.000001519 0.000000100 0.000001453 30 1 -0.000004150 0.000001814 -0.000001719 31 1 -0.000001495 0.000000885 0.000002689 32 1 -0.000002395 -0.000000439 0.000002128 33 1 -0.000004312 0.000000291 0.000002795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036159 RMS 0.000010385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024007 RMS 0.000005963 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 20 22 23 24 25 26 27 28 DE= -5.40D-07 DEPred=-1.66D-07 R= 3.25D+00 Trust test= 3.25D+00 RLast= 1.22D-02 DXMaxT set to 1.63D+00 ITU= 0 1 1 1 1 1 1 -1 1 1 1 0 0 -1 1 1 1 0 -1 0 ITU= -1 0 1 1 0 0 0 0 Eigenvalues --- 0.00142 0.00161 0.00175 0.00240 0.00243 Eigenvalues --- 0.00250 0.00392 0.01277 0.01579 0.01727 Eigenvalues --- 0.01767 0.01771 0.01779 0.01802 0.01849 Eigenvalues --- 0.01916 0.02226 0.03357 0.03834 0.04522 Eigenvalues --- 0.04710 0.04823 0.04845 0.05020 0.05143 Eigenvalues --- 0.05363 0.05368 0.05416 0.05440 0.05471 Eigenvalues --- 0.05563 0.06264 0.09474 0.13008 0.14787 Eigenvalues --- 0.15282 0.15732 0.15786 0.15811 0.15992 Eigenvalues --- 0.15997 0.16008 0.16016 0.16022 0.16039 Eigenvalues --- 0.16045 0.16095 0.16466 0.16780 0.16991 Eigenvalues --- 0.17424 0.18685 0.19095 0.22132 0.22542 Eigenvalues --- 0.23012 0.24026 0.24684 0.25762 0.26150 Eigenvalues --- 0.28368 0.28433 0.28545 0.28851 0.29624 Eigenvalues --- 0.30245 0.31621 0.34087 0.34703 0.34780 Eigenvalues --- 0.34792 0.34800 0.34810 0.34812 0.34812 Eigenvalues --- 0.34813 0.34817 0.34823 0.34829 0.34840 Eigenvalues --- 0.34865 0.34898 0.35002 0.35100 0.35496 Eigenvalues --- 0.38297 0.39696 0.41312 0.41791 0.42038 Eigenvalues --- 0.42696 0.46056 0.79586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.30273266D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09641 0.09856 -0.33984 0.15556 -0.01069 Iteration 1 RMS(Cart)= 0.00097513 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89544 0.00001 0.00000 0.00003 0.00003 2.89547 R2 2.06527 0.00000 0.00000 0.00000 0.00000 2.06526 R3 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R4 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R5 2.92246 -0.00001 -0.00003 -0.00004 -0.00007 2.92239 R6 2.89429 0.00000 -0.00001 0.00001 0.00000 2.89429 R7 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 R8 2.85507 0.00001 -0.00001 0.00003 0.00002 2.85509 R9 2.06963 0.00000 0.00001 0.00001 0.00002 2.06965 R10 2.06956 0.00000 -0.00001 0.00000 0.00000 2.06956 R11 2.63905 -0.00002 -0.00001 -0.00003 -0.00004 2.63902 R12 2.63779 0.00001 0.00001 0.00003 0.00003 2.63782 R13 2.62612 0.00001 -0.00001 0.00003 0.00001 2.62614 R14 2.05064 0.00000 0.00000 -0.00001 -0.00001 2.05063 R15 2.63548 -0.00001 0.00002 -0.00004 -0.00002 2.63545 R16 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R17 2.63643 0.00001 0.00000 0.00003 0.00002 2.63646 R18 2.88234 0.00002 0.00001 0.00005 0.00006 2.88240 R19 2.62728 -0.00002 0.00001 -0.00004 -0.00003 2.62725 R20 2.04841 0.00000 0.00000 -0.00001 -0.00001 2.04840 R21 2.04989 0.00000 0.00000 -0.00001 0.00000 2.04989 R22 2.90004 0.00000 -0.00003 0.00000 -0.00003 2.90001 R23 2.87283 -0.00001 0.00003 -0.00004 -0.00001 2.87282 R24 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R25 2.06380 0.00000 0.00000 -0.00001 -0.00001 2.06379 R26 2.05910 0.00000 -0.00001 0.00001 0.00000 2.05910 R27 2.06179 0.00000 0.00000 0.00000 -0.00001 2.06179 R28 2.56053 0.00000 0.00002 0.00000 0.00001 2.56055 R29 2.27745 -0.00002 0.00000 -0.00003 -0.00004 2.27741 R30 1.83404 -0.00001 0.00000 -0.00003 -0.00003 1.83401 R31 2.06270 0.00000 0.00000 0.00000 0.00000 2.06271 R32 2.06906 0.00000 0.00000 0.00000 0.00000 2.06907 R33 2.06529 0.00000 0.00000 -0.00001 0.00000 2.06528 A1 1.93988 0.00000 0.00000 0.00000 0.00000 1.93988 A2 1.93595 0.00000 -0.00001 0.00000 -0.00001 1.93593 A3 1.94595 0.00000 0.00000 -0.00002 -0.00002 1.94593 A4 1.87734 0.00000 0.00000 0.00001 0.00001 1.87736 A5 1.88229 0.00000 0.00000 0.00000 0.00000 1.88230 A6 1.87957 0.00000 0.00000 0.00001 0.00002 1.87959 A7 1.92457 0.00000 -0.00005 0.00001 -0.00004 1.92453 A8 1.93758 0.00000 0.00001 -0.00001 0.00000 1.93759 A9 1.88407 0.00000 -0.00001 -0.00002 -0.00003 1.88404 A10 1.95705 0.00000 0.00004 -0.00001 0.00003 1.95708 A11 1.87455 0.00000 0.00002 0.00003 0.00004 1.87460 A12 1.88295 0.00000 -0.00001 0.00000 -0.00001 1.88294 A13 2.00458 0.00002 0.00007 0.00005 0.00013 2.00471 A14 1.88896 0.00000 -0.00005 0.00004 -0.00002 1.88894 A15 1.89668 0.00000 0.00001 0.00000 0.00001 1.89670 A16 1.90226 -0.00001 -0.00002 -0.00002 -0.00004 1.90222 A17 1.90893 -0.00001 -0.00002 -0.00006 -0.00008 1.90885 A18 1.85673 0.00000 0.00000 -0.00002 -0.00002 1.85671 A19 2.10874 0.00002 0.00007 0.00006 0.00013 2.10888 A20 2.12190 -0.00002 -0.00007 -0.00005 -0.00012 2.12178 A21 2.05253 0.00000 -0.00001 -0.00001 -0.00001 2.05252 A22 2.11512 0.00000 -0.00001 0.00000 0.00000 2.11511 A23 2.08745 0.00000 0.00002 0.00002 0.00004 2.08749 A24 2.08059 0.00000 -0.00001 -0.00002 -0.00004 2.08055 A25 2.11053 0.00000 0.00002 0.00000 0.00002 2.11056 A26 2.08567 0.00000 0.00001 -0.00001 0.00000 2.08566 A27 2.08697 0.00000 -0.00003 0.00001 -0.00002 2.08695 A28 2.06289 0.00000 -0.00002 0.00000 -0.00002 2.06287 A29 2.10229 0.00001 0.00002 0.00005 0.00007 2.10236 A30 2.11787 -0.00001 0.00000 -0.00005 -0.00004 2.11783 A31 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A32 2.09130 0.00000 0.00003 0.00000 0.00004 2.09134 A33 2.08585 0.00000 -0.00003 -0.00001 -0.00004 2.08582 A34 2.11925 0.00000 0.00001 0.00000 0.00001 2.11927 A35 2.08347 0.00000 -0.00001 -0.00001 -0.00002 2.08346 A36 2.08045 0.00000 -0.00001 0.00001 0.00000 2.08045 A37 1.96483 0.00001 0.00010 0.00001 0.00011 1.96494 A38 1.90955 -0.00001 -0.00007 -0.00004 -0.00011 1.90944 A39 1.87698 0.00000 -0.00002 0.00000 -0.00002 1.87696 A40 1.93291 0.00000 0.00002 0.00002 0.00004 1.93295 A41 1.91079 0.00000 -0.00004 0.00003 -0.00001 1.91078 A42 1.86530 0.00000 0.00000 -0.00002 -0.00002 1.86528 A43 1.93632 0.00000 -0.00001 -0.00002 -0.00004 1.93628 A44 1.93624 0.00001 0.00004 0.00005 0.00009 1.93633 A45 1.91592 0.00000 0.00002 -0.00001 0.00000 1.91592 A46 1.88361 0.00000 -0.00004 -0.00001 -0.00005 1.88356 A47 1.89472 0.00000 -0.00001 0.00002 0.00001 1.89473 A48 1.89593 0.00000 0.00001 -0.00003 -0.00002 1.89591 A49 1.95378 -0.00002 -0.00004 -0.00005 -0.00009 1.95369 A50 2.19526 0.00002 0.00002 0.00007 0.00009 2.19535 A51 2.13399 0.00000 0.00002 -0.00001 0.00001 2.13400 A52 1.86430 -0.00001 0.00003 -0.00006 -0.00003 1.86427 A53 1.94989 0.00000 0.00000 -0.00002 -0.00001 1.94988 A54 1.93449 0.00000 0.00003 0.00000 0.00003 1.93452 A55 1.93463 0.00000 0.00000 0.00000 0.00000 1.93463 A56 1.88179 0.00000 -0.00002 0.00000 -0.00002 1.88177 A57 1.88264 0.00000 -0.00001 0.00001 0.00000 1.88264 A58 1.87767 0.00000 -0.00001 0.00001 0.00000 1.87767 D1 3.10745 0.00000 -0.00004 0.00011 0.00006 3.10751 D2 -0.99590 0.00000 -0.00002 0.00010 0.00008 -0.99582 D3 1.06450 0.00000 -0.00003 0.00008 0.00005 1.06455 D4 -1.08795 0.00000 -0.00004 0.00011 0.00007 -1.08788 D5 1.09189 0.00000 -0.00002 0.00010 0.00009 1.09198 D6 -3.13090 0.00000 -0.00003 0.00009 0.00006 -3.13084 D7 1.00669 0.00000 -0.00004 0.00012 0.00007 1.00676 D8 -3.09666 0.00000 -0.00002 0.00011 0.00009 -3.09657 D9 -1.03627 0.00000 -0.00003 0.00009 0.00006 -1.03621 D10 -3.00604 0.00000 -0.00017 0.00003 -0.00015 -3.00618 D11 -0.87646 0.00000 -0.00018 0.00006 -0.00012 -0.87658 D12 1.13303 0.00000 -0.00021 0.00006 -0.00015 1.13288 D13 1.10847 0.00000 -0.00018 0.00003 -0.00014 1.10833 D14 -3.04513 0.00000 -0.00019 0.00007 -0.00012 -3.04526 D15 -1.03565 0.00000 -0.00021 0.00007 -0.00014 -1.03579 D16 -0.95719 0.00000 -0.00021 0.00003 -0.00018 -0.95737 D17 1.17239 0.00000 -0.00022 0.00006 -0.00016 1.17223 D18 -3.10131 0.00000 -0.00024 0.00006 -0.00018 -3.10149 D19 3.11157 0.00000 0.00010 0.00001 0.00010 3.11167 D20 -1.07252 0.00000 0.00009 0.00000 0.00010 -1.07242 D21 1.01129 0.00000 0.00010 0.00001 0.00011 1.01140 D22 -1.01020 0.00000 0.00007 0.00001 0.00008 -1.01012 D23 1.08891 0.00000 0.00007 0.00000 0.00007 1.08898 D24 -3.11048 0.00000 0.00007 0.00001 0.00008 -3.11039 D25 1.05049 0.00000 0.00011 0.00003 0.00014 1.05063 D26 -3.13359 0.00000 0.00011 0.00003 0.00014 -3.13346 D27 -1.04979 0.00000 0.00012 0.00003 0.00015 -1.04964 D28 1.28546 0.00000 0.00012 -0.00040 -0.00028 1.28518 D29 -1.85205 0.00000 0.00010 -0.00075 -0.00065 -1.85270 D30 -0.83689 0.00000 0.00015 -0.00047 -0.00032 -0.83721 D31 2.30878 -0.00001 0.00013 -0.00082 -0.00068 2.30809 D32 -2.86019 0.00001 0.00018 -0.00041 -0.00023 -2.86042 D33 0.28548 0.00000 0.00016 -0.00075 -0.00060 0.28489 D34 -3.13051 0.00000 -0.00001 -0.00022 -0.00024 -3.13075 D35 0.02014 0.00000 0.00002 -0.00024 -0.00022 0.01992 D36 0.00716 0.00000 0.00000 0.00011 0.00011 0.00727 D37 -3.12537 0.00000 0.00003 0.00009 0.00013 -3.12524 D38 3.12793 0.00000 0.00003 0.00021 0.00024 3.12817 D39 -0.01861 0.00000 -0.00003 0.00026 0.00023 -0.01838 D40 -0.00971 0.00000 0.00001 -0.00013 -0.00011 -0.00983 D41 3.12694 0.00000 -0.00005 -0.00008 -0.00012 3.12682 D42 0.00314 0.00000 0.00003 -0.00001 0.00003 0.00316 D43 -3.13262 0.00000 0.00010 -0.00010 0.00000 -3.13262 D44 3.13570 0.00000 0.00000 0.00001 0.00001 3.13571 D45 -0.00006 0.00000 0.00007 -0.00008 -0.00001 -0.00007 D46 -0.01088 0.00000 -0.00008 -0.00008 -0.00016 -0.01104 D47 3.11320 0.00000 0.00031 0.00001 0.00031 3.11352 D48 3.12487 0.00000 -0.00014 0.00001 -0.00013 3.12474 D49 -0.03423 0.00000 0.00024 0.00010 0.00034 -0.03389 D50 0.00835 0.00000 0.00009 0.00006 0.00015 0.00850 D51 -3.12128 0.00000 0.00019 0.00005 0.00024 -3.12104 D52 -3.11558 0.00000 -0.00030 -0.00003 -0.00032 -3.11590 D53 0.03798 0.00000 -0.00020 -0.00004 -0.00024 0.03774 D54 -1.97871 0.00000 -0.00111 0.00012 -0.00099 -1.97970 D55 2.14740 -0.00001 -0.00115 0.00012 -0.00104 2.14637 D56 0.12752 0.00000 -0.00111 0.00016 -0.00095 0.12657 D57 1.14482 0.00000 -0.00072 0.00021 -0.00050 1.14431 D58 -1.01225 0.00000 -0.00076 0.00021 -0.00055 -1.01281 D59 -3.03214 0.00000 -0.00071 0.00025 -0.00046 -3.03260 D60 0.00200 0.00000 -0.00006 0.00004 -0.00002 0.00198 D61 -3.13466 0.00000 0.00000 -0.00001 -0.00001 -3.13467 D62 3.13166 0.00000 -0.00016 0.00005 -0.00010 3.13156 D63 -0.00499 0.00000 -0.00010 0.00000 -0.00009 -0.00509 D64 3.08717 0.00000 -0.00009 0.00019 0.00009 3.08726 D65 -1.10250 0.00000 -0.00012 0.00019 0.00006 -1.10244 D66 0.99306 0.00000 -0.00008 0.00018 0.00010 0.99316 D67 -1.05199 0.00000 -0.00010 0.00016 0.00006 -1.05193 D68 1.04153 0.00000 -0.00013 0.00016 0.00003 1.04156 D69 3.13709 0.00000 -0.00009 0.00015 0.00006 3.13716 D70 1.00045 0.00000 -0.00011 0.00016 0.00005 1.00051 D71 3.09397 0.00000 -0.00014 0.00016 0.00002 3.09399 D72 -1.09365 0.00000 -0.00010 0.00016 0.00006 -1.09360 D73 -1.53025 0.00000 0.00023 0.00015 0.00038 -1.52987 D74 1.59301 0.00001 0.00022 0.00016 0.00037 1.59339 D75 2.57716 0.00000 0.00014 0.00015 0.00029 2.57744 D76 -0.58277 0.00000 0.00013 0.00015 0.00028 -0.58248 D77 0.49708 0.00000 0.00017 0.00012 0.00029 0.49737 D78 -2.66285 0.00000 0.00016 0.00012 0.00029 -2.66256 D79 3.08946 0.00000 0.00003 0.00003 0.00005 3.08951 D80 -0.03455 0.00000 0.00004 0.00002 0.00006 -0.03449 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003520 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-2.442857D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136202 -0.181183 0.104354 2 6 0 -0.065907 0.207511 1.584783 3 6 0 1.199324 -0.396212 2.237660 4 6 0 1.279537 -0.233183 3.737543 5 6 0 0.471956 -0.995237 4.584489 6 6 0 0.530482 -0.842280 5.964498 7 6 0 1.397176 0.082078 6.547057 8 6 0 2.213910 0.839953 5.707401 9 6 0 2.153822 0.681157 4.327525 10 1 0 2.804253 1.278169 3.697283 11 1 0 2.911133 1.552520 6.132977 12 6 0 1.426498 0.267057 8.060813 13 6 0 0.921920 1.649641 8.495455 14 1 0 0.902488 1.733534 9.584165 15 1 0 1.567016 2.438606 8.109864 16 1 0 -0.088711 1.809576 8.116723 17 6 0 2.837257 0.023343 8.572152 18 8 0 3.056649 -1.284922 8.848352 19 1 0 3.984995 -1.362566 9.120467 20 8 0 3.691578 0.862115 8.709987 21 1 0 0.792635 -0.506122 8.499110 22 1 0 -0.103226 -1.454510 6.597114 23 1 0 -0.208645 -1.726782 4.161208 24 1 0 1.235388 -1.463073 1.992716 25 1 0 2.082675 0.056886 1.775300 26 6 0 -0.134829 1.727787 1.757377 27 1 0 -0.115907 2.016096 2.809979 28 1 0 0.711054 2.214864 1.261339 29 1 0 -1.051225 2.128110 1.316480 30 1 0 -0.935925 -0.228636 2.090382 31 1 0 -1.043418 0.209614 -0.363240 32 1 0 0.719436 0.221978 -0.446680 33 1 0 -0.133314 -1.266650 -0.025343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532218 0.000000 3 C 2.526036 1.546460 0.000000 4 C 3.899626 2.576588 1.510848 0.000000 5 C 4.593925 3.276299 2.528933 1.396507 0.000000 6 C 5.934880 4.543087 3.812564 2.427222 1.389692 7 C 6.627893 5.174989 4.340370 2.829593 2.422460 8 C 6.161159 4.753265 3.820549 2.430023 2.768259 9 C 4.880882 3.560081 2.537583 1.395876 2.388515 10 H 4.866736 3.721127 2.740410 2.147222 3.375666 11 H 6.973970 5.599811 4.679887 3.404253 3.852073 12 C 8.120849 6.646035 5.865206 4.354595 3.819603 13 C 8.653445 7.128319 6.589573 5.129390 4.742732 14 H 9.726861 8.201015 7.654741 6.180059 5.712119 15 H 8.593743 7.086671 6.531016 5.132084 5.041696 16 H 8.256115 6.725576 6.409986 5.022169 4.545108 17 C 8.977020 7.568725 6.556267 5.085837 4.746958 18 O 9.373902 8.045940 6.923923 5.512227 4.994505 19 H 9.983497 8.698360 7.487779 6.129508 5.749040 20 O 9.476143 8.081815 7.048811 5.634076 5.552968 21 H 8.452233 7.003876 6.275606 4.794172 3.958070 22 H 6.616523 5.280830 4.671346 3.403060 2.142994 23 H 4.341910 3.224876 2.729987 2.150585 1.085146 24 H 2.662782 2.156531 1.095213 2.135182 2.742077 25 H 2.787857 2.162264 1.095164 2.139993 3.404838 26 C 2.525203 1.531593 2.553822 3.125203 3.971853 27 H 3.485521 2.185083 2.806531 2.804799 3.544376 28 H 2.792400 2.176638 2.830076 3.528129 4.626580 29 H 2.763937 2.175210 3.505103 4.107274 4.770248 30 H 2.141522 1.096716 2.146872 2.760694 2.964857 31 H 1.092889 2.179524 3.487348 4.733774 5.313008 32 H 1.094667 2.178030 2.796093 4.246011 5.182232 33 H 1.093192 2.184078 2.766725 4.150122 4.657313 6 7 8 9 10 6 C 0.000000 7 C 1.394623 0.000000 8 C 2.393728 1.395152 0.000000 9 C 2.763290 2.420275 1.390283 0.000000 10 H 3.847935 3.395838 2.140354 1.084753 0.000000 11 H 3.380969 2.150750 1.083968 2.143000 2.453425 12 C 2.535352 1.525298 2.546915 3.825954 4.686252 13 C 3.573323 2.545462 3.177747 4.452773 5.167555 14 H 4.458161 3.492284 4.188987 5.505052 6.203181 15 H 4.054776 2.832743 2.957361 4.211776 4.727393 16 H 3.470997 2.766941 3.470888 4.545361 5.308775 17 C 3.587531 2.485617 3.043388 4.349329 5.033888 18 O 3.859283 3.149365 3.884698 5.011830 5.759050 19 H 4.707919 3.925079 4.431349 5.522888 6.146426 20 O 4.520531 3.248231 3.346568 4.647947 5.107607 21 H 2.570211 2.126490 3.409630 4.545831 5.503439 22 H 1.084719 2.148212 3.380129 3.847906 4.932544 23 H 2.140212 3.397486 3.853260 3.377437 4.280480 24 H 4.081339 4.812036 4.478875 3.300391 3.589052 25 H 4.557102 4.820810 4.011463 2.628427 2.388771 26 C 4.974711 5.291165 4.680547 3.597085 3.550154 27 H 4.305708 4.471643 3.899540 3.039191 3.139933 28 H 5.612346 5.740936 4.890442 3.719588 3.345549 29 H 5.738387 6.126977 5.621445 4.629513 4.610351 30 H 4.187562 5.040025 4.913875 3.921616 4.340682 31 H 6.604840 7.329732 6.918107 5.696313 5.695106 32 H 6.501657 7.027892 6.363023 5.006131 4.757565 33 H 6.041432 6.881708 6.543057 5.288894 5.381760 11 12 13 14 15 11 H 0.000000 12 C 2.751929 0.000000 13 C 3.089936 1.534618 0.000000 14 H 3.997264 2.178473 1.092110 0.000000 15 H 2.549487 2.176643 1.089630 1.764168 0.000000 16 H 3.605606 2.162950 1.091051 1.772468 1.771202 17 C 2.879829 1.520232 2.513811 2.773492 2.767800 18 O 3.930079 2.384586 3.645993 3.780596 4.077871 19 H 4.309989 3.213167 4.341251 4.393484 4.617017 20 O 2.779701 2.430249 2.887426 3.050014 2.712791 21 H 3.784789 1.091646 2.159639 2.491078 3.069625 22 H 4.282991 2.728784 3.780262 4.483030 4.498274 23 H 4.937075 4.675041 5.609288 6.528159 6.007937 24 H 5.389219 6.312818 7.216153 8.243738 7.263097 25 H 4.681091 6.323165 7.003192 8.073559 6.787134 26 C 5.334274 6.656184 6.820889 7.895231 6.614804 27 H 4.518870 5.745381 5.791028 6.856133 5.576695 28 H 5.386269 7.109055 7.259227 8.338930 6.905434 29 H 6.263404 7.422174 7.460557 8.504546 7.287089 30 H 5.857896 6.439938 6.928526 7.961573 7.043653 31 H 7.722869 8.778864 9.187639 10.249866 9.142005 32 H 7.061569 8.536944 9.057649 10.145746 8.879543 33 H 7.425717 8.376824 9.067649 10.120110 9.099540 16 17 18 19 20 16 H 0.000000 17 C 3.458227 0.000000 18 O 4.472638 1.354982 0.000000 19 H 5.259760 1.881142 0.970516 0.000000 20 O 3.942110 1.205156 2.243223 2.281182 0.000000 21 H 2.507080 2.113326 2.419558 3.363145 3.212540 22 H 3.600512 3.838133 3.883509 4.805134 4.922552 23 H 5.307195 5.638873 5.729459 6.504884 6.527290 24 H 7.068730 6.932849 7.095666 7.640371 7.520712 25 H 6.928238 6.838693 7.264788 7.719141 7.164276 26 C 6.360040 7.627554 8.339297 8.985451 7.983080 27 H 5.310830 6.774576 7.577848 8.249546 7.116088 28 H 6.913767 7.922846 8.678311 9.234857 8.136081 29 H 6.875406 8.496771 9.233229 9.922225 8.874732 30 H 6.417855 7.504248 7.920009 8.655827 8.150011 31 H 8.682230 9.743488 10.193018 10.848842 10.255213 32 H 8.746739 9.266281 9.702110 10.232544 9.648210 33 H 8.703930 9.187235 9.429669 10.030728 9.770743 21 22 23 24 25 21 H 0.000000 22 H 2.306425 0.000000 23 H 4.616272 2.453342 0.000000 24 H 6.591278 4.795044 2.618612 0.000000 25 H 6.869556 5.505667 3.758214 1.753693 0.000000 26 C 7.162507 5.792329 4.209263 3.480584 2.776608 27 H 6.289136 5.136892 3.980396 3.820803 3.121350 28 H 7.732770 6.526703 4.979122 3.786431 2.608135 29 H 7.869509 6.451276 4.864423 4.310741 3.784417 30 H 6.643546 4.744132 2.657385 2.499594 3.048400 31 H 9.078800 7.218019 4.991703 3.679859 3.790664 32 H 8.975670 7.287141 5.088382 3.009362 2.612062 33 H 8.608256 6.625189 4.212434 2.446321 3.147168 26 27 28 29 30 26 C 0.000000 27 H 1.091537 0.000000 28 H 1.094904 1.766822 0.000000 29 H 1.092900 1.765759 1.765274 0.000000 30 H 2.140149 2.495811 3.061134 2.483238 0.000000 31 H 2.761775 3.767357 3.120651 2.549931 2.494771 32 H 2.802694 3.810839 2.624690 3.142819 3.062672 33 H 3.484931 4.337716 3.806500 3.763966 2.489568 31 32 33 31 H 0.000000 32 H 1.764871 0.000000 33 H 1.766867 1.766556 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 5.330295 -0.414915 0.017949 2 6 0 3.900120 0.065557 -0.249333 3 6 0 2.891464 -0.772512 0.570296 4 6 0 1.438668 -0.510917 0.248402 5 6 0 0.872857 -0.980588 -0.938821 6 6 0 -0.459181 -0.733317 -1.248299 7 6 0 -1.272707 -0.003407 -0.382055 8 6 0 -0.716638 0.460595 0.810396 9 6 0 0.615720 0.208073 1.116895 10 1 0 1.021899 0.574439 2.053636 11 1 0 -1.330193 1.014230 1.511839 12 6 0 -2.723186 0.292950 -0.749231 13 6 0 -2.977773 1.787807 -0.985112 14 1 0 -4.008921 1.963340 -1.299163 15 1 0 -2.802193 2.361123 -0.075291 16 1 0 -2.309666 2.157556 -1.764414 17 6 0 -3.639383 -0.244387 0.338408 18 8 0 -3.975332 -1.539308 0.123243 19 1 0 -4.516499 -1.818262 0.879037 20 8 0 -4.025783 0.369183 1.301023 21 1 0 -2.952321 -0.263507 -1.660024 22 1 0 -0.872765 -1.118270 -2.174245 23 1 0 1.479096 -1.556427 -1.630505 24 1 0 3.108856 -1.832413 0.400466 25 1 0 3.066354 -0.588167 1.635572 26 6 0 3.763794 1.565646 0.028022 27 1 0 2.756397 1.926382 -0.187557 28 1 0 3.982298 1.789186 1.077355 29 1 0 4.463709 2.139585 -0.584468 30 1 0 3.680065 -0.102095 -1.310584 31 1 0 6.052821 0.145379 -0.580744 32 1 0 5.597849 -0.279376 1.070726 33 1 0 5.447838 -1.475207 -0.220864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5817856 0.2405956 0.2353307 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.8547461964 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= 513 RedAO= T EigKep= 1.08D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 6.53D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000274 -0.000008 -0.000016 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.909252532 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003897 0.000000301 -0.000004506 2 6 0.000002975 -0.000003463 0.000004987 3 6 -0.000009347 0.000003013 -0.000007290 4 6 -0.000003873 -0.000015941 0.000007264 5 6 0.000001879 0.000006410 -0.000011341 6 6 0.000004436 0.000010113 0.000013092 7 6 -0.000006154 -0.000017652 -0.000006580 8 6 0.000002011 0.000002264 -0.000008529 9 6 0.000003453 0.000006693 0.000008718 10 1 -0.000000645 -0.000002222 -0.000001939 11 1 0.000002206 -0.000000477 0.000001183 12 6 0.000004807 0.000005785 0.000005250 13 6 0.000001262 -0.000000760 0.000001700 14 1 0.000004335 0.000000594 -0.000000510 15 1 0.000003472 -0.000000223 -0.000001347 16 1 0.000003750 0.000002689 0.000000165 17 6 0.000002310 0.000006056 -0.000010251 18 8 0.000000257 -0.000008335 0.000002406 19 1 -0.000001015 -0.000000895 -0.000001331 20 8 0.000000678 -0.000002618 0.000000064 21 1 0.000000321 0.000000755 -0.000000422 22 1 -0.000001289 0.000000358 -0.000001278 23 1 -0.000002667 0.000001297 0.000002217 24 1 -0.000000597 -0.000000098 0.000001748 25 1 -0.000000720 -0.000000919 0.000000603 26 6 0.000000169 0.000005367 0.000000416 27 1 0.000001156 0.000000398 0.000000402 28 1 0.000000156 -0.000001842 -0.000000522 29 1 0.000000890 0.000000866 0.000000753 30 1 -0.000002025 0.000001997 0.000000753 31 1 -0.000002028 0.000001200 0.000001782 32 1 -0.000002797 -0.000000859 0.000000895 33 1 -0.000003465 0.000000147 0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017652 RMS 0.000004628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010607 RMS 0.000001962 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 20 22 23 24 25 26 27 28 29 DE= -1.01D-07 DEPred=-2.44D-08 R= 4.15D+00 Trust test= 4.15D+00 RLast= 2.68D-03 DXMaxT set to 1.63D+00 ITU= 0 0 1 1 1 1 1 1 -1 1 1 1 0 0 -1 1 1 1 0 -1 ITU= 0 -1 0 1 1 0 0 0 0 Eigenvalues --- 0.00143 0.00154 0.00169 0.00238 0.00242 Eigenvalues --- 0.00245 0.00404 0.01411 0.01615 0.01718 Eigenvalues --- 0.01761 0.01769 0.01777 0.01827 0.01865 Eigenvalues --- 0.01950 0.02200 0.03352 0.03836 0.04514 Eigenvalues --- 0.04707 0.04817 0.04876 0.05018 0.05150 Eigenvalues --- 0.05364 0.05370 0.05407 0.05439 0.05472 Eigenvalues --- 0.05569 0.06225 0.09344 0.13141 0.14795 Eigenvalues --- 0.15086 0.15701 0.15785 0.15808 0.15992 Eigenvalues --- 0.15997 0.16007 0.16014 0.16017 0.16028 Eigenvalues --- 0.16062 0.16126 0.16441 0.16778 0.17073 Eigenvalues --- 0.17305 0.18038 0.19749 0.21996 0.22613 Eigenvalues --- 0.23019 0.24041 0.24564 0.25428 0.26047 Eigenvalues --- 0.28123 0.28437 0.28506 0.28828 0.29036 Eigenvalues --- 0.30647 0.31698 0.34102 0.34703 0.34782 Eigenvalues --- 0.34793 0.34799 0.34810 0.34812 0.34813 Eigenvalues --- 0.34815 0.34817 0.34821 0.34831 0.34840 Eigenvalues --- 0.34872 0.34890 0.35029 0.35073 0.35584 Eigenvalues --- 0.38301 0.39731 0.41388 0.41819 0.42040 Eigenvalues --- 0.42299 0.46030 0.79562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.39858880D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96449 0.10201 -0.13498 0.05737 0.01112 Iteration 1 RMS(Cart)= 0.00016767 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89547 0.00000 0.00000 0.00001 0.00001 2.89549 R2 2.06526 0.00000 0.00000 0.00000 0.00000 2.06526 R3 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R4 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R5 2.92239 0.00000 0.00000 -0.00002 -0.00002 2.92237 R6 2.89429 0.00000 0.00000 0.00000 0.00001 2.89430 R7 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 R8 2.85509 0.00000 0.00000 0.00001 0.00001 2.85510 R9 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R10 2.06956 0.00000 0.00000 0.00000 0.00000 2.06956 R11 2.63902 -0.00001 0.00000 -0.00002 -0.00002 2.63900 R12 2.63782 0.00001 0.00001 0.00001 0.00002 2.63784 R13 2.62614 0.00001 0.00000 0.00001 0.00002 2.62615 R14 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R15 2.63545 -0.00001 0.00000 -0.00002 -0.00003 2.63543 R16 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R17 2.63646 0.00000 0.00000 0.00001 0.00001 2.63647 R18 2.88240 0.00000 0.00000 0.00000 0.00001 2.88240 R19 2.62725 -0.00001 0.00000 -0.00001 -0.00002 2.62724 R20 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R21 2.04989 0.00000 0.00000 0.00000 0.00000 2.04988 R22 2.90001 0.00000 0.00001 -0.00001 -0.00001 2.90000 R23 2.87282 0.00000 0.00000 -0.00001 -0.00001 2.87281 R24 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R27 