Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385178/Gau-23321.inp" -scrdir="/scratch/webmo-13362/385178/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23322. 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 23-Jun-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C7H16O2 3,3-dimethyl-2,4-pentanediol ------------------------------------ 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 O 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 C 3 B11 2 A10 1 D9 0 H 12 B12 3 A11 2 D10 0 H 12 B13 3 A12 2 D11 0 H 12 B14 3 A13 2 D12 0 C 3 B15 2 A14 1 D13 0 H 16 B16 3 A15 2 D14 0 H 16 B17 3 A16 2 D15 0 H 16 B18 3 A17 2 D16 0 O 2 B19 1 A18 3 D17 0 H 20 B20 2 A19 1 D18 0 H 2 B21 1 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.5 B9 1.05 B10 1.09 B11 1.54 B12 1.09 B13 1.09 B14 1.09 B15 1.54 B16 1.09 B17 1.09 B18 1.09 B19 1.5 B20 1.05 B21 1.09 B22 1.09 B23 1.09 B24 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 A19 109.47122 A20 109.47122 A21 109.47122 A22 109.47122 A23 109.47122 D1 180. D2 -60. D3 180. D4 -60. D5 60. D6 180. D7 139.94667 D8 60. D9 -60. D10 -180. D11 -60. D12 60. D13 60. D14 180. D15 -60. D16 60. D17 -120. D18 -175.88328 D19 120. D20 -60. D21 60. D22 180. 23 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(1,23) 1.09 estimate D2E/DX2 ! ! R3 R(1,24) 1.09 estimate D2E/DX2 ! ! R4 R(1,25) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,20) 1.5 estimate D2E/DX2 ! ! R7 R(2,22) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,12) 1.54 estimate D2E/DX2 ! ! R10 R(3,16) 1.54 estimate D2E/DX2 ! ! R11 R(4,5) 1.54 estimate D2E/DX2 ! ! R12 R(4,9) 1.5 estimate D2E/DX2 ! ! R13 R(4,11) 1.09 estimate D2E/DX2 ! ! R14 R(5,6) 1.09 estimate D2E/DX2 ! ! R15 R(5,7) 1.09 estimate D2E/DX2 ! ! R16 R(5,8) 1.09 estimate D2E/DX2 ! ! R17 R(9,10) 1.05 estimate D2E/DX2 ! ! R18 R(12,13) 1.09 estimate D2E/DX2 ! ! R19 R(12,14) 1.09 estimate D2E/DX2 ! ! R20 R(12,15) 1.09 estimate D2E/DX2 ! ! R21 R(16,17) 1.09 estimate D2E/DX2 ! ! R22 R(16,18) 1.09 estimate D2E/DX2 ! ! R23 R(16,19) 1.09 estimate D2E/DX2 ! ! R24 R(20,21) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,23) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,24) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,25) 109.4712 estimate D2E/DX2 ! ! A4 A(23,1,24) 109.4712 estimate D2E/DX2 ! ! A5 A(23,1,25) 109.4712 estimate D2E/DX2 ! ! A6 A(24,1,25) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,20) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,22) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,20) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,22) 109.4712 estimate D2E/DX2 ! ! A12 A(20,2,22) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,12) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,16) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,16) 109.4712 estimate D2E/DX2 ! ! A18 A(12,3,16) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,11) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,11) 109.4712 estimate D2E/DX2 ! ! A24 A(9,4,11) 109.4712 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A26 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A27 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A28 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A29 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A30 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A31 A(4,9,10) 109.4712 estimate D2E/DX2 ! ! A32 A(3,12,13) 109.4712 estimate D2E/DX2 ! ! A33 A(3,12,14) 109.4712 estimate D2E/DX2 ! ! A34 A(3,12,15) 109.4712 estimate D2E/DX2 ! ! A35 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A36 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A37 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A38 A(3,16,17) 109.4712 estimate D2E/DX2 ! ! A39 A(3,16,18) 109.4712 estimate D2E/DX2 ! ! A40 A(3,16,19) 109.4712 estimate D2E/DX2 ! ! A41 A(17,16,18) 109.4712 estimate D2E/DX2 ! ! A42 A(17,16,19) 109.4712 estimate D2E/DX2 ! ! A43 A(18,16,19) 109.4712 estimate D2E/DX2 ! ! A44 A(2,20,21) 109.4712 estimate D2E/DX2 ! ! D1 D(23,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(23,1,2,20) 180.0 estimate D2E/DX2 ! ! D3 D(23,1,2,22) 60.0 estimate D2E/DX2 ! ! D4 D(24,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(24,1,2,20) -60.0 estimate D2E/DX2 ! ! D6 D(24,1,2,22) 180.0 estimate D2E/DX2 ! ! D7 D(25,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(25,1,2,20) 60.0 estimate D2E/DX2 ! ! D9 D(25,1,2,22) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,12) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,16) 60.0 estimate D2E/DX2 ! ! D13 D(20,2,3,4) -60.0 estimate D2E/DX2 ! ! D14 D(20,2,3,12) 60.0 estimate D2E/DX2 ! ! D15 D(20,2,3,16) 180.0 estimate D2E/DX2 ! ! D16 D(22,2,3,4) 60.0 estimate D2E/DX2 ! ! D17 D(22,2,3,12) 180.0 estimate D2E/DX2 ! ! D18 D(22,2,3,16) -60.0 estimate D2E/DX2 ! ! D19 D(1,2,20,21) -175.8833 estimate D2E/DX2 ! ! D20 D(3,2,20,21) 64.1167 estimate D2E/DX2 ! ! D21 D(22,2,20,21) -55.8833 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -60.0 estimate D2E/DX2 ! ! D23 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D24 D(2,3,4,11) 60.0 estimate D2E/DX2 ! ! D25 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D26 D(12,3,4,9) 60.0 estimate D2E/DX2 ! ! D27 D(12,3,4,11) -60.0 estimate D2E/DX2 ! ! D28 D(16,3,4,5) 60.0 estimate D2E/DX2 ! ! D29 D(16,3,4,9) -60.0 estimate D2E/DX2 ! ! D30 D(16,3,4,11) 180.0 estimate D2E/DX2 ! ! D31 D(2,3,12,13) -180.0 estimate D2E/DX2 ! ! D32 D(2,3,12,14) -60.0 estimate D2E/DX2 ! ! D33 D(2,3,12,15) 60.0 estimate D2E/DX2 ! ! D34 D(4,3,12,13) -60.0 estimate D2E/DX2 ! ! D35 D(4,3,12,14) 60.0 estimate D2E/DX2 ! ! D36 D(4,3,12,15) -180.0 estimate D2E/DX2 ! ! D37 D(16,3,12,13) 60.0 estimate D2E/DX2 ! ! D38 D(16,3,12,14) 180.0 estimate D2E/DX2 ! ! D39 D(16,3,12,15) -60.0 estimate D2E/DX2 ! ! D40 D(2,3,16,17) 180.0 estimate D2E/DX2 ! ! D41 D(2,3,16,18) -60.0 estimate D2E/DX2 ! ! D42 D(2,3,16,19) 60.0 estimate D2E/DX2 ! ! D43 D(4,3,16,17) 60.0 estimate D2E/DX2 ! ! D44 D(4,3,16,18) 180.0 estimate D2E/DX2 ! ! D45 D(4,3,16,19) -60.0 estimate D2E/DX2 ! ! D46 D(12,3,16,17) -60.0 estimate D2E/DX2 ! ! D47 D(12,3,16,18) 60.0 estimate D2E/DX2 ! ! D48 D(12,3,16,19) 180.0 estimate D2E/DX2 ! ! D49 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D50 D(3,4,5,7) -60.0 estimate D2E/DX2 ! ! D51 D(3,4,5,8) 60.0 estimate D2E/DX2 ! ! D52 D(9,4,5,6) -60.0 estimate D2E/DX2 ! ! D53 D(9,4,5,7) 60.0 estimate D2E/DX2 ! ! D54 D(9,4,5,8) 180.0 estimate D2E/DX2 ! ! D55 D(11,4,5,6) 60.0 estimate D2E/DX2 ! ! D56 D(11,4,5,7) 180.0 estimate D2E/DX2 ! ! D57 D(11,4,5,8) -60.0 estimate D2E/DX2 ! ! D58 D(3,4,9,10) 139.9467 estimate D2E/DX2 ! ! D59 D(5,4,9,10) 19.9467 estimate D2E/DX2 ! ! D60 D(11,4,9,10) -100.0533 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 150. 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 0.725963 1.257405 4.106667 6 1 0 0.725963 1.257405 5.196667 7 1 0 1.239794 2.147386 3.743333 8 1 0 -0.301699 1.257405 3.743333 9 8 0 2.866139 0.000000 4.093333 10 1 0 2.943538 0.637033 4.924416 11 1 0 0.938095 -0.889981 3.956667 12 6 0 2.177889 -1.257405 1.540000 13 1 0 3.205551 -1.257405 1.903333 14 1 0 1.664058 -2.147386 1.903333 15 1 0 2.177889 -1.257405 0.450000 16 6 0 2.177889 1.257405 1.540000 17 1 0 3.205551 1.257405 1.903333 18 1 0 2.177889 1.257405 0.450000 19 1 0 1.664058 2.147386 1.903333 20 8 0 -0.707107 -1.224745 2.040000 21 1 0 -0.769078 -1.189949 3.087592 22 1 0 -0.513831 0.889981 1.903333 23 1 0 0.513831 0.889981 -0.363333 24 1 0 0.513831 -0.889981 -0.363333 25 1 0 -1.027662 0.000000 -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 4.355778 2.948875 2.514809 1.540000 0.000000 6 H 5.395687 3.934374 3.462461 2.163046 1.090000 7 H 4.490089 3.317082 2.740870 2.163046 1.090000 8 H 3.960383 2.554754 2.740870 2.163046 1.090000 9 O 4.997012 3.838524 2.482257 1.500000 2.482257 10 H 5.772357 4.530398 3.297550 2.098214 2.443607 11 H 4.162607 2.740870 2.163046 1.090000 2.163046 12 C 2.948875 2.514809 1.540000 2.514809 3.875582 13 H 3.934374 3.462461 2.163046 2.740870 4.162607 14 H 3.317082 2.740870 2.163046 2.740870 4.162607 15 H 2.554754 2.740870 2.163046 3.462461 4.669429 16 C 2.948875 2.514809 1.540000 2.514809 2.948875 17 H 3.934374 3.462461 2.163046 2.740870 3.317082 18 H 2.554754 2.740870 2.163046 3.462461 3.934374 19 H 3.317082 2.740870 2.163046 2.740870 2.554754 20 O 2.482257 1.500000 2.482257 2.928185 3.533535 21 H 3.397158 2.098214 2.723698 2.569944 3.043551 22 H 2.163046 1.090000 2.163046 2.740870 2.554754 23 H 1.090000 2.163046 2.740870 4.162607 4.490089 24 H 1.090000 2.163046 2.740870 4.162607 4.963584 25 H 1.090000 2.163046 3.462461 4.669429 4.963584 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 O 2.716389 2.716389 3.426188 0.000000 10 H 2.318755 2.564931 3.508758 1.050000 0.000000 11 H 2.488748 3.059760 2.488748 2.127933 2.700021 12 C 4.669429 4.162607 4.162607 2.928185 3.953402 13 H 4.828941 4.340783 4.691553 2.548012 3.575540 14 H 4.828941 4.691553 4.340783 3.294293 4.303138 15 H 5.564459 4.828941 4.828941 3.915180 4.918893 16 C 3.934374 2.554754 3.317082 2.928185 3.524961 17 H 4.122426 2.835818 3.960606 2.548012 3.095231 18 H 4.963762 3.538097 4.122426 3.915180 4.581646 19 H 3.538097 1.888280 2.835818 3.294293 3.611811 20 O 4.263719 4.250063 3.037559 4.299333 5.011315 21 H 3.559899 3.950110 2.576428 3.955035 4.527174 22 H 3.538097 2.835819 1.888280 4.124605 4.598296 23 H 5.576164 4.355778 4.202951 5.117353 5.824754 24 H 5.964048 5.159199 4.705429 5.117353 6.016273 25 H 5.964048 5.159199 4.355778 5.918071 6.643533 11 12 13 14 15 11 H 0.000000 12 C 2.740870 0.000000 13 H 3.080996 1.090000 0.000000 14 H 2.514810 1.090000 1.779963 0.000000 15 H 3.737486 1.090000 1.779963 1.779963 0.000000 16 C 3.462461 2.514809 2.740870 3.462461 2.740870 17 H 3.737486 2.740870 2.514809 3.737486 3.080996 18 H 4.294772 2.740870 3.080996 3.737486 2.514809 19 H 3.737486 3.462461 3.737486 4.294772 3.737486 20 O 2.548012 2.928185 3.915180 2.548012 3.294293 21 H 1.938998 3.329295 4.147854 2.870419 3.955510 22 H 3.080995 3.462461 4.294772 3.737486 3.737486 23 H 4.691553 3.317082 4.122426 3.960606 2.835819 24 H 4.340783 2.554754 3.538097 2.835819 1.888280 25 H 4.828941 3.934374 4.963762 4.122426 3.538097 16 17 18 19 20 16 C 0.000000 17 H 1.090000 0.000000 18 H 1.090000 1.779963 0.000000 19 H 1.090000 1.779963 1.779963 0.000000 20 O 3.838524 4.635583 4.124605 4.124605 0.000000 21 H 4.131488 4.815567 4.650919 4.296559 1.050000 22 H 2.740870 3.737486 3.080996 2.514809 2.127933 23 H 2.554754 3.538097 1.888280 2.835819 3.426188 24 H 3.317082 4.122426 2.835819 3.960606 2.716389 25 H 3.934374 4.963762 3.538097 4.122426 2.716389 21 22 23 24 25 21 H 0.000000 22 H 2.407016 0.000000 23 H 4.228575 2.488748 0.000000 24 H 3.693876 3.059760 1.779963 0.000000 25 H 3.659471 2.488748 1.779963 1.779963 0.000000 Stoichiometry C7H16O2 Framework group C1[X(C7H16O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.470328 -0.264967 0.579451 2 6 0 1.204333 0.556361 0.272406 3 6 0 0.031609 -0.398040 -0.019889 4 6 0 -1.234386 0.423289 -0.326934 5 6 0 -1.580820 1.305549 0.886821 6 1 0 -2.476881 1.886879 0.669497 7 1 0 -1.760007 0.673158 1.756346 8 1 0 -0.750775 1.981067 1.093705 9 8 0 -2.376649 -0.506323 -0.611637 10 1 0 -3.251767 -0.131392 -0.168809 11 1 0 -1.055199 1.055679 -1.196459 12 6 0 0.378044 -1.280300 -1.233644 13 1 0 -0.452001 -1.955818 -1.440528 14 1 0 0.557231 -0.647910 -2.103169 15 1 0 1.274105 -1.861630 -1.016320 16 6 0 -0.221554 -1.291509 1.208614 17 1 0 -1.051599 -1.967027 1.001730 18 1 0 0.674507 -1.872839 1.425938 19 1 0 -0.466758 -0.667052 2.067700 20 8 0 1.450921 1.426624 -0.924188 21 1 0 0.613469 2.037603 -1.091156 22 1 0 0.959130 1.180818 1.131492 23 1 0 2.291141 -0.897358 1.448976 24 1 0 2.715532 -0.889424 -0.279635 25 1 0 3.300373 0.410551 0.786335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1550722 1.2215564 1.1144764 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 528.3972005458 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 167 RedAO= T EigKep= 2.66D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -426.779644584 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0099 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14744 -19.14482 -10.23884 -10.23457 -10.18886 Alpha occ. eigenvalues -- -10.18624 -10.17237 -10.16664 -10.15610 -0.98377 Alpha occ. eigenvalues -- -0.97731 -0.81920 -0.74914 -0.72028 -0.68028 Alpha occ. eigenvalues -- -0.63948 -0.60967 -0.52179 -0.50208 -0.49149 Alpha occ. eigenvalues -- -0.46268 -0.44995 -0.43935 -0.42112 -0.40217 Alpha occ. eigenvalues -- -0.39130 -0.38158 -0.37866 -0.37424 -0.35612 Alpha occ. eigenvalues -- -0.34668 -0.33798 -0.32438 -0.31077 -0.30066 Alpha occ. eigenvalues -- -0.26874 -0.25612 Alpha virt. eigenvalues -- 0.04426 0.05212 0.10717 0.11231 0.12210 Alpha virt. eigenvalues -- 0.13614 0.14247 0.15088 0.16031 0.16880 Alpha virt. eigenvalues -- 0.17112 0.18511 0.19124 0.20658 0.21958 Alpha virt. eigenvalues -- 0.23231 0.23807 0.24575 0.25257 0.26807 Alpha virt. eigenvalues -- 0.27318 0.28326 0.29256 0.30337 0.49835 Alpha virt. eigenvalues -- 0.51192 0.53293 0.54978 0.55602 0.55864 Alpha virt. eigenvalues -- 0.57772 0.60221 0.62516 0.63238 0.65711 Alpha virt. eigenvalues -- 0.67142 0.70669 0.71748 0.73185 0.74959 Alpha virt. eigenvalues -- 0.79002 0.79872 0.81548 0.84311 0.84912 Alpha virt. eigenvalues -- 0.87760 0.88448 0.89102 0.90411 0.91131 Alpha virt. eigenvalues -- 0.91432 0.92610 0.93381 0.93903 0.95248 Alpha virt. eigenvalues -- 0.96515 0.98162 0.98391 0.99957 1.01955 Alpha virt. eigenvalues -- 1.04203 1.05280 1.06483 1.08333 1.09952 Alpha virt. eigenvalues -- 1.12312 1.19602 1.24893 1.29543 1.34614 Alpha virt. eigenvalues -- 1.38023 1.40833 1.44095 1.50715 1.52642 Alpha virt. eigenvalues -- 1.54322 1.61019 1.63475 1.65472 1.71783 Alpha virt. eigenvalues -- 1.73134 1.79336 1.79545 1.80915 1.83136 Alpha virt. eigenvalues -- 1.83987 1.87791 1.90732 1.91057 1.93032 Alpha virt. eigenvalues -- 1.97645 2.01074 2.02866 2.04442 2.06897 Alpha virt. eigenvalues -- 2.11176 2.13587 2.13737 2.17586 2.20737 Alpha virt. eigenvalues -- 2.22073 2.24119 2.24938 2.28019 2.30369 Alpha virt. eigenvalues -- 2.31270 2.32943 2.36096 2.36214 2.39321 Alpha virt. eigenvalues -- 2.40481 2.47986 2.52821 2.54699 2.61364 Alpha virt. eigenvalues -- 2.66626 2.78890 2.81858 2.84125 2.90690 Alpha virt. eigenvalues -- 2.99281 3.77774 3.79444 4.17524 4.26246 Alpha virt. eigenvalues -- 4.30716 4.34793 4.51328 4.51966 4.73080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.146365 0.367549 -0.038671 0.004948 0.000373 -0.000005 2 C 0.367549 4.841287 0.328548 -0.038702 -0.006912 0.000216 3 C -0.038671 0.328548 5.043612 0.343975 -0.035729 0.006305 4 C 0.004948 -0.038702 0.343975 4.829106 0.348208 -0.030443 5 C 0.000373 -0.006912 -0.035729 0.348208 5.235637 0.361170 6 H -0.000005 0.000216 0.006305 -0.030443 0.361170 0.579682 7 H -0.000068 -0.000406 -0.012711 -0.029253 0.369969 -0.031852 8 H 0.000055 0.001749 -0.007780 -0.026343 0.348751 -0.024966 9 O -0.000043 0.002212 -0.048015 0.230199 -0.033184 -0.001971 10 H 0.000002 -0.000180 0.004778 -0.027620 -0.005667 0.005068 11 H -0.000157 -0.004555 -0.064893 0.359959 -0.060644 -0.005030 12 C -0.016976 -0.047004 0.377589 -0.052012 0.006209 -0.000141 13 H 0.000268 0.005431 -0.029045 -0.008272 0.000224 -0.000002 14 H -0.000758 -0.007091 -0.030816 -0.005824 0.000031 0.000000 15 H -0.000329 -0.008236 -0.032327 0.005232 -0.000187 0.000003 16 C -0.011823 -0.044490 0.335193 -0.041964 -0.019386 0.000271 17 H 0.000179 0.004707 -0.027194 -0.006100 -0.000508 -0.000079 18 H -0.001029 -0.007054 -0.033417 0.005924 0.000281 -0.000005 19 H -0.000640 -0.004151 -0.034115 -0.008363 -0.000546 0.000043 20 O -0.038609 0.221461 -0.047413 -0.004709 -0.001660 0.000003 21 H 0.005185 -0.017916 -0.008156 0.006385 -0.000435 -0.000155 22 H -0.049630 0.362764 -0.061370 -0.012369 0.001900 0.000000 23 H 0.367481 -0.028377 -0.005065 0.000040 -0.000015 0.000000 24 H 0.372576 -0.029203 -0.011687 -0.000053 -0.000003 0.000000 25 H 0.362803 -0.025998 0.005458 -0.000108 0.000000 0.000000 7 8 9 10 11 12 1 C -0.000068 0.000055 -0.000043 0.000002 -0.000157 -0.016976 2 C -0.000406 0.001749 0.002212 -0.000180 -0.004555 -0.047004 3 C -0.012711 -0.007780 -0.048015 0.004778 -0.064893 0.377589 4 C -0.029253 -0.026343 0.230199 -0.027620 0.359959 -0.052012 5 C 0.369969 0.348751 -0.033184 -0.005667 -0.060644 0.006209 6 H -0.031852 -0.024966 -0.001971 0.005068 -0.005030 -0.000141 7 H 0.548588 -0.025859 0.000724 0.000586 0.005894 0.000025 8 H -0.025859 0.569788 0.003400 0.000332 0.000133 -0.000096 9 O 0.000724 0.003400 8.297880 0.219625 -0.034205 -0.004869 10 H 0.000586 0.000332 0.219625 0.424908 0.002254 0.000017 11 H 0.005894 0.000133 -0.034205 0.002254 0.668538 -0.008770 12 C 0.000025 -0.000096 -0.004869 0.000017 -0.008770 5.168779 13 H 0.000004 -0.000019 0.008077 -0.000212 0.000295 0.368025 14 H -0.000003 -0.000015 -0.000173 -0.000008 0.005844 0.364495 15 H -0.000001 -0.000007 0.000069 0.000001 -0.000057 0.368062 16 C 0.001951 0.000450 -0.004645 0.000472 0.007990 -0.061154 17 H 0.001502 0.000025 0.013378 -0.000654 0.000256 -0.004585 18 H -0.000109 -0.000038 0.000261 0.000008 -0.000132 -0.005163 19 H 0.004697 -0.000013 -0.000359 -0.000070 -0.000144 0.006231 20 O 0.000024 0.001169 0.000062 0.000001 0.007979 -0.008219 21 H 0.000040 0.002102 -0.000049 0.000005 0.008667 0.000183 22 H -0.000195 0.001864 -0.000025 0.000002 0.000766 0.007021 23 H -0.000008 0.000009 -0.000001 0.000000 -0.000006 -0.000210 24 H -0.000001 -0.000001 -0.000001 0.000000 0.000003 0.001749 25 H 0.000002 0.000004 0.000000 0.000000 -0.000004 0.000344 13 14 15 16 17 18 1 C 0.000268 -0.000758 -0.000329 -0.011823 0.000179 -0.001029 2 C 0.005431 -0.007091 -0.008236 -0.044490 0.004707 -0.007054 3 C -0.029045 -0.030816 -0.032327 0.335193 -0.027194 -0.033417 4 C -0.008272 -0.005824 0.005232 -0.041964 -0.006100 0.005924 5 C 0.000224 0.000031 -0.000187 -0.019386 -0.000508 0.000281 6 H -0.000002 0.000000 0.000003 0.000271 -0.000079 -0.000005 7 H 0.000004 -0.000003 -0.000001 