2.06179 0.00000 0.00000 0.00000 0.00000 2.06179 R28 2.56055 0.00001 0.00001 0.00001 0.00002 2.56057 R29 2.27741 0.00000 0.00000 0.00000 0.00000 2.27742 R30 1.83401 0.00000 0.00001 -0.00001 0.00000 1.83401 R31 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R32 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 R33 2.06528 0.00000 0.00000 0.00000 0.00000 2.06528 A1 1.93988 0.00000 0.00000 -0.00001 0.00000 1.93988 A2 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A3 1.94593 0.00000 0.00000 -0.00001 -0.00001 1.94592 A4 1.87736 0.00000 0.00000 0.00000 0.00001 1.87736 A5 1.88230 0.00000 0.00000 0.00000 0.00000 1.88230 A6 1.87959 0.00000 0.00000 0.00000 0.00000 1.87959 A7 1.92453 0.00000 -0.00001 0.00001 0.00001 1.92454 A8 1.93759 0.00000 -0.00001 0.00000 0.00000 1.93758 A9 1.88404 0.00000 -0.00001 0.00000 -0.00001 1.88404 A10 1.95708 0.00000 0.00002 -0.00002 0.00000 1.95707 A11 1.87460 0.00000 0.00000 0.00001 0.00001 1.87461 A12 1.88294 0.00000 0.00000 0.00000 0.00000 1.88294 A13 2.00471 0.00000 0.00003 -0.00001 0.00001 2.00472 A14 1.88894 0.00000 -0.00001 0.00003 0.00002 1.88896 A15 1.89670 0.00000 0.00000 0.00001 0.00001 1.89670 A16 1.90222 0.00000 -0.00002 0.00000 -0.00002 1.90220 A17 1.90885 0.00000 0.00000 -0.00001 -0.00001 1.90884 A18 1.85671 0.00000 0.00000 0.00000 -0.00001 1.85670 A19 2.10888 0.00000 0.00002 -0.00001 0.00001 2.10889 A20 2.12178 0.00000 -0.00001 0.00000 -0.00001 2.12177 A21 2.05252 0.00000 0.00000 0.00001 0.00000 2.05252 A22 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A23 2.08749 0.00000 0.00000 0.00001 0.00001 2.08750 A24 2.08055 0.00000 -0.00001 -0.00001 -0.00001 2.08054 A25 2.11056 0.00000 0.00000 -0.00001 0.00000 2.11055 A26 2.08566 0.00000 0.00000 -0.00001 -0.00001 2.08565 A27 2.08695 0.00000 0.00000 0.00002 0.00001 2.08697 A28 2.06287 0.00000 0.00000 0.00001 0.00001 2.06288 A29 2.10236 0.00000 0.00001 0.00001 0.00002 2.10239 A30 2.11783 -0.00001 -0.00001 -0.00002 -0.00003 2.11779 A31 2.10597 0.00000 0.00000 0.00000 0.00000 2.10596 A32 2.09134 0.00000 0.00000 -0.00001 -0.00001 2.09133 A33 2.08582 0.00000 0.00000 0.00001 0.00001 2.08583 A34 2.11927 0.00000 0.00000 -0.00001 0.00000 2.11926 A35 2.08346 0.00000 0.00000 -0.00001 -0.00001 2.08345 A36 2.08045 0.00000 0.00000 0.00001 0.00001 2.08046 A37 1.96494 0.00000 0.00001 0.00001 0.00002 1.96497 A38 1.90944 0.00000 0.00000 -0.00002 -0.00002 1.90942 A39 1.87696 0.00000 0.00000 -0.00001 0.00000 1.87696 A40 1.93295 0.00000 0.00000 0.00000 0.00001 1.93295 A41 1.91078 0.00000 -0.00001 0.00000 -0.00001 1.91077 A42 1.86528 0.00000 -0.00001 0.00001 0.00000 1.86528 A43 1.93628 0.00000 0.00000 -0.00001 -0.00001 1.93627 A44 1.93633 0.00000 0.00000 0.00000 0.00000 1.93634 A45 1.91592 0.00000 0.00000 0.00001 0.00001 1.91593 A46 1.88356 0.00000 0.00000 0.00000 0.00000 1.88355 A47 1.89473 0.00000 0.00000 0.00001 0.00001 1.89474 A48 1.89591 0.00000 0.00000 0.00000 -0.00001 1.89590 A49 1.95369 0.00000 0.00000 -0.00001 -0.00001 1.95368 A50 2.19535 0.00000 0.00000 0.00001 0.00001 2.19536 A51 2.13400 0.00000 0.00000 0.00000 0.00000 2.13400 A52 1.86427 0.00000 0.00001 -0.00002 -0.00001 1.86426 A53 1.94988 0.00000 0.00000 -0.00001 0.00000 1.94988 A54 1.93452 0.00000 0.00000 -0.00001 -0.00001 1.93451 A55 1.93463 0.00000 0.00000 0.00000 0.00000 1.93463 A56 1.88177 0.00000 0.00000 0.00001 0.00000 1.88178 A57 1.88264 0.00000 0.00000 0.00001 0.00000 1.88265 A58 1.87767 0.00000 0.00000 0.00000 0.00000 1.87767 D1 3.10751 0.00000 0.00001 0.00001 0.00002 3.10753 D2 -0.99582 0.00000 0.00002 0.00000 0.00002 -0.99580 D3 1.06455 0.00000 0.00002 0.00000 0.00001 1.06456 D4 -1.08788 0.00000 0.00001 0.00001 0.00003 -1.08785 D5 1.09198 0.00000 0.00002 0.00000 0.00002 1.09200 D6 -3.13084 0.00000 0.00002 0.00000 0.00002 -3.13082 D7 1.00676 0.00000 0.00001 0.00002 0.00002 1.00678 D8 -3.09657 0.00000 0.00002 0.00000 0.00002 -3.09655 D9 -1.03621 0.00000 0.00001 0.00000 0.00001 -1.03619 D10 -3.00618 0.00000 0.00005 0.00008 0.00014 -3.00605 D11 -0.87658 0.00000 0.00005 0.00009 0.00013 -0.87645 D12 1.13288 0.00000 0.00004 0.00010 0.00014 1.13302 D13 1.10833 0.00000 0.00006 0.00008 0.00014 1.10847 D14 -3.04526 0.00000 0.00005 0.00009 0.00014 -3.04512 D15 -1.03579 0.00000 0.00004 0.00010 0.00014 -1.03565 D16 -0.95737 0.00000 0.00004 0.00009 0.00014 -0.95723 D17 1.17223 0.00000 0.00003 0.00010 0.00013 1.17237 D18 -3.10149 0.00000 0.00002 0.00011 0.00014 -3.10135 D19 3.11167 0.00000 0.00002 0.00002 0.00004 3.11171 D20 -1.07242 0.00000 0.00002 0.00002 0.00004 -1.07238 D21 1.01140 0.00000 0.00002 0.00002 0.00004 1.01144 D22 -1.01012 0.00000 0.00002 0.00003 0.00004 -1.01008 D23 1.08898 0.00000 0.00002 0.00003 0.00004 1.08902 D24 -3.11039 0.00000 0.00001 0.00002 0.00004 -3.11035 D25 1.05063 0.00000 0.00003 0.00002 0.00005 1.05069 D26 -3.13346 0.00000 0.00003 0.00002 0.00005 -3.13341 D27 -1.04964 0.00000 0.00003 0.00002 0.00005 -1.04959 D28 1.28518 0.00000 0.00013 -0.00009 0.00004 1.28522 D29 -1.85270 0.00000 0.00016 -0.00003 0.00014 -1.85256 D30 -0.83721 0.00000 0.00013 -0.00011 0.00003 -0.83719 D31 2.30809 0.00000 0.00017 -0.00005 0.00012 2.30821 D32 -2.86042 0.00000 0.00015 -0.00010 0.00005 -2.86037 D33 0.28489 0.00000 0.00018 -0.00004 0.00014 0.28503 D34 -3.13075 0.00000 0.00002 -0.00001 0.00001 -3.13074 D35 0.01992 0.00000 0.00002 0.00002 0.00003 0.01995 D36 0.00727 0.00000 -0.00001 -0.00007 -0.00008 0.00719 D37 -3.12524 0.00000 -0.00001 -0.00004 -0.00006 -3.12530 D38 3.12817 0.00000 -0.00001 0.00000 -0.00001 3.12816 D39 -0.01838 0.00000 -0.00001 -0.00002 -0.00003 -0.01841 D40 -0.00983 0.00000 0.00002 0.00006 0.00008 -0.00975 D41 3.12682 0.00000 0.00003 0.00003 0.00006 3.12687 D42 0.00316 0.00000 -0.00001 0.00002 0.00001 0.00317 D43 -3.13262 0.00000 -0.00001 0.00005 0.00005 -3.13258 D44 3.13571 0.00000 -0.00001 -0.00001 -0.00002 3.13570 D45 -0.00007 0.00000 0.00000 0.00003 0.00002 -0.00005 D46 -0.01104 0.00000 0.00002 0.00004 0.00006 -0.01098 D47 3.11352 0.00000 0.00001 0.00004 0.00005 3.11357 D48 3.12474 0.00000 0.00002 0.00001 0.00003 3.12477 D49 -0.03389 0.00000 0.00001 0.00001 0.00002 -0.03387 D50 0.00850 0.00000 -0.00001 -0.00005 -0.00006 0.00844 D51 -3.12104 0.00000 -0.00003 0.00000 -0.00003 -3.12107 D52 -3.11590 0.00000 0.00000 -0.00006 -0.00005 -3.11595 D53 0.03774 0.00000 -0.00002 -0.00001 -0.00002 0.03772 D54 -1.97970 0.00000 -0.00007 -0.00014 -0.00021 -1.97991 D55 2.14637 0.00000 -0.00008 -0.00013 -0.00022 2.14615 D56 0.12657 0.00000 -0.00007 -0.00013 -0.00021 0.12636 D57 1.14431 0.00000 -0.00008 -0.00014 -0.00022 1.14409 D58 -1.01281 0.00000 -0.00009 -0.00013 -0.00022 -1.01303 D59 -3.03260 0.00000 -0.00009 -0.00013 -0.00021 -3.03282 D60 0.00198 0.00000 -0.00001 0.00001 -0.00001 0.00197 D61 -3.13467 0.00000 -0.00002 0.00003 0.00001 -3.13466 D62 3.13156 0.00000 0.00000 -0.00004 -0.00004 3.13152 D63 -0.00509 0.00000 0.00000 -0.00002 -0.00002 -0.00511 D64 3.08726 0.00000 0.00004 0.00001 0.00005 3.08731 D65 -1.10244 0.00000 0.00004 0.00000 0.00004 -1.10240 D66 0.99316 0.00000 0.00004 0.00000 0.00004 0.99320 D67 -1.05193 0.00000 0.00005 -0.00001 0.00004 -1.05189 D68 1.04156 0.00000 0.00005 -0.00002 0.00003 1.04159 D69 3.13716 0.00000 0.00005 -0.00002 0.00003 3.13719 D70 1.00051 0.00000 0.00003 0.00001 0.00004 1.00055 D71 3.09399 0.00000 0.00004 0.00000 0.00004 3.09403 D72 -1.09360 0.00000 0.00004 0.00000 0.00003 -1.09356 D73 -1.52987 0.00000 -0.00013 0.00004 -0.00009 -1.52996 D74 1.59339 0.00000 -0.00011 0.00006 -0.00006 1.59333 D75 2.57744 0.00000 -0.00015 0.00004 -0.00010 2.57734 D76 -0.58248 0.00000 -0.00013 0.00006 -0.00007 -0.58256 D77 0.49737 0.00000 -0.00013 0.00003 -0.00010 0.49726 D78 -2.66256 0.00000 -0.00012 0.00004 -0.00007 -2.66263 D79 3.08951 0.00000 0.00006 -0.00003 0.00003 3.08954 D80 -0.03449 0.00000 0.00005 -0.00005 0.00000 -0.03449 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-2.678922D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 -DE/DX = 0.0 ! ! R2 R(1,31) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5465 -DE/DX = 0.0 ! ! R6 R(2,26) 1.5316 -DE/DX = 0.0 ! ! R7 R(2,30) 1.0967 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5108 -DE/DX = 0.0 ! ! R9 R(3,24) 1.0952 -DE/DX = 0.0 ! ! R10 R(3,25) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3965 -DE/DX = 0.0 ! ! R12 R(4,9) 1.3959 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3897 -DE/DX = 0.0 ! ! R14 R(5,23) 1.0851 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3946 -DE/DX = 0.0 ! ! R16 R(6,22) 1.0847 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3952 -DE/DX = 0.0 ! ! R18 R(7,12) 1.5253 -DE/DX = 0.0 ! ! R19 R(8,9) 1.3903 -DE/DX = 0.0 ! ! R20 R(8,11) 1.084 -DE/DX = 0.0 ! ! R21 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R22 R(12,13) 1.5346 -DE/DX = 0.0 ! ! R23 R(12,17) 1.5202 -DE/DX = 0.0 ! ! R24 R(12,21) 1.0916 -DE/DX = 0.0 ! ! R25 R(13,14) 1.0921 -DE/DX = 0.0 ! ! R26 R(13,15) 1.0896 -DE/DX = 0.0 ! ! R27 R(13,16) 1.0911 -DE/DX = 0.0 ! ! R28 R(17,18) 1.355 -DE/DX = 0.0 ! ! R29 R(17,20) 1.2052 -DE/DX = 0.0 ! ! R30 R(18,19) 0.9705 -DE/DX = 0.0 ! ! R31 R(26,27) 1.0915 -DE/DX = 0.0 ! ! R32 R(26,28) 1.0949 -DE/DX = 0.0 ! ! R33 R(26,29) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,31) 111.147 -DE/DX = 0.0 ! ! A2 A(2,1,32) 110.9208 -DE/DX = 0.0 ! ! A3 A(2,1,33) 111.4936 -DE/DX = 0.0 ! ! A4 A(31,1,32) 107.5645 -DE/DX = 0.0 ! ! A5 A(31,1,33) 107.8476 -DE/DX = 0.0 ! ! A6 A(32,1,33) 107.6924 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2677 -DE/DX = 0.0 ! ! A8 A(1,2,26) 111.0155 -DE/DX = 0.0 ! ! A9 A(1,2,30) 107.9478 -DE/DX = 0.0 ! ! A10 A(3,2,26) 112.1324 -DE/DX = 0.0 ! ! A11 A(3,2,30) 107.4066 -DE/DX = 0.0 ! ! A12 A(26,2,30) 107.8843 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.8613 -DE/DX = 0.0 ! ! A14 A(2,3,24) 108.2284 -DE/DX = 0.0 ! ! A15 A(2,3,25) 108.6726 -DE/DX = 0.0 ! ! A16 A(4,3,24) 108.9893 -DE/DX = 0.0 ! ! A17 A(4,3,25) 109.3691 -DE/DX = 0.0 ! ! A18 A(24,3,25) 106.3817 -DE/DX = 0.0 ! ! A19 A(3,4,5) 120.8297 -DE/DX = 0.0 ! ! A20 A(3,4,9) 121.5692 -DE/DX = 0.0 ! ! A21 A(5,4,9) 117.6008 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.187 -DE/DX = 0.0 ! ! A23 A(4,5,23) 119.6041 -DE/DX = 0.0 ! ! A24 A(6,5,23) 119.2069 -DE/DX = 0.0 ! ! A25 A(5,6,7) 120.9261 -DE/DX = 0.0 ! ! A26 A(5,6,22) 119.4996 -DE/DX = 0.0 ! ! A27 A(7,6,22) 119.5735 -DE/DX = 0.0 ! ! A28 A(6,7,8) 118.1936 -DE/DX = 0.0 ! ! A29 A(6,7,12) 120.4565 -DE/DX = 0.0 ! ! A30 A(8,7,12) 121.3424 -DE/DX = 0.0 ! ! A31 A(7,8,9) 120.6629 -DE/DX = 0.0 ! ! A32 A(7,8,11) 119.825 -DE/DX = 0.0 ! ! A33 A(9,8,11) 119.5085 -DE/DX = 0.0 ! ! A34 A(4,9,8) 121.4251 -DE/DX = 0.0 ! ! A35 A(4,9,10) 119.3733 -DE/DX = 0.0 ! ! A36 A(8,9,10) 119.201 -DE/DX = 0.0 ! ! A37 A(7,12,13) 112.5829 -DE/DX = 0.0 ! ! A38 A(7,12,17) 109.4029 -DE/DX = 0.0 ! ! A39 A(7,12,21) 107.5421 -DE/DX = 0.0 ! ! A40 A(13,12,17) 110.7498 -DE/DX = 0.0 ! ! A41 A(13,12,21) 109.4795 -DE/DX = 0.0 ! ! A42 A(17,12,21) 106.8726 -DE/DX = 0.0 ! ! A43 A(12,13,14) 110.9406 -DE/DX = 0.0 ! ! A44 A(12,13,15) 110.9436 -DE/DX = 0.0 ! ! A45 A(12,13,16) 109.7741 -DE/DX = 0.0 ! ! A46 A(14,13,15) 107.9198 -DE/DX = 0.0 ! ! A47 A(14,13,16) 108.5603 -DE/DX = 0.0 ! ! A48 A(15,13,16) 108.6276 -DE/DX = 0.0 ! ! A49 A(12,17,18) 111.9381 -DE/DX = 0.0 ! ! A50 A(12,17,20) 125.7842 -DE/DX = 0.0 ! ! A51 A(18,17,20) 122.2691 -DE/DX = 0.0 ! ! A52 A(17,18,19) 106.8147 -DE/DX = 0.0 ! ! A53 A(2,26,27) 111.7199 -DE/DX = 0.0 ! ! A54 A(2,26,28) 110.8396 -DE/DX = 0.0 ! ! A55 A(2,26,29) 110.8461 -DE/DX = 0.0 ! ! A56 A(27,26,28) 107.8177 -DE/DX = 0.0 ! ! A57 A(27,26,29) 107.8674 -DE/DX = 0.0 ! ! A58 A(28,26,29) 107.5825 -DE/DX = 0.0 ! ! D1 D(31,1,2,3) 178.0472 -DE/DX = 0.0 ! ! D2 D(31,1,2,26) -57.0563 -DE/DX = 0.0 ! ! D3 D(31,1,2,30) 60.994 -DE/DX = 0.0 ! ! D4 D(32,1,2,3) -62.3307 -DE/DX = 0.0 ! ! D5 D(32,1,2,26) 62.5658 -DE/DX = 0.0 ! ! D6 D(32,1,2,30) -179.3839 -DE/DX = 0.0 ! ! D7 D(33,1,2,3) 57.683 -DE/DX = 0.0 ! ! D8 D(33,1,2,26) -177.4206 -DE/DX = 0.0 ! ! D9 D(33,1,2,30) -59.3703 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -172.2417 -DE/DX = 0.0 ! ! D11 D(1,2,3,24) -50.2245 -DE/DX = 0.0 ! ! D12 D(1,2,3,25) 64.9092 -DE/DX = 0.0 ! ! D13 D(26,2,3,4) 63.5025 -DE/DX = 0.0 ! ! D14 D(26,2,3,24) -174.4803 -DE/DX = 0.0 ! ! D15 D(26,2,3,25) -59.3466 -DE/DX = 0.0 ! ! D16 D(30,2,3,4) -54.8531 -DE/DX = 0.0 ! ! D17 D(30,2,3,24) 67.164 -DE/DX = 0.0 ! ! D18 D(30,2,3,25) -177.7023 -DE/DX = 0.0 ! ! D19 D(1,2,26,27) 178.2856 -DE/DX = 0.0 ! ! D20 D(1,2,26,28) -61.4452 -DE/DX = 0.0 ! ! D21 D(1,2,26,29) 57.9489 -DE/DX = 0.0 ! ! D22 D(3,2,26,27) -57.8755 -DE/DX = 0.0 ! ! D23 D(3,2,26,28) 62.3937 -DE/DX = 0.0 ! ! D24 D(3,2,26,29) -178.2123 -DE/DX = 0.0 ! ! D25 D(30,2,26,27) 60.1969 -DE/DX = 0.0 ! ! D26 D(30,2,26,28) -179.5339 -DE/DX = 0.0 ! ! D27 D(30,2,26,29) -60.1399 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 73.6354 -DE/DX = 0.0 ! ! D29 D(2,3,4,9) -106.1518 -DE/DX = 0.0 ! ! D30 D(24,3,4,5) -47.9688 -DE/DX = 0.0 ! ! D31 D(24,3,4,9) 132.2441 -DE/DX = 0.0 ! ! D32 D(25,3,4,5) -163.89 -DE/DX = 0.0 ! ! D33 D(25,3,4,9) 16.3228 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -179.3788 -DE/DX = 0.0 ! ! D35 D(3,4,5,23) 1.1414 -DE/DX = 0.0 ! ! D36 D(9,4,5,6) 0.4166 -DE/DX = 0.0 ! ! D37 D(9,4,5,23) -179.0632 -DE/DX = 0.0 ! ! D38 D(3,4,9,8) 179.2308 -DE/DX = 0.0 ! ! D39 D(3,4,9,10) -1.0529 -DE/DX = 0.0 ! ! D40 D(5,4,9,8) -0.563 -DE/DX = 0.0 ! ! D41 D(5,4,9,10) 179.1534 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 0.1812 -DE/DX = 0.0 ! ! D43 D(4,5,6,22) -179.4861 -DE/DX = 0.0 ! ! D44 D(23,5,6,7) 179.6631 -DE/DX = 0.0 ! ! D45 D(23,5,6,22) -0.0042 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) -0.6325 -DE/DX = 0.0 ! ! D47 D(5,6,7,12) 178.3914 -DE/DX = 0.0 ! ! D48 D(22,6,7,8) 179.0344 -DE/DX = 0.0 ! ! D49 D(22,6,7,12) -1.9416 -DE/DX = 0.0 ! ! D50 D(6,7,8,9) 0.487 -DE/DX = 0.0 ! ! D51 D(6,7,8,11) -178.8225 -DE/DX = 0.0 ! ! D52 D(12,7,8,9) -178.5279 -DE/DX = 0.0 ! ! D53 D(12,7,8,11) 2.1626 -DE/DX = 0.0 ! ! D54 D(6,7,12,13) -113.4285 -DE/DX = 0.0 ! ! D55 D(6,7,12,17) 122.9777 -DE/DX = 0.0 ! ! D56 D(6,7,12,21) 7.2519 -DE/DX = 0.0 ! ! D57 D(8,7,12,13) 65.5643 -DE/DX = 0.0 ! ! D58 D(8,7,12,17) -58.0295 -DE/DX = 0.0 ! ! D59 D(8,7,12,21) -173.7553 -DE/DX = 0.0 ! ! D60 D(7,8,9,4) 0.1136 -DE/DX = 0.0 ! ! D61 D(7,8,9,10) -179.6032 -DE/DX = 0.0 ! ! D62 D(11,8,9,4) 179.4253 -DE/DX = 0.0 ! ! D63 D(11,8,9,10) -0.2915 -DE/DX = 0.0 ! ! D64 D(7,12,13,14) 176.887 -DE/DX = 0.0 ! ! D65 D(7,12,13,15) -63.165 -DE/DX = 0.0 ! ! D66 D(7,12,13,16) 56.9039 -DE/DX = 0.0 ! ! D67 D(17,12,13,14) -60.271 -DE/DX = 0.0 ! ! D68 D(17,12,13,15) 59.677 -DE/DX = 0.0 ! ! D69 D(17,12,13,16) 179.7459 -DE/DX = 0.0 ! ! D70 D(21,12,13,14) 57.3248 -DE/DX = 0.0 ! ! D71 D(21,12,13,15) 177.2727 -DE/DX = 0.0 ! ! D72 D(21,12,13,16) -62.6584 -DE/DX = 0.0 ! ! D73 D(7,12,17,18) -87.6551 -DE/DX = 0.0 ! ! D74 D(7,12,17,20) 91.2944 -DE/DX = 0.0 ! ! D75 D(13,12,17,18) 147.6767 -DE/DX = 0.0 ! ! D76 D(13,12,17,20) -33.3738 -DE/DX = 0.0 ! ! D77 D(21,12,17,18) 28.497 -DE/DX = 0.0 ! ! D78 D(21,12,17,20) -152.5535 -DE/DX = 0.0 ! ! D79 D(12,17,18,19) 177.0159 -DE/DX = 0.0 ! ! D80 D(20,17,18,19) -1.9762 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136202 -0.181183 0.104354 2 6 0 -0.065907 0.207511 1.584783 3 6 0 1.199324 -0.396212 2.237660 4 6 0 1.279537 -0.233183 3.737543 5 6 0 0.471956 -0.995237 4.584489 6 6 0 0.530482 -0.842280 5.964498 7 6 0 1.397176 0.082078 6.547057 8 6 0 2.213910 0.839953 5.707401 9 6 0 2.153822 0.681157 4.327525 10 1 0 2.804253 1.278169 3.697283 11 1 0 2.911133 1.552520 6.132977 12 6 0 1.426498 0.267057 8.060813 13 6 0 0.921920 1.649641 8.495455 14 1 0 0.902488 1.733534 9.584165 15 1 0 1.567016 2.438606 8.109864 16 1 0 -0.088711 1.809576 8.116723 17 6 0 2.837257 0.023343 8.572152 18 8 0 3.056649 -1.284922 8.848352 19 1 0 3.984995 -1.362566 9.120467 20 8 0 3.691578 0.862115 8.709987 21 1 0 0.792635 -0.506122 8.499110 22 1 0 -0.103226 -1.454510 6.597114 23 1 0 -0.208645 -1.726782 4.161208 24 1 0 1.235388 -1.463073 1.992716 25 1 0 2.082675 0.056886 1.775300 26 6 0 -0.134829 1.727787 1.757377 27 1 0 -0.115907 2.016096 2.809979 28 1 0 0.711054 2.214864 1.261339 29 1 0 -1.051225 2.128110 1.316480 30 1 0 -0.935925 -0.228636 2.090382 31 1 0 -1.043418 0.209614 -0.363240 32 1 0 0.719436 0.221978 -0.446680 33 1 0 -0.133314 -1.266650 -0.025343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532218 0.000000 3 C 2.526036 1.546460 0.000000 4 C 3.899626 2.576588 1.510848 0.000000 5 C 4.593925 3.276299 2.528933 1.396507 0.000000 6 C 5.934880 4.543087 3.812564 2.427222 1.389692 7 C 6.627893 5.174989 4.340370 2.829593 2.422460 8 C 6.161159 4.753265 3.820549 2.430023 2.768259 9 C 4.880882 3.560081 2.537583 1.395876 2.388515 10 H 4.866736 3.721127 2.740410 2.147222 3.375666 11 H 6.973970 5.599811 4.679887 3.404253 3.852073 12 C 8.120849 6.646035 5.865206 4.354595 3.819603 13 C 8.653445 7.128319 6.589573 5.129390 4.742732 14 H 9.726861 8.201015 7.654741 6.180059 5.712119 15 H 8.593743 7.086671 6.531016 5.132084 5.041696 16 H 8.256115 6.725576 6.409986 5.022169 4.545108 17 C 8.977020 7.568725 6.556267 5.085837 4.746958 18 O 9.373902 8.045940 6.923923 5.512227 4.994505 19 H 9.983497 8.698360 7.487779 6.129508 5.749040 20 O 9.476143 8.081815 7.048811 5.634076 5.552968 21 H 8.452233 7.003876 6.275606 4.794172 3.958070 22 H 6.616523 5.280830 4.671346 3.403060 2.142994 23 H 4.341910 3.224876 2.729987 2.150585 1.085146 24 H 2.662782 2.156531 1.095213 2.135182 2.742077 25 H 2.787857 2.162264 1.095164 2.139993 3.404838 26 C 2.525203 1.531593 2.553822 3.125203 3.971853 27 H 3.485521 2.185083 2.806531 2.804799 3.544376 28 H 2.792400 2.176638 2.830076 3.528129 4.626580 29 H 2.763937 2.175210 3.505103 4.107274 4.770248 30 H 2.141522 1.096716 2.146872 2.760694 2.964857 31 H 1.092889 2.179524 3.487348 4.733774 5.313008 32 H 1.094667 2.178030 2.796093 4.246011 5.182232 33 H 1.093192 2.184078 2.766725 4.150122 4.657313 6 7 8 9 10 6 C 0.000000 7 C 1.394623 0.000000 8 C 2.393728 1.395152 0.000000 9 C 2.763290 2.420275 1.390283 0.000000 10 H 3.847935 3.395838 2.140354 1.084753 0.000000 11 H 3.380969 2.150750 1.083968 2.143000 2.453425 12 C 2.535352 1.525298 2.546915 3.825954 4.686252 13 C 3.573323 2.545462 3.177747 4.452773 5.167555 14 H 4.458161 3.492284 4.188987 5.505052 6.203181 15 H 4.054776 2.832743 2.957361 4.211776 4.727393 16 H 3.470997 2.766941 3.470888 4.545361 5.308775 17 C 3.587531 2.485617 3.043388 4.349329 5.033888 18 O 3.859283 3.149365 3.884698 5.011830 5.759050 19 H 4.707919 3.925079 4.431349 5.522888 6.146426 20 O 4.520531 3.248231 3.346568 4.647947 5.107607 21 H 2.570211 2.126490 3.409630 4.545831 5.503439 22 H 1.084719 2.148212 3.380129 3.847906 4.932544 23 H 2.140212 3.397486 3.853260 3.377437 4.280480 24 H 4.081339 4.812036 4.478875 3.300391 3.589052 25 H 4.557102 4.820810 4.011463 2.628427 2.388771 26 C 4.974711 5.291165 4.680547 3.597085 3.550154 27 H 4.305708 4.471643 3.899540 3.039191 3.139933 28 H 5.612346 5.740936 4.890442 3.719588 3.345549 29 H 5.738387 6.126977 5.621445 4.629513 4.610351 30 H 4.187562 5.040025 4.913875 3.921616 4.340682 31 H 6.604840 7.329732 6.918107 5.696313 5.695106 32 H 6.501657 7.027892 6.363023 5.006131 4.757565 33 H 6.041432 6.881708 6.543057 5.288894 5.381760 11 12 13 14 15 11 H 0.000000 12 C 2.751929 0.000000 13 C 3.089936 1.534618 0.000000 14 H 3.997264 2.178473 1.092110 0.000000 15 H 2.549487 2.176643 1.089630 1.764168 0.000000 16 H 3.605606 2.162950 1.091051 1.772468 1.771202 17 C 2.879829 1.520232 2.513811 2.773492 2.767800 18 O 3.930079 2.384586 3.645993 3.780596 4.077871 19 H 4.309989 3.213167 4.341251 4.393484 4.617017 20 O 2.779701 2.430249 2.887426 3.050014 2.712791 21 H 3.784789 1.091646 2.159639 2.491078 3.069625 22 H 4.282991 2.728784 3.780262 4.483030 4.498274 23 H 4.937075 4.675041 5.609288 6.528159 6.007937 24 H 5.389219 6.312818 7.216153 8.243738 7.263097 25 H 4.681091 6.323165 7.003192 8.073559 6.787134 26 C 5.334274 6.656184 6.820889 7.895231 6.614804 27 H 4.518870 5.745381 5.791028 6.856133 5.576695 28 H 5.386269 7.109055 7.259227 8.338930 6.905434 29 H 6.263404 7.422174 7.460557 8.504546 7.287089 30 H 5.857896 6.439938 6.928526 7.961573 7.043653 31 H 7.722869 8.778864 9.187639 10.249866 9.142005 32 H 7.061569 8.536944 9.057649 10.145746 8.879543 33 H 7.425717 8.376824 9.067649 10.120110 9.099540 16 17 18 19 20 16 H 0.000000 17 C 3.458227 0.000000 18 O 4.472638 1.354982 0.000000 19 H 5.259760 1.881142 0.970516 0.000000 20 O 3.942110 1.205156 2.243223 2.281182 0.000000 21 H 2.507080 2.113326 2.419558 3.363145 3.212540 22 H 3.600512 3.838133 3.883509 4.805134 4.922552 23 H 5.307195 5.638873 5.729459 6.504884 6.527290 24 H 7.068730 6.932849 7.095666 7.640371 7.520712 25 H 6.928238 6.838693 7.264788 7.719141 7.164276 26 C 6.360040 7.627554 8.339297 8.985451 7.983080 27 H 5.310830 6.774576 7.577848 8.249546 7.116088 28 H 6.913767 7.922846 8.678311 9.234857 8.136081 29 H 6.875406 8.496771 9.233229 9.922225 8.874732 30 H 6.417855 7.504248 7.920009 8.655827 8.150011 31 H 8.682230 9.743488 10.193018 10.848842 10.255213 32 H 8.746739 9.266281 9.702110 10.232544 9.648210 33 H 8.703930 9.187235 9.429669 10.030728 9.770743 21 22 23 24 25 21 H 0.000000 22 H 2.306425 0.000000 23 H 4.616272 2.453342 0.000000 24 H 6.591278 4.795044 2.618612 0.000000 25 H 6.869556 5.505667 3.758214 1.753693 0.000000 26 C 7.162507 5.792329 4.209263 3.480584 2.776608 27 H 6.289136 5.136892 3.980396 3.820803 3.121350 28 H 7.732770 6.526703 4.979122 3.786431 2.608135 29 H 7.869509 6.451276 4.864423 4.310741 3.784417 30 H 6.643546 4.744132 2.657385 2.499594 3.048400 31 H 9.078800 7.218019 4.991703 3.679859 3.790664 32 H 8.975670 7.287141 5.088382 3.009362 2.612062 33 H 8.608256 6.625189 4.212434 2.446321 3.147168 26 27 28 29 30 26 C 0.000000 27 H 1.091537 0.000000 28 H 1.094904 1.766822 0.000000 29 H 1.092900 1.765759 1.765274 0.000000 30 H 2.140149 2.495811 3.061134 2.483238 0.000000 31 H 2.761775 3.767357 3.120651 2.549931 2.494771 32 H 2.802694 3.810839 2.624690 3.142819 3.062672 33 H 3.484931 4.337716 3.806500 3.763966 2.489568 31 32 33 31 H 0.000000 32 H 1.764871 0.000000 33 H 1.766867 1.766556 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 5.330295 -0.414915 0.017949 2 6 0 3.900120 0.065557 -0.249333 3 6 0 2.891464 -0.772512 0.570296 4 6 0 1.438668 -0.510917 0.248402 5 6 0 0.872857 -0.980588 -0.938821 6 6 0 -0.459181 -0.733317 -1.248299 7 6 0 -1.272707 -0.003407 -0.382055 8 6 0 -0.716638 0.460595 0.810396 9 6 0 0.615720 0.208073 1.116895 10 1 0 1.021899 0.574439 2.053636 11 1 0 -1.330193 1.014230 1.511839 12 6 0 -2.723186 0.292950 -0.749231 13 6 0 -2.977773 1.787807 -0.985112 14 1 0 -4.008921 1.963340 -1.299163 15 1 0 -2.802193 2.361123 -0.075291 16 1 0 -2.309666 2.157556 -1.764414 17 6 0 -3.639383 -0.244387 0.338408 18 8 0 -3.975332 -1.539308 0.123243 19 1 0 -4.516499 -1.818262 0.879037 20 8 0 -4.025783 0.369183 1.301023 21 1 0 -2.952321 -0.263507 -1.660024 22 1 0 -0.872765 -1.118270 -2.174245 23 1 0 1.479096 -1.556427 -1.630505 24 1 0 3.108856 -1.832413 0.400466 25 1 0 3.066354 -0.588167 1.635572 26 6 0 3.763794 1.565646 0.028022 27 1 0 2.756397 1.926382 -0.187557 28 1 0 3.982298 1.789186 1.077355 29 1 0 4.463709 2.139585 -0.584468 30 1 0 3.680065 -0.102095 -1.310584 31 1 0 6.052821 0.145379 -0.580744 32 1 0 5.597849 -0.279376 1.070726 33 1 0 5.447838 -1.475207 -0.220864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5817856 0.2405956 0.2353307 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17840 -19.12116 -10.31045 -10.20136 -10.18887 Alpha occ. eigenvalues -- -10.18255 -10.17815 -10.17759 -10.17491 -10.17487 Alpha occ. eigenvalues -- -10.17404 -10.17230 -10.16854 -10.15946 -10.15606 Alpha occ. eigenvalues -- -1.11836 -1.02928 -0.87252 -0.82632 -0.80206 Alpha occ. eigenvalues -- -0.75261 -0.74927 -0.68913 -0.68682 -0.67512 Alpha occ. eigenvalues -- -0.61929 -0.60782 -0.57770 -0.56429 -0.51883 Alpha occ. eigenvalues -- -0.50764 -0.49232 -0.48029 -0.46353 -0.45452 Alpha occ. eigenvalues -- -0.44882 -0.44278 -0.43353 -0.42570 -0.42163 Alpha occ. eigenvalues -- -0.41380 -0.39423 -0.38839 -0.38372 -0.37310 Alpha occ. eigenvalues -- -0.36808 -0.36599 -0.35338 -0.34476 -0.33569 Alpha occ. eigenvalues -- -0.33414 -0.33036 -0.32683 -0.29023 -0.26027 Alpha occ. eigenvalues -- -0.24574 Alpha virt. eigenvalues -- -0.02632 -0.02071 -0.00400 0.00267 0.00368 Alpha virt. eigenvalues -- 