0.001951 0.001502 -0.000109 8 H -0.000019 -0.000015 -0.000007 0.000450 0.000025 -0.000038 9 O 0.008077 -0.000173 0.000069 -0.004645 0.013378 0.000261 10 H -0.000212 -0.000008 0.000001 0.000472 -0.000654 0.000008 11 H 0.000295 0.005844 -0.000057 0.007990 0.000256 -0.000132 12 C 0.368025 0.364495 0.368062 -0.061154 -0.004585 -0.005163 13 H 0.546979 -0.026019 -0.027655 -0.004693 0.003929 -0.000071 14 H -0.026019 0.554475 -0.029171 0.006182 -0.000023 -0.000020 15 H -0.027655 -0.029171 0.585243 -0.004763 -0.000250 0.003696 16 C -0.004693 0.006182 -0.004763 5.215751 0.364523 0.367748 17 H 0.003929 -0.000023 -0.000250 0.364523 0.537911 -0.025169 18 H -0.000071 -0.000020 0.003696 0.367748 -0.025169 0.575977 19 H 0.000003 -0.000218 -0.000040 0.364072 -0.029336 -0.029935 20 O 0.000202 0.013702 -0.000053 0.003159 -0.000057 0.000010 21 H -0.000037 -0.000729 0.000013 0.000023 0.000001 0.000001 22 H -0.000142 0.000369 -0.000074 -0.001223 -0.000197 -0.000088 23 H -0.000050 0.000055 0.000167 -0.000665 0.000118 0.003774 24 H -0.000081 0.001208 0.005217 -0.000081 -0.000071 0.000443 25 H -0.000004 -0.000058 -0.000035 0.000269 -0.000001 -0.000023 19 20 21 22 23 24 1 C -0.000640 -0.038609 0.005185 -0.049630 0.367481 0.372576 2 C -0.004151 0.221461 -0.017916 0.362764 -0.028377 -0.029203 3 C -0.034115 -0.047413 -0.008156 -0.061370 -0.005065 -0.011687 4 C -0.008363 -0.004709 0.006385 -0.012369 0.000040 -0.000053 5 C -0.000546 -0.001660 -0.000435 0.001900 -0.000015 -0.000003 6 H 0.000043 0.000003 -0.000155 0.000000 0.000000 0.000000 7 H 0.004697 0.000024 0.000040 -0.000195 -0.000008 -0.000001 8 H -0.000013 0.001169 0.002102 0.001864 0.000009 -0.000001 9 O -0.000359 0.000062 -0.000049 -0.000025 -0.000001 -0.000001 10 H -0.000070 0.000001 0.000005 0.000002 0.000000 0.000000 11 H -0.000144 0.007979 0.008667 0.000766 -0.000006 0.000003 12 C 0.006231 -0.008219 0.000183 0.007021 -0.000210 0.001749 13 H 0.000003 0.000202 -0.000037 -0.000142 -0.000050 -0.000081 14 H -0.000218 0.013702 -0.000729 0.000369 0.000055 0.001208 15 H -0.000040 -0.000053 0.000013 -0.000074 0.000167 0.005217 16 C 0.364072 0.003159 0.000023 -0.001223 -0.000665 -0.000081 17 H -0.029336 -0.000057 0.000001 -0.000197 0.000118 -0.000071 18 H -0.029935 0.000010 0.000001 -0.000088 0.003774 0.000443 19 H 0.592995 0.000000 -0.000011 0.005508 0.000651 0.000087 20 O 0.000000 8.311951 0.212584 -0.035560 0.002365 0.000804 21 H -0.000011 0.212584 0.421121 -0.005316 -0.000217 -0.000129 22 H 0.005508 -0.035560 -0.005316 0.663085 -0.000262 0.005520 23 H 0.000651 0.002365 -0.000217 -0.000262 0.561337 -0.029279 24 H 0.000087 0.000804 -0.000129 0.005520 -0.029279 0.541929 25 H -0.000042 0.001588 -0.000086 -0.004052 -0.026052 -0.025995 25 1 C 0.362803 2 C -0.025998 3 C 0.005458 4 C -0.000108 5 C 0.000000 6 H 0.000000 7 H 0.000002 8 H 0.000004 9 O 0.000000 10 H 0.000000 11 H -0.000004 12 C 0.000344 13 H -0.000004 14 H -0.000058 15 H -0.000035 16 C 0.000269 17 H -0.000001 18 H -0.000023 19 H -0.000042 20 O 0.001588 21 H -0.000086 22 H -0.004052 23 H -0.026052 24 H -0.025995 25 H 0.557055 Mulliken charges: 1 1 C -0.469045 2 C 0.134353 3 C 0.082947 4 C 0.158159 5 C -0.507879 6 H 0.141889 7 H 0.166461 8 H 0.155309 9 O -0.648348 10 H 0.376350 11 H 0.110018 12 C -0.459529 13 H 0.162867 14 H 0.154562 15 H 0.135481 16 C -0.473165 17 H 0.167695 18 H 0.144134 19 H 0.133697 20 O -0.640785 21 H 0.376928 22 H 0.121705 23 H 0.154210 24 H 0.167050 25 H 0.154936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007151 2 C 0.256058 3 C 0.082947 4 C 0.268177 5 C -0.044220 9 O -0.271997 12 C -0.006619 16 C -0.027640 20 O -0.263857 Electronic spatial extent (au): = 1305.5079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5022 Y= 1.1742 Z= 1.8764 Tot= 2.6751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0417 YY= -57.3239 ZZ= -59.8104 XY= -5.8886 XZ= 0.2139 YZ= -0.7609 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0170 YY= 0.7348 ZZ= -1.7517 XY= -5.8886 XZ= 0.2139 YZ= -0.7609 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.4076 YYY= 10.1850 ZZZ= -4.7712 XYY= -3.7008 XXY= 0.4206 XXZ= 9.8704 XZZ= -1.0070 YZZ= 3.6923 YYZ= -4.1295 XYZ= 5.7101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -786.9426 YYYY= -437.1728 ZZZZ= -352.3672 XXXY= -10.0194 XXXZ= -5.4739 YYYX= 7.3963 YYYZ= -13.6421 ZZZX= 0.8014 ZZZY= -8.0883 XXYY= -234.4539 XXZZ= -219.5914 YYZZ= -132.9960 XXYZ= 1.3298 YYXZ= 6.2729 ZZXY= 0.3922 N-N= 5.283972005458D+02 E-N=-2.050353796739D+03 KE= 4.226068076064D+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 -0.015161067 -0.006964757 0.013298748 2 6 -0.001626830 -0.026151245 0.003892378 3 6 0.013451664 -0.005113872 0.000420300 4 6 0.023054454 0.027969357 0.012838253 5 6 0.006624604 -0.013258504 0.005378154 6 1 -0.002701771 0.002385668 0.004519295 7 1 -0.002194586 0.002608490 0.003839511 8 1 -0.002690350 0.004595934 0.005427119 9 8 -0.021050447 0.027143722 0.030071609 10 1 -0.010561184 -0.035749303 -0.046649951 11 1 0.004257469 -0.005816427 0.004737196 12 6 0.000413809 0.004958441 0.005517598 13 1 0.002298361 -0.001683232 -0.000031500 14 1 0.000134318 -0.003691769 -0.001735883 15 1 0.005253521 -0.004254297 -0.000296736 16 6 -0.001016197 -0.006376468 0.001214095 17 1 0.001408122 0.002105150 0.000709053 18 1 0.005153028 0.003950315 0.000403384 19 1 0.002594833 0.005836887 -0.006008332 20 8 0.002211076 0.022853574 0.034768583 21 1 0.004496010 0.003616322 -0.059967496 22 1 -0.005039538 0.001440347 -0.002041120 23 1 -0.003692465 -0.000374361 -0.002564989 24 1 -0.003655954 0.000472138 -0.004514600 25 1 -0.001960881 -0.000502112 -0.003224670 ------------------------------------------------------------------- Cartesian Forces: Max 0.059967496 RMS 0.013997290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059987546 RMS 0.011710908 Search for a local minimum. Step number 1 out of a maximum of 138 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 0.00369 0.00369 0.04513 0.04513 Eigenvalues --- 0.04739 0.04739 0.04739 0.04830 0.04830 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.06707 0.06707 Eigenvalues --- 0.14387 0.14387 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16074 0.16074 0.19564 0.19564 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.32377 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 0.39877 0.39877 RFO step: Lambda=-5.84790869D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.12150229 RMS(Int)= 0.00362150 Iteration 2 RMS(Cart)= 0.00532781 RMS(Int)= 0.00068577 Iteration 3 RMS(Cart)= 0.00001035 RMS(Int)= 0.00068573 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00297 0.00000 -0.00653 -0.00653 2.90364 R2 2.05980 -0.00117 0.00000 -0.00218 -0.00218 2.05762 R3 2.05980 -0.00061 0.00000 -0.00113 -0.00113 2.05867 R4 2.05980 0.00292 0.00000 0.00542 0.00542 2.06522 R5 2.91018 0.02981 0.00000 0.06550 0.06550 2.97568 R6 2.83459 -0.03319 0.00000 -0.06556 -0.06556 2.76903 R7 2.05980 0.00287 0.00000 0.00534 0.00534 2.06514 R8 2.91018 0.02018 0.00000 0.04435 0.04435 2.95453 R9 2.91018 0.00648 0.00000 0.01424 0.01424 2.92442 R10 2.91018 0.00956 0.00000 0.02101 0.02101 2.93119 R11 2.91018 0.00384 0.00000 0.00843 0.00843 2.91861 R12 2.83459 -0.03534 0.00000 -0.06981 -0.06981 2.76478 R13 2.05980 0.00433 0.00000 0.00804 0.00804 2.06784 R14 2.05980 0.00452 0.00000 0.00840 0.00840 2.06820 R15 2.05980 -0.00019 0.00000 -0.00036 -0.00036 2.05945 R16 2.05980 0.00073 0.00000 0.00135 0.00135 2.06116 R17 1.98421 -0.05940 0.00000 -0.09809 -0.09809 1.88612 R18 2.05980 0.00215 0.00000 0.00400 0.00400 2.06380 R19 2.05980 0.00238 0.00000 0.00441 0.00441 2.06421 R20 2.05980 0.00030 0.00000 0.00055 0.00055 2.06036 R21 2.05980 0.00157 0.00000 0.00292 0.00292 2.06272 R22 2.05980 -0.00041 0.00000 -0.00076 -0.00076 2.05904 R23 2.05980 0.00154 0.00000 0.00286 0.00286 2.06266 R24 1.98421 -0.05999 0.00000 -0.09906 -0.09906 1.88515 A1 1.91063 0.00341 0.00000 0.01306 0.01287 1.92351 A2 1.91063 0.00665 0.00000 0.02470 0.02452 1.93515 A3 1.91063 0.00080 0.00000 -0.00022 -0.00021 1.91043 A4 1.91063 -0.00259 0.00000 -0.00294 -0.00330 1.90733 A5 1.91063 -0.00351 0.00000 -0.01559 -0.01557 1.89506 A6 1.91063 -0.00476 0.00000 -0.01901 -0.01899 1.89164 A7 1.91063 0.03454 0.00000 0.11323 0.11371 2.02434 A8 1.91063 -0.02393 0.00000 -0.07522 -0.07790 1.83273 A9 1.91063 -0.00782 0.00000 -0.03331 -0.03532 1.87532 A10 1.91063 0.00125 0.00000 0.01905 0.02125 1.93188 A11 1.91063 -0.00966 0.00000 -0.01588 -0.01530 1.89534 A12 1.91063 0.00562 0.00000 -0.00787 -0.01037 1.90026 A13 1.91063 0.00052 0.00000 0.00731 0.00731 1.91795 A14 1.91063 0.00497 0.00000 0.02107 0.02119 1.93182 A15 1.91063 0.00123 0.00000 0.01956 0.01948 1.93011 A16 1.91063 -0.00756 0.00000 -0.04318 -0.04318 1.86745 A17 1.91063 0.00349 0.00000 0.01053 0.00978 1.92041 A18 1.91063 -0.00265 0.00000 -0.01528 -0.01564 1.89500 A19 1.91063 0.03641 0.00000 0.12333 0.12324 2.03388 A20 1.91063 -0.01544 0.00000 -0.04116 -0.04268 1.86796 A21 1.91063 -0.00779 0.00000 -0.02295 -0.02430 1.88634 A22 1.91063 -0.00685 0.00000 -0.00980 -0.00957 1.90106 A23 1.91063 -0.00958 0.00000 -0.02357 -0.02414 1.88649 A24 1.91063 0.00325 0.00000 -0.02584 -0.02736 1.88328 A25 1.91063 0.00160 0.00000 0.00278 0.00278 1.91341 A26 1.91063 0.00527 0.00000 0.01980 0.01950 1.93014 A27 1.91063 0.00876 0.00000 0.03144 0.03114 1.94177 A28 1.91063 -0.00437 0.00000 -0.01742 -0.01741 1.89322 A29 1.91063 -0.00648 0.00000 -0.02560 -0.02561 1.88502 A30 1.91063 -0.00478 0.00000 -0.01100 -0.01156 1.89908 A31 1.91063 -0.01202 0.00000 -0.04156 -0.04156 1.86907 A32 1.91063 0.00034 0.00000 -0.00010 -0.00011 1.91052 A33 1.91063 0.00291 0.00000 0.01070 0.01057 1.92120 A34 1.91063 0.00829 0.00000 0.02929 0.02914 1.93977 A35 1.91063 -0.00214 0.00000 -0.00864 -0.00863 1.90200 A36 1.91063 -0.00485 0.00000 -0.01806 -0.01808 1.89256 A37 1.91063 -0.00456 0.00000 -0.01320 -0.01346 1.89717 A38 1.91063 -0.00078 0.00000 -0.00386 -0.00386 1.90677 A39 1.91063 0.00649 0.00000 0.02185 0.02158 1.93221 A40 1.91063 0.01041 0.00000 0.03772 0.03741 1.94804 A41 1.91063 -0.00426 0.00000 -0.01820 -0.01814 1.89249 A42 1.91063 -0.00435 0.00000 -0.01390 -0.01395 1.89668 A43 1.91063 -0.00750 0.00000 -0.02361 -0.02416 1.88648 A44 1.91063 -0.01067 0.00000 -0.03687 -0.03687 1.87376 D1 -1.04720 -0.00053 0.00000 -0.00607 -0.00695 -1.05415 D2 3.14159 -0.00856 0.00000 -0.05268 -0.05092 3.09067 D3 1.04720 0.00400 0.00000 0.02342 0.02222 1.06942 D4 1.04720 0.00246 0.00000 0.01346 0.01278 1.05998 D5 -1.04720 -0.00556 0.00000 -0.03316 -0.03119 -1.07839 D6 3.14159 0.00699 0.00000 0.04294 0.04195 -3.09964 D7 3.14159 0.00119 0.00000 0.00517 0.00440 -3.13720 D8 1.04720 -0.00683 0.00000 -0.04144 -0.03957 1.00762 D9 -1.04720 0.00572 0.00000 0.03466 0.03357 -1.01363 D10 3.14159 0.00861 0.00000 0.03787 0.03707 -3.10452 D11 -1.04720 0.00270 0.00000 0.00236 0.00151 -1.04569 D12 1.04720 0.00326 0.00000 0.00852 0.00793 1.05513 D13 -1.04720 0.00121 0.00000 0.02675 0.02786 -1.01934 D14 1.04720 -0.00469 0.00000 -0.00876 -0.00770 1.03950 D15 3.14159 -0.00414 0.00000 -0.00260 -0.00128 3.14032 D16 1.04720 0.00295 0.00000 0.01905 0.01858 1.06578 D17 3.14159 -0.00295 0.00000 -0.01645 -0.01698 3.12461 D18 -1.04720 -0.00240 0.00000 -0.01029 -0.01056 -1.05775 D19 -3.06974 0.01756 0.00000 0.07942 0.07848 -2.99127 D20 1.11905 -0.01085 0.00000 -0.02486 -0.02421 1.09484 D21 -0.97535 -0.00323 0.00000 -0.01226 -0.01197 -0.98731 D22 -1.04720 -0.00097 0.00000 -0.00589 -0.00623 -1.05342 D23 3.14159 -0.00543 0.00000 -0.04420 -0.04357 3.09803 D24 1.04720 0.00482 0.00000 0.02671 0.02646 1.07366 D25 3.14159 -0.00274 0.00000 -0.00973 -0.01015 3.13144 D26 1.04720 -0.00720 0.00000 -0.04803 -0.04749 0.99971 D27 -1.04720 0.00305 0.00000 0.02287 0.02254 -1.02465 D28 1.04720 0.00300 0.00000 0.02899 0.02869 1.07589 D29 -1.04720 -0.00146 0.00000 -0.00932 -0.00865 -1.05585 D30 3.14159 0.00879 0.00000 0.06159 0.06138 -3.08021 D31 -3.14159 0.00214 0.00000 0.02118 0.02123 -3.12036 D32 -1.04720 0.00151 0.00000 0.01709 0.01706 -1.03013 D33 1.04720 0.00279 0.00000 0.02542 0.02553 1.07273 D34 -1.04720 0.00118 0.00000 0.01660 0.01626 -1.03094 D35 1.04720 0.00056 0.00000 0.01251 0.01209 1.05929 D36 3.14159 0.00183 0.00000 0.02083 0.02056 -3.12104 D37 1.04720 -0.00079 0.00000 -0.00632 -0.00601 1.04119 D38 3.14159 -0.00142 0.00000 -0.01041 -0.01018 3.13141 D39 -1.04720 -0.00015 0.00000 -0.00208 -0.00171 -1.04891 D40 3.14159 -0.00134 0.00000 -0.01442 -0.01425 3.12735 D41 -1.04720 -0.00306 0.00000 -0.02569 -0.02571 -1.07290 D42 1.04720 -0.00190 0.00000 -0.01813 -0.01785 1.02935 D43 1.04720 -0.00486 0.00000 -0.04180 -0.04193 1.00527 D44 3.14159 -0.00659 0.00000 -0.05307 -0.05339 3.08820 D45 -1.04720 -0.00543 0.00000 -0.04551 -0.04553 -1.09273 D46 -1.04720 0.00388 0.00000 0.01400 0.01404 -1.03315 D47 1.04720 0.00216 0.00000 0.00273 0.00258 1.04978 D48 3.14159 0.00332 0.00000 0.01030 0.01044 -3.13115 D49 3.14159 0.00239 0.00000 0.00332 0.00294 -3.13866 D50 -1.04720 0.00124 0.00000 -0.00418 -0.00472 -1.05191 D51 1.04720 0.00398 0.00000 0.01372 0.01348 1.06068 D52 -1.04720 0.00158 0.00000 0.02243 0.02284 -1.02435 D53 1.04720 0.00043 0.00000 0.01493 0.01519 1.06239 D54 -3.14159 0.00318 0.00000 0.03283 0.03338 -3.10821 D55 1.04720 -0.00450 0.00000 -0.02966 -0.02968 1.01752 D56 3.14159 -0.00565 0.00000 -0.03716 -0.03733 3.10427 D57 -1.04720 -0.00290 0.00000 -0.01925 -0.01913 -1.06633 D58 2.44253 0.01683 0.00000 0.07321 0.07237 2.51490 D59 0.34813 -0.01412 0.00000 -0.04663 -0.04610 0.30204 D60 -1.74626 -0.00018 0.00000 0.00407 0.00437 -1.74189 Item Value Threshold Converged? Maximum Force 0.059988 0.000450 NO RMS Force 0.011711 0.000300 NO Maximum Displacement 0.437658 0.001800 NO RMS Displacement 0.120942 0.001200 NO Predicted change in Energy=-3.150111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120382 -0.058222 -0.070672 2 6 0 0.008377 0.008585 1.459008 3 6 0 1.476676 0.032019 2.027431 4 6 0 1.441819 0.045908 3.590448 5 6 0 0.728320 1.244226 4.254007 6 1 0 0.773158 1.141930 5.342737 7 1 0 1.211466 2.180376 3.974932 8 1 0 -0.321771 1.289939 3.962664 9 8 0 2.830176 0.006419 4.050274 10 1 0 2.883370 0.571282 4.871428 11 1 0 0.949663 -0.871537 3.927304 12 6 0 2.247381 -1.241207 1.603425 13 1 0 3.254272 -1.214621 2.025537 14 1 0 1.731686 -2.131398 1.970592 15 1 0 2.330071 -1.307739 0.518310 16 6 0 2.245188 1.272730 1.502074 17 1 0 3.253477 1.275133 1.920191 18 1 0 2.322850 1.246240 0.415573 19 1 0 1.747892 2.202667 1.783693 20 8 0 -0.719175 -1.163669 1.952586 21 1 0 -0.779705 -1.080348 2.944833 22 1 0 -0.508755 0.911803 1.792229 23 1 0 0.351939 0.810681 -0.526199 24 1 0 0.342103 -0.964507 -0.459964 25 1 0 -1.177693 -0.064748 -0.347099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536542 0.000000 3 C 2.638328 1.574660 0.000000 4 C 3.981848 2.568888 1.563468 0.000000 5 C 4.595598 3.139610 2.643317 1.544461 0.000000 6 H 5.616385 4.117368 3.566244 2.172301 1.094444 7 H 4.811658 3.534682 2.911793 2.181020 1.089812 8 H 4.257451 2.831812 2.926073 2.190070 1.090717 9 O 5.068745 3.831086 2.434033 1.463057 2.447749 10 H 5.817487 4.497424 3.218371 1.998749 2.340578 11 H 4.217854 2.784442 2.168796 1.094255 2.152251 12 C 3.131830 2.568263 1.547537 2.500771 3.938339 13 H 4.137590 3.514687 2.171167 2.706079 4.170425 14 H 3.448910 2.794823 2.179136 2.729215 4.197090 15 H 2.812990 2.829820 2.191046 3.472662 4.799330 16 C 3.137019 2.569677 1.551120 2.551823 3.142425 17 H 4.138151 3.513902 2.171141 2.753698 3.438614 18 H 2.812017 2.824417 2.188248 3.506686 4.156454 19 H 3.469977 2.818746 2.201063 2.830133 2.839118 20 O 2.382045 1.465309 2.501406 2.969102 3.631769 21 H 3.251572 2.003628 2.677731 2.573022 3.064592 22 H 2.135927 1.092825 2.184325 2.790718 2.775105 23 H 1.088846 2.168511 2.896959 4.326604 4.814561 24 H 1.089401 2.177322 2.909888 4.316961 5.220076 25 H 1.092868 2.161980 3.562783 4.730577 5.149415 6 7 8 9 10 6 H 0.000000 7 H 1.772392 0.000000 8 H 1.767874 1.773089 0.000000 9 O 2.681636 2.711455 3.404390 0.000000 10 H 2.236240 2.487600 3.408116 0.998094 0.000000 11 H 2.467521 3.063492 2.507942 2.079004 2.590815 12 C 4.672808 4.290035 4.309669 2.807720 3.790704 13 H 4.765824 4.415790 4.776334 2.402156 3.380253 14 H 4.796334 4.783242 4.459886 3.178368 4.128644 15 H 5.630272 5.036513 5.063968 3.801564 4.773520 16 C 4.115176 2.829740 3.555851 2.905009 3.500264 17 H 4.228894 3.035001 4.117561 2.515168 3.056498 18 H 5.166176 3.844063 4.424679 3.873705 4.541409 19 H 3.839539 2.256053 3.140779 3.336500 3.672170 20 O 4.363024 4.358887 3.196644 4.285709 4.950558 21 H 3.619372 3.957043 2.619913 3.928652 4.456206 22 H 3.781847 3.054935 2.211048 4.131217 4.593902 23 H 5.893349 4.782785 4.564369 5.266176 5.966560 24 H 6.188233 5.505850 5.008282 5.241703 6.102493 25 H 6.134828 5.424814 4.598024 5.950207 6.643025 11 12 13 14 15 11 H 0.000000 12 C 2.687218 0.000000 13 H 3.007598 1.092115 0.000000 14 H 2.455102 1.092334 1.778136 0.000000 15 H 3.703652 1.090293 1.770467 1.773585 0.000000 16 C 3.486833 2.515980 2.734809 3.474375 2.762936 17 H 3.734200 2.728467 2.491982 3.731332 3.080451 18 H 4.324683 2.757550 3.084700 3.765104 2.556056 19 H 3.831836 3.484574 3.742396 4.338123 3.776649 20 O 2.601898 2.988040 3.974444 2.635061 3.372804 21 H 1.999891 3.314891 4.139578 2.891528 3.951003 22 H 3.140992 3.502483 4.328567 3.783182 3.822064 23 H 4.798002 3.512583 4.363112 4.097987 3.080861 24 H 4.430112 2.822095 3.836796 3.033180 2.242062 25 H 4.842217 4.113360 5.156930 4.255258 3.820781 16 17 18 19 20 16 C 0.000000 17 H 1.091547 0.000000 18 H 1.089595 1.769400 0.000000 19 H 1.091511 1.773622 1.765526 0.000000 20 O 3.863476 4.661627 4.174205 4.176980 0.000000 21 H 4.094937 4.781708 4.629905 4.302927 0.997578 22 H 2.792608 3.781900 3.166231 2.599781 2.092266 23 H 2.812787 3.823541 2.227361 3.036761 3.345104 24 H 3.532216 4.376896 3.094726 4.128103 2.643175 25 H 4.113927 5.154721 3.814991 4.270889 2.589674 21 22 23 24 25 21 H 0.000000 22 H 2.317451 0.000000 23 H 4.111529 2.475102 0.000000 24 H 3.586714 3.052356 1.776450 0.000000 25 H 3.467946 2.444965 1.771504 1.769770 0.000000 Stoichiometry C7H16O2 Framework group C1[X(C7H16O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598740 -0.160720 0.535795 2 6 0 1.254840 0.528500 0.253184 3 6 0 0.024883 -0.426892 0.020837 4 6 0 -1.249974 0.417115 -0.306000 5 6 0 -1.710185 1.418881 0.775679 6 1 0 -2.607607 1.943367 0.433108 7 1 0 -1.947187 0.898872 1.703640 8 1 0 -0.940167 2.164610 0.977235 9 8 0 -2.334505 -0.529145 -0.568528 10 1 0 -3.171288 -0.124481 -0.204889 11 1 0 -1.060375 0.975636 -1.227684 12 6 0 0.275512 -1.355720 -1.191324 13 1 0 -0.597052 -1.993642 -1.347541 14 1 0 0.445850 -0.760256 -2.091103 15 1 0 1.143765 -1.993821 -1.024878 16 6 0 -0.226897 -1.306349 1.273488 17 1 0 -1.091236 -1.948507 1.094531 18 1 0 0.635733 -1.939287 1.479588 19 1 0 -0.420557 -0.698522 2.159173 20 8 0 1.495774 1.359211 -0.929610 21 1 0 0.688817 1.930733 -1.061308 22 1 0 1.035054 1.179045 1.103332 23 1 0 2.528593 -0.766043 1.438153 24 1 0 2.893621 -0.793972 -0.300166 25 1 0 3.372366 0.596848 0.683963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1419168 1.1834296 1.0636145 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 523.7064081470 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 167 RedAO= T EigKep= 2.93D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/scratch/webmo-13362/385178/Gau-23322.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 0.022651 -0.001545 -0.000162 Ang= 2.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -426.803986179 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001553810 0.000537516 0.010113337 2 6 -0.000271662 -0.017532996 0.003780035 3 6 0.000570548 0.000725959 -0.004855487 4 6 0.013619490 0.012343627 0.004687763 5 6 0.004117056 -0.009237900 -0.006735643 6 1 -0.000891054 -0.000269449 0.001701512 7 1 0.000226227 0.003333769 -0.000575504 8 1 -0.003053479 0.001833306 0.000803312 9 8 -0.011734024 0.013604546 0.016616504 10 1 -0.001463548 -0.015809041 -0.020519153 11 1 0.000435158 -0.004237894 0.001660832 12 6 -0.002965204 0.003990817 0.003774559 13 1 0.000205485 -0.001209889 0.000000062 14 1 -0.000076700 -0.002130739 -0.001087087 15 1 0.000370750 -0.000650517 -0.002685751 16 6 -0.004853345 -0.006575211 0.004394285 17 1 0.000482214 0.001179816 0.000712050 18 1 0.000994275 0.000288008 -0.002762199 19 1 -0.000864832 0.003811034 -0.000482767 20 8 0.003960660 0.014046357 0.018444170 21 1 0.000485466 -0.001983670 -0.024942207 22 1 -0.001792240 0.004242575 0.002078188 23 1 0.000945010 0.002034368 -0.003020705 24 1 0.000721101 -0.002023917 -0.001704884 25 1 -0.000721160 -0.000310477 0.000604778 ------------------------------------------------------------------- Cartesian Forces: Max 0.024942207 RMS 0.006999245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025898524 RMS 0.004022894 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.43D-02 DEPred=-3.15D-02 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 5.0454D-01 1.1303D+00 Trust test= 7.73D-01 RLast= 3.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00240 0.00369 0.00369 0.03732 0.03833 Eigenvalues --- 0.04432 0.04628 0.04657 0.04955 0.05331 Eigenvalues --- 0.05416 0.05464 0.05500 0.05574 0.05621 Eigenvalues --- 0.05648 0.05662 0.05699 0.07613 0.07668 Eigenvalues --- 0.14247 0.14565 0.15809 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16279 0.17006 0.17477 0.19571 0.24075 Eigenvalues --- 0.27634 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.29301 0.32369 0.33642 0.34710 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 0.35794 0.38678 0.39910 RFO step: Lambda=-7.65836727D-03 EMin= 2.36807347D-03 Quartic linear search produced a step of 0.21167. Iteration 1 RMS(Cart)= 0.03872715 RMS(Int)= 0.00114513 Iteration 2 RMS(Cart)= 0.00137347 RMS(Int)= 0.00018646 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00018643 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90364 -0.00617 -0.00138 -0.02466 -0.02604 2.87760 R2 2.05762 0.00330 -0.00046 0.01145 0.01099 2.06861 R3 2.05867 0.00261 -0.00024 0.00899 0.00875 2.06742 R4 2.06522 0.00054 0.00115 0.00119 0.00234 2.06756 R5 2.97568 -0.00649 0.01386 -0.03470 -0.02083 2.95484 R6 2.76903 -0.01405 -0.01388 -0.04340 -0.05727 2.71176 R7 2.06514 0.00498 0.00113 0.01629 0.01742 2.08256 R8 2.95453 -0.00237 0.00939 -0.01515 -0.00576 2.94876 R9 2.92442 -0.00123 0.00301 -0.00679 -0.00378 2.92065 R10 2.93119 -0.00377 0.00445 -0.01808 -0.01363 2.91756 R11 2.91861 -0.00560 0.00178 -0.02410 -0.02232 2.89629 R12 2.76478 -0.01370 -0.01478 -0.04164 -0.05642 2.70836 R13 2.06784 0.00387 0.00170 0.01219 0.01389 2.08173 R14 2.06820 0.00168 0.00178 0.00471 0.00648 2.07468 R15 2.05945 0.00311 -0.00008 0.01060 0.01053 2.06997 R16 2.06116 0.00281 0.00029 0.00938 0.00967 2.07083 R17 1.88612 -0.02590 -0.02076 -0.06559 -0.08635 1.79978 R18 2.06380 0.00017 0.00085 0.00009 0.00094 2.06474 R19 2.06421 0.00141 0.00093 0.00426 0.00519 2.06940 R20 2.06036 0.00273 0.00012 0.00922 0.00934 2.06969 R21 2.06272 0.00072 0.00062 0.00211 0.00273 2.06545 R22 2.05904 0.00282 -0.00016 0.00965 0.00949 2.06853 R23 2.06266 0.00352 0.00060 0.01160 0.01221 2.07486 R24 1.88515 -0.02501 -0.02097 -0.06283 -0.08380 1.80135 A1 1.92351 0.00278 0.00273 0.02104 0.02365 1.94716 A2 1.93515 0.00095 0.00519 0.00326 0.00828 1.94343 A3 1.91043 -0.00183 -0.00004 -0.01559 -0.01557 1.89485 A4 1.90733 -0.00140 -0.00070 -0.00489 -0.00590 1.90143 A5 1.89506 -0.00043 -0.00330 -0.00042 -0.00360 1.89146 A6 1.89164 -0.00014 -0.00402 -0.00389 -0.00790 1.88373 A7 2.02434 -0.00254 0.02407 -0.02952 -0.00531 2.01903 A8 1.83273 -0.00212 -0.01649 -0.00300 -0.02008 1.81265 A9 1.87532 0.00166 -0.00748 0.00660 -0.00142 1.87390 A10 1.93188 0.00460 0.00450 0.03384 0.03883 1.97071 A11 1.89534 -0.00071 -0.00324 -0.00619 -0.00937 1.88597 A12 1.90026 -0.00093 -0.00220 -0.00108 -0.00392 1.89634 A13 1.91795 0.00013 0.00155 -0.00894 -0.00751 1.91044 A14 1.93182 -0.00053 0.00448 -0.00537 -0.00075 1.93107 A15 1.93011 -0.00078 0.00412 -0.01919 -0.01517 1.91494 A16 1.86745 0.00050 -0.00914 0.02113 0.01199 1.87944 A17 1.92041 -0.00062 0.00207 -0.00823 -0.00661 1.91381 A18 1.89500 0.00135 -0.00331 0.02217 0.01880 1.91380 A19 2.03388 -0.00245 0.02609 -0.02352 0.00234 2.03622 A20 1.86796 0.00074 -0.00903 0.01528 0.00565 1.87361 A21 1.88634 0.00029 -0.00514 -0.00571 -0.01117 1.87517 A22 1.90106 0.00237 -0.00203 0.02557 0.02349 1.92455 A23 1.88649 0.00098 -0.00511 0.00849 0.00338 1.88987 A24 1.88328 -0.00203 -0.00579 -0.02124 -0.02735 1.85592 A25 1.91341 -0.00025 0.00059 -0.00293 -0.00233 1.91108 A26 1.93014 0.00128 0.00413 0.00822 0.01217 1.94231 A27 1.94177 0.00287 0.00659 0.01568 0.02212 1.96389 A28 1.89322 -0.00037 -0.00369 0.00132 -0.00237 1.89085 A29 1.88502 -0.00171 -0.00542 -0.01206 -0.01745 1.86757 A30 1.89908 -0.00197 -0.00245 -0.01105 -0.01380 1.88528 A31 1.86907 0.00038 -0.00880 0.00829 -0.00051 1.86856 A32 1.91052 0.00130 -0.00002 0.01148 0.01137 1.92190 A33 1.92120 0.00198 0.00224 0.01258 0.01472 1.93592 A34 1.93977 -0.00002 0.00617 -0.00596 0.00018 1.93995 A35 1.90200 -0.00126 -0.00183 -0.00416 -0.00613 1.89587 A36 1.89256 -0.00065 -0.00383 -0.00186 -0.00570 1.88685 A37 1.89717 -0.00143 -0.00285 -0.01245 -0.01534 1.88183 A38 1.90677 0.00057 -0.00082 0.00473 0.00389 1.91066 A39 1.93221 0.00049 0.00457 0.00062 0.00510 1.93732 A40 1.94804 0.00196 0.00792 0.00908 0.01688 1.96492 A41 1.89249 -0.00056 -0.00384 -0.00143 -0.00526 1.88723 A42 1.89668 -0.00129 -0.00295 -0.00736 -0.01037 1.88631 A43 1.88648 -0.00129 -0.00511 -0.00617 -0.01145 1.87503 A44 1.87376 0.00080 -0.00780 0.01071 0.00290 1.87666 D1 -1.05415 0.00108 -0.00147 0.00849 0.00675 -1.04740 D2 3.09067 -0.00161 -0.01078 -0.01395 -0.02441 3.06626 D3 1.06942 -0.00028 0.00470 -0.01426 -0.00993 1.05949 D4 1.05998 0.00180 0.00271 0.01854 0.02117 1.08114 D5 -1.07839 -0.00089 -0.00660 -0.00390 -0.00999 -1.08838 D6 -3.09964 0.00044 0.00888 -0.00421 0.00449 -3.09515 D7 -3.13720 0.00105 0.00093 0.00580 0.00660 -3.13060 D8 1.00762 -0.00165 -0.00838 -0.01664 -0.02456 0.98306 D9 -1.01363 -0.00031 0.00711 -0.01695 -0.01008 -1.02371 D10 -3.10452 -0.00011 0.00785 -0.01111 -0.00341 -3.10793 D11 -1.04569 0.00027 0.00032 0.00608 0.00622 -1.03947 D12 1.05513 0.00110 0.00168 0.01775 0.01930 1.07443 D13 -1.01934 -0.00115 0.00590 -0.00983 -0.00366 -1.02300 D14 1.03950 -0.00077 -0.00163 0.00737 0.00597 1.04547 D15 3.14032 0.00006 -0.00027 0.01903 0.01905 -3.12382 D16 1.06578 0.00002 0.00393 0.00529 0.00912 1.07490 D17 3.12461 0.00040 -0.00359 0.02249 0.01875 -3.13982 D18 -1.05775 0.00123 -0.00223 0.03415 0.03183 -1.02593 D19 -2.99127 -0.00015 0.01661 0.04504 0.06133 -2.92994 D20 1.09484 0.00159 -0.00512 0.06281 0.05795 1.15279 D21 -0.98731 0.00027 -0.00253 0.05064 0.04815 -0.93916 D22 -1.05342 0.00130 -0.00132 0.05016 0.04875 -1.00467 D23 3.09803 -0.00072 -0.00922 0.02071 0.01163 3.10966 D24 1.07366 0.00112 0.00560 0.04047 0.04601 1.11967 D25 3.13144 0.00156 -0.00215 0.04906 0.04679 -3.10496 D26 0.99971 -0.00046 -0.01005 0.01960 0.00967 1.00938 D27 -1.02465 0.00138 0.00477 0.03936 0.04404 -0.98061 D28 1.07589 0.00000 0.00607 0.01493 0.02096 1.09684 D29 -1.05585 -0.00202 -0.00183 -0.01452 -0.01616 -1.07201 D30 -3.08021 -0.00018 0.01299 0.00524 0.01821 -3.06200 D31 -3.12036 -0.00003 0.00449 0.02454 0.02903 -3.09133 D32 -1.03013 0.00044 0.00361 0.03433 0.03799 -0.99214 D33 1.07273 -0.00005 0.00540 0.02318 0.02861 1.10134 D34 -1.03094 0.00013 0.00344 0.02356 0.02682 -1.00411 D35 1.05929 0.00060 0.00256 0.03334 0.03579 1.09508 D36 -3.12104 0.00011 0.00435 0.02219 0.02641 -3.09463 D37 1.04119 0.00039 -0.00127 0.03728 0.03609 1.07728 D38 3.13141 0.00086 -0.00215 0.04707 0.04506 -3.10672 D39 -1.04891 0.00037 -0.00036 0.03591 0.03567 -1.01324 D40 3.12735 -0.00065 -0.00302 -0.05706 -0.05997 3.06738 D41 -1.07290 -0.00068 -0.00544 -0.05546 -0.06085 -1.13375 D42 1.02935 -0.00066 -0.00378 -0.05676 -0.06042 0.96893 D43 1.00527 0.00012 -0.00888 -0.02773 -0.03667 0.96860 D44 3.08820 0.00009 -0.01130 -0.02612 -0.03755 3.05065 D45 -1.09273 0.00011 -0.00964 -0.02743 -0.03712 -1.12985 D46 -1.03315 -0.00091 0.00297 -0.06135 -0.05838 -1.09153 D47 1.04978 -0.00095 0.00055 -0.05975 -0.05926 0.99052 D48 -3.13115 -0.00093 0.00221 -0.06106 -0.05883 3.09320 D49 -3.13866 -0.00078 0.00062 -0.01781 -0.01734 3.12719 D50 -1.05191 -0.00060 -0.00100 -0.01292 -0.01414 -1.06605 D51 1.06068 -0.00030 0.00285 -0.01078 -0.00798 1.05270 D52 -1.02435 0.00035 0.00484 0.00605 0.01101 -1.01335 D53 1.06239 0.00053 0.00322 0.01094 0.01421 1.07660 D54 -3.10821 0.00083 0.00707 0.01308 0.02037 -3.08784 D55 1.01752 -0.00024 -0.00628 -0.00066 -0.00694 1.01058 D56 3.10427 -0.00006 -0.00790 0.00423 -0.00374 3.10052 D57 -1.06633 0.00024 -0.00405 0.00638 0.00242 -1.06391 D58 2.51490 0.00059 0.01532 0.08498 0.10017 2.61507 D59 0.30204 0.00161 -0.00976 0.08766 0.07782 0.37986 D60 -1.74189 0.00029 0.00093 0.07552 0.07665 -1.66523 Item Value Threshold Converged? Maximum Force 0.025899 0.000450 NO RMS Force 0.004023 0.000300 NO Maximum Displacement 0.136503 0.001800 NO RMS Displacement 0.038823 0.001200 NO Predicted change in Energy=-4.539953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107991 -0.067457 -0.031145 2 6 0 0.031396 0.010929 1.483195 3 6 0 1.496645 0.029379 2.028779 4 6 0 1.470185 0.061718 3.588637 5 6 0 0.718423 1.227840 4.239814 6 1 0 0.761433 1.127151 5.332215 7 1 0 1.162716 2.190532 3.964697 8 1 0 -0.341254 1.251714 3.961665 9 8 0 2.830233 0.034005 4.039823 10 1 0 2.860425 0.507732 4.865498 11 1 0 1.011034 -0.879430 3.930623 12 6 0 2.254391 -1.247072 1.598448 13 1 0 3.259748 -1.249502 2.026295 14 1 0 1.728534 -2.146429 1.935841 15 1 0 2.348074 -1.302551 0.508639 16 6 0 2.235199 1.276116 1.496022 17 1 0 3.233063 1.325593 1.939243 18 1 0 2.347567 1.230457 0.408146 19 1 0 1.710183 2.210726 1.733511 20 8 0 -0.726997 -1.111506 1.956700 21 1 0 -0.835380 -1.008114 2.898091 22 1 0 -0.467221 0.937114 1.811920 23 1 0 0.367970 0.786424 -0.523720 24 1 0 0.326545 -0.991514 -0.423828 25 1 0 -1.172519 -0.061913 -0.283766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522760 0.000000 3 C 2.612952 1.563635 0.000000 4 C 3.950968 2.550604 1.560417 0.000000 5 C 4.538926 3.090603 2.632606 1.532651 0.000000 6 H 5.563148 4.073557 3.557854 2.162762 1.097874 7 H 4.762349 3.491190 2.920594 2.183532 1.095382 8 H 4.211550 2.796646 2.933943 2.199216 1.095834 9 O 5.021577 3.790827 2.413043 1.433202 2.434128 10 H 5.754950 4.437363 3.183660 1.939605 2.344826 11 H 4.196084 2.782505 2.163045 1.101605 2.149838 12 C 3.102887 2.556864 1.545539 2.507740 3.932073 13 H 4.119703 3.507976 2.178090 2.713438 4.182729 14 H 3.400585 2.781970 2.190103 2.770269 4.208837 15 H 2.801621 2.835839 2.193125 3.481135 4.793778 16 C 3.102896 2.541183 1.543906 2.537528 3.135496 17 H 4.121366 3.490987 2.168717 2.724999 3.409633 18 H 2.811996 2.829775 2.189317 3.500182 4.163628 19 H 3.407329 2.778506 2.211573 2.849093 2.869008 20 O 2.329106 1.435000 2.500279 2.977798 3.574128 21 H 3.161385 1.947224 2.696375 2.633823 3.035460 22 H 2.129576 1.102043 2.174345 2.770665 2.717526 23 H 1.094661 2.177701 2.891760 4.318745 4.796762 24 H 1.094031 2.174567 2.902868 4.303149 5.179639 25 H 1.094106 2.139362 3.532794 4.689848 5.069704 6 7 8 9 10 6 H 0.000000 7 H 1.778177 0.000000 8 H 1.763475 1.772940 0.000000 9 O 2.673046 2.727062 3.398125 0.000000 10 H 2.237693 2.554501 3.408984 0.952401 0.000000 11 H 2.460310 3.073896 2.524167 2.038572 2.493683 12 C 4.669783 4.313701 4.308840 2.816570 3.757690 13 H 4.776940 4.470882 4.792593 2.426143 3.362797 14 H 4.815285 4.821373 4.464903 3.224093 4.112011 15 H 5.629189 5.054804 5.067558 3.806326 4.745718 16 C 4.112245 2.842664 3.566245 2.892720 3.512078 17 H 4.202451 3.022734 4.107480 2.498581 3.061164 18 H 5.174259 3.869712 4.456199 3.854029 4.544595 19 H 3.876201 2.297459 3.176912 3.363287 3.746009 20 O 4.315219 4.301921 3.123058 4.278491 4.894143 21 H 3.610281 3.919359 2.546011 3.978227 4.452803 22 H 3.733388 2.976945 2.176292 4.080731 4.536732 23 H 5.879021 4.769595 4.564885 5.239733 5.944213 24 H 6.148976 5.484866 4.970974 5.219610 6.053533 25 H 6.057499 5.345678 4.521095 5.892762 6.565368 11 12 13 14 15 11 H 0.000000 12 C 2.668359 0.000000 13 H 2.969871 1.092613 0.000000 14 H 2.469666 1.095081 1.776872 0.000000 15 H 3.698200 1.095233 1.771226 1.769989 0.000000 16 C 3.474513 2.525339 2.776623 3.487687 2.763547 17 H 3.710139 2.773544 2.576704 3.783986 3.120412 18 H 4.318077 2.750209 3.098495 3.757713 2.535001 19 H 3.855538 3.502966 3.802637 4.361889 3.774962 20 O 2.640262 3.005893 3.989739 2.664795 3.404327 21 H 2.119416 3.360485 4.193849 2.965695 3.991310 22 H 3.158159 3.496199 4.326377 3.787470 3.826294 23 H 4.798935 3.492461 4.360040 4.062290 3.057842 24 H 4.409346 2.805619 3.830579 2.977825 2.247848 25 H 4.816359 4.085467 5.137289 4.205707 3.815975 16 17 18 19 20 16 C 0.000000 17 H 1.092989 0.000000 18 H 1.094616 1.771274 0.000000 19 H 1.097971 1.773400 1.767422 0.000000 20 O 3.832436 4.649928 4.163623 4.126365 0.000000 21 H 4.075777 4.787255 4.619760 4.265803 0.953234 22 H 2.741858 3.722798 3.159061 2.523752 2.070093 23 H 2.793868 3.816496 2.232565 2.987519 3.309619 24 H 3.531421 4.404649 3.116708 4.101575 2.606005 25 H 4.070689 5.126021 3.813131 4.188588 2.513926 21 22 23 24 25 21 H 0.000000 22 H 2.258145 0.000000 23 H 4.046877 2.485048 0.000000 24 H 3.519303 3.057489 1.781224 0.000000 25 H 3.336641 2.426396 1.774926 1.769455 0.000000 Stoichiometry C7H16O2 Framework group C1[X(C7H16O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.566198 -0.145583 0.517205 2 6 0 1.229572 0.525059 0.230035 3 6 0 0.017692 -0.440821 0.021757 4 6 0 -1.259743 0.391828 -0.309541 5 6 0 -1.679423 1.446707 0.720079 6 1 0 -2.577019 1.969259 0.364283 7 1 0 -1.908490 0.988364 1.688228 8 1 0 -0.907498 2.207979 0.879607 9 8 0 -2.328670 -0.536249 -0.533454 10 1 0 -3.134653 -0.103276 -0.268893 11 1 0 -1.083053 0.898892 -1.271414 12 6 0 0.278381 -1.393641 -1.166883 13 1 0 -0.593624 -2.029640 -1.336926 14 1 0 0.483601 -0.829326 -2.082653 15 1 0 1.139640 -2.041669 -0.972382 16 6 0 -0.218233 -1.264970 1.305799 17 1 0 -1.111164 -1.883213 1.183017 18 1 0 0.629462 -1.927289 1.508115 19 1 0 -0.360686 -0.632930 2.192237 20 8 0 1.495418 1.343583 -0.918255 21 1 0 0.752678 1.930412 -1.030614 22 1 0 1.000349 1.181289 1.085206 23 1 0 2.525155 -0.750704 1.428483 24 1 0 2.880729 -0.780149 -0.316641 25 1 0 3.323921 0.631848 0.653315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1554952 1.2036312 1.0739982 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 526.7501443462 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 167 RedAO= T EigKep= 2.77D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/scratch/webmo-13362/385178/Gau-23322.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011943 -0.000192 0.001001 Ang= 1.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -426.807027976 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0093 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 0.001904989 0.003223454 -0.002711293 2 6 -0.002355080 -0.001855525 -0.001121654 3 6 -0.002152455 0.000431148 -0.001488142 4 6 0.001531783 -0.004171745 -0.000165453 5 6 0.000579931 -0.000285734 -0.001605982 6 1 -0.000134339 0.000506548 0.000091798 7 1 -0.000253247 0.000032965 0.000366324 8 1 0.000585566 0.000014272 0.000481433 9 8 -0.000168415 -0.003519848 -0.012867873 10 1 0.002568585 0.006518253 0.014968046 11 1 -0.003068615 -0.000205147 -0.000759605 12 6 -0.000728437 0.001680425 -0.000032079 13 1 0.000015651 -0.000386656 0.000177093 14 1 -0.000397410 0.000347672 -0.000071495 15 1 0.000313570 0.000357391 0.000296820 16 6 -0.000253721 -0.001185625 -0.000026253 17 1 0.000093623 0.000655294 0.000198133 18 1 0.000723728 -0.000073196 0.000362876 19 1 -0.000393061 -0.000791951 -0.000285409 20 8 0.003539454 -0.001208201 -0.010668527 21 1 -0.002712497 -0.000135477 0.016105811 22 1 0.001260547 0.000891287 -0.000331710 23 1 -0.000435645 -0.000846385 -0.000628414 24 1 -0.000187123 0.000153494 0.000085317 25 1 0.000122618 -0.000146714 -0.000369762 ------------------------------------------------------------------- Cartesian Forces: Max 0.016105811 RMS 0.003521108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016310802 RMS 0.002276942 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.04D-03 DEPred=-4.54D-03 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 8.4853D-01 1.0159D+00 Trust test= 6.70D-01 RLast= 3.