0.01177 0.01568 0.02213 0.02734 0.03252 Alpha virt. eigenvalues -- 0.03975 0.04588 0.05154 0.05332 0.05796 Alpha virt. eigenvalues -- 0.06541 0.06742 0.07248 0.07351 0.08074 Alpha virt. eigenvalues -- 0.08603 0.09339 0.09709 0.09864 0.10089 Alpha virt. eigenvalues -- 0.10417 0.10847 0.11529 0.11668 0.11999 Alpha virt. eigenvalues -- 0.13103 0.13325 0.14034 0.14543 0.14735 Alpha virt. eigenvalues -- 0.14958 0.15744 0.15936 0.16140 0.16541 Alpha virt. eigenvalues -- 0.17307 0.17469 0.18118 0.18300 0.18378 Alpha virt. eigenvalues -- 0.19273 0.19678 0.20108 0.20184 0.20681 Alpha virt. eigenvalues -- 0.21109 0.21304 0.21671 0.21782 0.22245 Alpha virt. eigenvalues -- 0.22483 0.22659 0.22966 0.23630 0.23985 Alpha virt. eigenvalues -- 0.24416 0.24465 0.24848 0.24937 0.26041 Alpha virt. eigenvalues -- 0.26354 0.26755 0.27020 0.27185 0.27957 Alpha virt. eigenvalues -- 0.28139 0.28233 0.28730 0.29658 0.29913 Alpha virt. eigenvalues -- 0.30445 0.30695 0.31392 0.31734 0.32844 Alpha virt. eigenvalues -- 0.33098 0.33819 0.34032 0.34475 0.35118 Alpha virt. eigenvalues -- 0.35924 0.36660 0.37108 0.38271 0.38880 Alpha virt. eigenvalues -- 0.39165 0.40718 0.42196 0.43081 0.43605 Alpha virt. eigenvalues -- 0.44403 0.45490 0.45740 0.47107 0.47487 Alpha virt. eigenvalues -- 0.49245 0.49785 0.50179 0.50965 0.51243 Alpha virt. eigenvalues -- 0.52114 0.52475 0.53048 0.53666 0.53798 Alpha virt. eigenvalues -- 0.54133 0.55586 0.55627 0.56931 0.57149 Alpha virt. eigenvalues -- 0.57864 0.58281 0.59236 0.59720 0.60597 Alpha virt. eigenvalues -- 0.61560 0.61734 0.62513 0.62733 0.64165 Alpha virt. eigenvalues -- 0.64408 0.64747 0.65320 0.65805 0.66180 Alpha virt. eigenvalues -- 0.66403 0.66870 0.67415 0.68022 0.68798 Alpha virt. eigenvalues -- 0.69140 0.69519 0.70718 0.70912 0.71392 Alpha virt. eigenvalues -- 0.71424 0.72915 0.73101 0.73597 0.74434 Alpha virt. eigenvalues -- 0.74906 0.75809 0.76840 0.77383 0.77640 Alpha virt. eigenvalues -- 0.78156 0.79052 0.79378 0.81131 0.82123 Alpha virt. eigenvalues -- 0.82393 0.82879 0.83718 0.84501 0.85691 Alpha virt. eigenvalues -- 0.86805 0.87040 0.87804 0.88943 0.89812 Alpha virt. eigenvalues -- 0.91268 0.91989 0.92460 0.93694 0.95400 Alpha virt. eigenvalues -- 0.96817 0.98397 1.00130 1.00278 1.01991 Alpha virt. eigenvalues -- 1.02895 1.03317 1.05156 1.06137 1.06522 Alpha virt. eigenvalues -- 1.07198 1.07826 1.08029 1.10207 1.11776 Alpha virt. eigenvalues -- 1.12179 1.13455 1.14076 1.15683 1.17225 Alpha virt. eigenvalues -- 1.17807 1.18341 1.20111 1.20833 1.21878 Alpha virt. eigenvalues -- 1.22566 1.22697 1.23217 1.24349 1.24849 Alpha virt. eigenvalues -- 1.25479 1.27068 1.29373 1.29568 1.29971 Alpha virt. eigenvalues -- 1.30855 1.31694 1.32594 1.33298 1.34686 Alpha virt. eigenvalues -- 1.36108 1.36910 1.37779 1.38060 1.38108 Alpha virt. eigenvalues -- 1.39685 1.40831 1.41610 1.42750 1.44148 Alpha virt. eigenvalues -- 1.45678 1.46815 1.47171 1.49653 1.50289 Alpha virt. eigenvalues -- 1.51104 1.51878 1.52751 1.54228 1.54820 Alpha virt. eigenvalues -- 1.57292 1.58875 1.60654 1.61250 1.65160 Alpha virt. eigenvalues -- 1.66296 1.67591 1.69438 1.70344 1.72425 Alpha virt. eigenvalues -- 1.73882 1.75344 1.76494 1.78192 1.78493 Alpha virt. eigenvalues -- 1.79283 1.80261 1.83065 1.84015 1.84904 Alpha virt. eigenvalues -- 1.86530 1.89239 1.90570 1.90983 1.93272 Alpha virt. eigenvalues -- 1.94033 1.95496 1.98040 1.98411 2.01006 Alpha virt. eigenvalues -- 2.02897 2.04481 2.07656 2.08747 2.09577 Alpha virt. eigenvalues -- 2.12828 2.14444 2.15536 2.19546 2.19750 Alpha virt. eigenvalues -- 2.21618 2.23069 2.24644 2.25874 2.28580 Alpha virt. eigenvalues -- 2.29615 2.31161 2.31749 2.32704 2.34047 Alpha virt. eigenvalues -- 2.34442 2.37416 2.38281 2.38776 2.39546 Alpha virt. eigenvalues -- 2.39690 2.40411 2.41314 2.41946 2.44753 Alpha virt. eigenvalues -- 2.45793 2.47822 2.50870 2.51496 2.54760 Alpha virt. eigenvalues -- 2.55883 2.56807 2.58216 2.63811 2.65126 Alpha virt. eigenvalues -- 2.66085 2.66766 2.69560 2.70067 2.71776 Alpha virt. eigenvalues -- 2.72131 2.74822 2.76303 2.76894 2.77208 Alpha virt. eigenvalues -- 2.79440 2.79905 2.83292 2.84429 2.85682 Alpha virt. eigenvalues -- 2.88451 2.88583 2.89559 2.90481 2.91433 Alpha virt. eigenvalues -- 2.93063 2.94770 2.95900 2.98732 2.99897 Alpha virt. eigenvalues -- 3.02104 3.03766 3.06180 3.07543 3.09688 Alpha virt. eigenvalues -- 3.12275 3.13397 3.15665 3.17671 3.18977 Alpha virt. eigenvalues -- 3.21548 3.23200 3.24615 3.26778 3.28792 Alpha virt. eigenvalues -- 3.29241 3.30230 3.31078 3.32132 3.32380 Alpha virt. eigenvalues -- 3.32951 3.34651 3.36141 3.36505 3.38138 Alpha virt. eigenvalues -- 3.39480 3.40752 3.41341 3.43235 3.44224 Alpha virt. eigenvalues -- 3.45650 3.47347 3.49411 3.49958 3.50924 Alpha virt. eigenvalues -- 3.51471 3.52664 3.53247 3.54474 3.54918 Alpha virt. eigenvalues -- 3.55959 3.57299 3.57831 3.58624 3.60335 Alpha virt. eigenvalues -- 3.62213 3.62846 3.63553 3.64556 3.64994 Alpha virt. eigenvalues -- 3.66236 3.66571 3.69002 3.69578 3.70235 Alpha virt. eigenvalues -- 3.71412 3.74098 3.74306 3.75323 3.77222 Alpha virt. eigenvalues -- 3.77964 3.80067 3.82213 3.83156 3.83954 Alpha virt. eigenvalues -- 3.85538 3.87491 3.88052 3.88981 3.90093 Alpha virt. eigenvalues -- 3.92900 3.93399 3.95855 3.98054 4.01257 Alpha virt. eigenvalues -- 4.06399 4.10567 4.12308 4.12734 4.20622 Alpha virt. eigenvalues -- 4.21945 4.24329 4.24935 4.25554 4.26072 Alpha virt. eigenvalues -- 4.28124 4.28611 4.33195 4.35779 4.37507 Alpha virt. eigenvalues -- 4.38598 4.48858 4.50569 4.52692 4.56526 Alpha virt. eigenvalues -- 4.66898 4.70246 4.83346 4.93374 5.01550 Alpha virt. eigenvalues -- 5.10233 5.25226 5.31514 5.50204 5.78096 Alpha virt. eigenvalues -- 6.12926 6.76477 6.83760 6.85906 6.97261 Alpha virt. eigenvalues -- 7.01194 7.09777 7.13702 7.22414 7.30325 Alpha virt. eigenvalues -- 7.37416 23.68614 23.84928 23.91083 23.99057 Alpha virt. eigenvalues -- 24.01245 24.03764 24.04032 24.04549 24.08199 Alpha virt. eigenvalues -- 24.13398 24.15261 24.17594 24.21350 49.95872 Alpha virt. eigenvalues -- 50.03336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462233 0.008011 0.492680 -0.375959 0.079189 0.029223 2 C 0.008011 5.397210 -0.572584 0.316651 -0.276057 0.096593 3 C 0.492680 -0.572584 9.462688 -2.590223 0.550637 0.260059 4 C -0.375959 0.316651 -2.590223 8.136536 -0.845583 0.257538 5 C 0.079189 -0.276057 0.550637 -0.845583 8.851557 -1.398486 6 C 0.029223 0.096593 0.260059 0.257538 -1.398486 7.793073 7 C -0.019152 -0.038658 -0.484502 -0.449754 -0.184110 -0.773199 8 C 0.004975 0.132438 0.094550 0.982816 -2.337557 0.898414 9 C -0.097352 0.161952 -0.819295 -0.267001 0.947644 -1.492027 10 H -0.000053 0.001643 -0.031299 -0.067749 0.031755 -0.005120 11 H -0.000064 -0.000411 -0.001578 0.027595 -0.003513 0.029922 12 C -0.003366 -0.004955 -0.098162 -0.268477 0.538515 0.353643 13 C 0.000363 0.003254 0.011077 0.061316 -0.169233 -0.064299 14 H 0.000000 -0.000007 -0.000072 -0.001477 0.003813 0.010065 15 H -0.000001 -0.000076 0.000654 0.004228 0.000542 -0.004581 16 H 0.000001 0.000003 -0.000400 -0.001908 -0.000495 0.007519 17 C -0.000390 -0.004212 -0.035826 -0.084592 0.145668 0.021756 18 O -0.000003 -0.000096 -0.003137 -0.010536 0.016703 -0.003674 19 H 0.000000 -0.000014 -0.000063 -0.002411 0.004958 -0.000202 20 O 0.000002 0.000076 0.001251 0.011698 -0.004258 -0.021435 21 H -0.000004 -0.000095 -0.001047 -0.007520 0.051871 0.056862 22 H 0.000011 0.000061 0.001677 0.020450 -0.000157 0.402896 23 H -0.003760 -0.008296 -0.036687 -0.018762 0.423814 -0.092981 24 H 0.008205 -0.034912 0.477927 -0.138586 -0.014077 0.009917 25 H 0.014333 -0.108015 0.667041 -0.242773 0.039207 -0.007406 26 C -0.195524 0.208843 -0.255574 0.199028 0.028347 -0.066319 27 H 0.005827 -0.014267 -0.048752 0.015593 0.000886 -0.002431 28 H 0.000885 -0.039881 -0.010081 0.004489 -0.003088 0.002446 29 H -0.016613 -0.044718 0.021042 0.005458 0.003516 -0.000081 30 H -0.028835 0.389085 -0.019528 -0.008707 -0.003197 -0.006995 31 H 0.396966 -0.036728 0.003287 0.020151 -0.001485 -0.000492 32 H 0.407897 -0.005877 -0.017377 -0.010101 -0.001740 -0.000157 33 H 0.429638 -0.056263 0.016343 -0.025170 0.006357 0.000111 7 8 9 10 11 12 1 C -0.019152 0.004975 -0.097352 -0.000053 -0.000064 -0.003366 2 C -0.038658 0.132438 0.161952 0.001643 -0.000411 -0.004955 3 C -0.484502 0.094550 -0.819295 -0.031299 -0.001578 -0.098162 4 C -0.449754 0.982816 -0.267001 -0.067749 0.027595 -0.268477 5 C -0.184110 -2.337557 0.947644 0.031755 -0.003513 0.538515 6 C -0.773199 0.898414 -1.492027 -0.005120 0.029922 0.353643 7 C 8.491089 -0.158836 0.526836 0.051717 -0.075055 -1.599880 8 C -0.158836 9.352214 -1.803621 -0.032971 0.413871 -0.865244 9 C 0.526836 -1.803621 8.629648 0.382835 -0.061632 0.262676 10 H 0.051717 -0.032971 0.382835 0.586575 -0.005330 0.000233 11 H -0.075055 0.413871 -0.061632 -0.005330 0.543643 0.031020 12 C -1.599880 -0.865244 0.262676 0.000233 0.031020 7.207909 13 C 0.071843 0.228789 -0.065767 0.000257 -0.014353 0.055181 14 H 0.014996 -0.011926 0.000151 -0.000002 -0.000254 0.000753 15 H -0.028524 0.026756 0.020895 0.000030 0.000941 -0.069595 16 H -0.036271 -0.001915 -0.005339 0.000003 0.000152 -0.009516 17 C 0.015511 -0.325456 0.038103 0.000790 0.003129 0.034667 18 O 0.063447 -0.061012 -0.014502 0.000008 0.000024 0.023897 19 H -0.020838 -0.010388 0.009259 0.000001 0.000018 -0.006011 20 O -0.064612 0.025811 0.040536 0.000011 -0.003155 0.024371 21 H -0.120282 -0.042783 0.001438 0.000031 -0.000193 0.390890 22 H -0.087827 0.008755 -0.006826 0.000114 -0.000434 -0.008957 23 H 0.031848 -0.021281 0.052317 -0.000477 0.000101 0.003839 24 H -0.002651 0.007702 0.007465 0.000067 0.000023 -0.000035 25 H -0.002314 0.001305 -0.025281 0.005700 -0.000058 -0.000189 26 C 0.045808 -0.068938 0.083678 -0.001919 0.000276 0.007195 27 H 0.001758 0.001333 0.016450 -0.000336 -0.000007 -0.000256 28 H -0.000808 0.001759 -0.008952 0.000068 -0.000002 0.000102 29 H 0.000259 -0.002757 -0.002046 0.000012 0.000000 -0.000041 30 H 0.003081 -0.001175 0.008902 0.000092 -0.000001 0.000515 31 H 0.000432 -0.000013 0.002823 0.000005 0.000000 0.000017 32 H -0.000154 -0.000452 0.001095 0.000023 0.000000 -0.000002 33 H -0.000400 0.000450 -0.004214 0.000002 0.000000 -0.000006 13 14 15 16 17 18 1 C 0.000363 0.000000 -0.000001 0.000001 -0.000390 -0.000003 2 C 0.003254 -0.000007 -0.000076 0.000003 -0.004212 -0.000096 3 C 0.011077 -0.000072 0.000654 -0.000400 -0.035826 -0.003137 4 C 0.061316 -0.001477 0.004228 -0.001908 -0.084592 -0.010536 5 C -0.169233 0.003813 0.000542 -0.000495 0.145668 0.016703 6 C -0.064299 0.010065 -0.004581 0.007519 0.021756 -0.003674 7 C 0.071843 0.014996 -0.028524 -0.036271 0.015511 0.063447 8 C 0.228789 -0.011926 0.026756 -0.001915 -0.325456 -0.061012 9 C -0.065767 0.000151 0.020895 -0.005339 0.038103 -0.014502 10 H 0.000257 -0.000002 0.000030 0.000003 0.000790 0.000008 11 H -0.014353 -0.000254 0.000941 0.000152 0.003129 0.000024 12 C 0.055181 0.000753 -0.069595 -0.009516 0.034667 0.023897 13 C 5.533930 0.386558 0.428999 0.406723 -0.288844 0.006440 14 H 0.386558 0.558301 -0.028549 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0.000172 14 H -0.000039 -0.003986 -0.006374 -0.000117 -0.000001 0.000000 15 H 0.000056 -0.006594 0.007660 0.000058 0.000000 0.000000 16 H 0.000047 0.000364 -0.005191 0.000247 0.000005 0.000000 17 C 0.019198 0.412927 0.016182 0.000959 0.000129 -0.000306 18 O 0.240684 -0.113045 -0.012138 -0.000043 -0.000018 -0.000002 19 H 0.445241 0.022649 0.001407 0.000016 0.000000 0.000000 20 O 0.022649 8.119454 0.000445 -0.000013 -0.000002 0.000000 21 H 0.001407 0.000445 0.623191 0.007505 -0.000099 0.000000 22 H 0.000016 -0.000013 0.007505 0.590071 -0.006423 -0.000034 23 H 0.000000 -0.000002 -0.000099 -0.006423 0.586661 0.002643 24 H 0.000000 0.000000 0.000000 -0.000034 0.002643 0.595721 25 H 0.000000 0.000002 0.000000 0.000027 -0.000179 -0.036170 26 C 0.000002 -0.000023 0.000047 0.000001 0.004044 0.003043 27 H 0.000000 0.000000 0.000000 -0.000002 -0.000035 0.000092 28 H 0.000000 0.000000 0.000000 0.000000 0.000005 -0.000078 29 H 0.000000 0.000000 0.000000 0.000000 -0.000003 -0.000327 30 H 0.000000 0.000000 0.000000 0.000030 0.001267 -0.007713 31 H 0.000000 0.000000 0.000000 0.000000 0.000025 -0.000026 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000111 33 H 0.000000 0.000000 0.000000 0.000000 0.000061 0.003798 25 26 27 28 29 30 1 C 0.014333 -0.195524 0.005827 0.000885 -0.016613 -0.028835 2 C -0.108015 0.208843 -0.014267 -0.039881 -0.044718 0.389085 3 C 0.667041 -0.255574 -0.048752 -0.010081 0.021042 -0.019528 4 C -0.242773 0.199028 0.015593 0.004489 0.005458 -0.008707 5 C 0.039207 0.028347 0.000886 -0.003088 0.003516 -0.003197 6 C -0.007406 -0.066319 -0.002431 0.002446 -0.000081 -0.006995 7 C -0.002314 0.045808 0.001758 -0.000808 0.000259 0.003081 8 C 0.001305 -0.068938 0.001333 0.001759 -0.002757 -0.001175 9 C -0.025281 0.083678 0.016450 -0.008952 -0.002046 0.008902 10 H 0.005700 -0.001919 -0.000336 0.000068 0.000012 0.000092 11 H -0.000058 0.000276 -0.000007 -0.000002 0.000000 -0.000001 12 C -0.000189 0.007195 -0.000256 0.000102 -0.000041 0.000515 13 C -0.000023 -0.001961 -0.000067 0.000005 -0.000003 -0.000082 14 H 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000036 -0.000001 0.000000 0.000000 0.000000 16 H 0.000000 -0.000012 0.000003 0.000000 0.000000 0.000000 17 C 0.000006 0.001373 0.000008 -0.000010 0.000006 0.000021 18 O 0.000000 0.000016 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 20 O 0.000002 -0.000023 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000047 0.000000 0.000000 0.000000 0.000000 22 H 0.000027 0.000001 -0.000002 0.000000 0.000000 0.000030 23 H -0.000179 0.004044 -0.000035 0.000005 -0.000003 0.001267 24 H -0.036170 0.003043 0.000092 -0.000078 -0.000327 -0.007713 25 H 0.568636 -0.006386 0.000402 0.002302 -0.000110 0.008996 26 C -0.006386 5.346523 0.408352 0.420150 0.411323 -0.037425 27 H 0.000402 0.408352 0.546902 -0.030858 -0.026383 -0.004563 28 H 0.002302 0.420150 -0.030858 0.566134 -0.032281 0.008545 29 H -0.000110 0.411323 -0.026383 -0.032281 0.573896 -0.006633 30 H 0.008996 -0.037425 -0.004563 0.008545 -0.006633 0.650171 31 H -0.000244 -0.008382 0.000044 -0.000507 0.003276 -0.006925 32 H 0.004098 -0.006854 -0.000163 0.003868 -0.000450 0.008780 33 H -0.000578 0.009380 -0.000376 -0.000265 0.000105 -0.006987 31 32 33 1 C 0.396966 0.407897 0.429638 2 C -0.036728 -0.005877 -0.056263 3 C 0.003287 -0.017377 0.016343 4 C 0.020151 -0.010101 -0.025170 5 C -0.001485 -0.001740 0.006357 6 C -0.000492 -0.000157 0.000111 7 C 0.000432 -0.000154 -0.000400 8 C -0.000013 -0.000452 0.000450 9 C 0.002823 0.001095 -0.004214 10 H 0.000005 0.000023 0.000002 11 H 0.000000 0.000000 0.000000 12 C 0.000017 -0.000002 -0.000006 13 C -0.000001 -0.000001 0.000001 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 C 0.000001 0.000001 0.000000 18 O 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000025 0.000000 0.000061 24 H -0.000026 -0.000111 0.003798 25 H -0.000244 0.004098 -0.000578 26 C -0.008382 -0.006854 0.009380 27 H 0.000044 -0.000163 -0.000376 28 H -0.000507 0.003868 -0.000265 29 H 0.003276 -0.000450 0.000105 30 H -0.006925 0.008780 -0.006987 31 H 0.569938 -0.032305 -0.027237 32 H -0.032305 0.565115 -0.033140 33 H -0.027237 -0.033140 0.572449 Mulliken charges: 1 1 C -0.599360 2 C 0.530303 3 C -1.034728 4 C 1.353740 5 C -0.481944 6 C -0.290152 7 C 0.829203 8 C -0.435615 9 C -0.520846 10 H 0.083284 11 H 0.115322 12 C -0.000728 13 C -0.526185 14 H 0.129378 15 H 0.154248 16 H 0.125291 17 C 0.359444 18 O -0.385931 19 H 0.298886 20 O -0.435152 21 H 0.090716 22 H 0.079867 23 H 0.082128 24 H 0.118253 25 H 0.117673 26 C -0.528157 27 H 0.130848 28 H 0.116055 29 H 0.113553 30 H 0.059279 31 H 0.117380 32 H 0.118008 33 H 0.115940 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.248032 2 C 0.589582 3 C -0.798802 4 C 1.353740 5 C -0.399817 6 C -0.210285 7 C 0.829203 8 C -0.320292 9 C -0.437562 12 C 0.089987 13 C -0.117268 17 C 0.359444 18 O -0.087044 20 O -0.435152 26 C -0.167702 Electronic spatial extent (au): = 4831.5930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0877 Y= -0.7766 Z= -1.2087 Tot= 1.8020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.1648 YY= -92.5669 ZZ= -90.9614 XY= 3.6466 XZ= 4.4120 YZ= -1.4746 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3996 YY= -1.0025 ZZ= 0.6030 XY= 3.6466 XZ= 4.4120 YZ= -1.4746 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.7115 YYY= -7.8775 ZZZ= 0.5125 XYY= -17.7886 XXY= -30.7000 XXZ= -14.5701 XZZ= -3.5650 YZZ= -5.7842 YYZ= 4.1642 XYZ= 18.1586 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5394.5756 YYYY= -642.4836 ZZZZ= -492.7165 XXXY= 186.0255 XXXZ= 5.1521 YYYX= 25.8304 YYYZ= -9.3586 ZZZX= 6.3976 ZZZY= 9.4447 XXYY= -964.9469 XXZZ= -997.1038 YYZZ= -180.1890 XXYZ= -81.2724 YYXZ= -37.9528 ZZXY= 27.2151 N-N= 9.658547461964D+02 E-N=-3.460795997885D+03 KE= 6.540897152634D+02 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C13H18O2\CESCHWARZ\03-A ug-2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C13H18O2 \\0,1\C,-0.1362019963,-0.1811826551,0.1043544027\C,-0.0659068543,0.207 5106075,1.5847830042\C,1.1993238107,-0.3962121872,2.237660028\C,1.2795 37131,-0.233182763,3.7375433304\C,0.4719556656,-0.9952374602,4.5844893 155\C,0.530482174,-0.8422799341,5.9644975646\C,1.39717592,0.0820784246 ,6.5470570242\C,2.213909683,0.8399532917,5.707401437\C,2.1538224177,0. 6811573611,4.3275250422\H,2.8042531711,1.2781689084,3.6972826902\H,2.9 111331813,1.5525198142,6.1329766059\C,1.4264977727,0.2670565164,8.0608 131113\C,0.921919935,1.6496411345,8.4954550771\H,0.9024878997,1.733533 7604,9.5841650017\H,1.5670161369,2.4386055235,8.1098639836\H,-0.088711 2375,1.8095764403,8.1167232329\C,2.8372571537,0.0233428109,8.572151979 8\O,3.0566485444,-1.2849224373,8.8483521888\H,3.9849950105,-1.36256641 1,9.1204665922\O,3.6915781504,0.8621146013,8.7099869706\H,0.7926346973 ,-0.5061217409,8.4991096362\H,-0.1032260426,-1.4545101211,6.5971140162 \H,-0.2086447274,-1.7267818836,4.1612076737\H,1.2353877842,-1.46307310 72,1.9927157511\H,2.0826745285,0.0568862317,1.7752999409\C,-0.13482855 55,1.7277868179,1.7573766157\H,-0.1159072872,2.0160963694,2.8099794209 \H,0.7110538473,2.2148641935,1.2613394227\H,-1.0512247329,2.1281100722 ,1.3164799034\H,-0.9359246981,-0.2286359645,2.0903821913\H,-1.04341779 16,0.2096135802,-0.3632401776\H,0.7194364005,0.2219783786,-0.446680224 2\H,-0.1333135524,-1.2666496096,-0.0253428864\\Version=EM64L-G09RevD.0 1\State=1-A\HF=-656.9092525\RMSD=3.898e-09\RMSF=4.628e-06\Dipole=-0.49 33278,-0.4155888,-0.2941625\Quadrupole=-0.5757013,-1.1785515,1.7542528 ,-1.6648027,-2.2079317,-3.1127614\PG=C01 [X(C13H18O2)]\\@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 19 hours 36 minutes 16.1 seconds. File lengths (MBytes): RWF= 171 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 3 10:57:42 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=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-13362/402056/Gau-1189.chk" -------- C13H18O2 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1362019963,-0.1811826551,0.1043544027 C,0,-0.0659068543,0.2075106075,1.5847830042 C,0,1.1993238107,-0.3962121872,2.237660028 C,0,1.279537131,-0.233182763,3.7375433304 C,0,0.4719556656,-0.9952374602,4.5844893155 C,0,0.530482174,-0.8422799341,5.9644975646 C,0,1.39717592,0.0820784246,6.5470570242 C,0,2.213909683,0.8399532917,5.707401437 C,0,2.1538224177,0.6811573611,4.3275250422 H,0,2.8042531711,1.2781689084,3.6972826902 H,0,2.9111331813,1.5525198142,6.1329766059 C,0,1.4264977727,0.2670565164,8.0608131113 C,0,0.921919935,1.6496411345,8.4954550771 H,0,0.9024878997,1.7335337604,9.5841650017 H,0,1.5670161369,2.4386055235,8.1098639836 H,0,-0.0887112375,1.8095764403,8.1167232329 C,0,2.8372571537,0.0233428109,8.5721519798 O,0,3.0566485444,-1.2849224373,8.8483521888 H,0,3.9849950105,-1.362566411,9.1204665922 O,0,3.6915781504,0.8621146013,8.7099869706 H,0,0.7926346973,-0.5061217409,8.4991096362 H,0,-0.1032260426,-1.4545101211,6.5971140162 H,0,-0.2086447274,-1.7267818836,4.1612076737 H,0,1.2353877842,-1.4630731072,1.9927157511 H,0,2.0826745285,0.0568862317,1.7752999409 C,0,-0.1348285555,1.7277868179,1.7573766157 H,0,-0.1159072872,2.0160963694,2.8099794209 H,0,0.7110538473,2.2148641935,1.2613394227 H,0,-1.0512247329,2.1281100722,1.3164799034 H,0,-0.9359246981,-0.2286359645,2.0903821913 H,0,-1.0434177916,0.2096135802,-0.3632401776 H,0,0.7194364005,0.2219783786,-0.4466802242 H,0,-0.1333135524,-1.2666496096,-0.0253428864 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 calculate D2E/DX2 analytically ! ! R2 R(1,31) 1.0929 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0947 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5465 calculate D2E/DX2 analytically ! ! R6 R(2,26) 1.5316 calculate D2E/DX2 analytically ! ! R7 R(2,30) 1.0967 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5108 calculate D2E/DX2 analytically ! ! R9 R(3,24) 1.0952 calculate D2E/DX2 analytically ! ! R10 R(3,25) 1.0952 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3965 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.3959 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3897 calculate D2E/DX2 analytically ! ! R14 R(5,23) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.3946 calculate D2E/DX2 analytically ! ! R16 R(6,22) 1.0847 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.3952 calculate D2E/DX2 analytically ! ! R18 R(7,12) 1.5253 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.3903 calculate D2E/DX2 analytically ! ! R20 R(8,11) 1.084 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.0848 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.5346 calculate D2E/DX2 analytically ! ! R23 R(12,17) 1.5202 calculate D2E/DX2 analytically ! ! R24 R(12,21) 1.0916 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.0921 calculate D2E/DX2 analytically ! ! R26 R(13,15) 1.0896 calculate D2E/DX2 analytically ! ! R27 R(13,16) 1.0911 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.355 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.2052 calculate D2E/DX2 analytically ! ! R30 R(18,19) 0.9705 calculate D2E/DX2 analytically ! ! R31 R(26,27) 1.0915 calculate D2E/DX2 analytically ! ! R32 R(26,28) 1.0949 calculate D2E/DX2 analytically ! ! R33 R(26,29) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,31) 111.147 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 110.9208 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 111.4936 calculate D2E/DX2 analytically ! ! A4 A(31,1,32) 107.5645 calculate D2E/DX2 analytically ! ! A5 A(31,1,33) 107.8476 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 107.6924 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.2677 calculate D2E/DX2 analytically ! ! A8 A(1,2,26) 111.0155 calculate D2E/DX2 analytically ! ! A9 A(1,2,30) 107.9478 calculate D2E/DX2 analytically ! ! A10 A(3,2,26) 112.1324 calculate D2E/DX2 analytically ! ! A11 A(3,2,30) 107.4066 calculate D2E/DX2 analytically ! ! A12 A(26,2,30) 107.8843 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.8613 calculate D2E/DX2 analytically ! ! A14 A(2,3,24) 108.2284 calculate D2E/DX2 analytically ! ! A15 A(2,3,25) 108.6726 calculate D2E/DX2 analytically ! ! A16 A(4,3,24) 108.9893 calculate D2E/DX2 analytically ! ! A17 A(4,3,25) 109.3691 calculate D2E/DX2 analytically ! ! A18 A(24,3,25) 106.3817 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 120.8297 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 121.5692 calculate D2E/DX2 analytically ! ! A21 A(5,4,9) 117.6008 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.187 calculate D2E/DX2 analytically ! ! A23 A(4,5,23) 119.6041 calculate D2E/DX2 analytically ! ! A24 A(6,5,23) 119.2069 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 120.9261 calculate D2E/DX2 analytically ! ! A26 A(5,6,22) 119.4996 calculate D2E/DX2 analytically ! ! A27 A(7,6,22) 119.5735 calculate D2E/DX2 analytically ! ! A28 A(6,7,8) 118.1936 calculate D2E/DX2 analytically ! ! A29 A(6,7,12) 120.4565 calculate D2E/DX2 analytically ! ! A30 A(8,7,12) 121.3424 calculate D2E/DX2 analytically ! ! A31 A(7,8,9) 120.6629 calculate D2E/DX2 analytically ! ! A32 A(7,8,11) 119.825 calculate D2E/DX2 analytically ! ! A33 A(9,8,11) 119.5085 calculate D2E/DX2 analytically ! ! A34 A(4,9,8) 