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00239 0.00365 0.00372 0.03610 0.03817 Eigenvalues --- 0.04531 0.04561 0.04731 0.04878 0.05205 Eigenvalues --- 0.05286 0.05309 0.05370 0.05489 0.05528 Eigenvalues --- 0.05567 0.05596 0.05710 0.07664 0.07704 Eigenvalues --- 0.14286 0.14543 0.15184 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16055 Eigenvalues --- 0.16391 0.17485 0.17796 0.19855 0.23730 Eigenvalues --- 0.28096 0.28519 0.28519 0.28519 0.28657 Eigenvalues --- 0.30655 0.32364 0.33354 0.34720 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 --- 0.34821 0.37376 0.39891 0.48642 RFO step: Lambda=-2.03740163D-03 EMin= 2.30875975D-03 Quartic linear search produced a step of -0.24340. Iteration 1 RMS(Cart)= 0.05700682 RMS(Int)= 0.00272735 Iteration 2 RMS(Cart)= 0.00283663 RMS(Int)= 0.00002372 Iteration 3 RMS(Cart)= 0.00001184 RMS(Int)= 0.00002193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87760 0.00336 0.00634 0.00160 0.00794 2.88554 R2 2.06861 -0.00057 -0.00267 0.00174 -0.00094 2.06767 R3 2.06742 -0.00022 -0.00213 0.00184 -0.00029 2.06713 R4 2.06756 -0.00004 -0.00057 0.00041 -0.00016 2.06740 R5 2.95484 -0.00122 0.00507 -0.00966 -0.00459 2.95025 R6 2.71176 0.00241 0.01394 -0.00827 0.00567 2.71743 R7 2.08256 0.00007 -0.00424 0.00453 0.00029 2.08285 R8 2.94876 0.00045 0.00140 -0.00123 0.00018 2.94894 R9 2.92065 -0.00215 0.00092 -0.00653 -0.00561 2.91504 R10 2.91756 -0.00113 0.00332 -0.00672 -0.00340 2.91416 R11 2.89629 -0.00043 0.00543 -0.00704 -0.00161 2.89468 R12 2.70836 0.00287 0.01373 -0.00697 0.00676 2.71512 R13 2.08173 0.00122 -0.00338 0.00587 0.00249 2.08422 R14 2.07468 0.00003 -0.00158 0.00157 -0.00001 2.07467 R15 2.06997 -0.00017 -0.00256 0.00239 -0.00017 2.06980 R16 2.07083 -0.00068 -0.00235 0.00111 -0.00125 2.06958 R17 1.79978 0.01631 0.02102 0.00874 0.02976 1.82953 R18 2.06474 0.00009 -0.00023 0.00035 0.00012 2.06486 R19 2.06940 -0.00012 -0.00126 0.00100 -0.00026 2.06914 R20 2.06969 -0.00029 -0.00227 0.00181 -0.00046 2.06923 R21 2.06545 0.00019 -0.00066 0.00103 0.00037 2.06582 R22 2.06853 -0.00028 -0.00231 0.00190 -0.00041 2.06811 R23 2.07486 -0.00054 -0.00297 0.00200 -0.00097 2.07389 R24 1.80135 0.01620 0.02040 0.00922 0.02961 1.83096 A1 1.94716 0.00144 -0.00576 0.01368 0.00794 1.95509 A2 1.94343 -0.00041 -0.00202 -0.00020 -0.00219 1.94124 A3 1.89485 0.00037 0.00379 -0.00327 0.00050 1.89535 A4 1.90143 -0.00054 0.00144 -0.00279 -0.00130 1.90013 A5 1.89146 -0.00065 0.00088 -0.00267 -0.00183 1.88963 A6 1.88373 -0.00026 0.00192 -0.00543 -0.00351 1.88022 A7 2.01903 -0.00081 0.00129 -0.00467 -0.00337 2.01566 A8 1.81265 0.00399 0.00489 0.01638 0.02127 1.83392 A9 1.87390 -0.00051 0.00035 -0.00166 -0.00136 1.87254 A10 1.97071 -0.00321 -0.00945 -0.00173 -0.01120 1.95951 A11 1.88597 0.00035 0.00228 -0.00979 -0.00753 1.87844 A12 1.89634 0.00039 0.00095 0.00254 0.00341 1.89975 A13 1.91044 -0.00010 0.00183 -0.00241 -0.00056 1.90988 A14 1.93107 -0.00005 0.00018 -0.00137 -0.00122 1.92986 A15 1.91494 0.00034 0.00369 0.00116 0.00487 1.91981 A16 1.87944 -0.00022 -0.00292 -0.00154 -0.00446 1.87497 A17 1.91381 0.00017 0.00161 -0.00010 0.00157 1.91538 A18 1.91380 -0.00015 -0.00458 0.00420 -0.00038 1.91342 A19 2.03622 -0.00049 -0.00057 -0.00551 -0.00605 2.03017 A20 1.87361 0.00100 -0.00138 0.00671 0.00539 1.87900 A21 1.87517 -0.00061 0.00272 -0.00842 -0.00575 1.86942 A22 1.92455 -0.00116 -0.00572 0.00219 -0.00349 1.92106 A23 1.88987 0.00014 -0.00082 -0.00134 -0.00224 1.88764 A24 1.85592 0.00132 0.00666 0.00734 0.01401 1.86993 A25 1.91108 0.00058 0.00057 0.00112 0.00168 1.91276 A26 1.94231 0.00043 -0.00296 0.00547 0.00253 1.94484 A27 1.96389 0.00010 -0.00538 0.00640 0.00104 1.96493 A28 1.89085 -0.00055 0.00058 -0.00338 -0.00280 1.88805 A29 1.86757 -0.00040 0.00425 -0.00711 -0.00287 1.86470 A30 1.88528 -0.00022 0.00336 -0.00337 0.00003 1.88531 A31 1.86856 0.00420 0.00012 0.01846 0.01859 1.88715 A32 1.92190 0.00050 -0.00277 0.00537 0.00262 1.92452 A33 1.93592 -0.00069 -0.00358 0.00073 -0.00284 1.93308 A34 1.93995 -0.00012 -0.00004 -0.00072 -0.00076 1.93919 A35 1.89587 0.00008 0.00149 -0.00130 0.00023 1.89610 A36 1.88685 -0.00013 0.00139 -0.00164 -0.00025 1.88660 A37 1.88183 0.00038 0.00373 -0.00269 0.00103 1.88287 A38 1.91066 0.00076 -0.00095 0.00445 0.00350 1.91416 A39 1.93732 0.00047 -0.00124 0.00341 0.00217 1.93949 A40 1.96492 -0.00103 -0.00411 -0.00048 -0.00457 1.96034 A41 1.88723 -0.00048 0.00128 -0.00284 -0.00157 1.88566 A42 1.88631 0.00005 0.00252 -0.00280 -0.00026 1.88605 A43 1.87503 0.00022 0.00279 -0.00212 0.00068 1.87571 A44 1.87666 0.00374 -0.00071 0.01735 0.01664 1.89331 D1 -1.04740 -0.00028 -0.00164 0.00308 0.00147 -1.04593 D2 3.06626 0.00132 0.00594 -0.00408 0.00189 3.06815 D3 1.05949 -0.00074 0.00242 -0.01378 -0.01134 1.04815 D4 1.08114 -0.00025 -0.00515 0.00902 0.00386 1.08500 D5 -1.08838 0.00135 0.00243 0.00186 0.00427 -1.08411 D6 -3.09515 -0.00071 -0.00109 -0.00784 -0.00895 -3.10410 D7 -3.13060 -0.00058 -0.00161 0.00017 -0.00144 -3.13204 D8 0.98306 0.00102 0.00598 -0.00699 -0.00102 0.98204 D9 -1.02371 -0.00104 0.00245 -0.01669 -0.01425 -1.03796 D10 -3.10793 -0.00056 0.00083 0.04830 0.04913 -3.05880 D11 -1.03947 -0.00092 -0.00151 0.04408 0.04258 -0.99689 D12 1.07443 -0.00092 -0.00470 0.04920 0.04452 1.11894 D13 -1.02300 0.00165 0.00089 0.06539 0.06625 -0.95674 D14 1.04547 0.00129 -0.00145 0.06118 0.05970 1.10517 D15 -3.12382 0.00129 -0.00464 0.06630 0.06164 -3.06218 D16 1.07490 0.00038 -0.00222 0.06084 0.05863 1.13353 D17 -3.13982 0.00002 -0.00456 0.05662 0.05208 -3.08775 D18 -1.02593 0.00002 -0.00775 0.06174 0.05402 -0.97191 D19 -2.92994 -0.00070 -0.01493 0.03716 0.02220 -2.90774 D20 1.15279 -0.00053 -0.01410 0.03254 0.01842 1.17120 D21 -0.93916 0.00080 -0.01172 0.04421 0.03254 -0.90661 D22 -1.00467 -0.00048 -0.01187 0.01610 0.00422 -1.00045 D23 3.10966 0.00059 -0.00283 0.01164 0.00881 3.11847 D24 1.11967 -0.00112 -0.01120 0.00399 -0.00718 1.11248 D25 -3.10496 -0.00023 -0.01139 0.02005 0.00866 -3.09630 D26 1.00938 0.00084 -0.00235 0.01560 0.01324 1.02262 D27 -0.98061 -0.00087 -0.01072 0.00795 -0.00275 -0.98336 D28 1.09684 -0.00002 -0.00510 0.01596 0.01084 1.10769 D29 -1.07201 0.00106 0.00393 0.01151 0.01543 -1.05658 D30 -3.06200 -0.00065 -0.00443 0.00386 -0.00056 -3.06256 D31 -3.09133 0.00046 -0.00707 0.08077 0.07371 -3.01762 D32 -0.99214 0.00043 -0.00925 0.08315 0.07388 -0.91826 D33 1.10134 0.00037 -0.00696 0.07976 0.07280 1.17414 D34 -1.00411 0.00017 -0.00653 0.07610 0.06960 -0.93451 D35 1.09508 0.00014 -0.00871 0.07848 0.06978 1.16485 D36 -3.09463 0.00008 -0.00643 0.07510 0.06869 -3.02594 D37 1.07728 0.00016 -0.00878 0.07745 0.06867 1.14595 D38 -3.10672 0.00014 -0.01097 0.07983 0.06884 -3.03788 D39 -1.01324 0.00007 -0.00868 0.07645 0.06775 -0.94548 D40 3.06738 -0.00041 0.01460 -0.12885 -0.11427 2.95311 D41 -1.13375 -0.00023 0.01481 -0.12741 -0.11261 -1.24636 D42 0.96893 -0.00032 0.01471 -0.12805 -0.11336 0.85557 D43 0.96860 -0.00060 0.00892 -0.12654 -0.11761 0.85099 D44 3.05065 -0.00042 0.00914 -0.12511 -0.11596 2.93470 D45 -1.12985 -0.00052 0.00903 -0.12575 -0.11670 -1.24655 D46 -1.09153 -0.00035 0.01421 -0.12710 -0.11289 -1.20443 D47 0.99052 -0.00017 0.01442 -0.12567 -0.11124 0.87928 D48 3.09320 -0.00026 0.01432 -0.12631 -0.11198 2.98122 D49 3.12719 -0.00029 0.00422 -0.00026 0.00397 3.13116 D50 -1.06605 -0.00034 0.00344 -0.00029 0.00318 -1.06288 D51 1.05270 -0.00024 0.00194 0.00385 0.00579 1.05849 D52 -1.01335 -0.00028 -0.00268 0.00645 0.00377 -1.00958 D53 1.07660 -0.00032 -0.00346 0.00643 0.00297 1.07957 D54 -3.08784 -0.00023 -0.00496 0.01057 0.00559 -3.08225 D55 1.01058 0.00074 0.00169 0.01568 0.01737 1.02795 D56 3.10052 0.00070 0.00091 0.01565 0.01657 3.11709 D57 -1.06391 0.00079 -0.00059 0.01979 0.01919 -1.04472 D58 2.61507 0.00043 -0.02438 0.17493 0.15050 2.76558 D59 0.37986 0.00113 -0.01894 0.17562 0.15673 0.53658 D60 -1.66523 0.00083 -0.01866 0.17192 0.15326 -1.51197 Item Value Threshold Converged? Maximum Force 0.016311 0.000450 NO RMS Force 0.002277 0.000300 NO Maximum Displacement 0.220367 0.001800 NO RMS Displacement 0.057153 0.001200 NO Predicted change in Energy=-1.458458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113759 -0.104643 -0.032662 2 6 0 0.031539 0.024569 1.481870 3 6 0 1.498098 0.044834 2.016807 4 6 0 1.481311 0.058760 3.577166 5 6 0 0.720618 1.212514 4.237932 6 1 0 0.770424 1.108843 5.329758 7 1 0 1.150713 2.182669 3.966851 8 1 0 -0.340832 1.225314 3.968546 9 8 0 2.845515 0.045529 4.027842 10 1 0 2.867408 0.391119 4.931943 11 1 0 1.021445 -0.888530 3.905184 12 6 0 2.254113 -1.224842 1.574212 13 1 0 3.235412 -1.267271 2.052952 14 1 0 1.693052 -2.125050 1.845758 15 1 0 2.404064 -1.236549 0.489602 16 6 0 2.233433 1.294859 1.492579 17 1 0 3.186332 1.407955 2.016260 18 1 0 2.443204 1.209025 0.421908 19 1 0 1.652024 2.213614 1.641780 20 8 0 -0.731760 -1.066282 2.025257 21 1 0 -0.851840 -0.914191 2.974585 22 1 0 -0.444458 0.973932 1.776786 23 1 0 0.368790 0.721819 -0.563041 24 1 0 0.306318 -1.048679 -0.391690 25 1 0 -1.178763 -0.097379 -0.282845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526963 0.000000 3 C 2.611656 1.561206 0.000000 4 C 3.949912 2.548190 1.560511 0.000000 5 C 4.546324 3.079272 2.627041 1.531801 0.000000 6 H 5.568652 4.065445 3.554894 2.163242 1.097868 7 H 4.777740 3.476360 2.914393 2.184522 1.095293 8 H 4.222561 2.786397 2.929929 2.198689 1.095175 9 O 5.026683 3.794848 2.420701 1.436780 2.433347 10 H 5.812094 4.481017 3.239281 1.966506 2.401051 11 H 4.172505 2.772384 2.159707 1.102920 2.148395 12 C 3.073062 2.551351 1.542572 2.501336 3.922718 13 H 4.113203 3.501398 2.177427 2.675529 4.153030 14 H 3.297737 2.741150 2.185328 2.794930 4.219888 15 H 2.809520 2.864244 2.189765 3.473089 4.783500 16 C 3.129581 2.542065 1.542108 2.537544 3.135658 17 H 4.168529 3.485979 2.169846 2.676536 3.324721 18 H 2.910398 2.888353 2.189125 3.493422 4.186807 19 H 3.360962 2.728271 2.206342 2.901423 2.934233 20 O 2.354083 1.438002 2.491369 2.927768 3.492598 21 H 3.200573 1.972264 2.712799 2.598718 2.931133 22 H 2.132321 1.102197 2.166646 2.790608 2.733415 23 H 1.094164 2.186678 2.896422 4.338048 4.838792 24 H 1.093878 2.176601 2.901200 4.284722 5.168949 25 H 1.094019 2.143343 3.531884 4.690421 5.075518 6 7 8 9 10 6 H 0.000000 7 H 1.776299 0.000000 8 H 1.761066 1.772353 0.000000 9 O 2.670510 2.728266 3.398266 0.000000 10 H 2.251827 2.662347 3.452074 0.968148 0.000000 11 H 2.466155 3.074536 2.515581 2.052984 2.469679 12 C 4.663855 4.307360 4.297656 2.825580 3.776482 13 H 4.739150 4.462182 4.761513 2.403259 3.342794 14 H 4.842268 4.832143 4.457337 3.286499 4.151476 15 H 5.621099 5.035196 5.069347 3.789161 4.753775 16 C 4.110833 2.842976 3.572407 2.891890 3.612187 17 H 4.111611 2.923822 4.035550 2.453328 3.104331 18 H 5.186060 3.896811 4.508854 3.810293 4.603187 19 H 3.949547 2.378703 3.219014 3.437776 3.952698 20 O 4.231720 4.227195 3.029953 4.247749 4.850449 21 H 3.503034 3.819078 2.413829 3.962430 4.400896 22 H 3.757359 2.966817 2.208561 4.093055 4.611197 23 H 5.919137 4.823424 4.614364 5.260013 6.045437 24 H 6.132313 5.491037 4.959991 5.213163 6.080564 25 H 6.062640 5.355837 4.530560 5.898920 6.618469 11 12 13 14 15 11 H 0.000000 12 C 2.658197 0.000000 13 H 2.911333 1.092676 0.000000 14 H 2.494248 1.094943 1.776961 0.000000 15 H 3.701210 1.094989 1.770917 1.770347 0.000000 16 C 3.472286 2.521109 2.807578 3.480305 2.728206 17 H 3.678126 2.827730 2.675927 3.839411 3.152147 18 H 4.307476 2.699495 3.069192 3.702179 2.446824 19 H 3.891520 3.491427 3.846133 4.343650 3.714392 20 O 2.576713 3.023909 3.972357 2.651966 3.495801 21 H 2.091858 3.421184 4.204725 3.035936 4.108524 22 H 3.185547 3.486823 4.317488 3.765288 3.828466 23 H 4.794186 3.451345 4.360897 3.957353 3.014234 24 H 4.358919 2.773032 3.821472 2.843902 2.283092 25 H 4.796501 4.062570 5.129282 4.109711 3.838103 16 17 18 19 20 16 C 0.000000 17 H 1.093183 0.000000 18 H 1.094398 1.770246 0.000000 19 H 1.097455 1.772971 1.767272 0.000000 20 O 3.827677 4.633938 4.222339 4.072739 0.000000 21 H 4.073716 4.755795 4.677769 4.222425 0.968904 22 H 2.711986 3.664473 3.198367 2.439319 2.075272 23 H 2.833874 3.880995 2.347485 2.955229 3.332838 24 H 3.571612 4.486396 3.213324 4.072896 2.630503 25 H 4.090665 5.158097 3.914334 4.130160 2.542817 21 22 23 24 25 21 H 0.000000 22 H 2.272816 0.000000 23 H 4.084271 2.489925 0.000000 24 H 3.562475 3.058906 1.779867 0.000000 25 H 3.374153 2.434952 1.773278 1.766999 0.000000 Stoichiometry C7H16O2 Framework group C1[X(C7H16O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584481 -0.150028 0.464426 2 6 0 1.231697 0.522009 0.240908 3 6 0 0.026954 -0.447660 0.027139 4 6 0 -1.253079 0.380426 -0.306005 5 6 0 -1.669594 1.432055 0.726954 6 1 0 -2.570990 1.953226 0.378846 7 1 0 -1.892641 0.974184 1.696630 8 1 0 -0.901010 2.196657 0.882096 9 8 0 -2.327683 -0.547667 -0.525564 10 1 0 -3.163549 -0.077468 -0.393086 11 1 0 -1.066798 0.894503 -1.263844 12 6 0 0.292877 -1.387572 -1.166754 13 1 0 -0.599854 -1.976319 -1.391135 14 1 0 0.567224 -0.814289 -2.058371 15 1 0 1.111498 -2.081092 -0.947918 16 6 0 -0.210111 -1.283125 1.301461 17 1 0 -1.161020 -1.816274 1.220390 18 1 0 0.583144 -2.024152 1.440502 19 1 0 -0.243818 -0.662870 2.206202 20 8 0 1.430757 1.399453 -0.880840 21 1 0 0.675755 2.004240 -0.935419 22 1 0 1.016303 1.129957 1.134689 23 1 0 2.581030 -0.795079 1.348220 24 1 0 2.880419 -0.743467 -0.405527 25 1 0 3.340361 0.627325 0.610183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1509713 1.2153896 1.0728559 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 526.8046210743 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 167 RedAO= T EigKep= 2.74D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/scratch/webmo-13362/385178/Gau-23322.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007091 -0.002857 -0.002971 Ang= -0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -426.808408035 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154472 -0.000234700 0.000189630 2 6 -0.002033936 -0.000152181 0.002058406 3 6 0.001181894 -0.000335524 -0.000419245 4 6 0.001392630 -0.002982038 0.003029157 5 6 0.000867146 0.000735763 -0.000895179 6 1 -0.000084147 0.000468996 0.000227235 7 1 -0.000057071 -0.000132522 0.000191311 8 1 -0.000184908 0.000054691 0.000074716 9 8 -0.000578121 0.002551245 -0.002952598 10 1 -0.000726402 -0.001042131 0.000766725 11 1 -0.001052524 0.000382574 -0.000506746 12 6 0.000092182 0.000049993 -0.000338647 13 1 0.000067393 -0.000247642 -0.000109691 14 1 -0.000264139 0.000001152 0.000296411 15 1 0.000207379 0.000111194 0.000103346 16 6 -0.000504245 0.000147390 0.000208733 17 1 0.000251089 0.000118485 -0.000204858 18 1 -0.000053481 0.000028059 -0.000168160 19 1 -0.000223051 -0.000132851 0.000057573 20 8 0.000659101 0.000173844 -0.001019291 21 1 0.000166949 0.000180457 -0.000558388 22 1 0.000423029 0.000326352 -0.000275308 23 1 0.000446774 -0.000134686 0.000566416 24 1 0.000019866 0.000029811 -0.000052825 25 1 -0.000167880 0.000034271 -0.000268721 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029157 RMS 0.000862568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001947462 RMS 0.000467100 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.38D-03 DEPred=-1.46D-03 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 1.4270D+00 1.5516D+00 Trust test= 9.46D-01 RLast= 5.17D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.00277 0.00328 0.00372 0.03715 0.03822 Eigenvalues --- 0.04498 0.04596 0.04613 0.04951 0.05201 Eigenvalues --- 0.05277 0.05306 0.05419 0.05506 0.05527 Eigenvalues --- 0.05551 0.05604 0.05700 0.07541 0.07626 Eigenvalues --- 0.14297 0.14522 0.15229 0.15910 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16048 Eigenvalues --- 0.16444 0.17576 0.18412 0.19755 0.23646 Eigenvalues --- 0.28124 0.28511 0.28519 0.28519 0.28665 Eigenvalues --- 0.31471 0.32369 0.33320 0.34721 0.34809 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34832 0.37407 0.39853 0.49274 RFO step: Lambda=-8.25430928D-04 EMin= 2.19144070D-03 Quartic linear search produced a step of 0.08927. Iteration 1 RMS(Cart)= 0.03952623 RMS(Int)= 0.00436081 Iteration 2 RMS(Cart)= 0.00490171 RMS(Int)= 0.00006691 Iteration 3 RMS(Cart)= 0.00006048 RMS(Int)= 0.00002539 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88554 -0.00044 0.00071 0.00046 0.00117 2.88671 R2 2.06767 -0.00018 -0.00008 -0.00101 -0.00109 2.06658 R3 2.06713 0.00001 -0.00003 -0.00020 -0.00023 2.06690 R4 2.06740 0.00022 -0.00001 0.00077 0.00076 2.06816 R5 2.95025 0.00006 -0.00041 0.00169 0.00128 2.95153 R6 2.71743 -0.00130 0.00051 -0.00428 -0.00377 2.71366 R7 2.08285 0.00002 0.00003 0.00006 0.00009 2.08294 R8 2.94894 -0.00006 0.00002 0.00143 0.00144 2.95038 R9 2.91504 0.00013 -0.00050 -0.00032 -0.00082 2.91422 R10 2.91416 -0.00008 -0.00030 -0.00020 -0.00051 2.91366 R11 2.89468 0.00043 -0.00014 0.00180 0.00166 2.89634 R12 2.71512 -0.00195 0.00060 -0.00628 -0.00567 2.70945 R13 2.08422 -0.00004 0.00022 0.00055 0.00077 2.08499 R14 2.07467 0.00017 0.00000 0.00072 0.00072 2.07538 R15 2.06980 -0.00019 -0.00002 -0.00077 -0.00079 2.06902 R16 2.06958 0.00017 -0.00011 0.00012 0.00001 2.06959 R17 1.82953 0.00034 0.00266 0.00600 0.00866 1.83819 R18 2.06486 0.00003 0.00001 0.00024 0.00025 2.06511 R19 2.06914 0.00020 -0.00002 0.00063 0.00061 2.06975 R20 2.06923 -0.00008 -0.00004 -0.00047 -0.00051 2.06872 R21 2.06582 0.00013 0.00003 0.00055 0.00058 2.06640 R22 2.06811 0.00015 -0.00004 0.00019 0.00016 2.06827 R23 2.07389 0.00002 -0.00009 -0.00026 -0.00035 2.07354 R24 1.83096 -0.00054 0.00264 0.00358 0.00622 1.83718 A1 1.95509 -0.00094 0.00071 -0.00511 -0.00441 1.95069 A2 1.94124 0.00012 -0.00020 0.00053 0.00033 1.94157 A3 1.89535 0.00054 0.00004 0.00537 0.00542 1.90077 A4 1.90013 0.00017 -0.00012 -0.00190 -0.00202 1.89811 A5 1.88963 0.00027 -0.00016 0.00172 0.00157 1.89120 A6 1.88022 -0.00014 -0.00031 -0.00038 -0.00070 1.87952 A7 2.01566 -0.00164 -0.00030 -0.00940 -0.00972 2.00595 A8 1.83392 -0.00010 0.00190 -0.00051 0.00139 