121.4251 calculate D2E/DX2 analytically ! ! A35 A(4,9,10) 119.3733 calculate D2E/DX2 analytically ! ! A36 A(8,9,10) 119.201 calculate D2E/DX2 analytically ! ! A37 A(7,12,13) 112.5829 calculate D2E/DX2 analytically ! ! A38 A(7,12,17) 109.4029 calculate D2E/DX2 analytically ! ! A39 A(7,12,21) 107.5421 calculate D2E/DX2 analytically ! ! A40 A(13,12,17) 110.7498 calculate D2E/DX2 analytically ! ! A41 A(13,12,21) 109.4795 calculate D2E/DX2 analytically ! ! A42 A(17,12,21) 106.8726 calculate D2E/DX2 analytically ! ! A43 A(12,13,14) 110.9406 calculate D2E/DX2 analytically ! ! A44 A(12,13,15) 110.9436 calculate D2E/DX2 analytically ! ! A45 A(12,13,16) 109.7741 calculate D2E/DX2 analytically ! ! A46 A(14,13,15) 107.9198 calculate D2E/DX2 analytically ! ! A47 A(14,13,16) 108.5603 calculate D2E/DX2 analytically ! ! A48 A(15,13,16) 108.6276 calculate D2E/DX2 analytically ! ! A49 A(12,17,18) 111.9381 calculate D2E/DX2 analytically ! ! A50 A(12,17,20) 125.7842 calculate D2E/DX2 analytically ! ! A51 A(18,17,20) 122.2691 calculate D2E/DX2 analytically ! ! A52 A(17,18,19) 106.8147 calculate D2E/DX2 analytically ! ! A53 A(2,26,27) 111.7199 calculate D2E/DX2 analytically ! ! A54 A(2,26,28) 110.8396 calculate D2E/DX2 analytically ! ! A55 A(2,26,29) 110.8461 calculate D2E/DX2 analytically ! ! A56 A(27,26,28) 107.8177 calculate D2E/DX2 analytically ! ! A57 A(27,26,29) 107.8674 calculate D2E/DX2 analytically ! ! A58 A(28,26,29) 107.5825 calculate D2E/DX2 analytically ! ! D1 D(31,1,2,3) 178.0472 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,26) -57.0563 calculate D2E/DX2 analytically ! ! D3 D(31,1,2,30) 60.994 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,3) -62.3307 calculate D2E/DX2 analytically ! ! D5 D(32,1,2,26) 62.5658 calculate D2E/DX2 analytically ! ! D6 D(32,1,2,30) -179.3839 calculate D2E/DX2 analytically ! ! D7 D(33,1,2,3) 57.683 calculate D2E/DX2 analytically ! ! D8 D(33,1,2,26) -177.4206 calculate D2E/DX2 analytically ! ! D9 D(33,1,2,30) -59.3703 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -172.2417 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,24) -50.2245 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,25) 64.9092 calculate D2E/DX2 analytically ! ! D13 D(26,2,3,4) 63.5025 calculate D2E/DX2 analytically ! ! D14 D(26,2,3,24) -174.4803 calculate D2E/DX2 analytically ! ! D15 D(26,2,3,25) -59.3466 calculate D2E/DX2 analytically ! ! D16 D(30,2,3,4) -54.8531 calculate D2E/DX2 analytically ! ! D17 D(30,2,3,24) 67.164 calculate D2E/DX2 analytically ! ! D18 D(30,2,3,25) -177.7023 calculate D2E/DX2 analytically ! ! D19 D(1,2,26,27) 178.2856 calculate D2E/DX2 analytically ! ! D20 D(1,2,26,28) -61.4452 calculate D2E/DX2 analytically ! ! D21 D(1,2,26,29) 57.9489 calculate D2E/DX2 analytically ! ! D22 D(3,2,26,27) -57.8755 calculate D2E/DX2 analytically ! ! D23 D(3,2,26,28) 62.3937 calculate D2E/DX2 analytically ! ! D24 D(3,2,26,29) -178.2123 calculate D2E/DX2 analytically ! ! D25 D(30,2,26,27) 60.1969 calculate D2E/DX2 analytically ! ! D26 D(30,2,26,28) -179.5339 calculate D2E/DX2 analytically ! ! D27 D(30,2,26,29) -60.1399 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 73.6354 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,9) -106.1518 calculate D2E/DX2 analytically ! ! D30 D(24,3,4,5) -47.9688 calculate D2E/DX2 analytically ! ! D31 D(24,3,4,9) 132.2441 calculate D2E/DX2 analytically ! ! D32 D(25,3,4,5) -163.89 calculate D2E/DX2 analytically ! ! D33 D(25,3,4,9) 16.3228 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -179.3788 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,23) 1.1414 calculate D2E/DX2 analytically ! ! D36 D(9,4,5,6) 0.4166 calculate D2E/DX2 analytically ! ! D37 D(9,4,5,23) -179.0632 calculate D2E/DX2 analytically ! ! D38 D(3,4,9,8) 179.2308 calculate D2E/DX2 analytically ! ! D39 D(3,4,9,10) -1.0529 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,8) -0.563 calculate D2E/DX2 analytically ! ! D41 D(5,4,9,10) 179.1534 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,7) 0.1812 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,22) -179.4861 calculate D2E/DX2 analytically ! ! D44 D(23,5,6,7) 179.6631 calculate D2E/DX2 analytically ! ! D45 D(23,5,6,22) -0.0042 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,8) -0.6325 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,12) 178.3914 calculate D2E/DX2 analytically ! ! D48 D(22,6,7,8) 179.0344 calculate D2E/DX2 analytically ! ! D49 D(22,6,7,12) -1.9416 calculate D2E/DX2 analytically ! ! D50 D(6,7,8,9) 0.487 calculate D2E/DX2 analytically ! ! D51 D(6,7,8,11) -178.8225 calculate D2E/DX2 analytically ! ! D52 D(12,7,8,9) -178.5279 calculate D2E/DX2 analytically ! ! D53 D(12,7,8,11) 2.1626 calculate D2E/DX2 analytically ! ! D54 D(6,7,12,13) -113.4285 calculate D2E/DX2 analytically ! ! D55 D(6,7,12,17) 122.9777 calculate D2E/DX2 analytically ! ! D56 D(6,7,12,21) 7.2519 calculate D2E/DX2 analytically ! ! D57 D(8,7,12,13) 65.5643 calculate D2E/DX2 analytically ! ! D58 D(8,7,12,17) -58.0295 calculate D2E/DX2 analytically ! ! D59 D(8,7,12,21) -173.7553 calculate D2E/DX2 analytically ! ! D60 D(7,8,9,4) 0.1136 calculate D2E/DX2 analytically ! ! D61 D(7,8,9,10) -179.6032 calculate D2E/DX2 analytically ! ! D62 D(11,8,9,4) 179.4253 calculate D2E/DX2 analytically ! ! D63 D(11,8,9,10) -0.2915 calculate D2E/DX2 analytically ! ! D64 D(7,12,13,14) 176.887 calculate D2E/DX2 analytically ! ! D65 D(7,12,13,15) -63.165 calculate D2E/DX2 analytically ! ! D66 D(7,12,13,16) 56.9039 calculate D2E/DX2 analytically ! ! D67 D(17,12,13,14) -60.271 calculate D2E/DX2 analytically ! ! D68 D(17,12,13,15) 59.677 calculate D2E/DX2 analytically ! ! D69 D(17,12,13,16) 179.7459 calculate D2E/DX2 analytically ! ! D70 D(21,12,13,14) 57.3248 calculate D2E/DX2 analytically ! ! D71 D(21,12,13,15) 177.2727 calculate D2E/DX2 analytically ! ! D72 D(21,12,13,16) -62.6584 calculate D2E/DX2 analytically ! ! D73 D(7,12,17,18) -87.6551 calculate D2E/DX2 analytically ! ! D74 D(7,12,17,20) 91.2944 calculate D2E/DX2 analytically ! ! D75 D(13,12,17,18) 147.6767 calculate D2E/DX2 analytically ! ! D76 D(13,12,17,20) -33.3738 calculate D2E/DX2 analytically ! ! D77 D(21,12,17,18) 28.497 calculate D2E/DX2 analytically ! ! D78 D(21,12,17,20) -152.5535 calculate D2E/DX2 analytically ! ! D79 D(12,17,18,19) 177.0159 calculate D2E/DX2 analytically ! ! D80 D(20,17,18,19) -1.9762 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 -0.136202 -0.181183 0.104354 2 6 0 -0.065907 0.207511 1.584783 3 6 0 1.199324 -0.396212 2.237660 4 6 0 1.279537 -0.233183 3.737543 5 6 0 0.471956 -0.995237 4.584489 6 6 0 0.530482 -0.842280 5.964498 7 6 0 1.397176 0.082078 6.547057 8 6 0 2.213910 0.839953 5.707401 9 6 0 2.153822 0.681157 4.327525 10 1 0 2.804253 1.278169 3.697283 11 1 0 2.911133 1.552520 6.132977 12 6 0 1.426498 0.267057 8.060813 13 6 0 0.921920 1.649641 8.495455 14 1 0 0.902488 1.733534 9.584165 15 1 0 1.567016 2.438606 8.109864 16 1 0 -0.088711 1.809576 8.116723 17 6 0 2.837257 0.023343 8.572152 18 8 0 3.056649 -1.284922 8.848352 19 1 0 3.984995 -1.362566 9.120467 20 8 0 3.691578 0.862115 8.709987 21 1 0 0.792635 -0.506122 8.499110 22 1 0 -0.103226 -1.454510 6.597114 23 1 0 -0.208645 -1.726782 4.161208 24 1 0 1.235388 -1.463073 1.992716 25 1 0 2.082675 0.056886 1.775300 26 6 0 -0.134829 1.727787 1.757377 27 1 0 -0.115907 2.016096 2.809979 28 1 0 0.711054 2.214864 1.261339 29 1 0 -1.051225 2.128110 1.316480 30 1 0 -0.935925 -0.228636 2.090382 31 1 0 -1.043418 0.209614 -0.363240 32 1 0 0.719436 0.221978 -0.446680 33 1 0 -0.133314 -1.266650 -0.025343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532218 0.000000 3 C 2.526036 1.546460 0.000000 4 C 3.899626 2.576588 1.510848 0.000000 5 C 4.593925 3.276299 2.528933 1.396507 0.000000 6 C 5.934880 4.543087 3.812564 2.427222 1.389692 7 C 6.627893 5.174989 4.340370 2.829593 2.422460 8 C 6.161159 4.753265 3.820549 2.430023 2.768259 9 C 4.880882 3.560081 2.537583 1.395876 2.388515 10 H 4.866736 3.721127 2.740410 2.147222 3.375666 11 H 6.973970 5.599811 4.679887 3.404253 3.852073 12 C 8.120849 6.646035 5.865206 4.354595 3.819603 13 C 8.653445 7.128319 6.589573 5.129390 4.742732 14 H 9.726861 8.201015 7.654741 6.180059 5.712119 15 H 8.593743 7.086671 6.531016 5.132084 5.041696 16 H 8.256115 6.725576 6.409986 5.022169 4.545108 17 C 8.977020 7.568725 6.556267 5.085837 4.746958 18 O 9.373902 8.045940 6.923923 5.512227 4.994505 19 H 9.983497 8.698360 7.487779 6.129508 5.749040 20 O 9.476143 8.081815 7.048811 5.634076 5.552968 21 H 8.452233 7.003876 6.275606 4.794172 3.958070 22 H 6.616523 5.280830 4.671346 3.403060 2.142994 23 H 4.341910 3.224876 2.729987 2.150585 1.085146 24 H 2.662782 2.156531 1.095213 2.135182 2.742077 25 H 2.787857 2.162264 1.095164 2.139993 3.404838 26 C 2.525203 1.531593 2.553822 3.125203 3.971853 27 H 3.485521 2.185083 2.806531 2.804799 3.544376 28 H 2.792400 2.176638 2.830076 3.528129 4.626580 29 H 2.763937 2.175210 3.505103 4.107274 4.770248 30 H 2.141522 1.096716 2.146872 2.760694 2.964857 31 H 1.092889 2.179524 3.487348 4.733774 5.313008 32 H 1.094667 2.178030 2.796093 4.246011 5.182232 33 H 1.093192 2.184078 2.766725 4.150122 4.657313 6 7 8 9 10 6 C 0.000000 7 C 1.394623 0.000000 8 C 2.393728 1.395152 0.000000 9 C 2.763290 2.420275 1.390283 0.000000 10 H 3.847935 3.395838 2.140354 1.084753 0.000000 11 H 3.380969 2.150750 1.083968 2.143000 2.453425 12 C 2.535352 1.525298 2.546915 3.825954 4.686252 13 C 3.573323 2.545462 3.177747 4.452773 5.167555 14 H 4.458161 3.492284 4.188987 5.505052 6.203181 15 H 4.054776 2.832743 2.957361 4.211776 4.727393 16 H 3.470997 2.766941 3.470888 4.545361 5.308775 17 C 3.587531 2.485617 3.043388 4.349329 5.033888 18 O 3.859283 3.149365 3.884698 5.011830 5.759050 19 H 4.707919 3.925079 4.431349 5.522888 6.146426 20 O 4.520531 3.248231 3.346568 4.647947 5.107607 21 H 2.570211 2.126490 3.409630 4.545831 5.503439 22 H 1.084719 2.148212 3.380129 3.847906 4.932544 23 H 2.140212 3.397486 3.853260 3.377437 4.280480 24 H 4.081339 4.812036 4.478875 3.300391 3.589052 25 H 4.557102 4.820810 4.011463 2.628427 2.388771 26 C 4.974711 5.291165 4.680547 3.597085 3.550154 27 H 4.305708 4.471643 3.899540 3.039191 3.139933 28 H 5.612346 5.740936 4.890442 3.719588 3.345549 29 H 5.738387 6.126977 5.621445 4.629513 4.610351 30 H 4.187562 5.040025 4.913875 3.921616 4.340682 31 H 6.604840 7.329732 6.918107 5.696313 5.695106 32 H 6.501657 7.027892 6.363023 5.006131 4.757565 33 H 6.041432 6.881708 6.543057 5.288894 5.381760 11 12 13 14 15 11 H 0.000000 12 C 2.751929 0.000000 13 C 3.089936 1.534618 0.000000 14 H 3.997264 2.178473 1.092110 0.000000 15 H 2.549487 2.176643 1.089630 1.764168 0.000000 16 H 3.605606 2.162950 1.091051 1.772468 1.771202 17 C 2.879829 1.520232 2.513811 2.773492 2.767800 18 O 3.930079 2.384586 3.645993 3.780596 4.077871 19 H 4.309989 3.213167 4.341251 4.393484 4.617017 20 O 2.779701 2.430249 2.887426 3.050014 2.712791 21 H 3.784789 1.091646 2.159639 2.491078 3.069625 22 H 4.282991 2.728784 3.780262 4.483030 4.498274 23 H 4.937075 4.675041 5.609288 6.528159 6.007937 24 H 5.389219 6.312818 7.216153 8.243738 7.263097 25 H 4.681091 6.323165 7.003192 8.073559 6.787134 26 C 5.334274 6.656184 6.820889 7.895231 6.614804 27 H 4.518870 5.745381 5.791028 6.856133 5.576695 28 H 5.386269 7.109055 7.259227 8.338930 6.905434 29 H 6.263404 7.422174 7.460557 8.504546 7.287089 30 H 5.857896 6.439938 6.928526 7.961573 7.043653 31 H 7.722869 8.778864 9.187639 10.249866 9.142005 32 H 7.061569 8.536944 9.057649 10.145746 8.879543 33 H 7.425717 8.376824 9.067649 10.120110 9.099540 16 17 18 19 20 16 H 0.000000 17 C 3.458227 0.000000 18 O 4.472638 1.354982 0.000000 19 H 5.259760 1.881142 0.970516 0.000000 20 O 3.942110 1.205156 2.243223 2.281182 0.000000 21 H 2.507080 2.113326 2.419558 3.363145 3.212540 22 H 3.600512 3.838133 3.883509 4.805134 4.922552 23 H 5.307195 5.638873 5.729459 6.504884 6.527290 24 H 7.068730 6.932849 7.095666 7.640371 7.520712 25 H 6.928238 6.838693 7.264788 7.719141 7.164276 26 C 6.360040 7.627554 8.339297 8.985451 7.983080 27 H 5.310830 6.774576 7.577848 8.249546 7.116088 28 H 6.913767 7.922846 8.678311 9.234857 8.136081 29 H 6.875406 8.496771 9.233229 9.922225 8.874732 30 H 6.417855 7.504248 7.920009 8.655827 8.150011 31 H 8.682230 9.743488 10.193018 10.848842 10.255213 32 H 8.746739 9.266281 9.702110 10.232544 9.648210 33 H 8.703930 9.187235 9.429669 10.030728 9.770743 21 22 23 24 25 21 H 0.000000 22 H 2.306425 0.000000 23 H 4.616272 2.453342 0.000000 24 H 6.591278 4.795044 2.618612 0.000000 25 H 6.869556 5.505667 3.758214 1.753693 0.000000 26 C 7.162507 5.792329 4.209263 3.480584 2.776608 27 H 6.289136 5.136892 3.980396 3.820803 3.121350 28 H 7.732770 6.526703 4.979122 3.786431 2.608135 29 H 7.869509 6.451276 4.864423 4.310741 3.784417 30 H 6.643546 4.744132 2.657385 2.499594 3.048400 31 H 9.078800 7.218019 4.991703 3.679859 3.790664 32 H 8.975670 7.287141 5.088382 3.009362 2.612062 33 H 8.608256 6.625189 4.212434 2.446321 3.147168 26 27 28 29 30 26 C 0.000000 27 H 1.091537 0.000000 28 H 1.094904 1.766822 0.000000 29 H 1.092900 1.765759 1.765274 0.000000 30 H 2.140149 2.495811 3.061134 2.483238 0.000000 31 H 2.761775 3.767357 3.120651 2.549931 2.494771 32 H 2.802694 3.810839 2.624690 3.142819 3.062672 33 H 3.484931 4.337716 3.806500 3.763966 2.489568 31 32 33 31 H 0.000000 32 H 1.764871 0.000000 33 H 1.766867 1.766556 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 5.330295 -0.414915 0.017949 2 6 0 3.900120 0.065557 -0.249333 3 6 0 2.891464 -0.772512 0.570296 4 6 0 1.438668 -0.510917 0.248402 5 6 0 0.872857 -0.980588 -0.938821 6 6 0 -0.459181 -0.733317 -1.248299 7 6 0 -1.272707 -0.003407 -0.382055 8 6 0 -0.716638 0.460595 0.810396 9 6 0 0.615720 0.208073 1.116895 10 1 0 1.021899 0.574439 2.053636 11 1 0 -1.330193 1.014230 1.511839 12 6 0 -2.723186 0.292950 -0.749231 13 6 0 -2.977773 1.787807 -0.985112 14 1 0 -4.008921 1.963340 -1.299163 15 1 0 -2.802193 2.361123 -0.075291 16 1 0 -2.309666 2.157556 -1.764414 17 6 0 -3.639383 -0.244387 0.338408 18 8 0 -3.975332 -1.539308 0.123243 19 1 0 -4.516499 -1.818262 0.879037 20 8 0 -4.025783 0.369183 1.301023 21 1 0 -2.952321 -0.263507 -1.660024 22 1 0 -0.872765 -1.118270 -2.174245 23 1 0 1.479096 -1.556427 -1.630505 24 1 0 3.108856 -1.832413 0.400466 25 1 0 3.066354 -0.588167 1.635572 26 6 0 3.763794 1.565646 0.028022 27 1 0 2.756397 1.926382 -0.187557 28 1 0 3.982298 1.789186 1.077355 29 1 0 4.463709 2.139585 -0.584468 30 1 0 3.680065 -0.102095 -1.310584 31 1 0 6.052821 0.145379 -0.580744 32 1 0 5.597849 -0.279376 1.070726 33 1 0 5.447838 -1.475207 -0.220864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5817856 0.2405956 0.2353307 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 543 symmetry adapted cartesian basis functions of A symmetry. There are 513 symmetry adapted basis functions of A symmetry. 513 basis functions, 774 primitive gaussians, 543 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.8547461964 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= 513 RedAO= T EigKep= 1.08D-06 NBF= 513 NBsUse= 512 1.00D-06 EigRej= 6.53D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-13362/402056/Gau-1189.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) = -656.909252532 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 512 NBasis= 513 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 512 NOA= 56 NOB= 56 NVA= 456 NVB= 456 **** Warning!!: The largest alpha MO coefficient is 0.15529706D+03 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. 102 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 1.75D+02 7.25D+00. AX will form 51 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 3.49D+01 1.57D+00. 99 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 4.59D-01 1.11D-01. 99 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 1.45D-03 4.15D-03. 99 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 3.26D-06 1.85D-04. 79 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 4.48D-09 5.04D-06. 34 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 1.03D-11 2.72D-07. 25 vectors produced by pass 7 Test12= 2.55D-14 1.00D-09 XBig12= 1.22D-12 1.04D-07. 19 vectors produced by pass 8 Test12= 2.55D-14 1.00D-09 XBig12= 3.41D-14 2.47D-08. 9 vectors produced by pass 9 Test12= 2.55D-14 1.00D-09 XBig12= 2.64D-15 5.36D-09. 9 vectors produced by pass 10 Test12= 2.55D-14 1.00D-09 XBig12= 2.16D-14 1.27D-08. 9 vectors produced by pass 11 Test12= 2.55D-14 1.00D-09 XBig12= 2.49D-14 1.21D-08. 9 vectors produced by pass 12 Test12= 2.55D-14 1.00D-09 XBig12= 1.97D-14 1.01D-08. 9 vectors produced by pass 13 Test12= 2.55D-14 1.00D-09 XBig12= 2.94D-14 1.68D-08. 9 vectors produced by pass 14 Test12= 2.55D-14 1.00D-09 XBig12= 2.64D-14 1.43D-08. 9 vectors produced by pass 15 Test12= 2.55D-14 1.00D-09 XBig12= 2.64D-14 1.59D-08. 8 vectors produced by pass 16 Test12= 2.55D-14 1.00D-09 XBig12= 1.69D-14 9.59D-09. 4 vectors produced by pass 17 Test12= 2.55D-14 1.00D-09 XBig12= 4.40D-15 5.34D-09. 4 vectors produced by pass 18 Test12= 2.55D-14 1.00D-09 XBig12= 1.31D-14 1.04D-08. 4 vectors produced by pass 19 Test12= 2.55D-14 1.00D-09 XBig12= 7.25D-15 6.12D-09. 4 vectors produced by pass 20 Test12= 2.55D-14 1.00D-09 XBig12= 8.61D-15 7.52D-09. 4 vectors produced by pass 21 Test12= 2.55D-14 1.00D-09 XBig12= 3.28D-15 4.11D-09. 4 vectors produced by pass 22 Test12= 2.55D-14 1.00D-09 XBig12= 1.47D-14 9.14D-09. 4 vectors produced by pass 23 Test12= 2.55D-14 1.00D-09 XBig12= 5.29D-15 5.78D-09. 4 vectors produced by pass 24 Test12= 2.55D-14 1.00D-09 XBig12= 3.31D-15 6.01D-09. 4 vectors produced by pass 25 Test12= 2.55D-14 1.00D-09 XBig12= 8.70D-15 6.87D-09. 4 vectors produced by pass 26 Test12= 2.55D-14 1.00D-09 XBig12= 1.01D-14 7.85D-09. 4 vectors produced by pass 27 Test12= 2.55D-14 1.00D-09 XBig12= 3.81D-15 4.63D-09. 4 vectors produced by pass 28 Test12= 2.55D-14 1.00D-09 XBig12= 1.11D-14 8.86D-09. 4 vectors produced by pass 29 Test12= 2.55D-14 1.00D-09 XBig12= 8.02D-15 9.31D-09. 4 vectors produced by pass 30 Test12= 2.55D-14 1.00D-09 XBig12= 1.01D-14 9.45D-09. 4 vectors produced by pass 31 Test12= 2.55D-14 1.00D-09 XBig12= 1.16D-14 1.01D-08. 4 vectors produced by pass 32 Test12= 2.55D-14 1.00D-09 XBig12= 7.05D-15 7.29D-09. 4 vectors produced by pass 33 Test12= 2.55D-14 1.00D-09 XBig12= 5.78D-15 5.51D-09. 4 vectors produced by pass 34 Test12= 2.55D-14 1.00D-09 XBig12= 8.21D-15 6.77D-09. 4 vectors produced by pass 35 Test12= 2.55D-14 1.00D-09 XBig12= 4.77D-15 4.88D-09. 4 vectors produced by pass 36 Test12= 2.55D-14 1.00D-09 XBig12= 4.22D-15 4.44D-09. 4 vectors produced by pass 37 Test12= 2.55D-14 1.00D-09 XBig12= 5.25D-15 5.40D-09. 4 vectors produced by pass 38 Test12= 2.55D-14 1.00D-09 XBig12= 9.46D-15 9.12D-09. 4 vectors produced by pass 39 Test12= 2.55D-14 1.00D-09 XBig12= 1.08D-14 6.82D-09. 4 vectors produced by pass 40 Test12= 2.55D-14 1.00D-09 XBig12= 5.30D-15 5.40D-09. 4 vectors produced by pass 41 Test12= 2.55D-14 1.00D-09 XBig12= 5.47D-15 5.47D-09. 4 vectors produced by pass 42 Test12= 2.55D-14 1.00D-09 XBig12= 1.00D-14 8.06D-09. 4 vectors produced by pass 43 Test12= 2.55D-14 1.00D-09 XBig12= 1.45D-14 7.64D-09. 4 vectors produced by pass 44 Test12= 2.55D-14 1.00D-09 XBig12= 5.26D-15 4.92D-09. 4 vectors produced by pass 45 Test12= 2.55D-14 1.00D-09 XBig12= 3.05D-15 3.83D-09. 4 vectors produced by pass 46 Test12= 2.55D-14 1.00D-09 XBig12= 6.30D-15 7.38D-09. 4 vectors produced by pass 47 Test12= 2.55D-14 1.00D-09 XBig12= 4.62D-15 4.31D-09. 4 vectors produced by pass 48 Test12= 2.55D-14 1.00D-09 XBig12= 7.71D-15 5.45D-09. 4 vectors produced by pass 49 Test12= 2.55D-14 1.00D-09 XBig12= 5.35D-15 5.86D-09. 4 vectors produced by pass 50 Test12= 2.55D-14 1.00D-09 XBig12= 8.25D-15 5.29D-09. 4 vectors produced by pass 51 Test12= 2.55D-14 1.00D-09 XBig12= 6.29D-15 5.63D-09. 3 vectors produced by pass 52 Test12= 2.55D-14 1.00D-09 XBig12= 1.28D-15 2.44D-09. 3 vectors produced by pass 53 Test12= 2.55D-14 1.00D-09 XBig12= 8.09D-15 5.64D-09. 3 vectors produced by pass 54 Test12= 2.55D-14 1.00D-09 XBig12= 3.36D-15 3.79D-09. 3 vectors produced by pass 55 Test12= 2.55D-14 1.00D-09 XBig12= 6.57D-15 5.34D-09. 3 vectors produced by pass 56 Test12= 2.55D-14 1.00D-09 XBig12= 1.16D-14 7.58D-09. 3 vectors produced by pass 57 Test12= 2.55D-14 1.00D-09 XBig12= 3.82D-15 4.20D-09. 3 vectors produced by pass 58 Test12= 2.55D-14 1.00D-09 XBig12= 6.29D-15 5.28D-09. 3 vectors produced by pass 59 Test12= 2.55D-14 1.00D-09 XBig12= 2.86D-15 3.70D-09. 3 vectors produced by pass 60 Test12= 2.55D-14 1.00D-09 XBig12= 7.10D-15 6.02D-09. 3 vectors produced by pass 61 Test12= 2.55D-14 1.00D-09 XBig12= 4.67D-15 4.95D-09. 3 vectors produced by pass 62 Test12= 2.55D-14 1.00D-09 XBig12= 5.25D-15 4.96D-09. 3 vectors produced by pass 63 Test12= 2.55D-14 1.00D-09 XBig12= 8.38D-15 6.18D-09. 3 vectors produced by pass 64 Test12= 2.55D-14 1.00D-09 XBig12= 2.50D-15 3.86D-09. 3 vectors produced by pass 65 Test12= 2.55D-14 1.00D-09 XBig12= 2.23D-15 2.84D-09. 3 vectors produced by pass 66 Test12= 2.55D-14 1.00D-09 XBig12= 9.62D-15 5.64D-09. 3 vectors produced by pass 67 Test12= 2.55D-14 1.00D-09 XBig12= 2.80D-15 3.98D-09. 3 vectors produced by pass 68 Test12= 2.55D-14 1.00D-09 XBig12= 3.79D-15 3.55D-09. 3 vectors produced by pass 69 Test12= 2.55D-14 1.00D-09 XBig12= 4.72D-15 3.83D-09. 3 vectors produced by pass 70 Test12= 2.55D-14 1.00D-09 XBig12= 5.01D-15 4.27D-09. 3 vectors produced by pass 71 Test12= 2.55D-14 1.00D-09 XBig12= 2.93D-15 4.17D-09. 3 vectors produced by pass 72 Test12= 2.55D-14 1.00D-09 XBig12= 5.18D-15 5.18D-09. 3 vectors produced by pass 73 Test12= 2.55D-14 1.00D-09 XBig12= 3.94D-15 3.69D-09. 3 vectors produced by pass 74 Test12= 2.55D-14 1.00D-09 XBig12= 4.41D-15 5.02D-09. 3 vectors produced by pass 75 Test12= 2.55D-14 1.00D-09 XBig12= 1.23D-15 2.70D-09. 3 vectors produced by pass 76 Test12= 2.55D-14 1.00D-09 XBig12= 3.26D-15 3.50D-09. 3 vectors produced by pass 77 Test12= 2.55D-14 1.00D-09 XBig12= 2.74D-15 3.08D-09. 3 vectors produced by pass 78 Test12= 2.55D-14 1.00D-09 XBig12= 1.29D-15 2.28D-09. 3 vectors produced by pass 79 Test12= 2.55D-14 1.00D-09 XBig12= 4.74D-15 5.01D-09. 3 vectors produced by pass 80 Test12= 2.55D-14 1.00D-09 XBig12= 3.74D-15 3.81D-09. 3 vectors produced by pass 81 Test12= 2.55D-14 1.00D-09 XBig12= 4.41D-15 4.07D-09. 3 vectors produced by pass 82 Test12= 2.55D-14 1.00D-09 XBig12= 5.12D-15 4.66D-09. 