1.83531 A9 1.87254 0.00047 -0.00012 -0.00185 -0.00203 1.87051 A10 1.95951 0.00105 -0.00100 0.00285 0.00184 1.96134 A11 1.87844 0.00012 -0.00067 -0.00155 -0.00227 1.87617 A12 1.89975 0.00015 0.00030 0.01159 0.01189 1.91164 A13 1.90988 0.00049 -0.00005 0.00410 0.00405 1.91392 A14 1.92986 -0.00006 -0.00011 0.00073 0.00062 1.93048 A15 1.91981 -0.00064 0.00043 -0.00588 -0.00544 1.91437 A16 1.87497 -0.00012 -0.00040 -0.00018 -0.00059 1.87439 A17 1.91538 -0.00014 0.00014 -0.00085 -0.00071 1.91467 A18 1.91342 0.00048 -0.00003 0.00224 0.00221 1.91563 A19 2.03017 -0.00027 -0.00054 -0.00523 -0.00590 2.02427 A20 1.87900 -0.00070 0.00048 -0.01190 -0.01154 1.86745 A21 1.86942 0.00001 -0.00051 0.00011 -0.00035 1.86907 A22 1.92106 -0.00004 -0.00031 -0.00776 -0.00823 1.91283 A23 1.88764 0.00025 -0.00020 0.00652 0.00633 1.89397 A24 1.86993 0.00087 0.00125 0.02107 0.02235 1.89228 A25 1.91276 0.00063 0.00015 0.00477 0.00491 1.91767 A26 1.94484 -0.00003 0.00023 0.00054 0.00077 1.94561 A27 1.96493 0.00006 0.00009 0.00175 0.00184 1.96676 A28 1.88805 -0.00038 -0.00025 -0.00439 -0.00464 1.88342 A29 1.86470 -0.00028 -0.00026 -0.00238 -0.00265 1.86206 A30 1.88531 -0.00005 0.00000 -0.00073 -0.00073 1.88458 A31 1.88715 -0.00106 0.00166 -0.00399 -0.00234 1.88482 A32 1.92452 0.00042 0.00023 0.00301 0.00325 1.92777 A33 1.93308 -0.00050 -0.00025 -0.00391 -0.00416 1.92892 A34 1.93919 0.00005 -0.00007 0.00156 0.00149 1.94068 A35 1.89610 -0.00002 0.00002 -0.00098 -0.00095 1.89515 A36 1.88660 -0.00022 -0.00002 -0.00191 -0.00194 1.88467 A37 1.88287 0.00027 0.00009 0.00220 0.00229 1.88516 A38 1.91416 0.00048 0.00031 0.00454 0.00486 1.91902 A39 1.93949 -0.00002 0.00019 0.00058 0.00077 1.94025 A40 1.96034 -0.00045 -0.00041 -0.00324 -0.00365 1.95670 A41 1.88566 -0.00017 -0.00014 -0.00155 -0.00170 1.88397 A42 1.88605 0.00006 -0.00002 0.00087 0.00085 1.88690 A43 1.87571 0.00011 0.00006 -0.00126 -0.00121 1.87450 A44 1.89331 -0.00051 0.00149 -0.00071 0.00077 1.89408 D1 -1.04593 0.00050 0.00013 0.03496 0.03509 -1.01084 D2 3.06815 0.00030 0.00017 0.03781 0.03797 3.10612 D3 1.04815 -0.00004 -0.00101 0.02568 0.02467 1.07282 D4 1.08500 0.00014 0.00034 0.02926 0.02960 1.11460 D5 -1.08411 -0.00006 0.00038 0.03210 0.03248 -1.05163 D6 -3.10410 -0.00040 -0.00080 0.01997 0.01918 -3.08493 D7 -3.13204 0.00038 -0.00013 0.03245 0.03232 -3.09972 D8 0.98204 0.00018 -0.00009 0.03530 0.03520 1.01724 D9 -1.03796 -0.00016 -0.00127 0.02316 0.02190 -1.01606 D10 -3.05880 -0.00020 0.00439 -0.03739 -0.03300 -3.09180 D11 -0.99689 -0.00008 0.00380 -0.03466 -0.03085 -1.02774 D12 1.11894 0.00006 0.00397 -0.03525 -0.03126 1.08768 D13 -0.95674 -0.00074 0.00591 -0.04291 -0.03700 -0.99374 D14 1.10517 -0.00062 0.00533 -0.04018 -0.03485 1.07032 D15 -3.06218 -0.00048 0.00550 -0.04077 -0.03526 -3.09745 D16 1.13353 0.00015 0.00523 -0.02789 -0.02266 1.11087 D17 -3.08775 0.00028 0.00465 -0.02515 -0.02051 -3.10826 D18 -0.97191 0.00042 0.00482 -0.02575 -0.02093 -0.99284 D19 -2.90774 -0.00065 0.00198 0.00750 0.00946 -2.89828 D20 1.17120 0.00082 0.00164 0.01783 0.01949 1.19069 D21 -0.90661 -0.00008 0.00291 0.01037 0.01327 -0.89334 D22 -1.00045 -0.00015 0.00038 -0.02925 -0.02885 -1.02930 D23 3.11847 0.00066 0.00079 -0.00554 -0.00478 3.11369 D24 1.11248 0.00000 -0.00064 -0.02417 -0.02480 1.08768 D25 -3.09630 -0.00030 0.00077 -0.03234 -0.03155 -3.12785 D26 1.02262 0.00052 0.00118 -0.00863 -0.00748 1.01514 D27 -0.98336 -0.00015 -0.00025 -0.02726 -0.02750 -1.01087 D28 1.10769 -0.00072 0.00097 -0.03445 -0.03346 1.07423 D29 -1.05658 0.00009 0.00138 -0.01074 -0.00939 -1.06597 D30 -3.06256 -0.00057 -0.00005 -0.02937 -0.02942 -3.09198 D31 -3.01762 -0.00028 0.00658 0.01854 0.02512 -2.99250 D32 -0.91826 -0.00035 0.00660 0.01675 0.02334 -0.89491 D33 1.17414 -0.00031 0.00650 0.01795 0.02444 1.19858 D34 -0.93451 0.00022 0.00621 0.02381 0.03002 -0.90449 D35 1.16485 0.00014 0.00623 0.02202 0.02825 1.19310 D36 -3.02594 0.00018 0.00613 0.02322 0.02935 -2.99659 D37 1.14595 0.00025 0.00613 0.02393 0.03007 1.17601 D38 -3.03788 0.00017 0.00615 0.02214 0.02829 -3.00959 D39 -0.94548 0.00022 0.00605 0.02334 0.02939 -0.91610 D40 2.95311 0.00015 -0.01020 -0.00505 -0.01525 2.93786 D41 -1.24636 0.00023 -0.01005 -0.00369 -0.01374 -1.26010 D42 0.85557 0.00004 -0.01012 -0.00714 -0.01725 0.83831 D43 0.85099 0.00004 -0.01050 -0.00588 -0.01638 0.83460 D44 2.93470 0.00012 -0.01035 -0.00452 -0.01487 2.91983 D45 -1.24655 -0.00007 -0.01042 -0.00796 -0.01838 -1.26494 D46 -1.20443 -0.00002 -0.01008 -0.00648 -0.01656 -1.22099 D47 0.87928 0.00006 -0.00993 -0.00512 -0.01505 0.86424 D48 2.98122 -0.00013 -0.01000 -0.00857 -0.01856 2.96266 D49 3.13116 0.00049 0.00035 0.02117 0.02150 -3.13052 D50 -1.06288 0.00042 0.00028 0.01916 0.01943 -1.04345 D51 1.05849 0.00038 0.00052 0.01986 0.02035 1.07884 D52 -1.00958 -0.00069 0.00034 -0.00518 -0.00482 -1.01440 D53 1.07957 -0.00077 0.00027 -0.00718 -0.00690 1.07267 D54 -3.08225 -0.00080 0.00050 -0.00649 -0.00597 -3.08822 D55 1.02795 0.00047 0.00155 0.01954 0.02109 1.04904 D56 3.11709 0.00040 0.00148 0.01753 0.01901 3.13611 D57 -1.04472 0.00036 0.00171 0.01823 0.01994 -1.02478 D58 2.76558 0.00045 0.01344 0.19770 0.21121 2.97678 D59 0.53658 0.00131 0.01399 0.21807 0.23202 0.76860 D60 -1.51197 0.00054 0.01368 0.20243 0.21608 -1.29588 Item Value Threshold Converged? Maximum Force 0.001947 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.297812 0.001800 NO RMS Displacement 0.041989 0.001200 NO Predicted change in Energy=-4.859733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107756 -0.092917 -0.031046 2 6 0 0.022468 0.005179 1.487808 3 6 0 1.489765 0.042608 2.021776 4 6 0 1.480126 0.069802 3.582783 5 6 0 0.743417 1.248110 4.229272 6 1 0 0.808473 1.174294 5.323102 7 1 0 1.179824 2.206591 3.929908 8 1 0 -0.322418 1.268870 3.978303 9 8 0 2.848609 0.065212 4.010513 10 1 0 2.864563 0.233524 4.968436 11 1 0 1.006171 -0.867568 3.920476 12 6 0 2.257866 -1.222132 1.587450 13 1 0 3.230227 -1.267782 2.084104 14 1 0 1.691263 -2.123111 1.845906 15 1 0 2.429887 -1.228943 0.506353 16 6 0 2.206147 1.297729 1.484433 17 1 0 3.153214 1.441339 2.011844 18 1 0 2.426173 1.200544 0.416710 19 1 0 1.602657 2.204952 1.613870 20 8 0 -0.717714 -1.113209 2.001089 21 1 0 -0.856436 -0.980556 2.954149 22 1 0 -0.466535 0.943561 1.796437 23 1 0 0.393376 0.737926 -0.535524 24 1 0 0.307814 -1.033189 -0.404535 25 1 0 -1.168778 -0.068893 -0.298277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527580 0.000000 3 C 2.604711 1.561884 0.000000 4 C 3.950647 2.553011 1.561274 0.000000 5 C 4.546776 3.095201 2.623606 1.532677 0.000000 6 H 5.577832 4.085843 3.555788 2.167886 1.098246 7 H 4.757601 3.485619 2.901699 2.185531 1.094877 8 H 4.239744 2.813970 2.935255 2.200765 1.095181 9 O 5.009920 3.788761 2.408743 1.433778 2.424652 10 H 5.825468 4.499379 3.257196 1.965580 2.464753 11 H 4.177971 2.765362 2.160403 1.103328 2.154180 12 C 3.080719 2.552102 1.542137 2.501065 3.921081 13 H 4.122657 3.502244 2.179499 2.664212 4.137111 14 H 3.298652 2.728136 2.182171 2.805385 4.236033 15 H 2.831781 2.877842 2.190246 3.471773 4.779132 16 C 3.095921 2.537549 1.541840 2.537319 3.110657 17 H 4.142616 3.484069 2.173387 2.673609 3.280464 18 H 2.879987 2.890320 2.189501 3.492507 4.167681 19 H 3.303251 2.711437 2.203375 2.906974 2.914476 20 O 2.354277 1.436007 2.491847 2.954958 3.560271 21 H 3.203094 1.973398 2.724122 2.637794 3.025297 22 H 2.131363 1.102242 2.165549 2.782801 2.734122 23 H 1.093587 2.183659 2.867981 4.311365 4.804799 24 H 1.093757 2.177290 2.905397 4.299955 5.183266 25 H 1.094421 2.148175 3.530287 4.700911 5.088191 6 7 8 9 10 6 H 0.000000 7 H 1.773282 0.000000 8 H 1.759644 1.771551 0.000000 9 O 2.667416 2.716035 3.391938 0.000000 10 H 2.288742 2.794617 3.494160 0.972728 0.000000 11 H 2.485085 3.079075 2.516518 2.067066 2.400884 12 C 4.668907 4.290155 4.310352 2.806682 3.730694 13 H 4.724377 4.436487 4.758559 2.373512 3.272156 14 H 4.872688 4.832282 4.484145 3.288423 4.084183 15 H 5.621886 5.008621 5.086127 3.758897 4.715712 16 C 4.087067 2.803519 3.551600 2.883217 3.701936 17 H 4.066147 2.856370 3.997089 2.445647 3.206802 18 H 5.166269 3.861098 4.499374 3.792473 4.673920 19 H 3.930825 2.354320 3.189468 3.445980 4.090483 20 O 4.312504 4.282764 3.120887 4.259709 4.842680 21 H 3.609327 3.905940 2.528633 3.992104 4.401952 22 H 3.757160 2.976145 2.210686 4.082133 4.654240 23 H 5.889501 4.766084 4.600966 5.210293 6.054317 24 H 6.158691 5.481238 4.990585 5.211024 6.083613 25 H 6.087277 5.345214 4.560161 5.892627 6.640600 11 12 13 14 15 11 H 0.000000 12 C 2.671229 0.000000 13 H 2.911847 1.092810 0.000000 14 H 2.519836 1.095263 1.776721 0.000000 15 H 3.716691 1.094719 1.769562 1.771866 0.000000 16 C 3.473149 2.522497 2.826693 3.478206 2.718597 17 H 3.685610 2.841801 2.711178 3.856182 3.149620 18 H 4.309277 2.695983 3.085343 3.691799 2.431143 19 H 3.888008 3.489255 3.863933 4.335184 3.701694 20 O 2.591557 3.006167 3.951838 2.616707 3.486406 21 H 2.101395 3.409561 4.188113 3.004064 4.105280 22 H 3.156041 3.486584 4.317272 3.750069 3.843612 23 H 4.775883 3.438775 4.351211 3.942239 3.016862 24 H 4.384159 2.793995 3.845628 2.857682 2.317591 25 H 4.813124 4.077723 5.144348 4.122762 3.865687 16 17 18 19 20 16 C 0.000000 17 H 1.093491 0.000000 18 H 1.094481 1.769470 0.000000 19 H 1.097273 1.773616 1.766410 0.000000 20 O 3.824725 4.637878 4.212806 4.067462 0.000000 21 H 4.090240 4.778159 4.687357 4.241573 0.972195 22 H 2.714040 3.660159 3.215190 2.430225 2.082133 23 H 2.771234 3.821070 2.291948 2.869567 3.331010 24 H 3.550359 4.478669 3.186134 4.029409 2.616321 25 H 4.054113 5.128067 3.878963 4.062946 2.565373 21 22 23 24 25 21 H 0.000000 22 H 2.279155 0.000000 23 H 4.085710 2.493947 0.000000 24 H 3.555137 3.058012 1.778013 0.000000 25 H 3.392191 2.430234 1.774140 1.766772 0.000000 Stoichiometry C7H16O2 Framework group C1[X(C7H16O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.571771 -0.155770 0.491870 2 6 0 1.233136 0.531962 0.229987 3 6 0 0.024950 -0.436023 0.023169 4 6 0 -1.258992 0.389218 -0.305538 5 6 0 -1.687826 1.413234 0.751150 6 1 0 -2.602699 1.925713 0.424779 7 1 0 -1.895525 0.933489 1.713160 8 1 0 -0.934059 2.190314 0.916688 9 8 0 -2.318702 -0.552285 -0.520726 10 1 0 -3.153915 -0.056870 -0.577151 11 1 0 -1.068328 0.922009 -1.252698 12 6 0 0.283712 -1.380237 -1.168338 13 1 0 -0.617542 -1.950630 -1.406301 14 1 0 0.578866 -0.808164 -2.054464 15 1 0 1.084360 -2.091898 -0.942703 16 6 0 -0.202749 -1.263524 1.304054 17 1 0 -1.161068 -1.786813 1.244780 18 1 0 0.583470 -2.013592 1.434992 19 1 0 -0.211521 -0.636681 2.204609 20 8 0 1.460498 1.374012 -0.910791 21 1 0 0.717922 1.996745 -0.987906 22 1 0 1.010404 1.156557 1.110447 23 1 0 2.529322 -0.804192 1.371460 24 1 0 2.886304 -0.751848 -0.369561 25 1 0 3.335628 0.608882 0.663883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1575013 1.2072998 1.0776636 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 526.8590228318 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 167 RedAO= T EigKep= 2.75D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/scratch/webmo-13362/385178/Gau-23322.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001085 0.001245 0.000704 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -426.808947789 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289811 -0.000292518 0.000152719 2 6 -0.000077467 -0.000263325 0.000354783 3 6 0.001426803 -0.000438693 -0.000082218 4 6 0.000702813 0.000410606 0.000666443 5 6 -0.000536284 0.000545844 -0.000134916 6 1 0.000141636 0.000080016 0.000022492 7 1 0.000369260 -0.000530457 0.000162225 8 1 -0.000480125 -0.000284117 -0.000142772 9 8 -0.000144701 0.001539349 0.002462953 10 1 -0.000874723 -0.001475862 -0.003231358 11 1 0.000048172 0.000091159 0.000347376 12 6 0.000009168 -0.000776994 -0.000344056 13 1 -0.000275813 0.000117362 -0.000233305 14 1 0.000006266 -0.000011003 0.000005458 15 1 -0.000311936 -0.000029066 -0.000222908 16 6 0.000185208 0.000647320 0.000258022 17 1 -0.000015033 0.000089524 -0.000178751 18 1 0.000030421 -0.000110448 0.000059346 19 1 0.000041736 0.000111877 0.000019850 20 8 -0.000552340 0.001171462 0.002769247 21 1 0.000682158 -0.000060886 -0.003373646 22 1 -0.000329168 -0.000412058 0.000361371 23 1 -0.000019159 0.000062195 0.000126190 24 1 0.000235868 -0.000194597 0.000210321 25 1 0.000027052 0.000013313 -0.000034866 ------------------------------------------------------------------- Cartesian Forces: Max 0.003373646 RMS 0.000820458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003446436 RMS 0.000542533 Search for a local minimum. Step number 5 out of a maximum of 138 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 4 5 DE= -5.40D-04 DEPred=-4.86D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-01 DXNew= 2.4000D+00 1.2763D+00 Trust test= 1.11D+00 RLast= 4.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00131 0.00237 0.00237 0.00238 0.00240 Eigenvalues --- 0.00282 0.00369 0.00397 0.03874 0.03950 Eigenvalues --- 0.04514 0.04578 0.04740 0.05132 0.05273 Eigenvalues --- 0.05305 0.05324 0.05450 0.05486 0.05516 Eigenvalues --- 0.05547 0.05657 0.05793 0.07447 0.07589 Eigenvalues --- 0.14264 0.15023 0.15181 0.15790 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16043 0.16392 Eigenvalues --- 0.16453 0.17370 0.18374 0.19733 0.23523 Eigenvalues --- 0.28099 0.28510 0.28519 0.28605 0.28683 Eigenvalues --- 0.30876 0.32378 0.33318 0.34720 0.34793 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34819 Eigenvalues --- 0.34911 0.37396 0.39920 0.52022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.07124313D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27332 -0.27332 Iteration 1 RMS(Cart)= 0.05270007 RMS(Int)= 0.03324061 Iteration 2 RMS(Cart)= 0.02937425 RMS(Int)= 0.00381480 Iteration 3 RMS(Cart)= 0.00371367 RMS(Int)= 0.00005456 Iteration 4 RMS(Cart)= 0.00004624 RMS(Int)= 0.00002525 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88671 -0.00041 0.00032 0.00031 0.00063 2.88733 R2 2.06658 -0.00002 -0.00030 -0.00100 -0.00130 2.06528 R3 2.06690 0.00019 -0.00006 0.00055 0.00048 2.06738 R4 2.06816 -0.00002 0.00021 0.00054 0.00075 2.06890 R5 2.95153 0.00009 0.00035 0.00122 0.00157 2.95310 R6 2.71366 -0.00114 -0.00103 -0.00758 -0.00861 2.70505 R7 2.08294 -0.00011 0.00002 -0.00005 -0.00002 2.08291 R8 2.95038 0.00016 0.00039 0.00244 0.00284 2.95322 R9 2.91422 0.00051 -0.00022 0.00074 0.00051 2.91473 R10 2.91366 0.00066 -0.00014 0.00212 0.00198 2.91564 R11 2.89634 0.00007 0.00045 0.00116 0.00161 2.89795 R12 2.70945 -0.00121 -0.00155 -0.00906 -0.01061 2.69883 R13 2.08499 0.00001 0.00021 0.00133 0.00154 2.08653 R14 2.07538 0.00002 0.00020 0.00079 0.00098 2.07637 R15 2.06902 -0.00036 -0.00021 -0.00185 -0.00207 2.06695 R16 2.06959 0.00050 0.00000 0.00171 0.00171 2.07130 R17 1.83819 -0.00345 0.00237 -0.00108 0.00129 1.83948 R18 2.06511 -0.00035 0.00007 -0.00100 -0.00093 2.06418 R19 2.06975 0.00000 0.00017 0.00050 0.00067 2.07042 R20 2.06872 0.00017 -0.00014 0.00024 0.00010 2.06882 R21 2.06640 -0.00009 0.00016 0.00024 0.00040 2.06679 R22 2.06827 -0.00004 0.00004 -0.00006 -0.00002 2.06825 R23 2.07354 0.00008 -0.00009 -0.00002 -0.00011 2.07343 R24 1.83718 -0.00342 0.00170 -0.00277 -0.00107 1.83611 A1 1.95069 -0.00013 -0.00120 -0.00270 -0.00391 1.94677 A2 1.94157 -0.00043 0.00009 -0.00370 -0.00363 1.93794 A3 1.90077 0.00019 0.00148 0.00614 0.00762 1.90839 A4 1.89811 0.00023 -0.00055 -0.00128 -0.00186 1.89624 A5 1.89120 0.00002 0.00043 0.00136 0.00179 1.89298 A6 1.87952 0.00016 -0.00019 0.00043 0.00024 1.87976 A7 2.00595 -0.00039 -0.00266 -0.00753 -0.01020 1.99575 A8 1.83531 -0.00013 0.00038 0.00124 0.00160 1.83691 A9 1.87051 0.00042 -0.00055 0.00471 0.00413 1.87465 A10 1.96134 0.00039 0.00050 0.00081 0.00130 1.96265 A11 1.87617 0.00013 -0.00062 0.00040 -0.00023 1.87594 A12 1.91164 -0.00043 0.00325 0.00082 0.00405 1.91569 A13 1.91392 -0.00058 0.00111 -0.00718 -0.00607 1.90785 A14 1.93048 -0.00043 0.00017 -0.00597 -0.00577 1.92470 A15 1.91437 0.00039 -0.00149 -0.00216 -0.00363 1.91073 A16 1.87439 0.00069 -0.00016 0.00712 0.00692 1.88131 A17 1.91467 -0.00009 -0.00019 0.00174 0.00149 1.91616 A18 1.91563 0.00002 0.00060 0.00665 0.00722 1.92285 A19 2.02427 -0.00028 -0.00161 -0.00530 -0.00704 2.01723 A20 1.86745 0.00020 -0.00316 -0.00488 -0.00815 1.85930 A21 1.86907 0.00009 -0.00009 -0.00261 -0.00266 1.86641 A22 1.91283 0.00019 -0.00225 -0.00398 -0.00639 1.90644 A23 1.89397 -0.00008 0.00173 0.00021 0.00193 1.89590 A24 1.89228 -0.00011 0.00611 0.01852 0.02466 1.91694 A25 1.91767 0.00010 0.00134 0.00418 0.00552 1.92319 A26 1.94561 -0.00053 0.00021 -0.00330 -0.00309 1.94252 A27 1.96676 -0.00021 0.00050 0.00142 0.00192 1.96868 A28 1.88342 0.00005 -0.00127 -0.00570 -0.00697 1.87645 A29 1.86206 0.00012 -0.00072 -0.00101 -0.00175 1.86031 A30 1.88458 0.00050 -0.00020 0.00417 0.00397 1.88855 A31 1.88482 -0.00142 -0.00064 -0.00980 -0.01044 1.87438 A32 1.92777 -0.00001 0.00089 0.00346 0.00435 1.93212 A33 1.92892 0.00005 -0.00114 -0.00326 -0.00440 1.92452 A34 1.94068 -0.00021 0.00041 -0.00075 -0.00035 1.94033 A35 1.89515 0.00005 -0.00026 0.00030 0.00005 1.89520 A36 1.88467 0.00015 -0.00053 -0.00007 -0.00061 1.88406 A37 1.88516 -0.00001 0.00063 0.00035 0.00097 1.88613 A38 1.91902 0.00024 0.00133 0.00611 0.00743 1.92645 A39 1.94025 -0.00019 0.00021 -0.00055 -0.00035 1.93991 A40 1.95670 0.00012 -0.00100 -0.00175 -0.00275 1.95395 A41 1.88397 -0.00008 -0.00046 -0.00309 -0.00356 1.88041 A42 1.88690 -0.00014 0.00023 -0.00015 0.00008 1.88698 A43 1.87450 0.00004 -0.00033 -0.00080 -0.00113 1.87337 A44 1.89408 -0.00082 0.00021 -0.00306 -0.00285 1.89124 D1 -1.01084 0.00000 0.00959 0.00505 0.01464 -0.99620 D2 3.10612 -0.00015 0.01038 0.00793 0.01830 3.12442 D3 1.07282 0.00022 0.00674 0.00425 0.01098 1.08380 D4 1.11460 -0.00011 0.00809 -0.00113 0.00697 1.12156 D5 -1.05163 -0.00026 0.00888 0.00174 0.01063 -1.04100 D6 -3.08493 0.00011 0.00524 -0.00193 0.00331 -3.08162 D7 -3.09972 -0.00006 0.00883 0.00102 0.00986 -3.08986 D8 1.01724 -0.00021 0.00962 0.00390 0.01353 1.03077 D9 -1.01606 0.00016 0.00599 0.00022 0.00620 -1.00985 D10 -3.09180 0.00015 -0.00902 0.06387 0.05485 -3.03696 D11 -1.02774 0.00039 -0.00843 0.06454 0.05612 -0.97162 D12 1.08768 0.00039 -0.00855 0.06757 0.05903 1.14671 D13 -0.99374 -0.00001 -0.01011 0.06052 0.05041 -0.94334 D14 1.07032 0.00022 -0.00953 0.06120 0.05168 1.12200 D15 -3.09745 0.00022 -0.00964 0.06423 0.05459 -3.04286 D16 1.11087 -0.00022 -0.00619 0.06230 0.05609 1.16696 D17 -3.10826 0.00001 -0.00561 0.06297 0.05736 -3.05090 D18 -0.99284 0.00002 -0.00572 0.06600 0.06027 -0.93256 D19 -2.89828 -0.00017 0.00259 -0.00130 0.00128 -2.89700 D20 1.19069 0.00017 0.00533 0.00675 0.01209 1.20278 D21 -0.89334 0.00004 0.00363 0.00518 0.00880 -0.88454 D22 -1.02930 0.00014 -0.00788 0.05946 0.05159 -0.97770 D23 3.11369 -0.00007 -0.00131 0.07200 0.07066 -3.09883 D24 1.08768 -0.00008 -0.00678 0.05428 0.04751 1.13519 D25 -3.12785 0.00058 -0.00862 0.06651 0.05792 -3.06993 D26 1.01514 0.00037 -0.00204 0.07905 0.07699 1.09213 D27 -1.01087 0.00036 -0.00752 0.06134 0.05383 -0.95704 D28 1.07423 0.00020 -0.00915 0.05339 0.04427 1.11849 D29 -1.06597 -0.00002 -0.00257 0.06593 0.06334 -1.00264 D30 -3.09198 -0.00003 -0.00804 0.04822 0.04018 -3.05180 D31 -2.99250 0.00014 0.00687 -0.02502 -0.01815 -3.01065 D32 -0.89491 0.00022 0.00638 -0.02451 -0.01813 -0.91304 D33 1.19858 0.00009 0.00668 -0.02672 -0.02004 1.17854 D34 -0.90449 -0.00038 0.00821 -0.03281 -0.02462 -0.92911 D35 1.19310 -0.00030 0.00772 -0.03230 -0.02460 1.16850 D36 -2.99659 -0.00043 0.00802 -0.03452 -0.02651 -3.02311 D37 1.17601 -0.00008 0.00822 -0.02283 -0.01459 1.16143 D38 -3.00959 0.00000 0.00773 -0.02232 -0.01457 -3.02415 D39 -0.91610 -0.00012 0.00803 -0.02453 -0.01648 -0.93257 D40 2.93786 -0.00003 -0.00417 -0.01991 -0.02408 2.91377 D41 -1.26010 -0.00011 -0.00376 -0.02014 -0.02390 -1.28400 D42 0.83831 -0.00010 -0.00472 -0.02275 -0.02746 0.81086 D43 0.83460 0.00049 -0.00448 -0.01079 -0.01527 0.81933 D44 2.91983 0.00042 -0.00406 -0.01102 -0.01509 2.90474 D45 -1.26494 0.00043 -0.00502 -0.01363 -0.01865 -1.28359 D46 -1.22099 -0.00031 -0.00453 -0.02444 -0.02897 -1.24996 D47 0.86424 -0.00038 -0.00411 -0.02467 -0.02879 0.83545 D48 2.96266 -0.00038 -0.00507 -0.02727 -0.03235 2.93031 D49 -3.13052 -0.00003 0.00588 0.00733 0.01319 -3.11733 D50 -1.04345 -0.00024 0.00531 0.00084 0.00612 -1.03733 D51 1.07884 -0.00012 0.00556 0.00487 0.01041 1.08925 D52 -1.01440 0.00018 -0.00132 -0.00602 -0.00731 -1.02171 D53 1.07267 -0.00003 -0.00189 -0.01251 -0.01438 1.05829 D54 -3.08822 0.00009 -0.00163 -0.00848 -0.01010 -3.09832 D55 1.04904 0.00010 0.00576 0.01415 0.01992 1.06896 D56 3.13611 -0.00010 0.00520 0.00765 0.01285 -3.13423 D57 -1.02478 0.00001 0.00545 0.01168 0.01713 -1.00765 D58 2.97678 0.00046 0.05773 0.34568 0.40346 -2.90294 D59 0.76860 0.00056 0.06341 0.35810 0.42149 1.19009 D60 -1.29588 0.00061 0.05906 0.34930 0.40833 -0.88756 Item Value Threshold Converged? Maximum Force 0.003446 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.504814 0.001800 NO RMS Displacement 0.069161 0.001200 NO Predicted change in Energy=-4.580253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095160 -0.135469 -0.016837 2 6 0 0.031250 0.033896 1.496388 3 6 0 1.503099 0.063222 2.020678 4 6 0 1.494771 0.085901 3.583268 5 6 0 0.701320 1.230819 4.224606 6 1 0 0.774876 1.176401 5.319556 7 1 0 1.090789 2.205399 3.916594 8 1 0 -0.366705 1.196179 3.980625 9 8 0 2.859461 0.170555 3.995699 10 1 0 2.889155 -0.033612 4.946995 11 1 0 1.061516 -0.873434 3.916582 12 6 0 2.255833 -1.205991 1.571779 13 1 0 3.240310 -1.257767 2.042190 14 1 0 1.688799 -2.101536 1.848997 15 1 0 2.399464 -1.217490 0.486529 16 6 0 2.215457 1.322125 1.483815 17 1 0 3.157149 1.483069 2.016256 18 1 0 2.447516 1.220687 0.419049 19 1 0 1.599661 2.222793 1.599869 20 8 0 -0.728600 -1.040255 2.060195 21 1 0 -0.866995 -0.854875 3.003881 22 1 0 -0.433555 0.997852 1.760310 23 1 0 0.439551 0.651396 -0.554759 24 1 0 0.295393 -1.105825 -0.337368 25 1 0 -1.151952 -0.092098 -0.299556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527912 0.000000 3 C 2.597187 1.562716 0.000000 4 C 3.941781 2.549444 1.562776 0.000000 5 C 4.526694 3.053652 2.619815 1.533531 0.000000 6 H 5.563727 4.058930 3.556975 2.173048 1.098766 7 H 4.728427 3.419860 2.890228 2.183249 1.093784 8 H 4.222171 2.771408 2.936179 2.203566 1.096085 9 O 4.992383 3.776773 2.398322 1.428161 2.415395 10 H 5.792766 4.480945 3.239423 1.954058 2.628166 11 H 4.165847 2.782451 2.160272 1.104144 2.156966 12 C 3.032637 2.547896 1.542408 2.508842 3.923270 13 H 4.077315 3.502050 2.182516 2.688358 4.171627 14 H 3.244883 2.726146 2.179481 2.798253 4.209896 15 H 2.765374 2.862554 2.190275 3.479524 4.780285 16 C 3.116968 2.535834 1.542891 2.540736 3.132553 17 H 4.163010 3.484481 2.179877 2.677891 3.312331 18 H 2.914508 2.899564 2.190174 3.493958 4.187071 19 H 3.323787 2.694790 2.202306 2.917393 2.946231 20 O 2.352434 1.431451 2.489921 2.920849 3.447770 21 H 3.199690 1.967052 2.725241 2.607430 2.880955 22 H 2.134755 1.102229 2.166092 2.805935 2.723044 23 H 1.092901 2.180647 2.847799 4.307730 4.821471 24 H 1.094012 2.175178 2.895792 4.269673 5.141624 25 H 1.094815 2.154358 3.529434 4.702462 5.064856 6 7 8 9 10 6 H 0.000000 7 H 1.768315 0.000000 8 H 1.759640 1.773954 0.000000 9 O 2.666425 2.697230 3.385303 0.000000 10 H 2.464368 3.051068 3.612046 0.973412 0.000000 11 H 2.500465 3.078972 2.515395 2.080572 2.259937 12 C 4.681331 4.300356 4.295423 2.852128 3.628726 13 H 4.769137 4.486351 4.773880 2.449765 3.171712 14 H 4.860546 4.814796 4.432139 3.337840 3.913407 15 H 5.632775 5.019376 5.068154 3.801650 4.640811 16 C 4.099929 2.821962 3.594090 2.837326 3.779618 17 H 4.084245 2.898774 4.044576 2.393639 3.310797 18 H 5.178287 3.878555 4.539302 3.750321 4.719175 19 H 3.951111 2.372018 3.254003 3.396879 4.237620 20 O 4.218701 4.158204 2.969958 4.252814 4.736570 21 H 3.490583 3.745830 2.326186 3.990199 4.307996 22 H 3.763033 2.903680 2.230157 4.065138 4.717975 23 H 5.907254 4.778288 4.638593 5.176277 6.061279 24 H 6.118762 5.449134 4.937880 5.194138 5.983456 25 H 6.074222 5.299462 4.538306 5.882996 6.622709 11 12 13 14 15 11 H 0.000000 12 C 2.652375 0.000000 13 H 2.899690 1.092319 0.000000 14 H 2.485282 1.095618 1.776642 0.000000 15 H 3.697803 1.094774 1.768820 1.772823 0.000000 16 C 3.474251 2.529967 2.831598 3.483128 2.734607 17 H 3.681851 2.870709 2.742219 3.877295 3.194866 18 H 4.305703 2.693380 3.066894 3.695615 2.439584 19 H 3.904278 3.491119 3.873200 4.332417 3.703344 20 O 2.584283 3.028674 3.974907 2.648536 3.506084 21 H 2.133664 3.453441 4.237585 3.069202 4.139844 22 H 3.222803 3.482137 4.320250 3.757454 3.815266 23 H 4.764960 3.357221 4.270046 3.862292 2.901426 24 H 4.328631 2.738285 3.789184 2.777267 2.262386 25 H 4.825531 4.044212 5.112193 4.089497 3.807491 16 17 18 19 20 16 C 0.000000 17 H 1.093701 0.000000 18 H 1.094471 1.767341 0.000000 19 H 1.097214 1.773793 1.765619 0.000000 20 O 3.818446 4.633373 4.230004 4.034871 0.000000 21 H 4.068347 4.757638 4.687782 4.186608 0.971628 22 H 2.683071 3.632369 3.185782 2.379116 2.081072 23 H 2.785588 3.832380 2.303111 2.908189 3.326296 24 H 3.591420 4.520129 3.258291 4.066166 2.607906 25 H 4.064466 5.139309 3.898201 4.066683 2.578110 21 22 23 24 25 21 H 0.000000 22 H 2.273090 0.000000 23 H 4.079196 2.498378 0.000000 24 H 3.546558 3.058934 1.776476 0.000000 25 H 3.402312 2.438675 1.775048 1.767450 0.000000 Stoichiometry C7H16O2 Framework group C1[X(C7H16O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570054 -0.162544 0.442372 2 6 0 1.221416 0.528351 0.246527 3 6 0 0.023215 -0.449394 0.022006 4 6 0 -1.260654 0.375356 -0.315245 5 6 0 -1.655290 1.437977 0.717622 6 1 0 -2.578876 1.945122 0.406046 7 1 0 -1.840624 0.989634 1.697930 8 1 0 -0.894603 2.218173 0.836160 9 8 0 -2.325099 -0.567106 -0.450766 10 1 0 -3.071699 -0.104486 -0.870411 11 1 0 -1.077164 0.874893 -1.282679 12 6 0 0.311142 -1.382416 -1.171974 13 1 0 -0.571228 -1.977067 -1.418906 14 1 0 0.594315 -0.795408 -2.052664 15 1 0 1.130537 -2.072386 -0.946003 16 6 0 -0.210251 -1.279336 1.301537 17 1 0 -1.173129 -1.795495 1.250272 18 1 0 0.568486 -2.037965 1.427703 19 1 0 -0.206159 -0.653565 2.202798 20 8 0 1.412407 1.421188 -0.855932 21 1 0 0.664247 2.040605 -0.881279 22 1 0 1.010710 1.105723 1.161488 23 1 0 2.544001 -0.863209 1.280717 24 1 0 2.867160 -0.706575 -0.459082 25 1 0 3.337774 0.591383 0.644415 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1515083 1.2297047 1.0774411 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 527.7072718580 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 167 RedAO= T EigKep= 2.67D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/scratch/webmo-13362/385178/Gau-23322.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002379 -0.000982 -0.001876 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -426.809015346 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000882645 -0.000421753 0.000147901 2 6 0.001660438 0.001024229 -0.002374121 3 6 -0.001094280 -0.000504775 0.000424175 4 6 -0.001587042 0.002052103 -0.004042156 5 6 -0.001422696 0.000167270 0.002138680 6 1 0.000732060 -0.000458989 -0.000751387 7 1 0.000284982 -0.000109480 -0.000352823 8 1 -0.000445706 0.000100167 -0.000331027 9 8 0.001459023 -0.003442785 0.006725923 10 1 0.000512665 0.001529028 -0.003661302 11 1 0.002053345 0.000596590 0.000274025 12 6 -0.000085098 0.000025641 0.000423556 13 1 0.000100769 0.000460517 0.000504630 14 1 0.000117863 -0.000220697 -0.000318854 15 1 0.000034744 -0.000095671 0.000195795 16 6 0.000526596 0.000256803 0.000164722 17 1 -0.000264761 -0.000112900 -0.000215004 18 1 -0.000201155 -0.000229999 -0.000218809 19 1 0.000245307 0.000091255 0.000297349 20 8 -0.001395688 -0.000476037 0.003441046 21 1 0.000131651 -0.000353176 -0.002903887 22 1 -0.000481846 -0.000649228 0.000404299 23 1 0.000118028 0.000499184 -0.000369353 24 1 -0.000327812 0.000062172 0.000106326 25 1 0.000211258 0.000210530 0.000290299 ------------------------------------------------------------------- Cartesian Forces: Max 0.006725923 RMS 0.001410652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003884090 RMS 0.000706534 Search for a local minimum. Step number 6 out of a maximum of 138 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 5 6 DE= -6.76D-05 DEPred=-4.58D-04 R= 1.47D-01 Trust test= 1.47D-01 RLast= 7.61D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00187 0.00237 0.00238 0.00239 0.00263 Eigenvalues --- 0.00276 0.00370 0.00445 0.03980 0.04026 Eigenvalues --- 0.04553 0.04696 0.04900 0.05189 0.05263 Eigenvalues --- 0.05324 0.05351 0.05443 0.05467 0.05490 Eigenvalues --- 0.05572 0.05641 0.05905 0.07384 0.07485 Eigenvalues --- 0.14312 0.15098 0.15161 0.15888 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.16165 0.16336 Eigenvalues --- 0.16552 0.17303 0.18296 0.19878 0.23461 Eigenvalues --- 0.28145 0.28511 0.28528 0.28633 0.28724 Eigenvalues --- 0.31865 0.32624 0.33381 0.34735 0.34785 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34817 0.34849 Eigenvalues --- 0.34994 0.37407 0.39942 0.48989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.46857734D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.53344 0.22322 0.24334 Iteration 1 RMS(Cart)= 0.03170357 RMS(Int)= 0.00246930 Iteration 2 RMS(Cart)= 0.00252299 RMS(Int)= 0.00001339 Iteration 3 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88733 -0.00013 -0.00058 -0.00018 -0.00076 2.88658 R2 2.06528 0.00059 0.00087 0.00063 0.00150 2.06678 R3 2.06738 -0.00019 -0.00017 -0.00012 -0.00029 2.06709 R4 2.06890 -0.00027 -0.00053 -0.00028 -0.00081 2.06809 R5 2.95310 0.00132 -0.00105 0.00219 0.00114 2.95425 R6 2.70505 0.00151 0.00493 0.00065 0.00559 2.71064 R7 2.08291 -0.00027 -0.00001 -0.00045 -0.00046 2.08245 R8 2.95322 -0.00001 -0.00168 0.00026 -0.00142 2.95180 R9 2.91473 -0.00029 -0.00004 -0.00047 -0.00051 2.91422 R10 2.91564 0.00014 -0.00080 0.00063 -0.00017 2.91547 R11 2.89795 0.00053 -0.00116 0.00129 0.00013 2.89808 R12 2.69883 0.00266 0.00633 0.00205 0.00838 2.70722 R13 2.08653 -0.00124 -0.00091 -0.00158 -0.00248 2.08405 R14 2.07637 -0.00068 -0.00063 -0.00086 -0.00149 2.07488 R15 2.06695 0.00010 0.00116 -0.00038 0.00077 2.06773 R16 2.07130 0.00051 -0.00080 0.00129 0.00049 2.07179 R17 1.83948 -0.00388 -0.00271 -0.00466 -0.00737 1.83211 R18 2.06418 0.00029 0.00037 0.00014 0.00051 2.06469 R19 2.07042 0.00003 -0.00046 0.00019 -0.00027 2.07015 R20 2.06882 -0.00019 0.00008 -0.00023 -0.00016 2.06867 R21 2.06679 -0.00035 -0.00033 -0.00047 -0.00080 2.06599 R22 2.06825 0.00019 -0.00003 0.00032 0.00029 2.06854 R23 2.07343 -0.00003 0.00014 -0.00006 0.00008 2.07351 R24 1.83611 -0.00291 -0.00101 -0.00394 -0.00496 1.83116 A1 1.94677 0.00022 0.00290 -0.00030 0.00261 1.94938 A2 1.93794 0.00006 0.00161 -0.00082 0.00080 1.93874 A3 1.90839 -0.00046 -0.00488 -0.00004 -0.00492 1.90348 A4 1.89624 0.00007 0.00136 0.00077 0.00214 1.89838 A5 1.89298 -0.00001 -0.00122 0.00005 -0.00117 1.89181 A6 1.87976 0.00012 0.00006 0.00039 0.00045 1.88021 A7 1.99575 0.00153 0.00712 0.00195 0.00907 2.00482 A8 1.83691 -0.00070 -0.00109 0.00040 -0.00070 1.83622 A9 1.87465 -0.00038 -0.00143 0.00031 -0.00111 1.87354 A10 1.96265 -0.00002 -0.00105 0.00150 0.00044 1.96308 A11 1.87594 -0.00032 0.00066 -0.00064 0.00003 1.87597 A12 1.91569 -0.00016 -0.00478 -0.00381 -0.00859 1.90710 A13 1.90785 0.00025 0.00185 0.00017 0.00202 1.90987 A14 1.92470 0.00055 0.00254 0.00148 0.00402 1.92872 A15 1.91073 -0.00022 0.00302 -0.00079 0.00222 1.91296 A16 1.88131 -0.00062 -0.00309 -0.00085 -0.00393 1.87738 A17 1.91616 0.00015 -0.00052 -0.00058 -0.00108 1.91508 A18 1.92285 -0.00012 -0.00391 0.00057 -0.00334 1.91951 A19 2.01723 0.00015 0.00472 0.00121 0.00594 2.02317 A20 1.85930 0.00135 0.00661 0.00625 0.01290 1.87220 A21 1.86641 -0.00017 0.00133 -0.00133 0.00000 1.86641 A22 1.90644 -0.00033 0.00498 0.00053 0.00551 1.91196 A23 1.89590 0.00019 -0.00244 -0.00109 -0.00353 1.89236 A24 1.91694 -0.00128 -0.01694 -0.00601 -0.02296 1.89399 A25 1.92319 -0.00110 -0.00377 -0.00225 -0.00601 1.91717 A26 1.94252 -0.00052 0.00125 -0.00350 -0.00225 1.94026 A27 1.96868 0.00033 -0.00134 0.00173 0.00040 1.96908 A28 1.87645 0.00061 0.00438 -0.00064 0.00372 1.88017 A29 1.86031 0.00063 0.00146 0.00316 0.00463 1.86494 A30 1.88855 0.00014 -0.00168 0.00172 0.00004 1.88859 A31 1.87438 0.00132 0.00544 0.00182 0.00726 1.88164 A32 1.93212 -0.00104 -0.00282 -0.00266 -0.00548 1.92664 A33 1.92452 0.00063 0.00307 0.00115 0.00422 1.92874 A34 1.94033 0.00024 -0.00020 0.00035 0.00015 1.94047 A35 1.89520 0.00018 0.00021 0.00061 0.00082 1.89601 A36 1.88406 0.00031 0.00075 0.00065 0.00140 1.88546 A37 1.88613 -0.00032 -0.00101 -0.00004 -0.00105 1.88508 A38 1.92645 -0.00001 -0.00465 0.00186 -0.00279 1.92366 A39 1.93991 -0.00042 -0.00002 -0.00176 -0.00178 1.93813 A40 1.95395 0.00022 0.00217 -0.00031 0.00186 1.95581 A41 1.88041 0.00018 0.00207 -0.00020 0.00188 1.88229 A42 1.88698 -0.00014 -0.00025 -0.00040 -0.00065 1.88633 A43 1.87337 0.00017 0.00082 0.00081 0.00164 1.87501 A44 1.89124 -0.00006 0.00114 -0.00073 0.00041 1.89165 D1 -0.99620 -0.00004 -0.01537 0.01982 0.00446 -0.99174 D2 3.12442 -0.00047 -0.01778 0.01640 -0.00138 3.12305 D3 1.08380 0.00023 -0.01113 0.02043 0.00931 1.09311 D4 1.12156 0.00025 -0.01045 0.02003 0.00957 1.13113 D5 -1.04100 -0.00018 -0.01286 0.01660 0.00373 -1.03726 D6 -3.08162 0.00052 -0.00621 0.02063 0.01442 -3.06720 D7 -3.08986 0.00014 -0.01247 0.01998 0.00751 -3.08234 D8 1.03077 -0.00030 -0.01488 0.01655 0.00168 1.03244 D9 -1.00985 0.00041 -0.00822 0.02058 0.01236 -0.99749 D10 -3.03696 0.00007 -0.01756 -0.00846 -0.02603 -3.06298 D11 -0.97162 -0.00020 -0.01868 -0.00851 -0.02719 -0.99881 D12 1.14671 -0.00013 -0.01993 -0.00737 -0.02731 1.11940 D13 -0.94334 0.00026 -0.01451 -0.00535 -0.01986 -0.96320 D14 1.12200 -0.00001 -0.01563 -0.00540 -0.02103 1.10097 D15 -3.04286 0.00006 -0.01689 -0.00426 -0.02115 -3.06400 D16 1.16696 -0.00017 -0.02065 -0.00960 -0.03025 1.13670 D17 -3.05090 -0.00044 -0.02177 -0.00965 -0.03141 -3.08231 D18 -0.93256 -0.00037 -0.02303 -0.00851 -0.03154 -0.96410 D19 -2.89700 0.00097 -0.00290 0.02579 0.02289 -2.87411 D20 1.20278 -0.00044 -0.01038 0.02214 0.01175 1.21454 D21 -0.88454 0.00008 -0.00734 0.02457 0.01723 -0.86731 D22 -0.97770 0.00029 -0.01705 0.00971 -0.00733 -0.98503 D23 -3.09883 -0.00039 -0.03180 0.00361 -0.02820 -3.12703 D24 1.13519 0.00050 -0.01613 0.00810 -0.00803 1.12716 D25 -3.06993 -0.00016 -0.01935 0.00833 -0.01101 -3.08094 D26 1.09213 -0.00084 -0.03410 0.00223 -0.03187 1.06025 D27 -0.95704 0.00006 -0.01842 0.00672 -0.01171 -0.96874 D28 1.11849 0.00027 -0.01251 0.00849 -0.00402 1.11448 D29 -1.00264 -0.00041 -0.02726 0.00239 -0.02488 -1.02752 D30 -3.05180 0.00048 -0.01159 0.00688 -0.00472 -3.05651 D31 -3.01065 -0.00004 0.00235 0.00926 0.01162 -2.99903 D32 -0.91304 -0.00007 0.00278 0.00905 0.01183 -0.90122 D33 1.17854 0.00010 0.00340 0.00999 0.01339 1.19193 D34 -0.92911 0.00021 0.00418 0.00981 0.01399 -0.91511 D35 1.16850 0.00017 0.00460 0.00960 0.01420 1.18270 D36 -3.02311 0.00035 0.00523 0.01053 0.01577 -3.00734 D37 1.16143 -0.00005 -0.00051 0.00892 0.00840 1.16983 D38 -3.02415 -0.00009 -0.00009 0.00871 0.00861 -3.01554 D39 -0.93257 0.00008 0.00054 0.00964 0.01018 -0.92240 D40 2.91377 0.00006 0.01495 0.02456 0.03950 2.95327 D41 -1.28400 0.00002 0.01449 0.02439 0.03888 -1.24512 D42 0.81086 0.00009 0.01701 0.02400 0.04101 0.85186 D43 0.81933 -0.00020 0.01111 0.02519 0.03631 0.85564 D44 2.90474 -0.00025 0.01066 0.02503 0.03569 2.94043 D45 -1.28359 -0.00017 0.01317 0.02464 0.03781 -1.24577 D46 -1.24996 0.00054 0.01755 0.02625 0.04380 -1.20616 D47 0.83545 0.00049 0.01709 0.02608 0.04318 0.87863 D48 2.93031 0.00056 0.01961 0.02569 0.04530 2.97561 D49 -3.11733 -0.00031 -0.01139 0.01211 0.00073 -3.11660 D50 -1.03733 -0.00059 -0.00758 0.00761 0.00004 -1.03729 D51 1.08925 -0.00056 -0.00981 0.00851 -0.00128 1.08797 D52 -1.02171 0.00130 0.00459 0.02146 0.02603 -0.99568 D53 1.05829 0.00102 0.00839 0.01696 0.02534 1.08363 D54 -3.09832 0.00105 0.00617 0.01786 0.02402 -3.07430 D55 1.06896 -0.00032 -0.01443 0.01385 -0.00058 1.06837 D56 -3.13423 -0.00061 -0.01062 0.00934 -0.00128 -3.13550 D57 -1.00765 -0.00058 -0.01285 0.01025 -0.00260 -1.01025 D58 -2.90294 -0.00006 -0.23963 0.06660 -0.17303 -3.07596 D59 1.19009 -0.00091 -0.25311 0.06079 -0.19231 0.99778 D60 -0.88756 -0.00018 -0.24309 0.06540 -0.17770 -1.06526 Item Value Threshold Converged? Maximum Force 0.003884 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.232550 0.001800 NO RMS Displacement 0.031260 0.001200 NO Predicted change in Energy=-2.923902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105333 -0.116213 -0.024136 2 6 0 0.031221 0.022227 1.490948 3 6 0 1.502599 0.054881 2.018158 4 6 0 1.494405 0.083029 3.579910 5 6 0 0.710402 1.232124 4.225548 6 1 0 0.791609 1.170756 5.318798 7 1 0 1.106876 2.203869 3.916066 8 1 0 -0.358734 1.205737 3.984251 9 8 0 2.859548 0.132213 4.011539 10 1 0 2.866041 0.089448 4.980085 11 1 0 1.054910 -0.870924 3.916137 12 6 0 2.261944 -1.213646 1.579501 13 1 0 3.239177 -1.259624 2.065967 14 1 0 1.695119 -2.112070 1.847109 15 1 0 2.421714 -1.224371 0.496585 16 6 0 2.218102 1.310676 1.478464 17 1 0 3.176280 1.447400 1.986849 18 1 0 2.417384 1.219189 0.406030 19 1 0 1.621793 2.219931 1.625567 20 8 0 -0.723219 -1.068250 2.037944 21 1 0 -0.873616 -0.894028 2.979220 22 1 0 -0.444584 0.973811 1.778120 23 1 0 0.421629 0.683518 -0.552252 24 1 0 0.282126 -1.079730 -0.367703 25 1 0 -1.164990 -0.068013 -0.293366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527512 0.000000 3 C 2.604934 1.563320 0.000000 4 C 3.948164 2.551149 1.562026 0.000000 5 C 4.532466 3.066460 2.624128 1.533600 0.000000 6 H 5.568459 4.068138 3.555967 2.168134 1.097978 7 H 4.730478 3.434792 2.894270 2.182004 1.094193 8 H 4.228348 2.787350 2.941861 2.204107 1.096345 9 O 5.013871 3.790106 2.412645 1.432598 2.423722 10 H 5.823537 4.496087 3.260856 1.960081 2.553784 11 H 4.176302 2.779784 2.158672 1.102829 2.153424 12 C 3.062680 2.551735 1.542137 2.504419 3.923090 13 H 4.106295 3.502109 2.178512 2.671885 4.155394 14 H 3.275153 2.729585 2.182201 2.803809 4.220222 15 H 2.808047 2.873538 2.190079 3.475067 4.782063 16 C 3.113224 2.538248 1.542801 2.539080 3.134613 17 H 4.154267 3.488328 2.177452 2.688504 3.337464 18 H 2.886597 2.881586 2.188927 3.495177 4.183619 19 H 3.340966 2.716237 2.203583 2.898626 2.926823 20 O 2.353791 1.434407 2.493206 2.936146 3.483188 21 H 3.196154 1.968047 2.733215 2.631157 2.929671 22 H 2.133394 1.101984 2.166465 2.792779 2.718570 23 H 1.093693 2.182749 2.858442 4.311171 4.817856 24 H 1.093859 2.175281 2.910194 4.290137 5.160043 25 H 1.094387 2.150079 3.531894 4.700793 5.062414 6 7 8 9 10 6 H 0.000000 7 H 1.770416 0.000000 8 H 1.762251 1.774523 0.000000 9 O 2.657793 2.715277 3.392718 0.000000 10 H 2.363730 2.949165 3.554850 0.969511 0.000000 11 H 2.491033 3.075233 2.513076 2.066907 2.309653 12 C 4.672215 4.298038 4.301649 2.843110 3.691470 13 H 4.741123 4.468261 4.764743 2.422102 3.232848 14 H 4.862705 4.822235 4.448992 3.328281 4.004157 15 H 5.625621 5.017418 5.079383 3.793010 4.693114 16 C 4.099100 2.823919 3.595840 2.866478 3.764648 17 H 4.106710 2.928575 4.067473 2.435037 3.301476 18 H 5.175015 3.873936 4.528871 3.791664 4.732820 19 H 3.928094 2.347718 3.242602 3.403449 4.164121 20 O 4.251100 4.193251 3.015290 4.262910 4.783225 21 H 3.536938 3.794337 2.384156 4.006914 4.353816 22 H 3.755444 2.913913 2.219949 4.075994 4.689874 23 H 5.902840 4.769371 4.632661 5.203420 6.077403 24 H 6.136820 5.460120 4.957173 5.223951 6.053299 25 H 6.071179 5.295484 4.535471 5.896541 6.639525 11 12 13 14 15 11 H 0.000000 12 C 2.652217 0.000000 13 H 2.888813 1.092587 0.000000 14 H 2.496234 1.095477 1.777267 0.000000 15 H 3.699515 1.094692 1.769873 1.771966 0.000000 16 C 3.471980 2.526723 2.827401 3.482039 2.726171 17 H 3.687410 2.843081 2.708911 3.857874 3.150971 18 H 4.306479 2.705528 3.094390 3.700765 2.445241 19 H 3.888631 3.493045 3.862278 4.338282 3.711832 20 O 2.593894 3.023658 3.967113 2.640897 3.505818 21 H 2.144191 3.448638 4.228801 3.060017 4.139058 22 H 3.197287 3.485643 4.317543 3.755762 3.832753 23 H 4.773242 3.395639 4.309229 3.897952 2.956424 24 H 4.357990 2.780147 3.833962 2.822706 2.312088 25 H 4.826234 4.069888 5.136446 4.115827 3.850407 16 17 18 19 20 16 C 0.000000 17 H 1.093277 0.000000 18 H 1.094622 1.768331 0.000000 19 H 1.097255 1.773065 1.766839 0.000000 20 O 3.824091 4.640818 4.214131 4.059713 0.000000 21 H 4.083100 4.782127 4.681631 4.213808 0.969006 22 H 2.700586 3.657664 3.183347 2.417851 2.077295 23 H 2.782886 3.823435 2.277781 2.922988 3.329938 24 H 3.587530 4.506266 3.231565 4.081127 2.607296 25 H 4.060231 5.132493 3.870329 4.084502 2.575003 21 22 23 24 25 21 H 0.000000 22 H 2.261754 0.000000 23 H 4.078922 2.503044 0.000000 24 H 3.545719 3.057727 1.778359 0.000000 25 H 3.387775 2.428052 1.774593 1.767270 0.000000 Stoichiometry C7H16O2 Framework group C1[X(C7H16O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.575853 -0.158134 0.458890 2 6 0 1.227912 0.525463 0.237431 3 6 0 0.024294 -0.448641 0.022041 4 6 0 -1.260618 0.377385 -0.304468 5 6 0 -1.658277 1.435941 0.731512 6 1 0 -2.583484 1.936433 0.416780 7 1 0 -1.841417 0.981911 1.710070 8 1 0 -0.899496 2.217864 0.853252 9 8 0 -2.334607 -0.555624 -0.472929 10 1 0 -3.123109 -0.056003 -0.734839 11 1 0 -1.081375 0.882846 -1.268115 12 6 0 0.293250 -1.383412 -1.174643 13 1 0 -0.601947 -1.962154 -1.414279 14 1 0 0.581620 -0.802975 -2.057823 15 1 0 1.102216 -2.086848 -0.953054 16 6 0 -0.202950 -1.281366 1.300776 17 1 0 -1.149831 -1.823906 1.235043 18 1 0 0.596178 -2.016690 1.438224 19 1 0 -0.231363 -0.654693 2.201022 20 8 0 1.429930 1.402839 -0.879227 21 1 0 0.693431 2.031759 -0.910877 22 1 0 1.011906 1.124940 1.136507 23 1 0 2.545604 -0.845663 1.308921 24 1 0 2.886821 -0.712541 -0.431311 25 1 0 3.334872 0.604576 0.658503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1501308 1.2188987 1.0742328 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 526.9795012173 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 167 RedAO= T EigKep= 2.72D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/scratch/webmo-13362/385178/Gau-23322.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000475 -0.000914 0.001406 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -426.809280362 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032718 -0.000116642 0.000230229 2 6 0.000112654 0.000792463 0.000029250 3 6 0.000643042 -0.000219212 0.000736904 4 6 -0.000702523 -0.000722376 0.000353461 5 6 0.000035770 0.000472242 0.000197465 6 1 0.000057941 -0.000028985 -0.000103086 7 1 0.000015199 0.000045192 0.000132792 8 1 0.000059757 -0.000064250 -0.000013204 9 8 0.000154778 0.000570691 -0.000996593 10 1 -0.000540197 -0.000161416 -0.000333547 11 1 -0.000094727 -0.000094709 -0.000086402 12 6 0.000004218 -0.000056922 -0.000126105 13 1 -0.000020314 0.000043026 0.000059314 14 1 0.000000060 0.000034295 -0.000016975 15 1 -0.000080306 -0.000041393 -0.000138828 16 6 0.000104175 -0.000002855 -0.000119874 17 1 -0.000035580 -0.000015579 0.000085424 18 1 -0.000022474 -0.000001478 0.000008503 19 1 0.000141426 -0.000001461 0.000092357 20 8 -0.000032859 -0.000324651 0.000378868 21 1 0.000144526 0.000094714 -0.000433653 22 1 0.000034552 -0.000100852 -0.000013069 23 1 -0.000079615 -0.000021017 -0.000029602 24 1 0.000108318 -0.000087109 0.000062717 25 1 0.000024897 0.000008284 0.000043655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996593 RMS 0.000272943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001006341 RMS 0.000224638 Search for a local minimum. Step number 7 out of a maximum of 138 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 5 6 7 DE= -2.65D-04 DEPred=-2.92D-04 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 2.4000D+00 1.0757D+00 Trust test= 9.06D-01 RLast= 3.59D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00185 0.00231 0.00237 0.00238 0.00257 Eigenvalues --- 0.00274 0.00367 0.00456 0.03903 0.04029 Eigenvalues --- 0.04526 0.04673 0.04970 0.05228 0.05304 Eigenvalues --- 0.05337 0.05340 0.05460 0.05491 0.05513 Eigenvalues --- 0.05580 0.05670 0.05903 0.07522 0.07639 Eigenvalues --- 0.14276 0.15019 0.15139 0.15715 0.15916 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.16125 0.16291 Eigenvalues --- 0.16659 0.17877 0.18353 0.20446 0.24213 Eigenvalues --- 0.28046 0.28472 0.28514 0.28625 0.28704 Eigenvalues --- 0.31795 0.33170 0.33574 0.34678 0.34788 Eigenvalues --- 0.34802 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34820 0.34893 Eigenvalues --- 0.35073 0.37414 0.39955 0.45977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.54278062D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81823 0.18478 -0.12962 0.12662 Iteration 1 RMS(Cart)= 0.01317515 RMS(Int)= 0.00008109 Iteration 2 RMS(Cart)= 0.00010352 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88658 -0.00028 -0.00001 -0.00078 -0.00079 2.88579 R2 2.06678 -0.00004 -0.00014 0.00029 0.00016 2.06694 R3 2.06709 0.00011 0.00008 0.00009 0.00018 2.06727 R4 2.06809 -0.00004 0.00005 -0.00026 -0.00020 2.06789 R5 2.95425 -0.00038 -0.00037 -0.00026 -0.00063 2.95362 R6 2.71064 0.00010 -0.00056 0.00154 0.00098 2.71162 R7 2.08245 -0.00011 0.00007 -0.00045 -0.00038 2.08207 R8 2.95180 -0.00085 0.00008 -0.00272 -0.00263 2.94917 R9 2.91422 0.00003 0.00020 -0.00048 -0.00028 2.91393 R10 2.91547 0.00005 0.00010 -0.00004 0.00006 2.91553 R11 2.89808 0.00034 -0.00023 0.00155 0.00132 2.89941 R12 2.70722 -0.00076 -0.00084 0.00010 -0.00074 2.70648 R13 2.08405 0.00009 0.00036 -0.00067 -0.00032 2.08373 R14 2.07488 -0.00010 0.00018 -0.00074 -0.00056 2.07432 R15 2.06773 0.00001 -0.00005 0.00008 0.00003 2.06776 R16 2.07179 -0.00005 -0.00009 0.00026 0.00018 2.07197 R17 1.83211 -0.00033 0.00025 -0.00172 -0.00147 1.83064 R18 2.06469 0.00001 -0.00013 0.00030 0.00018 2.06487 R19 2.07015 -0.00004 -0.00003 -0.00002 -0.00004 2.07011 R20 2.06867 0.00012 0.00009 0.00010 0.00020 2.06887 R21 2.06599 0.00000 0.00007 -0.00021 -0.00014 2.06586 R22 2.06854 -0.00001 -0.00007 0.00017 0.00010 2.06864 R23 2.07351 -0.00006 0.00003 -0.00020 -0.00017 2.07334 R24 1.83116 -0.00043 0.00011 -0.00151 -0.00140 1.82975 A1 1.94938 0.00012 0.00007 0.00074 0.00082 1.95019 A2 1.93874 -0.00017 -0.00020 -0.00080 -0.00100 1.93774 A3 1.90348 -0.00003 0.00023 -0.00071 -0.00048 1.90299 A4 1.89838 0.00002 -0.00014 0.00044 0.00030 1.89869 A5 1.89181 -0.00003 0.00002 -0.00007 -0.00005 1.89176 A6 1.88021 0.00009 0.00001 0.00041 0.00042 1.88063 A7 2.00482 0.00007 -0.00045 0.00077 0.00032 2.00514 A8 1.83622 -0.00005 -0.00004 -0.00126 -0.00130 1.83491 A9 1.87354 0.00007 0.00047 0.00152 0.00199 1.87553 A10 1.96308 -0.00023 -0.00031 -0.00202 -0.00233 1.96075 A11 1.87597 0.00009 0.00028 0.00126 0.00154 1.87751 A12 1.90710 0.00006 0.00007 -0.00017 -0.00010 1.90700 A13 1.90987 -0.00022 -0.00090 -0.00009 -0.00098 1.90889 A14 1.92872 -0.00009 -0.00083 0.00088 0.00005 1.92877 A15 1.91296 0.00027 0.00027 0.00136 0.00164 1.91460 A16 1.87738 0.00020 0.00081 -0.00086 -0.00005 1.87733 A17 1.91508 -0.00003 0.00029 -0.00047 -0.00017 1.91490 A18 1.91951 -0.00014 0.00035 -0.00088 -0.00053 1.91898 A19 2.02317 0.00073 -0.00035 0.00237 0.00204 2.02522 A20 1.87220 -0.00094 -0.00091 -0.00387 -0.00475 1.86745 A21 1.86641 -0.00006 0.00004 0.00062 0.00063 1.86704 A22 1.91196 0.00005 0.00002 -0.00143 -0.00137 1.91059 A23 1.89236 -0.00016 -0.00015 0.00240 0.00225 1.89461 A24 1.89399 0.00038 0.00142 -0.00020 0.00121 1.89520 A25 1.91717 -0.00011 0.00049 -0.00220 -0.00171 1.91547 A26 1.94026 0.00017 0.00030 -0.00007 0.00023 1.94050 A27 1.96908 -0.00010 -0.00030 0.00040 0.00010 1.96918 A28 1.88017 -0.00006 -0.00011 -0.00032 -0.00043 1.87974 A29 1.86494 0.00008 -0.00051 0.00165 0.00114 1.86608 A30 1.88859 0.00002 0.00010 0.00060 0.00070 1.88929 A31 1.88164 -0.00101 -0.00106 -0.00258 -0.00363 1.87800 A32 1.92664 -0.00010 0.00060 -0.00201 -0.00142 1.92522 A33 1.92874 -0.00001 -0.00025 0.00053 0.00028 1.92902 A34 1.94047 0.00001 -0.00022 0.00050 0.00029 1.94076 A35 1.89601 0.00004 -0.00003 0.00027 0.00024 1.89626 A36 1.88546 0.00008 -0.00001 0.00089 0.00087 1.88634 A37 1.88508 -0.00002 -0.00010 -0.00013 -0.00023 1.88486 A38 1.92366 -0.00012 -0.00008 -0.00043 -0.00052 1.92314 A39 1.93813 0.00002 0.00023 -0.00032 -0.00009 1.93803 A40 1.95581 0.00009 0.00012 0.00011 0.00022 1.95604 A41 1.88229 0.00006 -0.00014 0.00071 0.00058 1.88286 A42 1.88633 -0.00005 0.00001 -0.00099 -0.00098 1.88535 A43 1.87501 0.00000 -0.00015 0.00096 0.00081 1.87582 A44 1.89165 -0.00034 -0.00018 -0.00121 -0.00139 1.89025 D1 -0.99174 -0.00018 -0.00521 0.00082 -0.00439 -0.99613 D2 3.12305 0.00010 -0.00450 0.00385 -0.00065 3.12239 D3 1.09311 0.00002 -0.00478 0.00396 -0.00082 1.09229 D4 1.13113 -0.00018 -0.00547 0.00133 -0.00413 1.12700 D5 -1.03726 0.00010 -0.00476 0.00436 -0.00040 -1.03766 D6 -3.06720 0.00002 -0.00504 0.00447 -0.00057 -3.06777 D7 -3.08234 -0.00020 -0.00543 0.00091 -0.00452 -3.08686 D8 1.03244 0.00008 -0.00472 0.00394 -0.00078 1.03166 D9 -0.99749 0.00000 -0.00500 0.00405 -0.00095 -0.99844 D10 -3.06298 0.00017 0.00907 0.00950 0.01857 -3.04441 D11 -0.99881 0.00023 0.00902 0.00892 0.01794 -0.98088 D12 1.11940 0.00018 0.00910 0.00928 0.01838 1.13778 D13 -0.96320 -0.00002 0.00845 0.00682 0.01526 -0.94794 D14 1.10097 0.00004 0.00839 0.00624 0.01463 1.11560 D15 -3.06400 -0.00001 0.00847 0.00660 0.01507 -3.04893 D16 1.13670 -0.00002 0.00854 0.00621 0.01475 1.15145 D17 -3.08231 0.00004 0.00848 0.00563 0.01411 -3.06820 D18 -0.96410 -0.00002 0.00856 0.00599 0.01456 -0.94954 D19 -2.87411 -0.00005 -0.00535 0.01283 0.00748 -2.86663 D20 1.21454 0.00004 -0.00457 0.01404 0.00946 1.22400 D21 -0.86731 0.00003 -0.00479 0.01386 0.00907 -0.85824 D22 -0.98503 -0.00019 0.00514 -0.00077 0.00436 -0.98067 D23 -3.12703 -0.00003 0.00594 0.00249 0.00845 -3.11858 D24 1.12716 0.00002 0.00474 0.00433 0.00907 1.13623 D25 -3.08094 -0.00008 0.00617 -0.00127 0.00490 -3.07604 D26 1.06025 0.00009 0.00697 0.00200 0.00898 1.06923 D27 -0.96874 0.00014 0.00577 0.00383 0.00960 -0.95914 D28 1.11448 -0.00001 0.00510 0.00057 0.00566 1.12014 D29 -1.02752 0.00015 0.00590 0.00383 0.00974 -1.01778 D30 -3.05651 0.00021 0.00470 0.00566 0.01036 -3.04615 D31 -2.99903 0.00014 -0.00535 0.00818 0.00283 -2.99620 D32 -0.90122 0.00012 -0.00516 0.00755 0.00240 -0.89882 D33 1.19193 0.00009 -0.00559 0.00807 0.00248 1.19441 D34 -0.91511 -0.00006 -0.00642 0.00806 0.00164 -0.91348 D35 1.18270 -0.00008 -0.00623 0.00743 0.00120 1.18390 D36 -3.00734 -0.00010 -0.00666 0.00795 0.00129 -3.00605 D37 1.16983 -0.00005 -0.00538 0.00648 0.00110 1.17093 D38 -3.01554 -0.00007 -0.00519 0.00586 0.00066 -3.01488 D39 -0.92240 -0.00010 -0.00562 0.00637 0.00075 -0.92165 D40 2.95327 -0.00005 -0.00532 0.02027 0.01495 2.96822 D41 -1.24512 -0.00003 -0.00540 0.02067 0.01527 -1.22985 D42 0.85186 0.00004 -0.00535 0.02175 0.01639 0.86826 D43 0.85564 0.00007 -0.00457 0.01982 0.01525 0.87088 D44 2.94043 0.00008 -0.00465 0.02022 0.01557 2.95600 D45 -1.24577 0.00016 -0.00460 0.02129 0.01669 -1.22908 D46 -1.20616 -0.00007 -0.00595 0.02168 0.01573 -1.19044 D47 0.87863 -0.00006 -0.00603 0.02208 0.01605 0.89468 D48 2.97561 0.00002 -0.00598 0.02315 0.01717 2.99278 D49 -3.11660 0.00030 -0.00282 0.00699 0.00418 -3.11242 D50 -1.03729 0.00027 -0.00245 0.00514 0.00270 -1.03459 D51 1.08797 0.00035 -0.00231 0.00615 0.00385 1.09182 D52 -0.99568 -0.00037 -0.00414 0.00244 -0.00171 -0.99739 D53 1.08363 -0.00040 -0.00378 0.00058 -0.00320 1.08043 D54 -3.07430 -0.00033 -0.00364 0.00160 -0.00205 -3.07635 D55 1.06837 0.00002 -0.00250 0.00279 0.00028 1.06865 D56 -3.13550 -0.00001 -0.00214 0.00093 -0.00121 -3.13671 D57 -1.01025 0.00006 -0.00200 0.00194 -0.00006 -1.01030 D58 -3.07596 0.00030 0.00592 0.01266 0.01857 -3.05740 D59 0.99778 0.00000 0.00685 0.01325 0.02009 1.01788 D60 -1.06526 -0.00006 0.00617 0.01128 0.01746 -1.04780 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.062688 0.001800 NO RMS Displacement 0.013172 0.001200 NO Predicted change in Energy=-2.831872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103952 -0.129999 -0.023771 2 6 0 0.032730 0.029154 1.488843 3 6 0 1.503540 0.059085 2.016814 4 6 0 1.493017 0.082306 3.577238 5 6 0 0.704294 1.225943 4.228456 6 1 0 0.790007 1.160611 5.320835 7 1 0 1.095403 2.200760 3.921757 8 1 0 -0.365420 1.194680 3.989892 9 8 0 2.858824 0.140673 4.004299 10 1 0 2.866435 0.077877 4.970962 11 1 0 1.061205 -0.875982 3.910532 12 6 0 2.261920 -1.208892 1.575431 13 1 0 3.237446 -1.257118 2.065302 14 1 0 1.693233 -2.107555 1.838153 15 1 0 2.424656 -1.216103 0.492821 16 6 0 2.222438 1.315246 1.482414 17 1 0 3.186850 1.439234 1.982047 18 1 0 2.409163 1.233552 0.406880 19 1 0 1.635331 2.227461 1.646558 20 8 0 -0.726147 -1.052021 2.049359 21 1 0 -0.881890 -0.860854 2.985701 22 1 0 -0.439227 0.985792 1.764580 23 1 0 0.424996 0.660581 -0.563720 24 1 0 0.281025 -1.099684 -0.352762 25 1 0 -1.163473 -0.082803 -0.293280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527092 0.000000 3 C 2.604567 1.562988 0.000000 4 C 3.944952 2.548854 1.560633 0.000000 5 C 4.535777 3.064113 2.625208 1.534299 0.000000 6 H 5.570427 4.066673 3.555144 2.167279 1.097683 7 H 4.736885 3.429901 2.895196 2.182805 1.094212 8 H 4.234694 2.787871 2.945442 2.204870 1.096439 9 O 5.007659 3.785071 2.406979 1.432207 2.422820 10 H 5.814961 4.489701 3.253434 1.956723 2.558168 11 H 4.170470 2.782375 2.157818 1.102662 2.155585 12 C 3.052672 2.551380 1.541987 2.503126 3.923413 13 H 4.098727 3.501000 2.177423 2.668902 4.154719 14 H 3.256895 2.728518 2.182254 2.803568 4.219450 15 H 2.800063 2.874723 2.190232 3.473823 4.783117 16 C 3.125606 2.539467 1.542834 2.537810 3.139026 17 H 4.161151 3.489992 2.177051 2.693502 3.354837 18 H 2.891449 2.875526 2.188929 3.495119 4.184625 19 H 3.372346 2.725024 2.203704 2.889544 2.921655 20 O 2.352684 1.434926 2.491410 2.923320 3.461755 21 H 3.193158 1.967035 2.734101 2.622909 2.900886 22 H 2.134384 1.101786 2.167199 2.799211 2.726903 23 H 1.093776 2.183022 2.860805 4.315391 4.833487 24 H 1.093953 2.174266 2.907263 4.279127 5.155120 25 H 1.094279 2.149278 3.531235 4.697351 5.064333 6 7 8 9 10 6 H 0.000000 7 H 1.769915 0.000000 8 H 1.762834 1.775062 0.000000 9 O 2.655851 2.713010 3.392181 0.000000 10 H 2.367758 2.957029 3.557336 0.968731 0.000000 11 H 2.492030 3.076952 2.515790 2.067321 2.300699 12 C 4.670025 4.300202 4.302290 2.842010 3.681148 13 H 4.736440 