1 vectors produced by pass 83 Test12= 2.55D-14 1.00D-09 XBig12= 9.97D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 963 with 102 vectors. Isotropic polarizability for W= 0.000000 163.37 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17840 -19.12116 -10.31045 -10.20136 -10.18887 Alpha occ. eigenvalues -- -10.18255 -10.17815 -10.17759 -10.17491 -10.17487 Alpha occ. eigenvalues -- -10.17404 -10.17230 -10.16854 -10.15946 -10.15606 Alpha occ. eigenvalues -- -1.11836 -1.02928 -0.87252 -0.82632 -0.80206 Alpha occ. eigenvalues -- -0.75261 -0.74927 -0.68913 -0.68682 -0.67512 Alpha occ. eigenvalues -- -0.61929 -0.60782 -0.57770 -0.56429 -0.51883 Alpha occ. eigenvalues -- -0.50764 -0.49232 -0.48029 -0.46353 -0.45452 Alpha occ. eigenvalues -- -0.44882 -0.44278 -0.43353 -0.42570 -0.42163 Alpha occ. eigenvalues -- -0.41380 -0.39423 -0.38839 -0.38372 -0.37310 Alpha occ. eigenvalues -- -0.36808 -0.36599 -0.35338 -0.34476 -0.33569 Alpha occ. eigenvalues -- -0.33414 -0.33036 -0.32683 -0.29023 -0.26027 Alpha occ. eigenvalues -- -0.24574 Alpha virt. eigenvalues -- -0.02632 -0.02071 -0.00400 0.00267 0.00368 Alpha virt. eigenvalues -- 0.01177 0.01568 0.02213 0.02734 0.03252 Alpha virt. eigenvalues -- 0.03975 0.04588 0.05154 0.05332 0.05796 Alpha virt. eigenvalues -- 0.06541 0.06742 0.07248 0.07351 0.08074 Alpha virt. eigenvalues -- 0.08603 0.09339 0.09709 0.09864 0.10089 Alpha virt. eigenvalues -- 0.10417 0.10847 0.11529 0.11668 0.11999 Alpha virt. eigenvalues -- 0.13103 0.13325 0.14034 0.14543 0.14735 Alpha virt. eigenvalues -- 0.14958 0.15744 0.15936 0.16140 0.16541 Alpha virt. eigenvalues -- 0.17307 0.17469 0.18118 0.18300 0.18378 Alpha virt. eigenvalues -- 0.19273 0.19678 0.20108 0.20184 0.20681 Alpha virt. eigenvalues -- 0.21109 0.21304 0.21671 0.21782 0.22245 Alpha virt. eigenvalues -- 0.22483 0.22659 0.22966 0.23630 0.23985 Alpha virt. eigenvalues -- 0.24416 0.24465 0.24848 0.24937 0.26041 Alpha virt. eigenvalues -- 0.26354 0.26755 0.27020 0.27185 0.27957 Alpha virt. eigenvalues -- 0.28139 0.28233 0.28730 0.29658 0.29913 Alpha virt. eigenvalues -- 0.30445 0.30695 0.31392 0.31734 0.32844 Alpha virt. eigenvalues -- 0.33098 0.33819 0.34032 0.34475 0.35118 Alpha virt. eigenvalues -- 0.35924 0.36660 0.37108 0.38271 0.38880 Alpha virt. eigenvalues -- 0.39165 0.40718 0.42196 0.43081 0.43605 Alpha virt. eigenvalues -- 0.44403 0.45490 0.45740 0.47107 0.47487 Alpha virt. eigenvalues -- 0.49245 0.49785 0.50179 0.50965 0.51243 Alpha virt. eigenvalues -- 0.52114 0.52475 0.53048 0.53666 0.53798 Alpha virt. eigenvalues -- 0.54133 0.55586 0.55627 0.56931 0.57149 Alpha virt. eigenvalues -- 0.57864 0.58281 0.59236 0.59720 0.60597 Alpha virt. eigenvalues -- 0.61560 0.61734 0.62513 0.62733 0.64165 Alpha virt. eigenvalues -- 0.64408 0.64747 0.65320 0.65805 0.66180 Alpha virt. eigenvalues -- 0.66403 0.66870 0.67415 0.68022 0.68798 Alpha virt. eigenvalues -- 0.69140 0.69519 0.70718 0.70912 0.71392 Alpha virt. eigenvalues -- 0.71424 0.72915 0.73101 0.73597 0.74434 Alpha virt. eigenvalues -- 0.74906 0.75809 0.76840 0.77383 0.77640 Alpha virt. eigenvalues -- 0.78156 0.79052 0.79378 0.81131 0.82123 Alpha virt. eigenvalues -- 0.82393 0.82879 0.83718 0.84501 0.85691 Alpha virt. eigenvalues -- 0.86805 0.87040 0.87804 0.88943 0.89812 Alpha virt. eigenvalues -- 0.91268 0.91989 0.92460 0.93694 0.95400 Alpha virt. eigenvalues -- 0.96817 0.98397 1.00130 1.00278 1.01991 Alpha virt. eigenvalues -- 1.02895 1.03317 1.05156 1.06137 1.06522 Alpha virt. eigenvalues -- 1.07198 1.07826 1.08029 1.10207 1.11776 Alpha virt. eigenvalues -- 1.12179 1.13455 1.14076 1.15683 1.17225 Alpha virt. eigenvalues -- 1.17807 1.18341 1.20111 1.20833 1.21878 Alpha virt. eigenvalues -- 1.22566 1.22697 1.23217 1.24349 1.24849 Alpha virt. eigenvalues -- 1.25479 1.27068 1.29373 1.29568 1.29971 Alpha virt. eigenvalues -- 1.30855 1.31694 1.32594 1.33298 1.34686 Alpha virt. eigenvalues -- 1.36108 1.36910 1.37779 1.38060 1.38108 Alpha virt. eigenvalues -- 1.39685 1.40831 1.41610 1.42750 1.44148 Alpha virt. eigenvalues -- 1.45678 1.46815 1.47171 1.49653 1.50289 Alpha virt. eigenvalues -- 1.51104 1.51878 1.52751 1.54228 1.54820 Alpha virt. eigenvalues -- 1.57292 1.58875 1.60654 1.61250 1.65160 Alpha virt. eigenvalues -- 1.66296 1.67591 1.69438 1.70344 1.72425 Alpha virt. eigenvalues -- 1.73882 1.75344 1.76494 1.78192 1.78493 Alpha virt. eigenvalues -- 1.79283 1.80261 1.83065 1.84015 1.84904 Alpha virt. eigenvalues -- 1.86530 1.89239 1.90570 1.90983 1.93272 Alpha virt. eigenvalues -- 1.94033 1.95496 1.98040 1.98411 2.01006 Alpha virt. eigenvalues -- 2.02897 2.04481 2.07656 2.08747 2.09577 Alpha virt. eigenvalues -- 2.12828 2.14444 2.15536 2.19546 2.19750 Alpha virt. eigenvalues -- 2.21618 2.23069 2.24644 2.25874 2.28580 Alpha virt. eigenvalues -- 2.29615 2.31161 2.31749 2.32704 2.34047 Alpha virt. eigenvalues -- 2.34442 2.37416 2.38281 2.38776 2.39546 Alpha virt. eigenvalues -- 2.39690 2.40411 2.41314 2.41946 2.44753 Alpha virt. eigenvalues -- 2.45793 2.47822 2.50870 2.51496 2.54760 Alpha virt. eigenvalues -- 2.55883 2.56807 2.58216 2.63811 2.65126 Alpha virt. eigenvalues -- 2.66085 2.66766 2.69560 2.70067 2.71776 Alpha virt. eigenvalues -- 2.72131 2.74822 2.76303 2.76894 2.77208 Alpha virt. eigenvalues -- 2.79440 2.79905 2.83292 2.84429 2.85682 Alpha virt. eigenvalues -- 2.88451 2.88583 2.89559 2.90481 2.91433 Alpha virt. eigenvalues -- 2.93063 2.94770 2.95900 2.98732 2.99897 Alpha virt. eigenvalues -- 3.02104 3.03766 3.06180 3.07543 3.09688 Alpha virt. eigenvalues -- 3.12275 3.13397 3.15665 3.17671 3.18977 Alpha virt. eigenvalues -- 3.21548 3.23200 3.24615 3.26778 3.28792 Alpha virt. eigenvalues -- 3.29241 3.30230 3.31078 3.32132 3.32380 Alpha virt. eigenvalues -- 3.32951 3.34651 3.36141 3.36505 3.38138 Alpha virt. eigenvalues -- 3.39480 3.40752 3.41341 3.43235 3.44224 Alpha virt. eigenvalues -- 3.45650 3.47347 3.49411 3.49958 3.50924 Alpha virt. eigenvalues -- 3.51471 3.52664 3.53247 3.54474 3.54918 Alpha virt. eigenvalues -- 3.55959 3.57299 3.57831 3.58624 3.60335 Alpha virt. eigenvalues -- 3.62213 3.62846 3.63553 3.64556 3.64994 Alpha virt. eigenvalues -- 3.66236 3.66571 3.69002 3.69578 3.70235 Alpha virt. eigenvalues -- 3.71412 3.74098 3.74306 3.75323 3.77222 Alpha virt. eigenvalues -- 3.77964 3.80067 3.82213 3.83156 3.83954 Alpha virt. eigenvalues -- 3.85538 3.87491 3.88052 3.88981 3.90093 Alpha virt. eigenvalues -- 3.92900 3.93399 3.95855 3.98054 4.01257 Alpha virt. eigenvalues -- 4.06399 4.10567 4.12308 4.12734 4.20622 Alpha virt. eigenvalues -- 4.21945 4.24329 4.24935 4.25554 4.26072 Alpha virt. eigenvalues -- 4.28124 4.28611 4.33195 4.35779 4.37507 Alpha virt. eigenvalues -- 4.38598 4.48858 4.50569 4.52692 4.56526 Alpha virt. eigenvalues -- 4.66898 4.70246 4.83346 4.93374 5.01550 Alpha virt. eigenvalues -- 5.10233 5.25226 5.31514 5.50204 5.78096 Alpha virt. eigenvalues -- 6.12926 6.76477 6.83760 6.85906 6.97261 Alpha virt. eigenvalues -- 7.01194 7.09777 7.13702 7.22414 7.30325 Alpha virt. eigenvalues -- 7.37416 23.68615 23.84928 23.91083 23.99057 Alpha virt. eigenvalues -- 24.01245 24.03764 24.04032 24.04549 24.08199 Alpha virt. eigenvalues -- 24.13398 24.15261 24.17594 24.21350 49.95872 Alpha virt. eigenvalues -- 50.03336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462233 0.008010 0.492680 -0.375959 0.079189 0.029223 2 C 0.008010 5.397210 -0.572584 0.316651 -0.276057 0.096593 3 C 0.492680 -0.572584 9.462687 -2.590222 0.550637 0.260059 4 C -0.375959 0.316651 -2.590222 8.136535 -0.845583 0.257538 5 C 0.079189 -0.276057 0.550637 -0.845583 8.851557 -1.398485 6 C 0.029223 0.096593 0.260059 0.257538 -1.398485 7.793072 7 C -0.019152 -0.038658 -0.484502 -0.449754 -0.184110 -0.773199 8 C 0.004975 0.132438 0.094550 0.982816 -2.337556 0.898414 9 C -0.097352 0.161952 -0.819295 -0.267001 0.947643 -1.492027 10 H -0.000053 0.001643 -0.031299 -0.067749 0.031755 -0.005120 11 H -0.000064 -0.000411 -0.001578 0.027595 -0.003513 0.029922 12 C -0.003366 -0.004955 -0.098162 -0.268477 0.538515 0.353643 13 C 0.000363 0.003254 0.011077 0.061316 -0.169233 -0.064299 14 H 0.000000 -0.000007 -0.000072 -0.001477 0.003813 0.010065 15 H -0.000001 -0.000076 0.000654 0.004228 0.000542 -0.004581 16 H 0.000001 0.000003 -0.000400 -0.001908 -0.000495 0.007519 17 C -0.000390 -0.004212 -0.035826 -0.084592 0.145668 0.021756 18 O -0.000003 -0.000096 -0.003137 -0.010536 0.016703 -0.003674 19 H 0.000000 -0.000014 -0.000063 -0.002411 0.004958 -0.000202 20 O 0.000002 0.000076 0.001251 0.011698 -0.004258 -0.021435 21 H -0.000004 -0.000095 -0.001047 -0.007520 0.051871 0.056862 22 H 0.000011 0.000061 0.001677 0.020450 -0.000157 0.402896 23 H -0.003760 -0.008296 -0.036687 -0.018762 0.423814 -0.092981 24 H 0.008205 -0.034912 0.477927 -0.138586 -0.014077 0.009917 25 H 0.014333 -0.108015 0.667041 -0.242773 0.039207 -0.007406 26 C -0.195524 0.208843 -0.255574 0.199028 0.028347 -0.066319 27 H 0.005827 -0.014267 -0.048752 0.015593 0.000886 -0.002431 28 H 0.000885 -0.039881 -0.010081 0.004489 -0.003088 0.002446 29 H -0.016613 -0.044718 0.021042 0.005458 0.003516 -0.000081 30 H -0.028835 0.389085 -0.019528 -0.008706 -0.003197 -0.006995 31 H 0.396966 -0.036728 0.003287 0.020151 -0.001485 -0.000492 32 H 0.407897 -0.005877 -0.017377 -0.010101 -0.001740 -0.000157 33 H 0.429638 -0.056263 0.016343 -0.025170 0.006357 0.000111 7 8 9 10 11 12 1 C -0.019152 0.004975 -0.097352 -0.000053 -0.000064 -0.003366 2 C -0.038658 0.132438 0.161952 0.001643 -0.000411 -0.004955 3 C -0.484502 0.094550 -0.819295 -0.031299 -0.001578 -0.098162 4 C -0.449754 0.982816 -0.267001 -0.067749 0.027595 -0.268477 5 C -0.184110 -2.337556 0.947643 0.031755 -0.003513 0.538515 6 C -0.773199 0.898414 -1.492027 -0.005120 0.029922 0.353643 7 C 8.491089 -0.158836 0.526836 0.051717 -0.075055 -1.599880 8 C -0.158836 9.352214 -1.803620 -0.032971 0.413871 -0.865244 9 C 0.526836 -1.803620 8.629647 0.382835 -0.061632 0.262676 10 H 0.051717 -0.032971 0.382835 0.586575 -0.005330 0.000233 11 H -0.075055 0.413871 -0.061632 -0.005330 0.543643 0.031020 12 C -1.599880 -0.865244 0.262676 0.000233 0.031020 7.207909 13 C 0.071843 0.228789 -0.065767 0.000257 -0.014353 0.055181 14 H 0.014996 -0.011926 0.000151 -0.000002 -0.000254 0.000753 15 H -0.028524 0.026756 0.020895 0.000030 0.000941 -0.069595 16 H -0.036271 -0.001915 -0.005339 0.000003 0.000152 -0.009516 17 C 0.015511 -0.325456 0.038103 0.000790 0.003129 0.034667 18 O 0.063447 -0.061012 -0.014502 0.000008 0.000024 0.023897 19 H -0.020838 -0.010388 0.009259 0.000001 0.000018 -0.006011 20 O -0.064612 0.025811 0.040536 0.000011 -0.003155 0.024371 21 H -0.120282 -0.042783 0.001438 0.000031 -0.000193 0.390890 22 H -0.087827 0.008755 -0.006826 0.000114 -0.000434 -0.008957 23 H 0.031848 -0.021281 0.052317 -0.000477 0.000101 0.003839 24 H -0.002651 0.007702 0.007465 0.000067 0.000023 -0.000035 25 H -0.002314 0.001305 -0.025281 0.005700 -0.000058 -0.000189 26 C 0.045808 -0.068938 0.083678 -0.001919 0.000276 0.007195 27 H 0.001758 0.001333 0.016450 -0.000336 -0.000007 -0.000256 28 H -0.000808 0.001759 -0.008952 0.000068 -0.000002 0.000102 29 H 0.000259 -0.002757 -0.002046 0.000012 0.000000 -0.000041 30 H 0.003081 -0.001175 0.008902 0.000092 -0.000001 0.000515 31 H 0.000432 -0.000013 0.002823 0.000005 0.000000 0.000017 32 H -0.000154 -0.000452 0.001095 0.000023 0.000000 -0.000002 33 H -0.000400 0.000450 -0.004214 0.000002 0.000000 -0.000006 13 14 15 16 17 18 1 C 0.000363 0.000000 -0.000001 0.000001 -0.000390 -0.000003 2 C 0.003254 -0.000007 -0.000076 0.000003 -0.004212 -0.000096 3 C 0.011077 -0.000072 0.000654 -0.000400 -0.035826 -0.003137 4 C 0.061316 -0.001477 0.004228 -0.001908 -0.084592 -0.010536 5 C -0.169233 0.003813 0.000542 -0.000495 0.145668 0.016703 6 C -0.064299 0.010065 -0.004581 0.007519 0.021756 -0.003674 7 C 0.071843 0.014996 -0.028524 -0.036271 0.015511 0.063447 8 C 0.228789 -0.011926 0.026756 -0.001915 -0.325456 -0.061012 9 C -0.065767 0.000151 0.020895 -0.005339 0.038103 -0.014502 10 H 0.000257 -0.000002 0.000030 0.000003 0.000790 0.000008 11 H -0.014353 -0.000254 0.000941 0.000152 0.003129 0.000024 12 C 0.055181 0.000753 -0.069595 -0.009516 0.034667 0.023897 13 C 5.533930 0.386558 0.428999 0.406723 -0.288844 0.006440 14 H 0.386558 0.558301 -0.028549 -0.028754 -0.023194 0.000729 15 H 0.428999 -0.028549 0.524407 -0.028006 -0.003400 -0.000185 16 H 0.406723 -0.028754 -0.028006 0.556903 0.021336 -0.000791 17 C -0.288844 -0.023194 -0.003400 0.021336 5.396175 0.278841 18 O 0.006440 0.000729 -0.000185 -0.000791 0.278841 7.974323 19 H -0.002458 -0.000039 0.000056 0.000047 0.019198 0.240684 20 O -0.007321 -0.003986 -0.006594 0.000364 0.412927 -0.113045 21 H -0.052518 -0.006374 0.007660 -0.005191 0.016182 -0.012138 22 H -0.001909 -0.000117 0.000058 0.000247 0.000959 -0.000043 23 H 0.000120 -0.000001 0.000000 0.000005 0.000129 -0.000018 24 H 0.000172 0.000000 0.000000 0.000000 -0.000306 -0.000002 25 H -0.000023 0.000000 0.000000 0.000000 0.000006 0.000000 26 C -0.001961 0.000007 0.000036 -0.000012 0.001373 0.000016 27 H -0.000067 0.000000 -0.000001 0.000003 0.000008 0.000000 28 H 0.000005 0.000000 0.000000 0.000000 -0.000010 0.000000 29 H -0.000003 0.000000 0.000000 0.000000 0.000006 0.000000 30 H -0.000082 0.000000 0.000000 0.000000 0.000021 0.000000 31 H -0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 32 H -0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 33 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000002 -0.000004 0.000011 -0.003760 0.008205 2 C -0.000014 0.000076 -0.000095 0.000061 -0.008296 -0.034912 3 C -0.000063 0.001251 -0.001047 0.001677 -0.036687 0.477927 4 C -0.002411 0.011698 -0.007520 0.020450 -0.018762 -0.138586 5 C 0.004958 -0.004258 0.051871 -0.000157 0.423814 -0.014077 6 C -0.000202 -0.021435 0.056862 0.402896 -0.092981 0.009917 7 C -0.020838 -0.064612 -0.120282 -0.087827 0.031848 -0.002651 8 C -0.010388 0.025811 -0.042783 0.008755 -0.021281 0.007702 9 C 0.009259 0.040536 0.001438 -0.006826 0.052317 0.007465 10 H 0.000001 0.000011 0.000031 0.000114 -0.000477 0.000067 11 H 0.000018 -0.003155 -0.000193 -0.000434 0.000101 0.000023 12 C -0.006011 0.024371 0.390890 -0.008957 0.003839 -0.000035 13 C -0.002458 -0.007321 -0.052518 -0.001909 0.000120 0.000172 14 H -0.000039 -0.003986 -0.006374 -0.000117 -0.000001 0.000000 15 H 0.000056 -0.006594 0.007660 0.000058 0.000000 0.000000 16 H 0.000047 0.000364 -0.005191 0.000247 0.000005 0.000000 17 C 0.019198 0.412927 0.016182 0.000959 0.000129 -0.000306 18 O 0.240684 -0.113045 -0.012138 -0.000043 -0.000018 -0.000002 19 H 0.445241 0.022649 0.001407 0.000016 0.000000 0.000000 20 O 0.022649 8.119454 0.000445 -0.000013 -0.000002 0.000000 21 H 0.001407 0.000445 0.623191 0.007505 -0.000099 0.000000 22 H 0.000016 -0.000013 0.007505 0.590071 -0.006423 -0.000034 23 H 0.000000 -0.000002 -0.000099 -0.006423 0.586661 0.002643 24 H 0.000000 0.000000 0.000000 -0.000034 0.002643 0.595721 25 H 0.000000 0.000002 0.000000 0.000027 -0.000179 -0.036170 26 C 0.000002 -0.000023 0.000047 0.000001 0.004044 0.003043 27 H 0.000000 0.000000 0.000000 -0.000002 -0.000035 0.000092 28 H 0.000000 0.000000 0.000000 0.000000 0.000005 -0.000078 29 H 0.000000 0.000000 0.000000 0.000000 -0.000003 -0.000327 30 H 0.000000 0.000000 0.000000 0.000030 0.001267 -0.007713 31 H 0.000000 0.000000 0.000000 0.000000 0.000025 -0.000026 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000111 33 H 0.000000 0.000000 0.000000 0.000000 0.000061 0.003798 25 26 27 28 29 30 1 C 0.014333 -0.195524 0.005827 0.000885 -0.016613 -0.028835 2 C -0.108015 0.208843 -0.014267 -0.039881 -0.044718 0.389085 3 C 0.667041 -0.255574 -0.048752 -0.010081 0.021042 -0.019528 4 C -0.242773 0.199028 0.015593 0.004489 0.005458 -0.008706 5 C 0.039207 0.028347 0.000886 -0.003088 0.003516 -0.003197 6 C -0.007406 -0.066319 -0.002431 0.002446 -0.000081 -0.006995 7 C -0.002314 0.045808 0.001758 -0.000808 0.000259 0.003081 8 C 0.001305 -0.068938 0.001333 0.001759 -0.002757 -0.001175 9 C -0.025281 0.083678 0.016450 -0.008952 -0.002046 0.008902 10 H 0.005700 -0.001919 -0.000336 0.000068 0.000012 0.000092 11 H -0.000058 0.000276 -0.000007 -0.000002 0.000000 -0.000001 12 C -0.000189 0.007195 -0.000256 0.000102 -0.000041 0.000515 13 C -0.000023 -0.001961 -0.000067 0.000005 -0.000003 -0.000082 14 H 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000036 -0.000001 0.000000 0.000000 0.000000 16 H 0.000000 -0.000012 0.000003 0.000000 0.000000 0.000000 17 C 0.000006 0.001373 0.000008 -0.000010 0.000006 0.000021 18 O 0.000000 0.000016 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 20 O 0.000002 -0.000023 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000047 0.000000 0.000000 0.000000 0.000000 22 H 0.000027 0.000001 -0.000002 0.000000 0.000000 0.000030 23 H -0.000179 0.004044 -0.000035 0.000005 -0.000003 0.001267 24 H -0.036170 0.003043 0.000092 -0.000078 -0.000327 -0.007713 25 H 0.568636 -0.006386 0.000402 0.002302 -0.000110 0.008996 26 C -0.006386 5.346523 0.408352 0.420150 0.411323 -0.037425 27 H 0.000402 0.408352 0.546902 -0.030858 -0.026383 -0.004563 28 H 0.002302 0.420150 -0.030858 0.566134 -0.032281 0.008545 29 H -0.000110 0.411323 -0.026383 -0.032281 0.573896 -0.006633 30 H 0.008996 -0.037425 -0.004563 0.008545 -0.006633 0.650171 31 H -0.000244 -0.008382 0.000044 -0.000507 0.003276 -0.006925 32 H 0.004098 -0.006854 -0.000163 0.003868 -0.000450 0.008780 33 H -0.000578 0.009380 -0.000376 -0.000265 0.000105 -0.006987 31 32 33 1 C 0.396966 0.407897 0.429638 2 C -0.036728 -0.005877 -0.056263 3 C 0.003287 -0.017377 0.016343 4 C 0.020151 -0.010101 -0.025170 5 C -0.001485 -0.001740 0.006357 6 C -0.000492 -0.000157 0.000111 7 C 0.000432 -0.000154 -0.000400 8 C -0.000013 -0.000452 0.000450 9 C 0.002823 0.001095 -0.004214 10 H 0.000005 0.000023 0.000002 11 H 0.000000 0.000000 0.000000 12 C 0.000017 -0.000002 -0.000006 13 C -0.000001 -0.000001 0.000001 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 C 0.000001 0.000001 0.000000 18 O 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000025 0.000000 0.000061 24 H -0.000026 -0.000111 0.003798 25 H -0.000244 0.004098 -0.000578 26 C -0.008382 -0.006854 0.009380 27 H 0.000044 -0.000163 -0.000376 28 H -0.000507 0.003868 -0.000265 29 H 0.003276 -0.000450 0.000105 30 H -0.006925 0.008780 -0.006987 31 H 0.569938 -0.032305 -0.027237 32 H -0.032305 0.565115 -0.033140 33 H -0.027237 -0.033140 0.572449 Mulliken charges: 1 1 C -0.599360 2 C 0.530303 3 C -1.034727 4 C 1.353739 5 C -0.481944 6 C -0.290152 7 C 0.829203 8 C -0.435615 9 C -0.520846 10 H 0.083284 11 H 0.115322 12 C -0.000729 13 C -0.526185 14 H 0.129378 15 H 0.154248 16 H 0.125291 17 C 0.359444 18 O -0.385931 19 H 0.298886 20 O -0.435152 21 H 0.090716 22 H 0.079867 23 H 0.082128 24 H 0.118253 25 H 0.117673 26 C -0.528157 27 H 0.130848 28 H 0.116055 29 H 0.113553 30 H 0.059279 31 H 0.117380 32 H 0.118008 33 H 0.115941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.248032 2 C 0.589582 3 C -0.798802 4 C 1.353739 5 C -0.399817 6 C -0.210285 7 C 0.829203 8 C -0.320293 9 C -0.437562 12 C 0.089987 13 C -0.117268 17 C 0.359444 18 O -0.087044 20 O -0.435152 26 C -0.167702 APT charges: 1 1 C 0.062909 2 C 0.127297 3 C 0.087866 4 C 0.063459 5 C -0.067894 6 C -0.035526 7 C 0.029079 8 C -0.062279 9 C -0.057305 10 H 0.023600 11 H 0.051942 12 C 0.027084 13 C 0.033931 14 H -0.028909 15 H 0.017274 16 H 0.000525 17 C 1.091619 18 O -0.695042 19 H 0.285178 20 O -0.730384 21 H -0.018581 22 H 0.023932 23 H 0.024269 24 H -0.050182 25 H -0.034788 26 C 0.035696 27 H -0.013472 28 H -0.018780 29 H -0.029764 30 H -0.055084 31 H -0.040961 32 H -0.022297 33 H -0.024411 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024760 2 C 0.072213 3 C 0.002896 4 C 0.063459 5 C -0.043625 6 C -0.011594 7 C 0.029079 8 C -0.010338 9 C -0.033704 12 C 0.008502 13 C 0.022821 17 C 1.091619 18 O -0.409864 20 O -0.730384 26 C -0.026320 Electronic spatial extent (au): = 4831.5930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0877 Y= -0.7766 Z= -1.2087 Tot= 1.8020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.1648 YY= -92.5669 ZZ= -90.9614 XY= 3.6466 XZ= 4.4120 YZ= -1.4746 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3996 YY= -1.0025 ZZ= 0.6030 XY= 3.6466 XZ= 4.4120 YZ= -1.4746 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.7114 YYY= -7.8775 ZZZ= 0.5125 XYY= -17.7886 XXY= -30.7000 XXZ= -14.5701 XZZ= -3.5650 YZZ= -5.7842 YYZ= 4.1642 XYZ= 18.1586 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5394.5752 YYYY= -642.4836 ZZZZ= -492.7165 XXXY= 186.0255 XXXZ= 5.1521 YYYX= 25.8304 YYYZ= -9.3586 ZZZX= 6.3976 ZZZY= 9.4447 XXYY= -964.9468 XXZZ= -997.1038 YYZZ= -180.1890 XXYZ= -81.2724 YYXZ= -37.9528 ZZXY= 27.2151 N-N= 9.658547461964D+02 E-N=-3.460795998818D+03 KE= 6.540897150781D+02 Exact polarizability: 212.310 -8.883 137.103 2.686 8.959 140.710 Approx polarizability: 263.890 -16.730 210.418 3.728 30.768 240.846 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 --- -11.4041 -4.7241 -0.0019 -0.0015 -0.0010 7.8277 Low frequencies --- 22.9394 34.8750 43.9817 Diagonal vibrational polarizability: 44.3191028 20.9637955 11.8817639 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 -- 22.3924 34.5808 43.6782 Red. masses -- 3.4854 5.3653 4.5844 Frc consts -- 0.0010 0.0038 0.0052 IR Inten -- 0.1030 1.0291 0.8878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.06 -0.02 -0.17 -0.04 0.01 0.10 0.07 2 6 -0.01 0.09 0.03 0.01 -0.03 0.02 -0.02 -0.03 -0.03 3 6 0.01 -0.04 -0.08 -0.04 0.00 -0.01 0.01 -0.04 0.00 4 6 0.00 -0.05 -0.06 -0.03 0.06 -0.03 0.01 -0.06 0.01 5 6 0.00 -0.02 -0.07 -0.04 0.04 -0.02 0.03 0.06 -0.05 6 6 0.00 -0.03 -0.05 -0.03 0.05 -0.02 0.03 0.08 -0.04 7 6 0.00 -0.06 -0.03 -0.02 0.08 -0.04 0.01 -0.03 0.02 8 6 0.00 -0.09 -0.02 -0.01 0.12 -0.06 -0.02 -0.16 0.09 9 6 0.00 -0.08 -0.03 -0.01 0.11 -0.06 -0.02 -0.18 0.08 10 1 0.00 -0.11 -0.02 0.00 0.13 -0.07 -0.04 -0.27 0.13 11 1 0.00 -0.11 0.00 0.00 0.15 -0.08 -0.04 -0.24 0.14 12 6 -0.01 -0.06 -0.02 -0.04 0.03 -0.01 0.02 0.03 0.02 13 6 0.03 -0.07 -0.12 -0.12 0.02 0.01 0.09 0.04 0.03 14 1 0.03 -0.06 -0.11 -0.14 -0.03 0.05 0.10 0.10 0.03 15 1 0.08 0.00 -0.17 -0.12 0.02 0.01 0.12 0.03 0.03 16 1 0.03 -0.15 -0.17 -0.16 0.06 -0.01 0.12 0.02 0.03 17 6 0.00 0.05 0.04 0.01 -0.04 0.01 -0.01 0.05 -0.01 18 8 -0.03 0.04 0.16 0.32 -0.14 0.15 0.17 -0.02 0.11 19 1 -0.03 0.12 0.19 0.35 -0.17 0.15 0.14 0.00 0.09 20 8 0.03 0.14 0.00 -0.18 -0.01 -0.09 -0.19 0.12 -0.12 21 1 -0.04 -0.12 0.03 -0.04 0.03 -0.01 0.01 0.05 0.01 22 1 -0.01 -0.01 -0.06 -0.04 0.02 -0.01 0.06 0.18 -0.10 23 1 0.00 0.00 -0.09 -0.05 0.01 0.00 0.05 0.16 -0.11 24 1 0.04 -0.02 -0.21 -0.09 0.00 -0.03 0.03 -0.04 0.02 25 1 0.00 -0.17 -0.06 -0.05 -0.03 0.00 0.02 -0.01 -0.01 26 6 -0.02 0.05 0.26 0.14 -0.04 0.13 -0.14 -0.02 -0.17 27 1 -0.03 0.07 0.33 0.16 0.06 0.20 -0.15 -0.11 -0.26 28 1 0.00 -0.11 0.29 0.20 -0.13 0.14 -0.22 0.09 -0.17 29 1 -0.04 0.15 0.33 0.16 -0.05 0.15 -0.14 -0.02 -0.17 30 1 -0.03 0.25 0.01 -0.02 0.06 0.02 0.04 -0.14 -0.03 31 1 -0.02 0.17 0.01 0.01 -0.18 0.00 -0.01 0.08 0.04 32 1 0.01 -0.09 -0.05 0.00 -0.28 -0.03 -0.04 0.23 0.06 33 1 0.01 0.11 -0.23 -0.11 -0.16 -0.13 0.09 0.08 0.18 4 5 6 A A A Frequencies -- 54.9774 59.4640 102.1545 Red. masses -- 3.9576 3.3368 4.8902 Frc consts -- 0.0070 0.0070 0.0301 IR Inten -- 0.4639 0.0064 0.2049 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.20 0.01 0.11 0.20 -0.11 0.00 -0.14 2 6 0.06 -0.05 0.03 0.00 -0.01 0.03 -0.15 -0.04 0.02 3 6 -0.03 0.02 -0.01 -0.02 -0.10 -0.08 -0.06 -0.04 0.13 4 6 -0.01 0.07 -0.06 -0.01 -0.07 -0.08 -0.06 -0.06 0.12 5 6 0.03 0.18 -0.13 -0.06 -0.12 -0.04 0.01 0.01 0.06 6 6 0.02 0.16 -0.12 -0.06 -0.07 -0.02 0.05 0.08 -0.03 7 6 -0.02 0.02 -0.05 0.00 0.03 -0.05 0.03 0.08 -0.06 8 6 -0.05 -0.05 -0.01 0.06 0.09 -0.10 -0.05 0.02 -0.01 9 6 -0.05 -0.03 -0.02 0.05 0.04 -0.11 -0.08 -0.05 0.09 10 1 -0.07 -0.11 0.03 0.09 0.08 -0.15 -0.13 -0.10 0.12 11 1 -0.09 -0.15 0.04 0.10 0.16 -0.12 -0.08 0.01 -0.03 12 6 -0.05 -0.05 -0.01 -0.01 0.05 0.00 0.03 0.05 -0.08 13 6 -0.11 -0.08 -0.08 -0.02 0.06 0.07 -0.04 0.03 -0.11 14 1 -0.14 -0.13 -0.04 -0.04 0.06 0.11 -0.06 -0.02 -0.07 15 1 -0.08 -0.02 -0.12 0.00 0.03 0.08 -0.03 0.06 -0.13 16 1 -0.17 -0.10 -0.14 -0.06 0.09 0.05 -0.09 0.04 -0.14 17 6 0.02 -0.02 0.06 0.05 0.01 0.03 0.14 0.01 -0.01 18 8 -0.06 -0.01 0.09 0.08 0.00 0.02 0.17 0.00 0.00 19 1 0.00 0.02 0.14 0.13 -0.03 0.04 0.28 -0.04 0.06 20 8 0.13 -0.01 0.10 0.07 -0.02 0.06 0.26 -0.03 0.06 21 1 -0.07 -0.11 0.03 -0.04 0.08 -0.01 0.03 0.01 -0.06 22 1 0.05 0.23 -0.16 -0.10 -0.11 0.02 0.10 0.12 -0.07 23 1 0.06 0.27 -0.18 -0.11 -0.20 -0.01 0.05 0.02 0.08 24 1 -0.07 0.01 0.03 0.00 -0.08 -0.18 -0.04 -0.04 0.18 25 1 -0.07 0.03 0.00 -0.05 -0.20 -0.06 -0.04 0.03 0.11 26 6 0.08 -0.03 -0.07 -0.15 -0.02 0.01 -0.17 -0.04 0.01 27 1 0.11 -0.02 -0.18 -0.14 -0.09 -0.16 -0.21 -0.08 0.13 28 1 -0.02 0.02 -0.06 -0.33 0.00 0.04 -0.05 -0.01 -0.02 29 1 0.15 -0.09 -0.03 -0.09 0.02 0.12 -0.27 -0.02 -0.08 30 1 0.16 -0.11 0.02 0.14 -0.04 0.01 -0.27 -0.06 0.05 31 1 0.10 -0.14 0.23 0.03 0.14 0.27 -0.20 0.02 -0.24 32 1 -0.07 -0.01 0.22 -0.12 0.16 0.23 0.01 0.02 -0.18 33 1 0.01 -0.10 0.28 0.12 0.11 0.26 -0.12 0.00 -0.15 7 8 9 A A A Frequencies -- 163.1703 214.6335 223.0017 Red. masses -- 3.4978 2.4772 1.3148 Frc consts -- 0.0549 0.0672 0.0385 IR Inten -- 0.1040 0.6233 0.1729 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.05 0.02 0.02 -0.04 0.02 0.02 0.02 2 6 0.02 -0.07 -0.02 -0.02 -0.04 0.05 0.02 0.02 0.00 3 6 0.06 -0.14 -0.04 0.01 -0.02 0.10 0.02 0.01 -0.01 4 6 0.06 -0.02 0.03 0.03 0.00 0.01 0.00 -0.04 0.01 5 6 0.02 0.06 0.02 0.08 0.03 -0.03 -0.02 -0.05 0.02 6 6 0.04 0.13 0.05 0.09 0.02 -0.09 -0.02 -0.01 0.02 7 6 0.06 0.12 0.08 0.04 -0.02 -0.09 0.00 0.02 0.00 8 6 0.11 0.11 0.06 0.03 0.04 -0.11 0.00 -0.02 0.02 9 6 0.11 0.03 0.04 0.01 0.05 -0.06 0.00 -0.06 0.02 10 1 0.14 0.01 0.04 -0.02 0.08 -0.05 0.00 -0.08 0.03 11 1 0.15 0.14 0.08 0.01 0.06 -0.14 0.01 -0.03 0.03 12 6 0.03 -0.02 0.05 0.01 -0.04 0.00 -0.01 0.03 0.00 13 6 -0.17 -0.08 -0.13 -0.02 -0.02 0.16 -0.07 0.02 -0.03 14 1 -0.18 -0.27 -0.18 -0.12 0.04 0.54 -0.21 0.01 0.42 15 1 -0.27 0.06 -0.19 0.32 -0.09 0.13 0.36 0.12 -0.18 16 1 -0.20 -0.08 -0.16 -0.27 0.00 -0.05 -0.42 -0.08 -0.38 17 6 -0.03 -0.01 0.01 -0.01 -0.03 0.01 0.00 0.02 0.00 18 8 -0.06 0.00 -0.04 -0.09 -0.01 0.06 0.02 0.02 -0.03 19 1 -0.14 0.01 -0.09 -0.16 0.08 0.05 0.02 -0.01 -0.04 20 8 -0.10 -0.01 -0.02 -0.04 0.05 -0.05 -0.01 0.00 0.01 21 1 0.12 -0.12 0.09 -0.05 0.02 -0.03 -0.01 0.02 0.01 22 1 0.01 0.16 0.05 0.13 0.01 -0.10 -0.02 -0.01 0.02 23 1 -0.01 0.05 -0.01 0.12 0.04 -0.01 -0.04 -0.06 0.02 24 1 0.00 -0.13 -0.16 0.01 -0.03 0.18 0.05 0.01 0.00 25 1 0.12 -0.25 -0.03 -0.04 0.06 0.10 0.01 0.02 -0.01 26 6 -0.11 -0.09 0.03 -0.06 -0.04 0.03 0.05 0.03 -0.03 27 1 -0.12 -0.15 -0.04 -0.11 -0.11 0.15 0.01 0.01 0.15 28 1 -0.21 -0.11 0.05 0.07 0.00 -0.01 0.25 0.06 -0.08 29 1 -0.10 -0.02 0.10 -0.18 -0.02 -0.08 -0.07 0.01 -0.18 30 1 0.02 -0.06 -0.02 -0.08 -0.07 0.07 0.04 0.01 -0.01 31 1 -0.01 0.08 -0.08 -0.07 -0.04 -0.20 0.05 0.13 0.16 32 1 0.08 0.09 -0.06 0.14 0.15 -0.09 -0.06 -0.13 0.06 33 1 0.13 0.05 -0.03 0.01 -0.01 0.07 0.07 0.06 -0.13 10 11 12 A A A Frequencies -- 226.4686 232.1157 252.4735 Red. masses -- 1.0890 1.9491 1.2823 Frc consts -- 0.0329 0.0619 0.0482 IR Inten -- 0.3649 0.3047 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.07 -0.05 0.02 -0.01 -0.03 -0.02 2 6 0.00 0.01 -0.01 -0.04 -0.02 -0.02 0.00 0.01 -0.02 3 6 -0.01 0.00 -0.02 -0.03 0.00 -0.02 0.01 0.02 0.01 4 6 -0.01 0.02 0.00 -0.01 0.06 -0.01 0.01 -0.01 0.03 5 6 -0.01 0.01 0.01 0.01 0.08 -0.02 0.02 -0.02 0.03 6 6 -0.01 -0.01 0.01 0.01 0.03 0.00 0.03 -0.01 0.00 7 6 -0.01 -0.01 0.01 0.01 -0.02 0.04 0.02 0.00 -0.02 8 6 -0.01 0.00 0.01 0.01 0.05 0.01 0.00 -0.01 0.00 9 6 -0.01 0.01 0.01 0.02 0.09 -0.01 -0.01 -0.02 0.02 10 1 -0.01 0.01 0.01 0.04 0.11 -0.03 -0.02 -0.02 0.03 11 1 -0.02 -0.01 0.02 0.00 0.05 0.00 -0.01 -0.02 -0.01 12 6 0.00 0.00 0.01 0.02 -0.04 0.03 0.01 -0.01 -0.02 13 6 0.04 0.00 -0.03 0.17 -0.03 -0.04 -0.07 -0.01 0.06 14 1 -0.03 0.06 0.23 0.15 0.11 0.13 -0.09 -0.05 0.10 15 1 0.33 0.06 -0.12 0.43 0.03 -0.13 -0.09 -0.05 0.09 16 1 -0.14 -0.11 -0.23 0.10 -0.21 -0.19 -0.12 0.09 0.06 17 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 -0.02 18 8 0.02 0.00 -0.02 0.00 -0.02 -0.01 -0.02 0.00 0.02 19 1 0.02 -0.02 -0.02 -0.01 -0.04 -0.03 -0.03 0.04 0.02 20 8 0.00 -0.02 0.01 -0.02 -0.04 0.03 0.03 0.04 -0.05 21 1 -0.01 0.00 0.01 0.02 -0.05 0.04 0.02 0.01 -0.04 22 1 -0.01 -0.01 0.02 0.00 0.03 0.01 0.05 -0.01 0.00 23 1 -0.01 0.01 0.01 0.03 0.10 -0.02 0.03 -0.02 0.04 24 1 -0.02 0.01 -0.04 -0.08 -0.01 -0.04 0.02 0.02 0.03 25 1 0.01 -0.02 -0.01 -0.01 -0.02 -0.02 0.04 0.05 0.00 26 6 0.00 0.00 0.02 -0.09 -0.02 -0.01 -0.01 0.02 -0.02 27 1 0.10 0.08 -0.30 -0.11 -0.07 0.01 0.10 0.08 -0.42 28 1 -0.35 -0.07 0.11 -0.08 -0.01 -0.01 -0.42 -0.02 0.07 29 1 0.26 -0.01 0.30 -0.13 0.01 -0.02 0.27 -0.01 0.27 30 1 0.00 0.02 -0.01 -0.03 -0.01 -0.02 0.00 0.02 -0.02 31 1 -0.04 -0.22 -0.27 0.01 0.17 0.32 0.04 0.18 0.24 32 1 0.13 0.28 -0.09 -0.23 -0.42 0.11 -0.13 -0.37 0.06 33 1 -0.09 -0.08 0.26 -0.01 0.03 -0.33 0.03 0.05 -0.35 13 14 15 A A A Frequencies -- 297.7319 306.3746 352.6240 Red. masses -- 2.6689 3.7985 2.9364 Frc consts -- 0.1394 0.2101 0.2151 IR Inten -- 0.5049 0.7957 0.9963 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.09 -0.08 0.15 0.07 -0.02 0.02 -0.11 0.00 2 6 0.07 -0.08 0.06 0.09 -0.08 -0.05 0.06 -0.01 -0.02 3 6 0.03 0.00 0.11 0.01 -0.06 -0.10 0.03 0.12 0.02 4 6 0.01 0.00 0.00 -0.02 0.14 0.03 0.06 0.12 -0.09 5 6 0.00 0.00 0.00 -0.05 0.09 0.07 0.05 0.03 -0.05 6 6 -0.02 -0.01 -0.04 -0.06 -0.02 0.09 -0.01 -0.12 0.05 7 6 -0.06 -0.02 -0.06 -0.09 -0.04 0.05 -0.01 -0.09 0.04 8 6 -0.05 -0.02 -0.07 -0.11 -0.02 0.07 0.00 -0.11 0.04 9 6 -0.05 0.00 -0.04 -0.07 0.10 0.05 0.04 0.03 -0.05 10 1 -0.09 0.02 -0.03 -0.10 0.13 0.05 0.05 0.04 -0.06 11 1 -0.05 -0.01 -0.07 -0.14 -0.07 0.08 -0.01 -0.16 0.07 12 6 -0.08 0.05 0.01 -0.04 -0.03 -0.09 0.01 0.02 0.02 13 6 0.03 0.06 -0.07 0.00 0.01 0.06 -0.10 0.00 0.00 14 1 0.07 0.12 -0.18 -0.02 0.10 0.21 -0.13 -0.14 0.02 15 1 0.00 0.10 -0.09 0.14 -0.11 0.11 -0.17 0.04 -0.01 16 1 0.13 -0.03 -0.03 -0.06 0.05 0.03 -0.17 0.07 -0.03 17 6 -0.05 0.03 0.06 0.00 -0.03 -0.11 0.02 0.06 0.01 18 8 0.02 0.02 -0.01 0.00 -0.05 0.03 0.07 0.07 -0.07 19 1 0.08 -0.07 0.00 0.10 0.00 0.13 0.07 -0.03 -0.11 20 8 -0.07 -0.07 0.11 0.14 0.06 -0.12 -0.01 0.03 0.02 21 1 -0.15 0.03 0.03 0.02 0.04 -0.15 -0.01 0.01 0.04 22 1 0.02 -0.03 -0.05 -0.04 -0.07 0.10 -0.04 -0.19 0.08 23 1 0.00 0.00 -0.01 -0.04 0.09 0.09 0.05 0.05 -0.06 24 1 0.02 -0.03 0.28 -0.17 -0.07 -0.25 0.00 0.08 0.24 25 1 -0.05 0.15 0.10 0.11 -0.23 -0.09 -0.04 0.32 -0.01 26 6 0.02 -0.08 0.01 -0.01 -0.12 0.03 -0.16 -0.04 0.05 27 1 0.05 -0.09 -0.17 -0.07 -0.20 0.16 -0.25 -0.27 0.12 28 1 -0.17 -0.06 0.04 0.08 -0.18 0.02 -0.19 -0.08 0.06 29 1 0.12 -0.08 0.13 -0.13 -0.01 0.00 -0.32 0.17 0.07 30 1 0.03 -0.12 0.07 0.14 -0.06 -0.07 0.06 -0.01 -0.02 31 1 0.01 0.37 0.01 0.07 0.20 0.00 0.09 -0.23 -0.03 32 1 0.21 -0.09 -0.06 0.11 0.10 -0.01 0.05 -0.10 -0.01 33 1 0.37 0.17 -0.33 0.33 0.10 -0.04 -0.11 -0.13 0.04 16 17 18 A A A Frequencies -- 379.9087 405.9278 418.7469 Red. masses -- 2.9161 2.9716 2.8760 Frc consts -- 0.2480 0.2885 0.2971 IR Inten -- 0.4563 2.7610 0.0154 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.03 -0.09 0.14 0.01 0.00 0.00 0.00 2 6 -0.03 -0.03 0.08 -0.12 -0.08 -0.03 0.00 0.00 0.01 3 6 -0.06 0.05 0.12 -0.09 -0.05 0.00 0.00 -0.01 -0.01 4 6 -0.02 -0.06 -0.13 -0.04 0.05 -0.01 0.00 0.00 0.01 5 6 -0.08 0.00 -0.13 0.03 0.04 -0.03 0.05 0.18 -0.09 6 6 -0.12 0.04 0.05 0.02 -0.06 -0.02 -0.05 -0.18 0.09 7 6 -0.02 0.04 0.13 0.03 -0.10 0.02 0.00 0.00 -0.01 8 6 0.06 0.04 0.09 -0.01 -0.04 0.01 0.05 0.17 -0.10 9 6 0.07 -0.04 -0.07 0.00 0.07 -0.01 -0.06 -0.17 0.10 10 1 0.20 -0.09 -0.11 0.01 0.09 -0.02 -0.13 -0.37 0.21 11 1 0.15 0.07 0.15 -0.06 -0.05 -0.02 0.11 0.39 -0.21 12 6 0.02 -0.02 0.01 0.07 -0.05 0.06 0.00 0.00 0.00 13 6 0.02 -0.03 0.02 -0.04 -0.09 0.04 0.00 0.00 0.00 14 1 0.01 -0.02 0.06 -0.07 -0.23 0.05 0.00 0.00 0.01 15 1 0.07 -0.03 0.01 -0.12 -0.07 0.04 0.00 -0.01 0.01 16 1 0.00 -0.05 -0.01 -0.10 -0.01 0.03 0.00 0.00 0.01 17 6 0.02 -0.04 -0.06 0.06 0.06 0.05 0.00 0.00 0.00 18 8 -0.01 -0.05 0.01 0.08 0.09 -0.10 0.00 0.00 0.00 19 1 0.00 0.00 0.04 -0.04 -0.02 -0.23 0.01 -0.01 0.00 20 8 0.08 0.04 -0.09 -0.02 0.06 0.02 0.00 0.00 0.00 21 1 0.15 -0.02 -0.02 0.00 -0.08 0.10 -0.01 0.00 0.00 22 1 -0.25 0.10 0.09 0.01 -0.07 -0.01 -0.11 -0.39 0.21 23 1 -0.17 0.02 -0.23 0.09 0.07 -0.01 0.13 0.39 -0.20 24 1 0.06 0.02 0.44 -0.15 -0.06 -0.02 0.00 -0.01 -0.05 25 1 -0.28 0.34 0.10 -0.06 -0.08 0.00 0.01 -0.06 0.00 26 6 0.03 -0.01 0.01 0.11 -0.08 0.00 0.00 0.01 -0.01 27 1 0.06 0.04 -0.07 0.21 0.20 0.02 0.00 0.01 -0.02 28 1 -0.02 0.03 0.01 0.19 -0.19 0.01 0.00 0.03 -0.01 29 1 0.10 -0.09 0.02 0.27 -0.24 0.03 0.01 0.00 -0.02 30 1 -0.08 -0.07 0.10 -0.14 -0.08 -0.02 0.01 0.01 0.01 31 1 -0.09 0.15 -0.06 -0.18 0.32 0.06 0.00 0.00 0.00 32 1 0.10 0.01 -0.05 -0.19 0.21 0.02 0.01 -0.01 0.00 33 1 0.09 0.07 -0.11 0.19 0.17 0.01 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 420.9251 471.8935 509.3823 Red. masses -- 2.0261 3.8807 3.0026 Frc consts -- 0.2115 0.5092 0.4590 IR Inten -- 0.7382 10.5297 1.4303 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.03 -0.14 0.05 0.01 0.02 0.01 -0.01 2 6 0.01 0.04 0.20 -0.11 -0.03 0.01 -0.01 -0.03 0.07 3 6 -0.02 -0.11 0.03 0.04 -0.07 0.05 -0.11 0.03 -0.03 4 6 0.00 0.02 -0.01 0.12 0.03 -0.01 -0.03 0.18 -0.10 5 6 0.00 0.03 -0.02 0.11 0.07 -0.02 0.00 -0.05 -0.02 6 6 -0.02 -0.02 0.00 0.05 -0.08 0.07 0.01 -0.08 -0.02 7 6 -0.03 -0.06 0.03 -0.03 -0.09 0.04 0.13 0.12 -0.07 8 6 -0.01 -0.04 0.01 0.06 -0.10 0.02 -0.01 -0.04 0.04 9 6 0.01 0.05 -0.03 0.12 0.05 -0.05 -0.03 -0.01 0.05 10 1 0.02 0.08 -0.05 0.13 0.12 -0.08 -0.04 -0.24 0.14 11 1 -0.02 -0.05 0.02 0.11 -0.10 0.06 -0.13 -0.25 0.10 12 6 -0.01 -0.01 0.01 -0.07 0.12 -0.07 0.13 0.07 0.03 13 6 -0.02 -0.02 0.01 -0.06 0.20 -0.08 0.01 0.07 -0.03 14 1 -0.03 -0.04 0.02 -0.07 0.18 -0.07 -0.01 -0.05 -0.07 15 1 -0.03 -0.02 0.01 -0.05 0.24 -0.10 -0.05 0.17 -0.08 16 1 -0.04 0.00 0.01 -0.08 0.17 -0.11 -0.02 0.07 -0.06 17 6 0.00 0.02 0.00 -0.10 -0.01 -0.09 0.10 -0.05 0.02 18 8 0.03 0.03 -0.04 -0.07 -0.06 0.09 -0.06 -0.03 0.09 19 1 0.05 -0.04 -0.05 0.24 0.00 0.33 -0.38 0.27 -0.03 20 8 0.01 0.03 0.00 0.02 -0.07 0.00 -0.04 -0.07 -0.02 21 1 -0.02 -0.02 0.01 -0.02 0.20 -0.14 0.13 0.09 0.01 22 1 -0.01 -0.01 0.00 0.09 -0.12 0.06 -0.10 -0.28 0.11 23 1 0.00 0.04 -0.02 0.11 0.13 -0.07 -0.01 -0.26 0.15 24 1 -0.05 -0.06 -0.32 0.03 -0.06 -0.01 -0.23 0.01 -0.12 25 1 -0.07 -0.48 0.10 0.06 -0.11 0.05 -0.16 -0.10 0.00 26 6 -0.01 0.11 -0.06 0.04 -0.02 0.00 0.00 -0.02 0.00 27 1 -0.01 0.03 -0.21 0.10 0.16 -0.01 0.00 -0.03 -0.03 28 1 -0.05 0.43 -0.12 0.10 -0.05 -0.01 0.00 0.06 -0.02 29 1 -0.01 -0.06 -0.22 0.14 -0.16 -0.01 0.00 -0.08 -0.05 30 1 -0.02 0.03 0.20 -0.17 -0.04 0.02 0.00 -0.03 0.07 31 1 -0.05 -0.05 -0.14 -0.13 0.09 0.05 -0.08 0.09 -0.07 32 1 0.28 -0.18 -0.08 -0.21 0.08 0.02 0.12 -0.01 -0.04 33 1 -0.09 -0.03 -0.18 -0.06 0.05 0.04 0.07 0.03 -0.08 22 23 24 A A A Frequencies -- 589.4828 616.8983 640.8943 Red. masses -- 2.0588 1.7511 3.5071 Frc consts -- 0.4215 0.3926 0.8487 IR Inten -- 51.2024 65.0303 18.6456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.04 -0.01 0.00 0.01 0.00 0.00 2 6 -0.03 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.01 3 6 0.02 0.00 0.01 -0.08 0.03 -0.04 -0.03 0.03 0.00 4 6 0.08 0.11 -0.07 -0.08 -0.02 0.00 -0.02 0.05 0.04 5 6 0.02 -0.03 0.02 0.02 -0.04 -0.03 -0.09 0.03 0.05 6 6 0.02 0.03 0.04 0.04 -0.01 -0.04 -0.07 -0.03 -0.14 7 6 0.01 0.14 -0.06 0.06 -0.06 0.04 0.03 -0.03 -0.05 8 6 0.02 0.00 0.00 0.00 0.04 0.03 0.12 -0.06 -0.07 9 6 0.03 -0.05 -0.01 -0.02 0.01 0.04 0.08 0.01 0.12 10 1 -0.05 -0.30 0.12 0.06 0.07 -0.02 0.02 0.01 0.15 11 1 0.00 -0.22 0.16 -0.02 0.14 -0.06 0.05 -0.06 -0.14 12 6 -0.07 -0.06 -0.06 0.09 0.01 -0.01 -0.03 0.04 0.18 13 6 0.02 -0.09 0.02 0.00 -0.01 0.00 -0.01 0.06 0.00 14 1 0.04 0.09 0.07 -0.04 -0.14 0.06 0.03 -0.01 -0.16 15 1 0.10 -0.25 0.11 -0.05 -0.01 0.01 -0.05 0.32 -0.16 16 1 0.07 -0.05 0.09 -0.09 0.10 -0.02 0.05 -0.19 -0.07 17 6 -0.08 0.04 0.00 -0.03 0.04 -0.05 -0.02 -0.08 0.08 18 8 0.00 0.03 -0.04 -0.06 0.06 0.01 -0.06 -0.14 -0.09 19 1 0.51 -0.27 0.22 0.71 -0.11 0.50 0.41 -0.53 0.10 20 8 -0.01 0.03 0.04 -0.03 -0.06 0.01 0.05 0.15 -0.05 21 1 -0.05 -0.13 -0.02 0.12 0.01 -0.02 -0.06 0.11 0.15 22 1 -0.04 -0.22 0.17 0.02 0.12 -0.09 -0.02 -0.07 -0.15 23 1 -0.10 -0.29 0.14 0.10 0.05 -0.03 -0.02 0.00 0.14 24 1 -0.03 -0.01 -0.03 -0.09 0.03 -0.02 -0.05 0.02 0.02 25 1 0.00 -0.04 0.02 -0.09 0.03 -0.04 -0.03 0.04 0.00 26 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.02 0.02 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 28 1 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 29 1 0.03 -0.06 -0.02 -0.02 0.03 0.00 -0.01 0.00 0.00 30 1 -0.06 -0.03 0.03 0.06 0.02 -0.01 0.01 -0.01 0.01 31 1 -0.06 0.03 0.00 0.01 0.01 -0.03 -0.01 0.01 -0.01 32 1 -0.04 0.01 0.00 0.09 -0.01 -0.01 0.03 0.00 0.00 33 1 -0.03 0.01 0.00 0.06 0.00 -0.02 0.02 0.00 -0.01 25 26 27 A A A Frequencies -- 663.1996 710.2070 755.8498 Red. masses -- 5.1963 3.2523 3.5921 Frc consts -- 1.3466 0.9665 1.2091 IR Inten -- 6.7827 34.1323 5.4718 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.00 -0.01 -0.08 0.02 0.00 2 6 0.00 0.00 -0.01 0.01 0.01 -0.04 0.00 0.00 0.06 3 6 -0.03 0.00 -0.03 0.14 -0.09 0.08 0.08 0.06 0.00 4 6 -0.01 -0.03 -0.07 0.04 -0.06 0.04 0.12 0.17 -0.09 5 6 0.23 -0.13 -0.09 -0.05 0.10 -0.01 -0.05 -0.07 0.10 6 6 0.21 0.03 0.14 -0.09 -0.02 0.04 0.00 0.13 0.00 7 6 0.01 0.02 0.07 -0.02 0.10 -0.06 -0.11 -0.17 0.09 8 6 -0.20 0.11 0.07 -0.11 -0.06 -0.02 0.01 0.06 -0.12 9 6 -0.19 -0.04 -0.15 -0.07 0.05 -0.12 -0.06 -0.15 -0.03 10 1 -0.10 -0.08 -0.17 -0.17 0.09 -0.09 -0.18 -0.22 0.04 11 1 -0.16 0.14 0.09 -0.15 -0.20 0.05 0.14 0.31 -0.21 12 6 -0.02 0.03 0.14 0.11 0.03 0.09 0.03 0.02 0.08 13 6 -0.01 0.09 0.00 0.03 -0.02 0.02 0.01 -0.01 0.02 14 1 0.02 0.04 -0.12 0.02 -0.19 -0.04 0.00 -0.19 -0.04 15 1 -0.04 0.30 -0.13 -0.05 0.13 -0.06 -0.08 0.18 -0.08 16 1 0.03 -0.12 -0.06 0.00 -0.08 -0.04 -0.04 -0.09 -0.06 17 6 -0.03 -0.07 0.10 0.19 -0.05 0.04 0.08 -0.01 -0.03 18 8 -0.03 -0.13 -0.08 -0.08 0.05 -0.01 -0.01 0.05 0.02 19 1 0.13 -0.44 -0.08 0.46 0.01 0.36 0.09 0.19 0.14 20 8 0.04 0.14 -0.02 -0.04 -0.04 -0.07 0.00 -0.05 -0.05 21 1 -0.04 0.09 0.11 0.06 0.04 0.10 0.01 0.08 0.05 22 1 0.13 0.07 0.16 -0.15 -0.18 0.13 0.12 0.34 -0.14 23 1 0.20 -0.15 -0.11 -0.14 0.08 -0.08 -0.18 -0.22 0.12 24 1 -0.06 0.01 -0.13 0.20 -0.08 0.08 -0.01 0.07 -0.18 25 1 -0.01 -0.11 -0.02 0.19 -0.05 0.07 0.08 -0.11 0.03 26 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 27 1 0.00 -0.02 0.00 0.01 0.06 0.02 0.01 -0.09 -0.04 28 1 0.00 -0.01 0.00 0.01 -0.03 0.01 0.00 -0.01 -0.01 29 1 0.00 0.01 0.00 0.01 0.04 0.03 0.01 -0.13 -0.04 30 1 0.02 0.01 -0.01 -0.07 -0.01 -0.02 -0.05 -0.03 0.07 31 1 0.01 0.00 0.00 0.10 -0.07 0.07 -0.11 0.04 -0.03 32 1 0.01 0.00 0.00 -0.15 0.01 0.03 -0.03 0.00 -0.01 33 1 0.02 0.00 0.00 -0.07 -0.02 0.06 -0.09 0.03 -0.03 28 29 30 A A A Frequencies -- 793.5689 820.6430 834.9171 Red. masses -- 2.4491 3.2749 2.9111 Frc consts -- 0.9087 1.2995 1.1956 IR Inten -- 15.5264 8.7717 1.0721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.02 0.12 -0.05 -0.01 0.03 -0.02 0.02 2 6 0.00 0.01 0.09 -0.04 -0.05 -0.10 -0.02 0.00 0.01 3 6 -0.03 0.12 -0.09 -0.15 -0.11 0.02 -0.12 0.05 -0.07 4 6 0.00 -0.03 0.01 0.00 0.05 -0.03 -0.03 -0.08 0.05 5 6 0.00 -0.01 0.06 0.03 0.01 0.04 0.06 0.05 0.04 6 6 0.00 -0.03 0.10 0.05 0.04 0.05 0.06 0.03 0.07 7 6 -0.02 0.08 -0.05 -0.06 -0.08 0.03 -0.03 0.06 -0.04 8 6 0.02 -0.07 0.01 0.06 0.01 -0.02 0.04 -0.07 -0.06 9 6 0.03 -0.04 -0.01 0.05 -0.02 0.00 0.02 -0.02 -0.06 10 1 0.14 0.31 -0.20 0.02 -0.20 0.08 0.01 0.08 -0.10 11 1 0.16 0.16 -0.06 0.13 0.02 0.03 0.07 -0.14 0.02 12 6 -0.04 -0.02 -0.08 -0.10 -0.04 -0.05 -0.11 0.04 0.17 13 6 -0.01 0.02 -0.03 -0.04 0.06 -0.03 -0.02 -0.09 0.08 14 1 0.01 0.22 0.02 0.00 0.29 -0.02 0.06 -0.06 -0.17 15 1 0.08 -0.15 0.07 0.07 -0.08 0.04 0.02 0.25 -0.15 16 1 0.06 0.06 0.06 0.07 0.02 0.05 0.12 -0.54 -0.02 17 6 0.15 -0.05 0.11 0.20 -0.06 0.09 -0.04 0.02 -0.13 18 8 -0.04 0.01 -0.03 -0.03 0.05 -0.02 0.04 0.08 0.03 19 1 0.12 -0.07 0.05 0.12 0.05 0.09 0.00 0.31 0.09 20 8 -0.05 0.02 -0.02 -0.04 -0.01 -0.05 0.05 -0.07 -0.07 21 1 -0.11 -0.13 0.01 -0.21 -0.13 0.04 -0.10 0.18 0.08 22 1 0.14 0.24 -0.08 0.12 0.04 0.02 0.09 -0.26 0.18 23 1 0.10 0.40 -0.19 -0.02 -0.14 0.13 0.05 0.01 0.08 24 1 -0.02 0.14 -0.16 -0.23 -0.16 0.25 -0.10 0.05 -0.02 25 1 -0.05 0.01 -0.07 -0.21 0.12 -0.01 -0.13 0.09 -0.08 26 6 0.01 -0.10 0.00 -0.03 0.17 0.01 0.00 0.00 0.00 27 1 0.00 -0.17 -0.06 0.00 0.32 0.09 0.00 0.00 0.00 28 1 -0.01 0.03 -0.02 0.03 0.03 0.03 0.00 0.02 0.00 29 1 -0.01 -0.16 -0.07 0.02 0.19 0.08 -0.01 -0.01 -0.01 30 1 0.10 0.03 0.06 -0.05 -0.03 -0.09 0.10 0.03 -0.02 31 1 -0.21 0.08 -0.11 0.18 -0.03 0.08 -0.09 0.05 -0.06 32 1 0.16 -0.02 -0.03 -0.04 0.03 0.02 0.16 -0.01 -0.02 33 1 -0.05 0.04 -0.10 0.24 -0.06 0.10 0.08 0.00 -0.05 31 32 33 A A A Frequencies -- 848.0140 850.8629 868.3139 Red. masses -- 2.6775 1.3917 1.8302 Frc consts -- 1.1344 0.5936 0.8130 IR Inten -- 4.2622 0.8009 15.6222 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 0.01 -0.01 0.00 0.03 -0.01 -0.02 2 6 -0.03 -0.04 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 -0.04 3 6 -0.08 -0.03 -0.01 -0.02 0.01 -0.01 0.03 -0.02 0.09 4 6 0.04 0.04 -0.01 0.00 -0.01 0.01 0.02 0.10 -0.05 5 6 -0.06 0.01 0.13 0.00 0.08 0.00 0.01 -0.07 -0.03 6 6 -0.01 -0.01 0.14 0.02 0.08 0.00 -0.02 -0.06 -0.03 7 6 0.00 0.06 -0.04 -0.01 0.00 0.00 0.03 0.09 -0.04 8 6 0.03 -0.07 -0.10 -0.01 -0.08 0.00 -0.03 -0.04 0.07 9 6 -0.02 -0.05 -0.11 -0.02 -0.08 0.00 -0.02 -0.06 0.07 10 1 -0.13 -0.05 -0.07 0.10 0.41 -0.24 0.17 0.42 -0.20 11 1 0.08 -0.10 -0.05 0.16 0.38 -0.22 0.10 0.42 -0.18 12 6 0.14 0.04 -0.01 0.05 0.00 -0.03 -0.06 0.02 0.04 13 6 0.05 -0.03 0.00 0.02 0.01 -0.01 -0.01 -0.05 0.03 14 1 -0.02 -0.32 0.07 -0.02 -0.08 0.05 0.03 0.08 -0.06 15 1 -0.09 0.00 0.01 -0.04 -0.03 0.03 0.05 0.02 -0.03 16 1 -0.12 0.17 -0.05 -0.06 0.14 -0.01 0.08 -0.23 0.02 17 6 -0.11 0.03 -0.01 -0.02 0.01 0.02 -0.02 0.00 -0.03 18 8 0.00 -0.06 0.01 -0.01 -0.03 0.00 0.01 0.02 0.01 19 1 -0.06 -0.15 -0.07 -0.01 -0.08 -0.03 -0.01 0.07 0.01 20 8 0.01 0.03 0.06 -0.01 0.02 0.02 0.01 -0.01 -0.02 21 1 0.23 0.07 -0.06 0.08 0.00 -0.04 -0.05 0.04 0.02 22 1 0.21 0.39 -0.13 -0.10 -0.40 0.26 0.01 0.22 -0.16 23 1 0.01 0.43 -0.15 -0.17 -0.37 0.23 0.11 0.17 -0.15 24 1 -0.17 -0.06 0.09 -0.03 0.01 -0.01 -0.10 -0.02 -0.10 25 1 -0.12 0.05 -0.02 -0.03 0.00 0.00 0.05 -0.21 0.12 26 6 -0.02 0.08 0.01 0.00 0.01 0.00 -0.01 0.05 -0.01 27 1 0.00 0.18 0.04 0.00 0.02 0.01 -0.01 0.10 0.06 28 1 0.02 0.03 0.01 0.00 0.00 0.00 0.00 -0.07 0.02 29 1 0.02 0.05 0.02 0.00 0.02 0.01 0.00 0.11 0.07 30 1 -0.02 -0.02 -0.04 0.00 -0.01 0.00 -0.18 -0.10 0.01 31 1 0.04 0.01 0.02 0.00 0.01 0.00 0.15 -0.03 0.10 32 1 0.01 0.02 0.01 0.02 0.00 0.00 -0.17 0.04 0.02 33 1 0.15 -0.03 0.04 0.03 0.00 0.00 0.08 -0.03 0.09 34 35 36 A A A Frequencies -- 893.9498 932.0968 950.6000 Red. masses -- 1.5594 1.2519 1.8760 Frc consts -- 0.7342 0.6408 0.9988 IR Inten -- 2.7863 1.9151 0.3720 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.05 0.02 0.07 -0.07 0.12 -0.01 2 6 0.00 0.05 -0.03 -0.06 0.00 0.01 0.13 0.08 -0.02 3 6 -0.06 0.11 0.11 0.04 0.01 -0.02 -0.09 -0.12 0.04 4 6 -0.03 -0.04 0.03 0.01 0.00 0.00 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.01 0.03 0.01 6 6 -0.01 0.02 0.01 -0.01 0.00 -0.01 0.01 -0.03 0.04 7 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.01 8 6 0.05 -0.01 -0.03 -0.01 0.01 0.01 0.01 -0.04 0.00 9 6 0.02 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.00 10 1 -0.01 -0.14 0.01 0.00 0.01 0.01 -0.01 -0.06 0.03 11 1 0.05 -0.16 0.09 -0.02 0.02 -0.01 0.07 0.16 -0.10 12 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 13 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 14 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.04 0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 22 1 -0.04 -0.03 0.05 -0.01 0.00 -0.01 0.11 0.19 -0.09 23 1 -0.03 -0.02 -0.02 0.00 0.00 -0.01 -0.03 -0.13 0.11 24 1 -0.09 0.20 -0.47 0.07 0.02 -0.02 -0.09 -0.14 0.21 25 1 -0.01 -0.46 0.20 0.06 0.03 -0.03 -0.23 0.04 0.04 26 6 0.02 -0.03 -0.06 -0.08 0.01 -0.05 0.05 -0.05 -0.05 27 1 -0.04 -0.10 0.12 0.04 0.48 0.20 -0.02 -0.22 0.03 28 1 -0.04 -0.36 0.03 0.18 -0.40 -0.01 -0.03 -0.20 0.01 29 1 -0.03 0.26 0.16 0.16 -0.10 0.12 -0.04 0.20 0.08 30 1 -0.18 -0.22 0.05 0.18 -0.28 0.00 0.26 -0.01 -0.04 31 1 0.13 -0.03 0.07 -0.05 -0.09 -0.14 0.15 -0.19 -0.04 32 1 -0.07 0.00 0.02 0.42 -0.22 0.00 0.03 -0.17 0.00 33 1 0.03 -0.01 0.04 -0.23 0.04 -0.18 -0.58 0.09 -0.13 37 38 39 A A A Frequencies -- 965.6763 967.7017 982.7580 Red. masses -- 1.4895 1.4345 1.3813 Frc consts -- 0.8184 0.7915 0.7860 IR Inten -- 0.0413 0.0767 0.1102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 0.04 0.03 -0.03 0.00 0.01 -0.01 0.00 2 6 0.05 -0.09 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 3 6 0.02 0.00 -0.01 0.01 0.04 -0.02 0.00 0.01 0.00 4 6 0.01 0.00 0.00 -0.01 -0.03 0.02 0.00 -0.01 0.01 5 6 0.00 0.01 -0.01 0.04 0.10 -0.06 -0.01 -0.04 0.01 6 6 -0.01 -0.02 0.00 -0.03 -0.10 0.05 0.01 0.04 -0.02 7 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 8 6 -0.01 0.00 0.01 -0.01 -0.02 0.01 -0.03 -0.10 0.06 9 6 0.00 0.01 0.00 0.01 0.03 -0.01 0.03 0.10 -0.05 10 1 -0.01 -0.01 0.02 -0.05 -0.16 0.09 -0.16 -0.55 0.29 11 1 -0.01 0.03 -0.01 0.05 0.15 -0.07 0.19 0.57 -0.28 12 6 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 0.02 -0.02 13 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 14 1 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.04 -0.01 15 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.02 -0.01 16 1 0.00 -0.01 0.00 0.01 -0.05 0.00 0.00 -0.04 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 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 -0.01 0.00 -0.01 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 -0.01 0.04 -0.02 -0.02 0.06 -0.04 22 1 0.01 0.07 -0.05 0.16 0.53 -0.29 -0.06 -0.18 0.10 23 1 -0.03 -0.08 0.03 -0.18 -0.56 0.30 0.06 0.17 -0.11 24 1 0.03 0.00 0.00 0.07 0.06 -0.07 0.03 0.02 -0.03 25 1 0.06 -0.01 -0.01 0.06 0.00 -0.02 0.02 0.00 0.00 26 6 0.05 0.11 -0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 27 1 -0.07 -0.15 0.11 0.01 0.04 -0.03 0.00 0.00 0.00 28 1 -0.11 -0.11 0.06 0.02 0.06 -0.01 -0.01 0.01 0.00 29 1 -0.11 0.50 0.16 0.02 -0.12 -0.04 0.00 -0.01 -0.01 30 1 0.20 -0.25 0.00 -0.09 0.05 0.01 -0.02 0.01 0.00 31 1 -0.52 0.26 -0.17 0.01 0.02 0.02 -0.02 0.02 0.00 32 1 0.18 0.09 -0.06 0.00 0.03 0.00 0.00 0.02 0.00 33 1 0.23 0.03 -0.11 0.13 -0.02 0.04 0.05 -0.01 0.01 40 41 42 A A A Frequencies -- 1008.0393 1041.2214 1078.5820 Red. masses -- 1.9926 2.8740 2.2190 Frc consts -- 1.1930 1.8358 1.5209 IR Inten -- 2.1149 4.7271 69.2449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.04 3 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.03 4 6 0.00 0.01 0.01 0.03 -0.02 0.00 0.00 0.01 0.04 5 6 -0.03 0.03 0.02 -0.05 0.11 0.17 0.05 -0.03 -0.02 6 6 0.00 -0.02 -0.01 -0.01 -0.09 -0.17 -0.02 -0.02 -0.05 7 6 0.07 0.02 0.02 0.04 -0.01 0.00 -0.05 0.01 0.04 8 6 -0.01 -0.05 -0.02 -0.05 0.11 0.17 0.02 0.00 -0.01 9 6 -0.04 0.00 -0.07 0.00 -0.09 -0.18 -0.01 -0.01 -0.03 10 1 -0.14 -0.08 0.00 0.31 -0.23 -0.26 -0.08 0.01 -0.02 11 1 0.03 0.14 -0.14 0.18 0.13 0.36 0.16 -0.02 0.13 12 6 0.04 -0.13 0.14 -0.01 0.00 -0.02 -0.04 0.19 0.08 13 6 -0.08 0.11 -0.07 -0.01 -0.01 0.02 0.03 -0.11 -0.09 14 1 -0.04 0.53 0.06 0.01 -0.01 -0.04 -0.04 -0.03 0.23 15 1 0.13 -0.21 0.10 0.00 0.06 -0.03 0.03 -0.53 0.19 16 1 0.10 0.19 0.12 0.01 -0.08 -0.01 0.00 0.29 0.09 17 6 -0.06 0.01 -0.06 0.00 0.00 0.00 0.05 0.08 -0.02 18 8 0.02 0.03 0.00 0.00 0.00 0.00 -0.02 -0.10 -0.02 19 1 0.02 0.07 0.02 0.00 -0.01 0.00 -0.01 0.24 0.12 20 8 0.03 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.23 -0.50 0.32 -0.06 0.08 -0.06 -0.09 -0.11 0.27 22 1 0.00 0.06 -0.04 0.30 -0.23 -0.25 -0.09 -0.02 -0.02 23 1 -0.01 0.01 0.05 0.19 0.13 0.38 0.19 -0.01 0.08 24 1 -0.02 -0.01 0.01 0.00 0.01 -0.01 -0.22 -0.03 -0.01 25 1 0.05 0.02 -0.01 -0.09 -0.01 0.01 0.21 -0.02 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 27 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.03 -0.04 28 1 0.00 0.02 0.00 -0.01 -0.03 0.00 0.02 0.12 -0.01 29 1 0.00 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.09 -0.05 30 1 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.14 0.07 -0.07 31 1 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.04 -0.01 -0.04 32 1 0.02 0.00 0.00 -0.02 0.01 0.00 0.07 -0.03 0.00 33 1 0.00 0.00 -0.01 0.01 0.00 0.01 -0.05 0.02 -0.04 43 44 45 A A A Frequencies -- 1094.2828 1102.9735 1131.2309 Red. masses -- 1.5670 1.7507 2.1802 Frc consts -- 1.1056 1.2549 1.6438 IR Inten -- 13.9127 25.6530 2.0711 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.05 -0.07 0.10 2 6 -0.03 0.02 0.04 -0.05 0.05 0.07 -0.14 0.17 -0.07 3 6 0.00 -0.01 -0.04 0.02 -0.04 -0.07 -0.04 -0.09 0.06 4 6 0.02 -0.01 -0.04 0.01 -0.01 -0.05 0.04 0.05 0.00 5 6 0.01 0.00 0.02 -0.03 0.02 0.03 0.03 -0.03 0.00 6 6 0.01 -0.01 0.01 0.03 0.01 0.02 -0.03 -0.01 -0.03 7 6 -0.04 0.03 -0.06 0.04 -0.04 0.01 -0.02 0.02 0.01 8 6 -0.03 0.01 0.03 -0.02 0.01 -0.02 0.02 0.00 0.00 9 6 0.03 0.02 0.05 -0.01 0.01 0.03 -0.02 -0.01 0.00 10 1 0.12 -0.01 0.02 -0.01 0.04 0.02 -0.13 0.11 -0.01 11 1 -0.06 0.06 -0.03 -0.20 -0.03 -0.13 0.12 0.01 0.09 12 6 -0.06 -0.05 0.08 0.03 0.11 0.00 0.00 -0.01 -0.01 13 6 0.11 0.04 -0.04 -0.07 -0.07 -0.02 0.01 0.00 0.00 14 1 -0.04 -0.40 0.17 0.00 0.31 -0.02 0.00 -0.02 0.00 15 1 -0.22 -0.01 0.07 0.17 -0.22 0.04 -0.01 0.01 0.00 16 1 -0.20 0.45 -0.09 0.15 -0.18 0.12 -0.01 0.01 -0.01 17 6 -0.01 0.00 -0.02 0.03 0.06 -0.01 -0.01 -0.03 0.01 18 8 0.01 0.00 0.00 -0.01 -0.06 -0.01 0.00 0.03 0.01 19 1 0.00 0.10 0.03 0.00 0.10 0.06 0.00 -0.07 -0.04 20 8 0.02 -0.02 -0.03 -0.01 0.01 0.02 0.00 0.00 -0.01 21 1 -0.33 -0.18 0.23 0.10 0.02 0.04 0.08 0.02 -0.04 22 1 0.15 -0.02 -0.05 0.13 -0.07 0.02 -0.14 0.05 0.00 23 1 -0.01 0.01 -0.01 -0.09 0.03 -0.02 0.14 0.03 0.04 24 1 0.22 0.02 0.02 0.42 0.03 0.05 0.19 -0.03 0.05 25 1 -0.25 0.04 -0.01 -0.38 0.08 -0.02 0.12 0.08 0.00 26 6 0.01 -0.01 -0.03 0.02 -0.02 -0.06 0.06 -0.07 -0.04 27 1 -0.02 -0.05 0.05 -0.03 -0.09 0.08 -0.02 -0.31 -0.05 28 1 -0.03 -0.14 0.01 -0.05 -0.23 0.01 -0.10 -0.11 0.00 29 1 -0.01 0.10 0.05 -0.01 0.17 0.09 -0.09 0.12 -0.03 30 1 -0.15 -0.05 0.08 -0.25 -0.07 0.13 -0.09 0.47 -0.13 31 1 0.04 0.01 0.04 0.06 0.02 0.07 -0.22 0.09 -0.10 32 1 -0.06 0.03 0.00 -0.08 0.05 0.00 0.43 -0.01 -0.01 33 1 0.06 -0.02 0.05 0.12 -0.03 0.07 0.25 0.00 -0.11 46 47 48 A A A Frequencies -- 1145.2985 1157.2771 1189.0293 Red. masses -- 1.6143 2.0593 1.7687 Frc consts -- 1.2476 1.6250 1.4733 IR Inten -- 62.5472 158.7361 9.6979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.00 0.00 -0.01 -0.06 -0.09 -0.04 2 6 0.01 -0.03 0.07 0.00 0.00 0.02 0.15 0.12 0.01 3 6 0.02 0.00 -0.07 0.01 -0.01 -0.02 -0.03 -0.02 0.05 4 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 5 6 0.08 -0.02 0.01 0.03 0.00 0.01 0.00 0.00 0.01 6 6 -0.06 0.00 -0.04 -0.05 0.01 0.01 -0.01 0.00 0.00 7 6 -0.04 0.02 0.02 0.05 0.00 0.00 0.00 0.00 0.00 8 6 0.06 -0.02 -0.01 0.06 -0.02 0.01 0.00 0.00 0.00 9 6 -0.05 0.01 -0.01 -0.06 0.00 -0.02 0.00 0.00 0.01 10 1 -0.35 0.14 0.07 -0.31 0.12 0.04 -0.02 0.02 0.01 11 1 0.30 -0.01 0.19 0.26 0.01 0.15 -0.02 0.00 -0.01 12 6 0.00 0.03 0.00 0.00 -0.11 -0.05 0.00 0.00 0.00 13 6 0.01 -0.01 -0.02 -0.01 0.05 0.07 0.00 0.00 0.00 14 1 -0.01 -0.01 0.04 0.03 -0.08 -0.13 0.00 0.00 0.00 15 1 0.00 -0.08 0.03 -0.05 0.30 -0.09 0.00 0.00 0.00 16 1 0.00 0.06 0.00 -0.03 -0.17 -0.06 0.00 0.00 0.00 17 6 -0.03 -0.09 0.03 0.06 0.16 -0.04 0.00 0.00 0.00 18 8 0.01 0.07 0.03 -0.01 -0.12 -0.05 0.00 0.00 0.00 19 1 -0.02 -0.22 -0.11 0.04 0.39 0.19 0.00 -0.01 0.00 20 8 0.01 -0.01 -0.02 -0.02 0.01 0.05 0.00 0.00 0.00 21 1 0.20 0.08 -0.08 -0.32 -0.16 0.06 0.00 0.00 0.00 22 1 -0.28 0.09 0.02 -0.35 0.18 0.08 -0.01 0.00 0.00 23 1 0.42 0.01 0.28 0.19 0.01 0.14 0.02 0.00 0.02 24 1 0.15 0.00 0.06 0.06 0.00 0.02 0.04 0.00 0.01 25 1 -0.21 0.07 -0.04 -0.05 0.03 -0.02 -0.23 -0.10 0.10 26 6 0.00 0.02 -0.03 0.00 0.00 -0.01 -0.11 -0.04 -0.03 27 1 -0.01 0.04 0.07 0.00 0.00 0.02 0.03 0.35 0.05 28 1 0.00 -0.11 0.00 0.00 -0.04 0.00 0.23 -0.22 -0.06 29 1 0.02 0.07 0.06 0.00 0.02 0.02 0.17 -0.29 0.04 30 1 -0.09 -0.15 0.11 -0.03 -0.02 0.03 0.33 0.24 -0.05 31 1 0.11 -0.02 0.07 0.02 0.00 0.02 -0.23 0.22 0.05 32 1 -0.18 0.02 0.00 -0.04 0.01 0.00 -0.17 0.27 -0.06 33 1 -0.02 -0.02 0.08 0.01 -0.01 0.02 0.35 -0.06 0.06 49 50 51 A A A Frequencies -- 1205.9929 1214.6262 1227.4767 Red. masses -- 2.3178 1.3502 2.2390 Frc consts -- 1.9862 1.1736 1.9876 IR Inten -- 12.5603 4.0051 2.0822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.02 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.06 3 6 0.05 -0.02 0.02 -0.01 0.01 -0.01 -0.09 0.04 -0.02 4 6 -0.11 0.02 -0.04 0.02 -0.01 0.01 0.25 -0.07 0.04 5 6 -0.05 0.04 0.05 0.06 -0.01 0.02 0.03 0.01 0.03 6 6 0.02 0.03 0.07 -0.06 0.02 0.00 -0.06 -0.01 -0.05 7 6 0.23 -0.06 0.03 -0.08 0.02 -0.01 0.09 -0.03 0.00 8 6 0.05 -0.03 -0.02 -0.07 0.00 -0.04 -0.05 0.04 0.04 9 6 -0.05 -0.02 -0.07 0.08 -0.02 0.01 0.01 0.00 0.00 10 1 0.18 -0.12 -0.14 0.49 -0.21 -0.10 -0.36 0.15 0.11 11 1 -0.25 -0.06 -0.27 -0.37 -0.02 -0.27 -0.27 0.02 -0.13 12 6 -0.10 0.05 -0.01 0.04 -0.02 0.00 -0.01 0.02 0.00 13 6 0.03 -0.03 -0.03 -0.01 0.01 0.01 0.00 -0.01 -0.01 14 1 -0.01 -0.04 0.07 0.00 0.03 -0.02 -0.01 0.04 0.02 15 1 -0.07 -0.09 0.03 0.03 0.04 -0.02 0.00 -0.04 0.01 16 1 -0.05 0.14 -0.02 0.02 -0.05 0.01 0.00 0.04 0.01 17 6 -0.01 -0.04 0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 18 8 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 0.01 0.01 19 1 -0.02 -0.15 -0.07 0.01 0.06 0.03 -0.01 -0.09 -0.04 20 8 0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.01 21 1 -0.44 0.18 -0.01 0.15 -0.08 0.01 -0.21 0.09 0.00 22 1 -0.44 0.25 0.20 -0.36 0.15 0.07 -0.40 0.14 0.04 23 1 0.11 0.07 0.19 0.42 0.03 0.29 -0.22 -0.02 -0.17 24 1 0.12 0.00 0.00 -0.06 -0.01 0.01 -0.20 0.02 -0.06 25 1 0.15 -0.01 0.01 -0.02 0.00 0.00 -0.46 -0.08 0.05 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 27 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 -0.06 28 1 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.11 0.01 29 1 0.00 -0.01 0.00 0.00 0.02 0.01 -0.03 -0.04 -0.05 30 1 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.04 -0.07 -0.04 31 1 -0.03 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.03 -0.04 32 1 0.02 0.01 0.00 0.00 0.00 0.00 0.06 -0.04 0.01 33 1 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.05 0.02 -0.05 52 53 54 A A A Frequencies -- 1245.5893 1279.1929 1308.1207 Red. masses -- 1.6677 1.7885 1.5728 Frc consts -- 1.5244 1.7243 1.5857 IR Inten -- 0.8671 5.1243 2.3160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.02 -0.03 -0.14 0.00 0.00 -0.03 0.00 0.00 0.00 3 6 0.01 0.01 0.06 0.00 0.00 0.00 0.02 0.01 0.00 4 6 -0.05 -0.02 -0.09 0.00 0.02 0.03 0.00 -0.02 -0.03 5 6 0.02 0.01 0.03 -0.05 0.00 -0.02 0.03 0.01 0.03 6 6 -0.02 0.02 0.03 0.04 -0.03 -0.04 -0.03 0.02 0.02 7 6 -0.04 -0.02 -0.05 0.05 0.06 0.12 0.00 -0.03 -0.08 8 6 0.03 0.00 0.02 -0.01 -0.02 -0.04 0.02 0.01 0.03 9 6 -0.03 0.03 0.04 0.03 -0.02 -0.03 -0.03 0.02 0.02 10 1 0.01 0.02 0.02 -0.20 0.07 0.03 0.10 -0.04 -0.01 11 1 0.06 0.00 0.03 -0.21 -0.04 -0.20 0.07 0.01 0.07 12 6 0.03 0.00 0.01 -0.15 -0.01 -0.02 0.02 -0.06 0.06 13 6 -0.01 0.00 0.00 0.05 0.01 0.02 -0.01 -0.01 -0.06 14 1 0.00 0.04 0.00 0.01 -0.15 0.03 -0.03 0.13 0.08 15 1 0.03 -0.02 0.00 -0.14 0.08 0.00 0.02 -0.14 0.02 16 1 0.03 -0.02 0.02 -0.11 0.06 -0.09 0.04 0.13 0.05 17 6 -0.01 0.00 0.00 0.02 -0.05 0.03 -0.05 -0.10 0.03 18 8 0.00 0.00 0.00 0.01 -0.01 -0.04 0.03 0.00 -0.06 19 1 0.00 -0.01 0.00 0.05 0.41 0.15 0.09 0.62 0.25 20 8 0.00 0.00 0.00 -0.02 0.03 0.03 -0.01 0.05 0.04 21 1 0.00 -0.01 0.02 0.62 -0.05 -0.18 0.02 0.52 -0.29 22 1 0.10 -0.03 0.00 0.11 -0.05 -0.06 -0.06 0.04 0.03 23 1 0.19 0.04 0.15 0.08 0.02 0.07 -0.07 -0.01 -0.05 24 1 0.51 0.14 -0.17 0.16 0.04 -0.03 -0.16 -0.04 0.03 25 1 -0.40 -0.20 0.16 -0.18 -0.03 0.03 0.04 -0.02 0.00 26 6 -0.01 0.00 0.09 0.00 0.00 0.02 0.00 0.00 -0.01 27 1 0.05 0.02 -0.17 0.01 0.00 -0.03 -0.01 0.00 0.01 28 1 0.02 0.32 0.01 0.00 0.06 0.00 0.00 -0.04 0.00 29 1 -0.05 -0.16 -0.13 -0.01 -0.03 -0.03 0.01 0.01 0.01 30 1 0.02 -0.27 -0.11 0.01 -0.10 -0.01 -0.08 0.09 0.01 31 1 -0.09 -0.04 -0.10 -0.01 -0.01 -0.02 -0.02 0.01 -0.01 32 1 0.14 -0.05 0.00 0.01 0.00 0.00 0.02 0.00 0.00 33 1 -0.03 0.04 -0.12 0.00 0.01 -0.02 -0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 1315.7423 1342.6017 1361.1871 Red. masses -- 1.3133 2.1718 1.4195 Frc consts -- 1.3396 2.3066 1.5496 IR Inten -- 1.7196 0.7227 0.9505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.06 -0.01 -0.01 0.02 -0.01 -0.01 0.01 2 6 0.05 0.00 -0.04 0.04 0.05 -0.03 0.05 0.05 -0.01 3 6 0.12 0.02 -0.03 0.01 -0.03 -0.04 -0.04 -0.03 -0.02 4 6 -0.04 -0.03 -0.02 -0.03 0.09 0.15 0.01 0.02 0.03 5 6 0.00 0.00 0.00 -0.07 -0.01 -0.06 0.06 0.00 0.04 6 6 0.00 0.01 0.01 0.12 -0.05 -0.02 -0.02 0.00 -0.01 7 6 0.00 0.00 0.01 -0.03 0.04 0.06 0.02 -0.05 -0.07 8 6 0.02 0.00 0.00 -0.10 -0.01 -0.08 0.02 0.00 0.01 9 6 -0.01 0.01 0.00 0.08 -0.04 -0.02 -0.07 0.02 0.01 10 1 -0.02 -0.01 0.02 0.14 -0.06 -0.04 0.32 -0.14 -0.10 11 1 -0.02 -0.01 -0.03 0.31 0.03 0.25 0.17 0.01 0.13 12 6 -0.01 0.01 -0.01 0.05 -0.04 0.02 -0.05 0.05 -0.02 13 6 0.01 0.00 0.01 -0.02 0.00 -0.02 0.02 0.00 0.03 14 1 0.01 -0.03 -0.01 -0.02 0.04 0.00 0.02 -0.07 -0.03 15 1 -0.01 0.03 0.00 0.06 -0.08 0.01 -0.04 0.05 0.00 16 1 -0.01 -0.02 -0.01 0.04 0.03 0.04 -0.04 -0.06 -0.05 17 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.08 -0.03 0.01 0.03 0.01 0.00 0.03 0.01 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.06 -0.11 0.04 -0.35 0.30 -0.09 0.37 -0.32 0.11 22 1 0.10 -0.04 -0.01 -0.29 0.15 0.08 -0.24 0.10 0.05 23 1 0.07 0.00 0.06 -0.07 -0.01 -0.07 -0.31 -0.03 -0.25 24 1 -0.53 -0.15 0.18 0.16 -0.01 0.05 0.07 0.00 -0.01 25 1 -0.33 -0.14 0.08 -0.29 0.03 0.00 0.15 0.14 -0.08 26 6 -0.01 0.01 -0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.02 27 1 -0.01 0.00 -0.01 0.02 0.00 -0.07 0.01 0.01 -0.06 28 1 0.04 -0.08 -0.01 0.04 0.06 0.00 0.06 0.05 -0.01 29 1 0.04 -0.03 0.01 0.00 -0.08 -0.03 0.01 -0.05 0.00 30 1 -0.58 0.21 0.06 -0.29 -0.32 0.09 -0.30 -0.31 0.12 31 1 -0.15 0.02 -0.09 -0.06 0.01 -0.03 -0.03 0.02 0.01 32 1 0.14 -0.01 0.02 0.04 0.04 0.00 0.04 0.05 -0.01 33 1 -0.04 0.04 -0.11 0.02 0.01 -0.07 0.03 0.01 -0.04 58 59 60 A A A Frequencies -- 1368.5543 1373.6614 1390.0189 Red. masses -- 1.4599 1.2951 1.9097 Frc consts -- 1.6110 1.4398 2.1740 IR Inten -- 0.6012 4.7597 41.5557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 2 6 0.11 -0.10 0.00 0.05 0.10 -0.01 -0.01 -0.01 0.00 3 6 -0.10 -0.01 0.01 -0.04 -0.03 -0.01 0.01 0.00 0.00 4 6 0.02 0.01 0.00 0.01 -0.03 -0.04 0.00 0.00 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.02 6 6 0.00 0.00 0.00 -0.04 0.02 0.01 -0.02 0.00 0.00 7 6 0.00 0.01 0.02 -0.01 0.02 0.03 0.01 0.00 -0.02 8 6 -0.01 0.00 0.00 0.02 0.00 0.02 0.01 -0.01 0.00 9 6 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.04 0.01 0.01 10 1 -0.07 0.04 0.01 -0.20 0.09 0.04 0.14 -0.07 -0.04 11 1 -0.06 0.00 -0.04 -0.21 -0.02 -0.17 0.04 0.00 0.01 12 6 0.01 -0.01 0.00 0.02 -0.03 0.01 -0.08 -0.10 0.09 13 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.03 -0.05 14 1 0.00 0.01 0.01 -0.01 0.04 0.03 -0.07 -0.04 0.17 15 1 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.10 -0.18 0.10 16 1 0.01 0.01 0.01 0.02 0.04 0.02 0.06 -0.01 -0.01 17 6 0.00 0.01 0.00 0.01 0.02 -0.01 0.11 0.17 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.03 19 1 0.00 -0.01 0.00 0.00 -0.05 -0.02 -0.06 -0.42 -0.16 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 21 1 -0.06 0.06 -0.02 -0.14 0.16 -0.06 0.39 0.51 -0.39 22 1 0.03 -0.01 -0.01 0.23 -0.10 -0.06 -0.02 0.03 -0.02 23 1 0.04 0.02 0.03 0.18 0.02 0.13 -0.11 -0.02 -0.09 24 1 0.42 0.13 -0.15 -0.16 -0.05 -0.01 0.02 0.00 0.00 25 1 0.28 0.11 -0.07 0.37 0.20 -0.12 -0.05 -0.02 0.01 26 6 -0.04 -0.01 -0.03 -0.01 -0.01 0.03 0.00 0.00 0.00 27 1 0.01 0.19 0.07 0.01 -0.05 -0.08 0.00 0.01 0.01 28 1 0.09 0.03 -0.06 0.06 0.04 0.00 -0.01 0.01 0.00 29 1 0.05 0.09 0.14 0.01 -0.09 -0.03 -0.01 0.02 0.01 30 1 -0.53 0.46 0.04 -0.28 -0.55 0.17 0.03 0.04 -0.01 31 1 -0.06 -0.05 -0.10 -0.01 0.04 0.06 0.00 0.00 -0.01 32 1 0.04 -0.07 0.03 0.07 0.09 -0.03 -0.02 0.00 0.00 33 1 -0.10 0.04 -0.07 0.07 0.00 -0.03 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 1402.7810 1414.4923 1422.7461 Red. masses -- 1.2499 1.2193 1.2289 Frc consts -- 1.4491 1.4373 1.4656 IR Inten -- 5.5901 11.0727 6.3012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 -0.01 0.00 0.00 0.00 0.10 -0.02 0.02 2 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 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 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 -0.04 0.02 0.01 0.00 0.00 0.00 11 1 0.01 0.00 0.01 -0.03 0.01 -0.02 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 0.13 -0.02 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.13 -0.52 0.03 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.09 -0.47 0.32 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.22 -0.54 -0.11 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.01 0.05 0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 1 0.01 0.01 -0.01 -0.04 -0.04 0.03 0.00 0.00 0.00 22 1 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.02 0.01 0.03 0.00 0.00 0.00 24 1 0.07 0.02 -0.01 -0.02 0.00 -0.01 0.09 0.02 0.01 25 1 0.01 -0.02 0.00 0.03 0.01 0.00 0.07 -0.02 0.00 26 6 -0.01 0.10 0.01 0.00 0.00 0.00 0.00 0.09 0.02 27 1 -0.14 -0.36 -0.12 0.00 0.00 0.00 -0.12 -0.35 -0.12 28 1 0.09 -0.39 0.08 0.00 0.01 0.00 0.05 -0.38 0.10 29 1 0.16 -0.33 -0.16 0.00 0.00 0.00 0.13 -0.31 -0.20 30 1 -0.04 0.08 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 31 1 0.28 -0.24 0.15 0.00 0.00 0.01 -0.29 0.20 -0.21 32 1 0.35 -0.18 -0.08 0.01 0.00 0.00 -0.39 0.13 0.11 33 1 0.37 0.05 0.11 0.00 0.00 0.00 -0.38 -0.04 -0.12 64 65 66 A A A Frequencies -- 1455.4123 1483.1930 1489.7718 Red. masses -- 2.4121 1.0809 1.0465 Frc consts -- 3.0104 1.4010 1.3685 IR Inten -- 8.5379 0.6580 1.1293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.01 0.04 2 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 -0.04 -0.04 0.04 -0.04 0.01 -0.01 0.01 4 6 -0.01 0.08 0.13 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.13 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.13 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.08 0.13 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.13 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 -0.12 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.28 -0.18 -0.18 -0.02 0.01 0.01 0.01 0.00 -0.01 11 1 -0.25 -0.09 -0.32 0.00 0.00 0.01 -0.01 0.00 -0.01 12 6 0.04 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.05 -0.04 0.00 0.00 0.00 -0.01 -0.02 0.01 15 1 0.08 -0.03 0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 16 1 0.03 -0.02 0.02 0.00 0.00 0.00 0.02 0.01 0.02 17 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.37 0.08 0.01 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.32 -0.20 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.20 -0.09 -0.28 0.00 0.00 0.00 -0.01 0.00 -0.01 24 1 0.17 0.00 0.09 0.17 -0.02 0.50 -0.05 0.01 -0.19 25 1 -0.23 -0.08 0.02 0.19 -0.49 0.03 -0.07 0.18 -0.01 26 6 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.01 -0.04 27 1 0.01 0.02 -0.03 0.04 0.16 0.13 -0.14 -0.13 0.43 28 1 0.01 -0.01 0.00 -0.29 -0.07 0.08 -0.22 0.19 -0.01 29 1 -0.03 0.02 -0.01 -0.12 -0.07 -0.21 0.28 -0.19 0.11 30 1 0.02 0.03 -0.01 -0.04 -0.01 0.01 0.04 -0.02 0.00 31 1 0.00 -0.04 -0.03 0.14 -0.02 0.17 0.13 -0.32 -0.12 32 1 -0.02 -0.04 0.01 0.10 0.32 -0.07 -0.15 0.29 0.02 33 1 0.04 0.01 0.00 -0.06 0.04 -0.24 0.15 0.12 -0.46 67 68 69 A A A Frequencies -- 1491.7659 1496.8268 1500.0093 Red. masses -- 1.0459 1.0660 1.0538 Frc consts -- 1.3714 1.4072 1.3970 IR Inten -- 5.3352 3.7291 8.0408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.03 0.03 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.01 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 0.01 0.01 0.00 0.00 8 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 12 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 13 6 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.03 0.01 0.03 14 1 -0.18 -0.35 0.30 0.01 0.00 -0.04 0.12 -0.26 -0.59 15 1 0.31 0.29 -0.26 0.02 -0.01 0.01 0.62 -0.16 0.00 16 1 0.48 0.16 0.49 -0.02 0.01 -0.01 -0.21 0.32 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 8 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 -0.02 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.04 -0.06 0.00 -0.01 0.01 0.00 0.05 0.06 -0.04 22 1 -0.03 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 23 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.07 0.03 -0.38 0.00 0.00 0.02 25 1 0.00 0.00 0.00 -0.14 0.35 -0.02 0.02 -0.02 0.00 26 6 0.00 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.00 27 1 0.01 0.01 -0.02 0.06 0.20 0.10 -0.01 -0.02 -0.01 28 1 0.00 -0.01 0.00 -0.35 -0.17 0.12 0.03 0.01 -0.01 29 1 -0.02 0.01 -0.01 -0.18 -0.09 -0.32 0.01 0.01 0.02 30 1 0.00 0.00 0.00 -0.04 0.08 -0.01 0.00 0.00 0.00 31 1 0.00 0.02 0.01 0.06 0.23 0.31 0.00 0.00 0.00 32 1 0.01 -0.01 0.00 0.24 0.20 -0.10 0.00 0.00 0.00 33 1 -0.01 -0.01 0.02 -0.24 -0.05 0.03 0.00 0.00 -0.01 70 71 72 A A A Frequencies -- 1505.1461 1510.9820 1546.4682 Red. masses -- 1.0523 1.0490 2.3634 Frc consts -- 1.4046 1.4111 3.3302 IR Inten -- 4.4016 13.1633 25.5913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.01 0.02 0.02 -0.03 0.00 0.00 0.00 3 6 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.03 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.03 -0.11 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.07 0.07 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.14 -0.03 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.03 -0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.06 0.07 10 1 0.01 -0.01 0.00 0.01 0.00 -0.01 0.41 -0.15 -0.06 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.41 0.01 0.27 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.00 0.00 -0.02 -0.06 0.02 15 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.04 0.02 -0.02 16 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.05 0.01 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 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 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.42 -0.16 -0.05 23 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.39 0.01 0.25 24 1 0.03 0.01 0.01 0.05 -0.01 0.11 -0.04 0.01 -0.03 25 1 -0.03 -0.04 0.01 0.02 -0.12 0.01 -0.03 0.03 -0.01 26 6 -0.03 0.01 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 27 1 -0.10 -0.26 -0.07 -0.14 -0.11 0.49 0.01 0.01 -0.01 28 1 0.36 0.17 -0.12 -0.28 0.23 -0.01 0.00 -0.01 0.00 29 1 0.24 0.07 0.34 0.28 -0.24 0.08 -0.02 0.01 -0.01 30 1 0.03 0.03 -0.03 -0.06 -0.06 -0.01 0.01 0.00 0.00 31 1 0.13 0.24 0.39 -0.15 0.27 0.04 0.01 -0.01 0.00 32 1 0.28 0.36 -0.12 0.11 -0.31 0.00 0.00 0.01 0.00 33 1 -0.31 -0.04 -0.08 -0.10 -0.11 0.42 0.00 0.00 -0.02 73 74 75 A A A Frequencies -- 1608.7764 1649.1898 1796.4417 Red. masses -- 5.7777 5.5930 9.2734 Frc consts -- 8.8104 8.9626 17.6326 IR Inten -- 0.0402 1.3192 281.9847 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 4 6 -0.04 0.17 0.29 0.20 -0.04 0.04 0.00 0.00 0.00 5 6 -0.07 -0.08 -0.19 -0.26 0.01 -0.13 0.01 0.00 0.00 6 6 -0.11 0.12 0.15 0.27 -0.09 0.00 -0.01 0.00 0.00 7 6 0.03 -0.17 -0.29 -0.18 0.04 -0.04 0.02 -0.01 0.00 8 6 0.07 0.08 0.20 0.26 -0.01 0.12 -0.01 0.00 0.00 9 6 0.11 -0.12 -0.16 -0.28 0.09 0.00 0.01 0.00 0.00 10 1 -0.30 0.06 -0.06 0.30 -0.17 -0.15 -0.02 0.01 0.00 11 1 -0.32 0.06 -0.10 -0.26 -0.07 -0.29 -0.03 -0.01 0.00 12 6 -0.02 0.02 0.03 0.02 -0.01 0.01 0.01 -0.01 -0.05 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 14 1 0.01 0.00 -0.03 0.01 0.03 0.00 -0.02 -0.01 0.03 15 1 0.02 -0.03 0.01 -0.02 0.00 0.00 -0.04 -0.02 0.04 16 1 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.03 -0.11 -0.02 17 6 0.00 0.01 -0.01 0.00 0.02 0.01 -0.25 0.30 0.58 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.05 19 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.05 0.45 0.18 20 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.14 -0.21 -0.35 21 1 0.27 -0.07 0.01 0.02 0.00 -0.01 0.18 0.09 -0.13 22 1 0.29 -0.06 0.06 -0.29 0.17 0.14 0.02 -0.01 -0.01 23 1 0.29 -0.05 0.08 0.26 0.08 0.28 0.00 0.00 -0.01 24 1 0.16 0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 25 1 -0.24 0.04 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 28 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 31 1 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 32 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 2996.6606 3010.4185 3012.9510 Red. masses -- 1.0813 1.0530 1.0393 Frc consts -- 5.7212 5.6226 5.5588 IR Inten -- 3.5322 11.1959 43.3690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 0.01 -0.01 0.03 -0.01 0.01 2 6 -0.02 -0.01 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.02 0.02 -0.04 0.03 0.01 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 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 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.02 0.01 -0.12 0.61 0.11 -0.05 0.23 0.04 25 1 -0.04 -0.05 -0.24 -0.08 -0.11 -0.53 -0.03 -0.04 -0.22 26 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 27 1 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.26 0.08 -0.06 28 1 -0.04 -0.03 -0.17 0.02 0.01 0.08 0.10 0.09 0.50 29 1 0.01 0.00 0.00 0.02 0.01 -0.02 0.22 0.17 -0.20 30 1 0.19 0.14 0.91 -0.02 -0.02 -0.11 0.00 0.00 0.00 31 1 0.02 0.02 -0.02 0.15 0.13 -0.14 -0.21 -0.17 0.19 32 1 -0.03 -0.02 -0.12 0.08 0.05 0.36 -0.10 -0.06 -0.43 33 1 0.00 -0.04 -0.01 0.02 -0.27 -0.06 -0.03 0.32 0.08 79 80 81 A A A Frequencies -- 3019.4205 3039.1272 3046.9777 Red. masses -- 1.0421 1.0359 1.1031 Frc consts -- 5.5979 5.6370 6.0337 IR Inten -- 46.4083 25.0376 16.3477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.07 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 0.04 -0.02 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.65 -0.10 0.19 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.08 -0.23 -0.38 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.36 -0.18 0.41 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 -0.02 -0.03 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 0.01 -0.01 -0.01 24 1 0.06 -0.32 -0.06 0.00 0.01 0.00 -0.13 0.62 0.10 25 1 0.03 0.04 0.20 0.00 0.00 0.00 0.11 0.12 0.70 26 6 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 27 1 -0.29 0.10 -0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 28 1 0.10 0.10 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.04 29 1 0.24 0.19 -0.22 0.00 0.00 0.00 0.05 0.04 -0.04 30 1 0.03 0.02 0.17 0.00 0.00 0.00 0.03 0.02 0.14 31 1 0.19 0.16 -0.17 0.00 0.00 0.00 0.03 0.03 -0.02 32 1 0.08 0.05 0.34 0.00 0.00 0.00 -0.02 -0.01 -0.09 33 1 0.03 -0.30 -0.07 0.00 0.00 0.00 0.01 -0.12 -0.02 82 83 84 A A A Frequencies -- 3064.4936 3068.9814 3075.9633 Red. masses -- 1.0842 1.0997 1.0995 Frc consts -- 5.9990 6.1024 6.1293 IR Inten -- 6.7158 9.0619 58.5362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 0.07 0.00 0.04 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 -0.08 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.20 0.50 0.82 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 -0.03 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 -0.01 0.00 0.01 24 1 0.00 0.00 0.00 0.01 -0.03 0.00 0.02 -0.09 -0.01 25 1 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 -0.11 26 6 0.00 0.00 0.00 0.01 0.02 -0.06 -0.01 -0.02 0.06 27 1 0.00 0.00 0.00 0.15 -0.05 0.02 -0.13 0.04 -0.01 28 1 0.00 0.00 0.00 0.09 0.08 0.38 -0.09 -0.09 -0.42 29 1 0.00 0.00 0.00 -0.33 -0.26 0.27 0.34 0.27 -0.29 30 1 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.04 -0.03 -0.20 31 1 0.00 0.00 0.00 0.25 0.20 -0.20 0.07 0.06 -0.05 32 1 0.00 0.00 0.00 -0.13 -0.07 -0.52 -0.11 -0.05 -0.43 33 1 0.00 0.00 0.00 0.03 -0.35 -0.06 0.05 -0.47 -0.10 85 86 87 A A A Frequencies -- 3081.2315 3093.3628 3101.1494 Red. masses -- 1.1014 1.1003 1.1020 Frc consts -- 6.1607 6.2033 6.2443 IR Inten -- 42.6445 35.1117 27.7429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.02 0.01 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.65 -0.11 0.21 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.10 0.17 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.23 -0.50 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.05 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 26 6 0.00 -0.01 0.02 -0.09 0.00 -0.01 0.00 0.00 0.00 27 1 -0.09 0.03 -0.02 0.81 -0.29 0.18 -0.01 0.00 0.00 28 1 -0.03 -0.03 -0.13 0.02 0.04 0.18 0.00 0.00 0.00 29 1 0.09 0.08 -0.08 0.26 0.22 -0.25 0.00 0.00 0.00 30 1 -0.01 -0.01 -0.05 0.01 0.01 0.03 0.00 0.00 0.00 31 1 0.50 0.39 -0.43 0.03 0.02 -0.02 0.00 0.00 0.00 32 1 -0.03 -0.03 -0.10 0.00 0.00 0.01 0.00 0.00 0.00 33 1 -0.06 0.56 0.14 0.00 0.03 0.01 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 3121.9654 3148.4210 3154.7553 Red. masses -- 1.1014 1.0868 1.0880 Frc consts -- 6.3246 6.3470 6.3801 IR Inten -- 12.4466 11.8425 11.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 0.04 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 -0.02 -0.05 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 -0.02 0.02 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.07 10 1 0.00 0.00 0.01 0.01 0.01 0.03 0.34 0.31 0.79 11 1 0.02 -0.02 -0.02 0.02 -0.01 -0.02 0.21 -0.20 -0.25 12 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.18 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.14 0.45 0.71 0.00 0.01 0.01 0.00 -0.01 -0.02 16 1 -0.28 -0.15 0.31 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.08 0.13 0.01 0.01 0.02 0.00 0.00 0.00 22 1 -0.01 -0.01 -0.02 0.23 0.22 0.53 0.01 0.01 0.02 23 1 0.00 0.00 0.00 0.43 -0.41 -0.50 -0.04 0.04 0.05 24 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 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 0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3165.5523 3176.6212 3746.0786 Red. masses -- 1.0936 1.0930 1.0641 Frc consts -- 6.4568 6.4981 8.7980 IR Inten -- 16.3960 3.4853 71.3362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.02 -0.06 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 0.01 0.00 -0.01 0.05 -0.04 -0.05 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.02 0.15 0.13 0.33 0.00 0.00 0.00 11 1 -0.06 0.05 0.07 -0.52 0.47 0.59 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.05 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.56 -0.31 0.77 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.30 0.27 0.66 -0.02 -0.02 -0.05 0.00 0.00 0.00 23 1 -0.35 0.33 0.39 0.04 -0.03 -0.04 0.00 0.00 0.00 24 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Molecular mass: 206.13068 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1140.951832 7501.139351 7668.957253 X 0.999966 -0.003462 0.007459 Y 0.003686 0.999534 -0.030295 Z -0.007350 0.030321 0.999513 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07591 0.01155 0.01129 Rotational constants (GHZ): 1.58179 0.24060 0.23533 Zero-point vibrational energy 743820.6 (Joules/Mol) 177.77739 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.22 49.75 62.84 79.10 85.56 (Kelvin) 146.98 234.77 308.81 320.85 325.84 333.96 363.25 428.37 440.80 507.35 546.60 584.04 602.48 605.62 678.95 732.89 848.13 887.58 922.10 954.20 1021.83 1087.50 1141.77 1180.72 1201.26 1220.10 1224.20 1249.31 1286.19 1341.08 1367.70 1389.39 1392.31 1413.97 1450.34 1498.08 1551.84 1574.43 1586.93 1627.59 1647.83 1665.06 1710.75 1735.15 1747.57 1766.06 1792.12 1840.47 1882.09 1893.06 1931.70 1958.44 1969.04 1976.39 1999.92 2018.29 2035.14 2047.01 2094.01 2133.98 2143.45 2146.32 2153.60 2158.18 2165.57 2173.96 2225.02 2314.67 2372.81 2584.68 4311.52 4331.32 4334.96 4344.27 4372.62 4383.92 4409.12 4415.57 4425.62 4433.20 4450.65 4461.86 4491.81 4529.87 4538.98 4554.52 4570.44 5389.76 Zero-point correction= 0.283306 (Hartree/Particle) Thermal correction to Energy= 0.299093 Thermal correction to Enthalpy= 0.300038 Thermal correction to Gibbs Free Energy= 0.238253 Sum of electronic and zero-point Energies= -656.625946 Sum of electronic and thermal Energies= -656.610159 Sum of electronic and thermal Enthalpies= -656.609215 Sum of electronic and thermal Free Energies= -656.671000 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 187.684 58.983 130.037 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.874 Rotational 0.889 2.981 32.551 Vibrational 185.906 53.022 55.612 Vibration 1 0.593 1.985 6.410 Vibration 2 0.594 1.983 5.548 Vibration 3 0.595 1.980 5.085 Vibration 4 0.596 1.976 4.630 Vibration 5 0.597 1.974 4.475 Vibration 6 0.604 1.947 3.413 Vibration 7 0.623 1.888 2.513 Vibration 8 0.645 1.819 2.004 Vibration 9 0.649 1.806 1.935 Vibration 10 0.650 1.801 1.907 Vibration 11 0.653 1.792 1.863 Vibration 12 0.664 1.759 1.713 Vibration 13 0.691 1.678 1.430 Vibration 14 0.697 1.662 1.382 Vibration 15 0.729 1.570 1.154 Vibration 16 0.750 1.513 1.040 Vibration 17 0.771 1.457 0.941 Vibration 18 0.782 1.430 0.896 Vibration 19 0.783 1.425 0.889 Vibration 20 0.829 1.312 0.732 Vibration 21 0.865 1.229 0.635 Vibration 22 0.947 1.054 0.468 Vibration 23 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.257946-109 -109.588471 -252.336780 Total V=0 0.528571D+21 20.723104 47.716709 Vib (Bot) 0.764624-124 -124.116552 -285.788922 Vib (Bot) 1 0.924975D+01 0.966130 2.224596 Vib (Bot) 2 0.598553D+01 0.777102 1.789345 Vib (Bot) 3 0.473558D+01 0.675373 1.555104 Vib (Bot) 4 0.375824D+01 0.574985 1.323952 Vib (Bot) 5 0.347295D+01 0.540699 1.245005 Vib (Bot) 6 0.200815D+01 0.302796 0.697213 Vib (Bot) 7 0.123777D+01 0.092639 0.213308 Vib (Bot) 8 0.923639D+00 -0.034498 -0.079434 Vib (Bot) 9 0.885883D+00 -0.052624 -0.121170 Vib (Bot) 10 0.871029D+00 -0.059967 -0.138080 Vib (Bot) 11 0.847747D+00 -0.071734 -0.165173 Vib (Bot) 12 0.772129D+00 -0.112310 -0.258604 Vib (Bot) 13 0.639565D+00 -0.194115 -0.446967 Vib (Bot) 14 0.618488D+00 -0.208669 -0.480478 Vib (Bot) 15 0.522326D+00 -0.282059 -0.649464 Vib (Bot) 16 0.475949D+00 -0.322440 -0.742444 Vib (Bot) 17 0.437171D+00 -0.359349 -0.827432 Vib (Bot) 18 0.419722D+00 -0.377038 -0.868162 Vib (Bot) 19 0.416856D+00 -0.380014 -0.875014 Vib (Bot) 20 0.356871D+00 -0.447489 -1.030382 Vib (Bot) 21 0.319955D+00 -0.494911 -1.139574 Vib (Bot) 22 0.256042D+00 -0.591688 -1.362412 Vib (Bot) 23 0.237834D+00 -0.623727 -1.436184 Vib (V=0) 0.156683D+07 6.195023 14.264567 Vib (V=0) 1 0.976325D+01 0.989594 2.278625 Vib (V=0) 2 0.650638D+01 0.813339 1.872783 Vib (V=0) 3 0.526190D+01 0.721143 1.660493 Vib (V=0) 4 0.429136D+01 0.632595 1.456603 Vib (V=0) 5 0.400876D+01 0.603010 1.388482 Vib (V=0) 6 0.256946D+01 0.409842 0.943695 Vib (V=0) 7 0.183494D+01 0.263622 0.607012 Vib (V=0) 8 0.155029D+01 0.190413 0.438442 Vib (V=0) 9 0.151725D+01 0.181056 0.416897 Vib (V=0) 10 0.150434D+01 0.177345 0.408352 Vib (V=0) 11 0.148421D+01 0.171496 0.394885 Vib (V=0) 12 0.141988D+01 0.152252 0.350574 Vib (V=0) 13 0.131181D+01 0.117873 0.271412 Vib (V=0) 14 0.129532D+01 0.112376 0.258755 Vib (V=0) 15 0.122307D+01 0.087450 0.201361 Vib (V=0) 16 0.119031D+01 0.075660 0.174214 Vib (V=0) 17 0.116417D+01 0.066015 0.152006 Vib (V=0) 18 0.115281D+01 0.061759 0.142206 Vib (V=0) 19 0.115098D+01 0.061066 0.140610 Vib (V=0) 20 0.111429D+01 0.047000 0.108221 Vib (V=0) 21 0.109361D+01 0.038862 0.089483 Vib (V=0) 22 0.106175D+01 0.026020 0.059914 Vib (V=0) 23 0.105368D+01 0.022710 0.052292 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.116324D+09 8.065669 18.571890 Rotational 0.290009D+07 6.462412 14.880253 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003905 0.000000301 -0.000004519 2 6 0.000002981 -0.000003451 0.000004982 3 6 -0.000009337 0.000003007 -0.000007277 4 6 -0.000003862 -0.000015929 0.000007249 5 6 0.000001873 0.000006412 -0.000011291 6 6 0.000004464 0.000010135 0.000013112 7 6 -0.000006182 -0.000017683 -0.000006616 8 6 0.000001981 0.000002234 -0.000008532 9 6 0.000003468 0.000006711 0.000008705 10 1 -0.000000650 -0.000002227 -0.000001935 11 1 0.000002216 -0.000000467 0.000001188 12 6 0.000004805 0.000005794 0.000005246 13 6 0.000001249 -0.000000738 0.000001702 14 1 0.000004336 0.000000592 -0.000000510 15 1 0.000003470 -0.000000227 -0.000001347 16 1 0.000003757 0.000002686 0.000000167 17 6 0.000002348 0.000006044 -0.000010234 18 8 0.000000257 -0.000008340 0.000002399 19 1 -0.000001026 -0.000000891 -0.000001335 20 8 0.000000676 -0.000002610 0.000000061 21 1 0.000000311 0.000000744 -0.000000416 22 1 -0.000001283 0.000000362 -0.000001286 23 1 -0.000002673 0.000001290 0.000002211 24 1 -0.000000597 -0.000000109 0.000001743 25 1 -0.000000715 -0.000000916 0.000000599 26 6 0.000000168 0.000005386 0.000000417 27 1 0.000001157 0.000000396 0.000000403 28 1 0.000000157 -0.000001843 -0.000000522 29 1 0.000000887 0.000000865 0.000000751 30 1 -0.000002043 0.000001987 0.000000762 31 1 -0.000002032 0.000001201 0.000001780 32 1 -0.000002790 -0.000000855 0.000000891 33 1 -0.000003466 0.000000137 0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017683 RMS 0.000004628 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010660 RMS 0.000001963 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 --- 0.00135 0.00157 0.00184 0.00200 0.00243 Eigenvalues --- 0.00298 0.00322 0.01533 0.01636 0.01707 Eigenvalues --- 0.02013 0.02030 0.02071 0.02318 0.02575 Eigenvalues --- 0.02656 0.02777 0.03485 0.04041 0.04193 Eigenvalues --- 0.04213 0.04363 0.04419 0.04505 0.04549 Eigenvalues --- 0.04559 0.04600 0.04649 0.04709 0.04721 Eigenvalues --- 0.05042 0.05686 0.07929 0.11205 0.11522 Eigenvalues --- 0.11682 0.11865 0.12071 0.12183 0.12256 Eigenvalues --- 0.12675 0.12871 0.13081 0.13168 0.13746 Eigenvalues --- 0.14226 0.14795 0.15312 0.16445 0.16905 Eigenvalues --- 0.17556 0.17720 0.18209 0.19021 0.19164 Eigenvalues --- 0.19466 0.19908 0.20115 0.20721 0.23403 Eigenvalues --- 0.26158 0.27613 0.27738 0.28498 0.29122 Eigenvalues --- 0.29670 0.30723 0.32312 0.32422 0.32662 Eigenvalues --- 0.32838 0.32995 0.33203 0.33257 0.33341 Eigenvalues --- 0.33388 0.33563 0.33977 0.34038 0.34184 Eigenvalues --- 0.34592 0.34998 0.35361 0.35380 0.35698 Eigenvalues --- 0.38410 0.40740 0.41303 0.45476 0.45846 Eigenvalues --- 0.50083 0.51043 0.85920 Angle between quadratic step and forces= 76.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026614 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89547 0.00000 0.00000 0.00002 0.00002 2.89549 R2 2.06526 0.00000 0.00000 0.00000 0.00000 2.06526 R3 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R4 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R5 2.92239 0.00000 0.00000 -0.00002 -0.00002 2.92236 R6 2.89429 0.00000 0.00000 0.00001 0.00001 2.89430 R7 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 R8 2.85509 0.00000 0.00000 0.00002 0.00002 2.85511 R9 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R10 2.06956 0.00000 0.00000 0.00000 0.00000 2.06956 R11 2.63902 -0.00001 0.00000 -0.00003 -0.00003 2.63898 R12 2.63782 0.00001 0.00000 0.00003 0.00003 2.63785 R13 2.62614 0.00001 0.00000 0.00003 0.00003 2.62616 R14 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R15 2.63545 -0.00001 0.00000 -0.00004 -0.00004 2.63541 R16 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R17 2.63646 0.00000 0.00000 0.00002 0.00002 2.63648 R18 2.88240 0.00000 0.00000 0.00001 0.00001 2.88241 R19 2.62725 -0.00001 0.00000 -0.00003 -0.00003 2.62723 R20 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R21 2.04989 0.00000 0.00000 0.00000 0.00000 2.04988 R22 2.90001 0.00000 0.00000 -0.00001 -0.00001 2.90000 R23 2.87282 0.00000 0.00000 -0.00001 -0.00001 2.87281 R24 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R27 2.06179 0.00000 0.00000 0.00000 0.00000 2.06179 R28 2.56055 0.00001 0.00000 0.00002 0.00002 2.56057 R29 2.27741 0.00000 0.00000 0.00000 0.00000 2.27741 R30 1.83401 0.00000 0.00000 0.00000 0.00000 1.83401 R31 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R32 2.06907 0.00000 0.00000 0.00000 0.00000 2.06906 R33 2.06528 0.00000 0.00000 0.00000 0.00000 2.06528 A1 1.93988 0.00000 0.00000 -0.00001 -0.00001 1.93987 A2 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A3 1.94593 0.00000 0.00000 -0.00001 -0.00001 1.94592 A4 1.87736 0.00000 0.00000 0.00001 0.00001 1.87736 A5 1.88230 0.00000 0.00000 0.00001 0.00001 1.88230 A6 1.87959 0.00000 0.00000 0.00000 0.00000 1.87959 A7 1.92453 0.00000 0.00000 0.00002 0.00002 1.92456 A8 1.93759 0.00000 0.00000 -0.00001 -0.00001 1.93758 A9 1.88404 0.00000 0.00000 -0.00001 -0.00001 1.88404 A10 1.95708 0.00000 0.00000 -0.00002 -0.00002 1.95706 A11 1.87460 0.00000 0.00000 0.00001 0.00001 1.87461 A12 1.88294 0.00000 0.00000 0.00000 0.00000 1.88294 A13 2.00471 0.00000 0.00000 0.00000 0.00000 2.00470 A14 1.88894 0.00000 0.00000 0.00004 0.00004 1.88898 A15 1.89670 0.00000 0.00000 0.00001 0.00001 1.89670 A16 1.90222 0.00000 0.00000 -0.00003 -0.00003 1.90219 A17 1.90885 0.00000 0.00000 -0.00001 -0.00001 1.90884 A18 1.85671 0.00000 0.00000 -0.00001 -0.00001 1.85670 A19 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A20 2.12178 0.00000 0.00000 -0.00001 -0.00001 2.12178 A21 2.05252 0.00000 0.00000 0.00001 0.00001 2.05253 A22 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A23 2.08749 0.00000 0.00000 0.00001 0.00001 2.08750 A24 2.08055 0.00000 0.00000 -0.00002 -0.00002 2.08054 A25 2.11056 0.00000 0.00000 -0.00001 -0.00001 2.11055 A26 2.08566 0.00000 0.00000 -0.00002 -0.00002 2.08564 A27 2.08695 0.00000 0.00000 0.00003 0.00003 2.08698 A28 2.06287 0.00000 0.00000 0.00001 0.00001 2.06288 A29 2.10236 0.00000 0.00000 0.00003 0.00003 2.10239 A30 2.11783 -0.00001 0.00000 -0.00004 -0.00004 2.11778 A31 2.10597 0.00000 0.00000 0.00000 0.00000 2.10596 A32 2.09134 0.00000 0.00000 -0.00002 -0.00002 2.09132 A33 2.08582 0.00000 0.00000 0.00002 0.00002 2.08584 A34 2.11927 0.00000 0.00000 -0.00001 -0.00001 2.11926 A35 2.08346 0.00000 0.00000 -0.00001 -0.00001 2.08344 A36 2.08045 0.00000 0.00000 0.00002 0.00002 2.08047 A37 1.96494 0.00000 0.00000 0.00003 0.00003 1.96498 A38 1.90944 0.00000 0.00000 -0.00004 -0.00004 1.90940 A39 1.87696 0.00000 0.00000 -0.00001 -0.00001 1.87696 A40 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A41 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A42 1.86528 0.00000 0.00000 0.00001 0.00001 1.86529 A43 1.93628 0.00000 0.00000 -0.00001 -0.00001 1.93627 A44 1.93633 0.00000 0.00000 0.00000 0.00000 1.93633 A45 1.91592 0.00000 0.00000 0.00001 0.00001 1.91593 A46 1.88356 0.00000 0.00000 0.00000 0.00000 1.88355 A47 1.89473 0.00000 0.00000 0.00001 0.00001 1.89474 A48 1.89591 0.00000 0.00000 -0.00001 -0.00001 1.89590 A49 1.95369 0.00000 0.00000 0.00000 0.00000 1.95368 A50 2.19535 0.00000 0.00000 0.00001 0.00001 2.19535 A51 2.13400 0.00000 0.00000 0.00000 0.00000 2.13400 A52 1.86427 0.00000 0.00000 -0.00001 -0.00001 1.86425 A53 1.94988 0.00000 0.00000 0.00000 0.00000 1.94988 A54 1.93452 0.00000 0.00000 -0.00003 -0.00003 1.93449 A55 1.93463 0.00000 0.00000 0.00000 0.00000 1.93463 A56 1.88177 0.00000 0.00000 0.00002 0.00002 1.88179 A57 1.88264 0.00000 0.00000 0.00001 0.00001 1.88265 A58 1.87767 0.00000 0.00000 0.00001 0.00001 1.87768 D1 3.10751 0.00000 0.00000 0.00006 0.00006 3.10757 D2 -0.99582 0.00000 0.00000 0.00004 0.00004 -0.99578 D3 1.06455 0.00000 0.00000 0.00004 0.00004 1.06459 D4 -1.08788 0.00000 0.00000 0.00007 0.00007 -1.08781 D5 1.09198 0.00000 0.00000 0.00005 0.00005 1.09202 D6 -3.13084 0.00000 0.00000 0.00004 0.00004 -3.13080 D7 1.00676 0.00000 0.00000 0.00006 0.00006 1.00682 D8 -3.09657 0.00000 0.00000 0.00004 0.00004 -3.09653 D9 -1.03621 0.00000 0.00000 0.00004 0.00004 -1.03617 D10 -3.00618 0.00000 0.00000 0.00029 0.00029 -3.00589 D11 -0.87658 0.00000 0.00000 0.00028 0.00028 -0.87630 D12 1.13288 0.00000 0.00000 0.00030 0.00030 1.13318 D13 1.10833 0.00000 0.00000 0.00031 0.00031 1.10863 D14 -3.04526 0.00000 0.00000 0.00030 0.00030 -3.04496 D15 -1.03579 0.00000 0.00000 0.00031 0.00031 -1.03548 D16 -0.95737 0.00000 0.00000 0.00031 0.00031 -0.95706 D17 1.17223 0.00000 0.00000 0.00029 0.00029 1.17253 D18 -3.10149 0.00000 0.00000 0.00031 0.00031 -3.10118 D19 3.11167 0.00000 0.00000 0.00008 0.00008 3.11175 D20 -1.07242 0.00000 0.00000 0.00008 0.00008 -1.07234 D21 1.01140 0.00000 0.00000 0.00007 0.00007 1.01147 D22 -1.01012 0.00000 0.00000 0.00009 0.00009 -1.01003 D23 1.08898 0.00000 0.00000 0.00009 0.00009 1.08906 D24 -3.11039 0.00000 0.00000 0.00008 0.00008 -3.11031 D25 1.05063 0.00000 0.00000 0.00009 0.00009 1.05073 D26 -3.13346 0.00000 0.00000 0.00009 0.00009 -3.13337 D27 -1.04964 0.00000 0.00000 0.00008 0.00008 -1.04955 D28 1.28518 0.00000 0.00000 0.00013 0.00013 1.28531 D29 -1.85270 0.00000 0.00000 0.00020 0.00020 -1.85250 D30 -0.83721 0.00000 0.00000 0.00010 0.00010 -0.83711 D31 2.30809 0.00000 0.00000 0.00018 0.00018 2.30827 D32 -2.86042 0.00000 0.00000 0.00013 0.00013 -2.86029 D33 0.28489 0.00000 0.00000 0.00020 0.00020 0.28509 D34 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D35 0.01992 0.00000 0.00000 0.00001 0.00001 0.01993 D36 0.00727 0.00000 0.00000 -0.00007 -0.00007 0.00720 D37 -3.12524 0.00000 0.00000 -0.00006 -0.00006 -3.12530 D38 3.12817 0.00000 0.00000 0.00000 0.00000 3.12817 D39 -0.01838 0.00000 0.00000 -0.00002 -0.00002 -0.01839 D40 -0.00983 0.00000 0.00000 0.00007 0.00007 -0.00975 D41 3.12682 0.00000 0.00000 0.00005 0.00005 3.12687 D42 0.00316 0.00000 0.00000 0.00001 0.00001 0.00317 D43 -3.13262 0.00000 0.00000 0.00003 0.00003 -3.13259 D44 3.13571 0.00000 0.00000 -0.00001 -0.00001 3.13570 D45 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00006 D46 -0.01104 0.00000 0.00000 0.00006 0.00006 -0.01098 D47 3.11352 0.00000 0.00000 0.00005 0.00005 3.11357 D48 3.12474 0.00000 0.00000 0.00004 0.00004 3.12478 D49 -0.03389 0.00000 0.00000 0.00003 0.00003 -0.03386 D50 0.00850 0.00000 0.00000 -0.00006 -0.00006 0.00844 D51 -3.12104 0.00000 0.00000 -0.00004 -0.00004 -3.12108 D52 -3.11590 0.00000 0.00000 -0.00006 -0.00006 -3.11596 D53 0.03774 0.00000 0.00000 -0.00003 -0.00003 0.03771 D54 -1.97970 0.00000 0.00000 -0.00021 -0.00021 -1.97991 D55 2.14637 0.00000 0.00000 -0.00020 -0.00020 2.14616 D56 0.12657 0.00000 0.00000 -0.00019 -0.00019 0.12638 D57 1.14431 0.00000 0.00000 -0.00021 -0.00021 1.14410 D58 -1.01281 0.00000 0.00000 -0.00021 -0.00021 -1.01301 D59 -3.03260 0.00000 0.00000 -0.00019 -0.00019 -3.03280 D60 0.00198 0.00000 0.00000 -0.00001 -0.00001 0.00198 D61 -3.13467 0.00000 0.00000 0.00001 0.00001 -3.13466 D62 3.13156 0.00000 0.00000 -0.00003 -0.00003 3.13153 D63 -0.00509 0.00000 0.00000 -0.00001 -0.00001 -0.00510 D64 3.08726 0.00000 0.00000 0.00005 0.00005 3.08731 D65 -1.10244 0.00000 0.00000 0.00004 0.00004 -1.10239 D66 0.99316 0.00000 0.00000 0.00004 0.00004 0.99320 D67 -1.05193 0.00000 0.00000 0.00002 0.00002 -1.05190 D68 1.04156 0.00000 0.00000 0.00002 0.00002 1.04158 D69 3.13716 0.00000 0.00000 0.00001 0.00001 3.13717 D70 1.00051 0.00000 0.00000 0.00004 0.00004 1.00054 D71 3.09399 0.00000 0.00000 0.00003 0.00003 3.09402 D72 -1.09360 0.00000 0.00000 0.00003 0.00003 -1.09357 D73 -1.52987 0.00000 0.00000 -0.00015 -0.00015 -1.53002 D74 1.59339 0.00000 0.00000 -0.00011 -0.00011 1.59328 D75 2.57744 0.00000 0.00000 -0.00017 -0.00017 2.57728 D76 -0.58248 0.00000 0.00000 -0.00013 -0.00013 -0.58261 D77 0.49737 0.00000 0.00000 -0.00017 -0.00017 0.49719 D78 -2.66256 0.00000 0.00000 -0.00014 -0.00014 -2.66270 D79 3.08951 0.00000 0.00000 0.00002 0.00002 3.08953 D80 -0.03449 0.00000 0.00000 -0.00002 -0.00002 -0.03451 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001098 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-3.800662D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 -DE/DX = 0.0 ! ! R2 R(1,31) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5465 -DE/DX = 0.0 ! ! R6 R(2,26) 1.5316 -DE/DX = 0.0 ! ! R7 R(2,30) 1.0967 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5108 -DE/DX = 0.0 ! ! R9 R(3,24) 1.0952 -DE/DX = 0.0 ! ! R10 R(3,25) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3965 -DE/DX = 0.0 ! ! R12 R(4,9) 1.3959 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3897 -DE/DX = 0.0 ! ! R14 R(5,23) 1.0851 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3946 -DE/DX = 0.0 ! ! R16 R(6,22) 1.0847 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3952 -DE/DX = 0.0 ! ! R18 R(7,12) 1.5253 -DE/DX = 0.0 ! ! R19 R(8,9) 1.3903 -DE/DX = 0.0 ! ! R20 R(8,11) 1.084 -DE/DX = 0.0 ! ! R21 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R22 R(12,13) 1.5346 -DE/DX = 0.0 ! ! R23 R(12,17) 1.5202 -DE/DX = 0.0 ! ! R24 R(12,21) 1.0916 -DE/DX = 0.0 ! ! R25 R(13,14) 1.0921 -DE/DX = 0.0 ! ! R26 R(13,15) 1.0896 -DE/DX = 0.0 ! ! R27 R(13,16) 1.0911 -DE/DX = 0.0 ! ! R28 R(17,18) 1.355 -DE/DX = 0.0 ! ! R29 R(17,20) 1.2052 -DE/DX = 0.0 ! ! R30 R(18,19) 0.9705 -DE/DX = 0.0 ! ! R31 R(26,27) 1.0915 -DE/DX = 0.0 ! ! R32 R(26,28) 1.0949 -DE/DX = 0.0 ! ! R33 R(26,29) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,31) 111.147 -DE/DX = 0.0 ! ! A2 A(2,1,32) 110.9208 -DE/DX = 0.0 ! ! A3 A(2,1,33) 111.4936 -DE/DX = 0.0 ! ! A4 A(31,1,32) 107.5645 -DE/DX = 0.0 ! ! A5 A(31,1,33) 107.8476 -DE/DX = 0.0 ! ! A6 A(32,1,33) 107.6924 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2677 -DE/DX = 0.0 ! ! A8 A(1,2,26) 111.0155 -DE/DX = 0.0 ! ! A9 A(1,2,30) 107.9478 -DE/DX = 0.0 ! ! A10 A(3,2,26) 112.1324 -DE/DX = 0.0 ! ! A11 A(3,2,30) 107.4066 -DE/DX = 0.0 ! ! A12 A(26,2,30) 107.8843 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.8613 -DE/DX = 0.0 ! ! A14 A(2,3,24) 108.2284 -DE/DX = 0.0 ! ! A15 A(2,3,25) 108.6726 -DE/DX = 0.0 ! ! A16 A(4,3,24) 108.9893 -DE/DX = 0.0 ! ! A17 A(4,3,25) 109.3691 -DE/DX = 0.0 ! ! A18 A(24,3,25) 106.3817 -DE/DX = 0.0 ! ! A19 A(3,4,5) 120.8297 -DE/DX = 0.0 ! ! A20 A(3,4,9) 121.5692 -DE/DX = 0.0 ! ! A21 A(5,4,9) 117.6008 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.187 -DE/DX = 0.0 ! ! A23 A(4,5,23) 119.6041 -DE/DX = 0.0 ! ! A24 A(6,5,23) 119.2069 -DE/DX = 0.0 ! ! A25 A(5,6,7) 120.9261 -DE/DX = 0.0 ! ! A26 A(5,6,22) 119.4996 -DE/DX = 0.0 ! ! A27 A(7,6,22) 119.5735 -DE/DX = 0.0 ! ! A28 A(6,7,8) 118.1936 -DE/DX = 0.0 ! ! A29 A(6,7,12) 120.4565 -DE/DX = 0.0 ! ! A30 A(8,7,12) 121.3424 -DE/DX = 0.0 ! ! A31 A(7,8,9) 120.6629 -DE/DX = 0.0 ! ! A32 A(7,8,11) 119.825 -DE/DX = 0.0 ! ! A33 A(9,8,11) 119.5085 -DE/DX = 0.0 ! ! A34 A(4,9,8) 121.4251 -DE/DX = 0.0 ! ! A35 A(4,9,10) 119.3733 -DE/DX = 0.0 ! ! A36 A(8,9,10) 119.201 -DE/DX = 0.0 ! ! A37 A(7,12,13) 112.5829 -DE/DX = 0.0 ! ! A38 A(7,12,17) 109.4029 -DE/DX = 0.0 ! ! A39 A(7,12,21) 107.5421 -DE/DX = 0.0 ! ! A40 A(13,12,17) 110.7498 -DE/DX = 0.0 ! ! A41 A(13,12,21) 109.4795 -DE/DX = 0.0 ! ! A42 A(17,12,21) 106.8726 -DE/DX = 0.0 ! ! A43 A(12,13,14) 110.9406 -DE/DX = 0.0 ! ! A44 A(12,13,15) 110.9436 -DE/DX = 0.0 ! ! A45 A(12,13,16) 109.7741 -DE/DX = 0.0 ! ! A46 A(14,13,15) 107.9198 -DE/DX = 0.0 ! ! A47 A(14,13,16) 108.5603 -DE/DX = 0.0 ! ! A48 A(15,13,16) 108.6276 -DE/DX = 0.0 ! ! A49 A(12,17,18) 111.9381 -DE/DX = 0.0 ! ! A50 A(12,17,20) 125.7842 -DE/DX = 0.0 ! ! A51 A(18,17,20) 122.2691 -DE/DX = 0.0 ! ! A52 A(17,18,19) 106.8147 -DE/DX = 0.0 ! ! A53 A(2,26,27) 111.7199 -DE/DX = 0.0 ! ! A54 A(2,26,28) 110.8396 -DE/DX = 0.0 ! ! A55 A(2,26,29) 110.8461 -DE/DX = 0.0 ! ! A56 A(27,26,28) 107.8177 -DE/DX = 0.0 ! ! A57 A(27,26,29) 107.8674 -DE/DX = 0.0 ! ! A58 A(28,26,29) 107.5825 -DE/DX = 0.0 ! ! D1 D(31,1,2,3) 178.0472 -DE/DX = 0.0 ! ! D2 D(31,1,2,26) -57.0563 -DE/DX = 0.0 ! ! D3 D(31,1,2,30) 60.994 -DE/DX = 0.0 ! ! D4 D(32,1,2,3) -62.3307 -DE/DX = 0.0 ! ! D5 D(32,1,2,26) 62.5658 -DE/DX = 0.0 ! ! D6 D(32,1,2,30) -179.3839 -DE/DX = 0.0 ! ! D7 D(33,1,2,3) 57.683 -DE/DX = 0.0 ! ! D8 D(33,1,2,26) -177.4206 -DE/DX = 0.0 ! ! D9 D(33,1,2,30) -59.3703 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -172.2417 -DE/DX = 0.0 ! ! D11 D(1,2,3,24) -50.2245 -DE/DX = 0.0 ! ! D12 D(1,2,3,25) 64.9092 -DE/DX = 0.0 ! ! D13 D(26,2,3,4) 63.5025 -DE/DX = 0.0 ! ! D14 D(26,2,3,24) -174.4803 -DE/DX = 0.0 ! ! D15 D(26,2,3,25) -59.3466 -DE/DX = 0.0 ! ! D16 D(30,2,3,4) -54.8531 -DE/DX = 0.0 ! ! D17 D(30,2,3,24) 67.164 -DE/DX = 0.0 ! ! D18 D(30,2,3,25) -177.7023 -DE/DX = 0.0 ! ! D19 D(1,2,26,27) 178.2856 -DE/DX = 0.0 ! ! D20 D(1,2,26,28) -61.4452 -DE/DX = 0.0 ! ! D21 D(1,2,26,29) 57.9489 -DE/DX = 0.0 ! ! D22 D(3,2,26,27) -57.8755 -DE/DX = 0.0 ! ! D23 D(3,2,26,28) 62.3937 -DE/DX = 0.0 ! ! D24 D(3,2,26,29) -178.2123 -DE/DX = 0.0 ! ! D25 D(30,2,26,27) 60.1969 -DE/DX = 0.0 ! ! D26 D(30,2,26,28) -179.5339 -DE/DX = 0.0 ! ! D27 D(30,2,26,29) -60.1399 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 73.6354 -DE/DX = 0.0 ! ! D29 D(2,3,4,9) -106.1518 -DE/DX = 0.0 ! ! D30 D(24,3,4,5) -47.9688 -DE/DX = 0.0 ! ! D31 D(24,3,4,9) 132.2441 -DE/DX = 0.0 ! ! D32 D(25,3,4,5) -163.89 -DE/DX = 0.0 ! ! D33 D(25,3,4,9) 16.3228 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -179.3788 -DE/DX = 0.0 ! ! D35 D(3,4,5,23) 1.1414 -DE/DX = 0.0 ! ! D36 D(9,4,5,6) 0.4166 -DE/DX = 0.0 ! ! D37 D(9,4,5,23) -179.0632 -DE/DX = 0.0 ! ! D38 D(3,4,9,8) 179.2308 -DE/DX = 0.0 ! ! D39 D(3,4,9,10) -1.0529 -DE/DX = 0.0 ! ! D40 D(5,4,9,8) -0.563 -DE/DX = 0.0 ! ! D41 D(5,4,9,10) 179.1534 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 0.1812 -DE/DX = 0.0 ! ! D43 D(4,5,6,22) -179.4861 -DE/DX = 0.0 ! ! D44 D(23,5,6,7) 179.6631 -DE/DX = 0.0 ! ! D45 D(23,5,6,22) -0.0042 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) -0.6325 -DE/DX = 0.0 ! ! D47 D(5,6,7,12) 178.3914 -DE/DX = 0.0 ! ! D48 D(22,6,7,8) 179.0344 -DE/DX = 0.0 ! ! D49 D(22,6,7,12) -1.9416 -DE/DX = 0.0 ! ! D50 D(6,7,8,9) 0.487 -DE/DX = 0.0 ! ! D51 D(6,7,8,11) -178.8225 -DE/DX = 0.0 ! ! D52 D(12,7,8,9) -178.5279 -DE/DX = 0.0 ! ! D53 D(12,7,8,11) 2.1626 -DE/DX = 0.0 ! ! D54 D(6,7,12,13) -113.4285 -DE/DX = 0.0 ! ! D55 D(6,7,12,17) 122.9777 -DE/DX = 0.0 ! ! D56 D(6,7,12,21) 7.2519 -DE/DX = 0.0 ! ! D57 D(8,7,12,13) 65.5643 -DE/DX = 0.0 ! ! D58 D(8,7,12,17) -58.0295 -DE/DX = 0.0 ! ! D59 D(8,7,12,21) -173.7553 -DE/DX = 0.0 ! ! D60 D(7,8,9,4) 0.1136 -DE/DX = 0.0 ! ! D61 D(7,8,9,10) -179.6032 -DE/DX = 0.0 ! ! D62 D(11,8,9,4) 179.4253 -DE/DX = 0.0 ! ! D63 D(11,8,9,10) -0.2915 -DE/DX = 0.0 ! ! D64 D(7,12,13,14) 176.887 -DE/DX = 0.0 ! ! D65 D(7,12,13,15) -63.165 -DE/DX = 0.0 ! ! D66 D(7,12,13,16) 56.9039 -DE/DX = 0.0 ! ! D67 D(17,12,13,14) -60.271 -DE/DX = 0.0 ! ! D68 D(17,12,13,15) 59.677 -DE/DX = 0.0 ! ! D69 D(17,12,13,16) 179.7459 -DE/DX = 0.0 ! ! D70 D(21,12,13,14) 57.3248 -DE/DX = 0.0 ! ! D71 D(21,12,13,15) 177.2727 -DE/DX = 0.0 ! ! D72 D(21,12,13,16) -62.6584 -DE/DX = 0.0 ! ! D73 D(7,12,17,18) -87.6551 -DE/DX = 0.0 ! ! D74 D(7,12,17,20) 91.2944 -DE/DX = 0.0 ! ! D75 D(13,12,17,18) 147.6767 -DE/DX = 0.0 ! ! D76 D(13,12,17,20) -33.3738 -DE/DX = 0.0 ! ! D77 D(21,12,17,18) 28.497 -DE/DX = 0.0 ! ! D78 D(21,12,17,20) -152.5535 -DE/DX = 0.0 ! ! D79 D(12,17,18,19) 177.0159 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 10 hours 6 minutes 4.9 seconds. File lengths (MBytes): RWF= 735 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 3 21:04:06 2019.