4.471207 4.764033 2.420100 3.219118 14 H 4.860638 4.822902 4.446661 3.332464 3.995874 15 H 5.624106 5.019908 5.081920 3.789436 4.682233 16 C 4.099908 2.829264 3.605412 2.853859 3.757098 17 H 4.119465 2.952380 4.087771 2.425565 3.299936 18 H 5.174355 3.875025 4.531865 3.786556 4.730278 19 H 3.918298 2.338540 3.249748 3.377952 4.145841 20 O 4.230487 4.171870 2.990561 4.253978 4.766454 21 H 3.512038 3.762894 2.345285 4.004190 4.344239 22 H 3.766767 2.912842 2.236313 4.075255 4.693890 23 H 5.917031 4.789687 4.652462 5.201982 6.077242 24 H 6.128434 5.461470 4.953852 5.212246 6.034321 25 H 6.072927 5.299407 4.540310 5.890500 6.631607 11 12 13 14 15 11 H 0.000000 12 C 2.646742 0.000000 13 H 2.878570 1.092680 0.000000 14 H 2.492185 1.095455 1.777479 0.000000 15 H 3.695326 1.094796 1.770595 1.771887 0.000000 16 C 3.470691 2.526160 2.826138 3.481691 2.725420 17 H 3.687498 2.834326 2.698111 3.851143 3.138399 18 H 4.306124 2.711591 3.104811 3.704604 2.451211 19 H 3.884142 3.493736 3.858031 4.339633 3.716487 20 O 2.586422 3.029482 3.968928 2.648049 3.518139 21 H 2.152012 3.463168 4.239467 3.082594 4.156188 22 H 3.212882 3.485486 4.317291 3.757871 3.829822 23 H 4.773333 3.383073 4.301069 3.878143 2.938854 24 H 4.339861 2.766550 3.822596 2.794681 2.307318 25 H 4.821862 4.061215 5.129328 4.099194 3.844086 16 17 18 19 20 16 C 0.000000 17 H 1.093205 0.000000 18 H 1.094675 1.768687 0.000000 19 H 1.097166 1.772305 1.767334 0.000000 20 O 3.823550 4.639227 4.213283 4.061260 0.000000 21 H 4.078251 4.780415 4.676311 4.203260 0.968264 22 H 2.696778 3.660783 3.165131 2.420632 2.077524 23 H 2.801079 3.836022 2.281946 2.967381 3.329612 24 H 3.601228 4.510128 3.248079 4.111121 2.605159 25 H 4.070874 5.139943 3.871271 4.115044 2.572663 21 22 23 24 25 21 H 0.000000 22 H 2.257696 0.000000 23 H 4.076898 2.504720 0.000000 24 H 3.543267 3.057958 1.778697 0.000000 25 H 3.381769 2.429241 1.774539 1.767529 0.000000 Stoichiometry C7H16O2 Framework group C1[X(C7H16O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578149 -0.159013 0.446599 2 6 0 1.227162 0.523504 0.244074 3 6 0 0.024660 -0.450410 0.024042 4 6 0 -1.256744 0.376095 -0.308321 5 6 0 -1.657197 1.440898 0.721197 6 1 0 -2.582893 1.936516 0.401264 7 1 0 -1.841697 0.992716 1.702213 8 1 0 -0.899759 2.224875 0.838859 9 8 0 -2.328820 -0.559952 -0.468584 10 1 0 -3.111444 -0.063537 -0.750559 11 1 0 -1.076963 0.873593 -1.275812 12 6 0 0.298348 -1.385351 -1.171243 13 1 0 -0.597597 -1.961364 -1.415049 14 1 0 0.592671 -0.805550 -2.052847 15 1 0 1.104735 -2.090626 -0.945620 16 6 0 -0.210114 -1.283642 1.301126 17 1 0 -1.149614 -1.837123 1.223065 18 1 0 0.595899 -2.009074 1.450810 19 1 0 -0.259554 -0.655965 2.199653 20 8 0 1.419237 1.412517 -0.865779 21 1 0 0.685218 2.043819 -0.880278 22 1 0 1.015796 1.113642 1.150161 23 1 0 2.557961 -0.855055 1.290082 24 1 0 2.881422 -0.703606 -0.452388 25 1 0 3.336903 0.603729 0.646508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1500526 1.2241749 1.0742326 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 527.2440907538 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 167 RedAO= T EigKep= 2.70D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/scratch/webmo-13362/385178/Gau-23322.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000242 0.000459 -0.000501 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -426.809309599 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036284 0.000034155 0.000071574 2 6 0.000172256 0.000282941 -0.000012105 3 6 0.000023696 0.000001552 0.000292389 4 6 -0.000117949 -0.000331890 0.000049455 5 6 0.000140076 0.000051521 -0.000059834 6 1 -0.000068628 0.000001255 0.000058891 7 1 -0.000042117 -0.000034621 0.000064866 8 1 0.000034187 0.000015462 0.000023051 9 8 0.000162381 0.000408278 -0.000553344 10 1 -0.000061337 -0.000147117 0.000494371 11 1 -0.000169975 0.000069555 -0.000031276 12 6 0.000114863 -0.000045334 -0.000146830 13 1 -0.000052478 -0.000050806 -0.000056978 14 1 -0.000031632 -0.000005342 0.000022329 15 1 0.000021576 -0.000008581 -0.000023851 16 6 -0.000006275 -0.000095224 -0.000206386 17 1 -0.000025919 -0.000016628 0.000020406 18 1 -0.000057792 0.000030372 -0.000001686 19 1 0.000062339 0.000000369 0.000013763 20 8 0.000007175 -0.000299828 -0.000240740 21 1 -0.000060773 0.000110720 0.000227546 22 1 0.000019733 0.000021180 0.000024230 23 1 0.000001385 -0.000040032 -0.000002842 24 1 0.000001207 0.000028670 0.000014657 25 1 -0.000029715 0.000019373 -0.000041655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553344 RMS 0.000141850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504131 RMS 0.000074871 Search for a local minimum. Step number 8 out of a maximum of 138 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 5 6 7 8 DE= -2.92D-05 DEPred=-2.83D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 2.4000D+00 2.4582D-01 Trust test= 1.03D+00 RLast= 8.19D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00135 0.00226 0.00237 0.00253 0.00263 Eigenvalues --- 0.00273 0.00363 0.00490 0.03886 0.04127 Eigenvalues --- 0.04612 0.04667 0.05025 0.05221 0.05304 Eigenvalues --- 0.05328 0.05401 0.05464 0.05497 0.05523 Eigenvalues --- 0.05602 0.05671 0.06020 0.07529 0.07760 Eigenvalues --- 0.14117 0.15049 0.15144 0.15732 0.15928 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16038 0.16077 0.16131 0.16291 Eigenvalues --- 0.16572 0.18277 0.18382 0.20512 0.24046 Eigenvalues --- 0.27718 0.28511 0.28570 0.28688 0.29003 Eigenvalues --- 0.31819 0.33257 0.34040 0.34688 0.34790 Eigenvalues --- 0.34805 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.34847 0.34951 Eigenvalues --- 0.35466 0.37385 0.40014 0.50761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.12936671D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03663 0.02303 0.03620 -0.08888 -0.00698 Iteration 1 RMS(Cart)= 0.01122229 RMS(Int)= 0.00012641 Iteration 2 RMS(Cart)= 0.00013995 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88579 -0.00003 -0.00001 -0.00014 -0.00014 2.88564 R2 2.06694 -0.00003 -0.00004 -0.00002 -0.00005 2.06688 R3 2.06727 -0.00002 0.00003 -0.00011 -0.00007 2.06720 R4 2.06789 0.00004 0.00002 -0.00002 0.00000 2.06788 R5 2.95362 -0.00011 0.00020 -0.00026 -0.00006 2.95356 R6 2.71162 0.00017 -0.00048 0.00172 0.00123 2.71285 R7 2.08207 0.00001 -0.00004 -0.00023 -0.00027 2.08180 R8 2.94917 0.00004 0.00010 -0.00066 -0.00056 2.94861 R9 2.91393 0.00017 0.00000 0.00043 0.00043 2.91437 R10 2.91553 -0.00001 0.00018 -0.00002 0.00016 2.91569 R11 2.89941 0.00005 0.00022 0.00076 0.00099 2.90039 R12 2.70648 0.00009 -0.00058 0.00114 0.00055 2.70703 R13 2.08373 -0.00001 -0.00001 -0.00039 -0.00039 2.08333 R14 2.07432 0.00005 -0.00001 -0.00018 -0.00019 2.07413 R15 2.06776 -0.00006 -0.00016 -0.00017 -0.00033 2.06743 R16 2.07197 -0.00003 0.00020 -0.00010 0.00010 2.07207 R17 1.83064 0.00050 -0.00031 0.00128 0.00097 1.83160 R18 2.06487 -0.00006 -0.00005 -0.00006 -0.00011 2.06476 R19 2.07011 0.00002 0.00005 0.00001 0.00006 2.07017 R20 2.06887 0.00002 0.00000 0.00003 0.00003 2.06890 R21 2.06586 -0.00002 -0.00001 -0.00016 -0.00018 2.06568 R22 2.06864 -0.00001 0.00002 -0.00004 -0.00002 2.06862 R23 2.07334 -0.00003 -0.00001 -0.00022 -0.00024 2.07310 R24 1.82975 0.00025 -0.00041 0.00079 0.00039 1.83014 A1 1.95019 0.00003 -0.00022 0.00052 0.00030 1.95050 A2 1.93774 -0.00004 -0.00033 -0.00053 -0.00086 1.93688 A3 1.90299 0.00006 0.00046 0.00006 0.00051 1.90351 A4 1.89869 -0.00002 -0.00005 -0.00004 -0.00009 1.89860 A5 1.89176 -0.00003 0.00011 -0.00013 -0.00002 1.89174 A6 1.88063 -0.00001 0.00006 0.00011 0.00017 1.88079 A7 2.00514 0.00002 -0.00049 0.00085 0.00036 2.00550 A8 1.83491 -0.00005 0.00007 -0.00071 -0.00064 1.83428 A9 1.87553 0.00001 0.00039 0.00051 0.00090 1.87643 A10 1.96075 0.00000 0.00008 -0.00122 -0.00114 1.95961 A11 1.87751 -0.00001 0.00002 0.00050 0.00052 1.87803 A12 1.90700 0.00003 -0.00004 0.00010 0.00006 1.90706 A13 1.90889 -0.00009 -0.00047 -0.00048 -0.00094 1.90795 A14 1.92877 0.00002 -0.00031 0.00012 -0.00018 1.92858 A15 1.91460 -0.00002 -0.00019 -0.00012 -0.00032 1.91428 A16 1.87733 0.00008 0.00042 0.00063 0.00105 1.87838 A17 1.91490 0.00009 0.00007 0.00114 0.00120 1.91611 A18 1.91898 -0.00008 0.00049 -0.00126 -0.00077 1.91821 A19 2.02522 0.00011 -0.00029 0.00125 0.00097 2.02618 A20 1.86745 0.00000 -0.00027 -0.00065 -0.00092 1.86653 A21 1.86704 -0.00005 -0.00023 -0.00013 -0.00037 1.86667 A22 1.91059 -0.00014 -0.00039 -0.00135 -0.00174 1.90885 A23 1.89461 -0.00006 0.00010 -0.00037 -0.00027 1.89434 A24 1.89520 0.00015 0.00119 0.00136 0.00255 1.89775 A25 1.91547 0.00006 0.00014 -0.00057 -0.00043 1.91503 A26 1.94050 0.00007 -0.00042 0.00057 0.00015 1.94065 A27 1.96918 -0.00001 0.00022 -0.00016 0.00007 1.96925 A28 1.87974 -0.00004 -0.00049 0.00006 -0.00044 1.87930 A29 1.86608 -0.00005 0.00013 0.00010 0.00023 1.86631 A30 1.88929 -0.00003 0.00040 0.00000 0.00040 1.88970 A31 1.87800 -0.00014 -0.00072 -0.00109 -0.00181 1.87620 A32 1.92522 0.00007 0.00006 -0.00045 -0.00039 1.92484 A33 1.92902 -0.00005 -0.00019 -0.00009 -0.00028 1.92874 A34 1.94076 0.00002 0.00000 0.00040 0.00040 1.94115 A35 1.89626 -0.00002 0.00006 -0.00005 0.00001 1.89627 A36 1.88634 -0.00004 0.00004 0.00013 0.00017 1.88651 A37 1.88486 0.00001 0.00004 0.00007 0.00010 1.88496 A38 1.92314 -0.00004 0.00056 -0.00062 -0.00006 1.92308 A39 1.93803 0.00001 -0.00014 0.00002 -0.00011 1.93792 A40 1.95604 0.00005 -0.00017 0.00028 0.00011 1.95615 A41 1.88286 0.00004 -0.00022 0.00074 0.00052 1.88339 A42 1.88535 -0.00002 -0.00006 -0.00061 -0.00067 1.88469 A43 1.87582 -0.00003 0.00001 0.00021 0.00022 1.87604 A44 1.89025 -0.00007 -0.00029 -0.00067 -0.00096 1.88930 D1 -0.99613 0.00001 0.00175 0.00138 0.00313 -0.99300 D2 3.12239 0.00004 0.00191 0.00292 0.00483 3.12722 D3 1.09229 0.00002 0.00175 0.00291 0.00466 1.09695 D4 1.12700 -0.00002 0.00129 0.00133 0.00262 1.12962 D5 -1.03766 0.00001 0.00145 0.00286 0.00432 -1.03334 D6 -3.06777 -0.00001 0.00129 0.00286 0.00415 -3.06362 D7 -3.08686 -0.00001 0.00145 0.00117 0.00263 -3.08424 D8 1.03166 0.00001 0.00161 0.00271 0.00432 1.03598 D9 -0.99844 -0.00001 0.00145 0.00270 0.00415 -0.99429 D10 -3.04441 0.00001 0.00416 -0.00248 0.00167 -3.04274 D11 -0.98088 0.00007 0.00420 -0.00193 0.00227 -0.97861 D12 1.13778 -0.00004 0.00448 -0.00351 0.00098 1.13876 D13 -0.94794 -0.00004 0.00395 -0.00374 0.00021 -0.94773 D14 1.11560 0.00001 0.00399 -0.00319 0.00081 1.11641 D15 -3.04893 -0.00009 0.00428 -0.00476 -0.00048 -3.04942 D16 1.15145 -0.00001 0.00395 -0.00402 -0.00007 1.15138 D17 -3.06820 0.00005 0.00400 -0.00347 0.00053 -3.06767 D18 -0.94954 -0.00006 0.00428 -0.00505 -0.00076 -0.95031 D19 -2.86663 0.00002 0.00183 0.01293 0.01476 -2.85187 D20 1.22400 0.00003 0.00234 0.01312 0.01547 1.23947 D21 -0.85824 0.00002 0.00230 0.01320 0.01550 -0.84274 D22 -0.98067 0.00002 0.00447 0.01271 0.01717 -0.96350 D23 -3.11858 0.00013 0.00537 0.01413 0.01950 -3.09909 D24 1.13623 -0.00002 0.00423 0.01295 0.01718 1.15341 D25 -3.07604 0.00000 0.00485 0.01246 0.01731 -3.05873 D26 1.06923 0.00011 0.00576 0.01388 0.01964 1.08887 D27 -0.95914 -0.00004 0.00462 0.01270 0.01732 -0.94182 D28 1.12014 0.00000 0.00398 0.01296 0.01694 1.13708 D29 -1.01778 0.00011 0.00488 0.01438 0.01926 -0.99852 D30 -3.04615 -0.00005 0.00374 0.01320 0.01694 -3.02921 D31 -2.99620 0.00000 -0.00077 0.00430 0.00353 -2.99267 D32 -0.89882 -0.00001 -0.00078 0.00389 0.00311 -0.89571 D33 1.19441 -0.00001 -0.00086 0.00417 0.00331 1.19772 D34 -0.91348 -0.00005 -0.00126 0.00417 0.00292 -0.91056 D35 1.18390 -0.00006 -0.00127 0.00376 0.00249 1.18640 D36 -3.00605 -0.00006 -0.00135 0.00405 0.00270 -3.00336 D37 1.17093 0.00007 -0.00065 0.00520 0.00455 1.17548 D38 -3.01488 0.00006 -0.00066 0.00479 0.00413 -3.01074 D39 -0.92165 0.00006 -0.00074 0.00507 0.00433 -0.91731 D40 2.96822 -0.00001 0.00049 0.01328 0.01377 2.98199 D41 -1.22985 0.00002 0.00049 0.01381 0.01431 -1.21554 D42 0.86826 0.00002 0.00029 0.01429 0.01458 0.88284 D43 0.87088 0.00006 0.00115 0.01323 0.01438 0.88526 D44 2.95600 0.00008 0.00115 0.01377 0.01492 2.97092 D45 -1.22908 0.00008 0.00095 0.01424 0.01519 -1.21389 D46 -1.19044 -0.00005 0.00030 0.01254 0.01283 -1.17760 D47 0.89468 -0.00003 0.00030 0.01307 0.01337 0.90805 D48 2.99278 -0.00003 0.00010 0.01354 0.01365 3.00643 D49 -3.11242 -0.00004 0.00161 -0.00554 -0.00393 -3.11635 D50 -1.03459 -0.00001 0.00082 -0.00548 -0.00466 -1.03925 D51 1.09182 -0.00001 0.00120 -0.00517 -0.00397 1.08785 D52 -0.99739 -0.00007 0.00076 -0.00658 -0.00582 -1.00321 D53 1.08043 -0.00004 -0.00003 -0.00652 -0.00655 1.07388 D54 -3.07635 -0.00004 0.00035 -0.00621 -0.00586 -3.08221 D55 1.06865 0.00000 0.00203 -0.00593 -0.00390 1.06475 D56 -3.13671 0.00003 0.00124 -0.00587 -0.00463 -3.14134 D57 -1.01030 0.00003 0.00162 -0.00556 -0.00394 -1.01424 D58 -3.05740 0.00007 0.03051 0.00527 0.03578 -3.02162 D59 1.01788 0.00002 0.03129 0.00502 0.03630 1.05418 D60 -1.04780 0.00008 0.03069 0.00545 0.03614 -1.01166 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.050652 0.001800 NO RMS Displacement 0.011232 0.001200 NO Predicted change in Energy=-9.913308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103794 -0.129524 -0.021220 2 6 0 0.035644 0.033626 1.490640 3 6 0 1.507104 0.060208 2.016885 4 6 0 1.496955 0.085603 3.576980 5 6 0 0.692223 1.218604 4.228434 6 1 0 0.776967 1.152517 5.320742 7 1 0 1.071748 2.198656 3.924495 8 1 0 -0.376609 1.174122 3.987788 9 8 0 2.862470 0.167477 4.002087 10 1 0 2.873546 0.073311 4.966681 11 1 0 1.079189 -0.878244 3.911454 12 6 0 2.261589 -1.210363 1.575484 13 1 0 3.235976 -1.262336 2.067108 14 1 0 1.689072 -2.107005 1.836910 15 1 0 2.426117 -1.217639 0.493129 16 6 0 2.228804 1.313307 1.478843 17 1 0 3.200186 1.427815 1.966898 18 1 0 2.400939 1.235005 0.400636 19 1 0 1.651236 2.229242 1.654836 20 8 0 -0.724702 -1.045460 2.054851 21 1 0 -0.889997 -0.844673 2.987746 22 1 0 -0.433789 0.991631 1.765362 23 1 0 0.429534 0.655705 -0.564600 24 1 0 0.275195 -1.102717 -0.346659 25 1 0 -1.163201 -0.076926 -0.290168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527017 0.000000 3 C 2.604777 1.562957 0.000000 4 C 3.944074 2.547733 1.560335 0.000000 5 C 4.528870 3.054634 2.626188 1.534822 0.000000 6 H 5.563806 4.058468 3.555519 2.167348 1.097582 7 H 4.729798 3.418262 2.898529 2.183245 1.094038 8 H 4.224460 2.776046 2.945104 2.205420 1.096490 9 O 5.007388 3.783679 2.406149 1.432498 2.421998 10 H 5.812475 4.487552 3.250944 1.956125 2.571940 11 H 4.174441 2.789415 2.157127 1.102453 2.155688 12 C 3.051674 2.551379 1.542217 2.504032 3.924402 13 H 4.098591 3.500565 2.177302 2.668491 4.158975 14 H 3.252299 2.726908 2.182273 2.805759 4.215776 15 H 2.801606 2.876638 2.190732 3.474466 4.784785 16 C 3.126175 2.539227 1.542918 2.538708 3.151238 17 H 4.158631 3.490689 2.177011 2.700906 3.383518 18 H 2.883330 2.868107 2.188915 3.496781 4.191899 19 H 3.384239 2.730902 2.203761 2.883336 2.926517 20 O 2.352559 1.435578 2.490963 2.920948 3.443563 21 H 3.191148 1.967116 2.739976 2.628716 2.880944 22 H 2.134892 1.101642 2.167459 2.798324 2.717747 23 H 1.093748 2.183149 2.860041 4.314752 4.833119 24 H 1.093914 2.173551 2.907977 4.277820 5.147225 25 H 1.094277 2.149588 3.531547 4.696560 5.053589 6 7 8 9 10 6 H 0.000000 7 H 1.769410 0.000000 8 H 1.762944 1.775222 0.000000 9 O 2.656780 2.708948 3.391927 0.000000 10 H 2.384468 2.974848 3.568407 0.969243 0.000000 11 H 2.490265 3.076937 2.517415 2.069260 2.288816 12 C 4.670574 4.307549 4.297099 2.854452 3.677299 13 H 4.739659 4.484666 4.761943 2.434751 3.212916 14 H 4.857315 4.824709 4.433859 3.352330 3.994023 15 H 5.625227 5.027888 5.078231 3.797596 4.677543 16 C 4.110216 2.846724 3.619717 2.842749 3.757433 17 H 4.146812 2.992763 4.116044 2.417539 3.307578 18 H 5.181847 3.887539 4.537195 3.784584 4.735152 19 H 3.919509 2.342668 3.266205 3.350754 4.136472 20 O 4.213331 4.152961 2.963774 4.258021 4.762121 21 H 3.494339 3.740025 2.310667 4.016757 4.350073 22 H 3.759328 2.895757 2.230639 4.067861 4.693637 23 H 5.916484 4.790105 4.652188 5.197324 6.075150 24 H 6.120236 5.456768 4.939258 5.217181 6.030427 25 H 6.062846 5.285513 4.526008 5.889755 6.629658 11 12 13 14 15 11 H 0.000000 12 C 2.639153 0.000000 13 H 2.863716 1.092623 0.000000 14 H 2.487075 1.095485 1.777462 0.000000 15 H 3.689763 1.094813 1.770672 1.771992 0.000000 16 C 3.470174 2.525732 2.827434 3.481100 2.723279 17 H 3.687525 2.827393 2.692254 3.846468 3.125636 18 H 4.305658 2.716525 3.116268 3.706571 2.454516 19 H 3.882787 3.494239 3.856486 4.340233 3.719004 20 O 2.594023 3.029012 3.966630 2.645880 3.520835 21 H 2.175329 3.472852 4.248019 3.093461 4.166392 22 H 3.223546 3.485670 4.317244 3.756755 3.831254 23 H 4.775993 3.379141 4.298940 3.871208 2.935055 24 H 4.339162 2.766222 3.823346 2.788480 2.311907 25 H 4.829498 4.061345 5.129786 4.096479 3.846814 16 17 18 19 20 16 C 0.000000 17 H 1.093112 0.000000 18 H 1.094665 1.768940 0.000000 19 H 1.097039 1.771698 1.767365 0.000000 20 O 3.823449 4.639996 4.207918 4.065558 0.000000 21 H 4.081737 4.789147 4.674233 4.205171 0.968468 22 H 2.697215 3.665603 3.155533 2.427185 2.078022 23 H 2.800977 3.831599 2.270178 2.982360 3.329826 24 H 3.603639 4.506852 3.246872 4.123278 2.601984 25 H 4.070362 5.137873 3.860242 4.125834 2.574772 21 22 23 24 25 21 H 0.000000 22 H 2.252634 0.000000 23 H 4.075715 2.507368 0.000000 24 H 3.541541 3.057709 1.778585 0.000000 25 H 3.377690 2.428798 1.774504 1.767603 0.000000 Stoichiometry C7H16O2 Framework group C1[X(C7H16O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.576587 -0.159831 0.446868 2 6 0 1.224506 0.521315 0.247623 3 6 0 0.023623 -0.453065 0.021131 4 6 0 -1.257287 0.374449 -0.309226 5 6 0 -1.647859 1.450743 0.712890 6 1 0 -2.572081 1.948283 0.392028 7 1 0 -1.831489 1.012289 1.698263 8 1 0 -0.885683 2.231612 0.820700 9 8 0 -2.333604 -0.560382 -0.449523 10 1 0 -3.108085 -0.068384 -0.761853 11 1 0 -1.082796 0.862152 -1.282418 12 6 0 0.301059 -1.382646 -1.177759 13 1 0 -0.594833 -1.955935 -1.427846 14 1 0 0.599494 -0.798633 -2.055228 15 1 0 1.105600 -2.090229 -0.952689 16 6 0 -0.211119 -1.293075 1.293875 17 1 0 -1.142664 -1.858267 1.206271 18 1 0 0.603200 -2.008115 1.448457 19 1 0 -0.276987 -0.668858 2.193602 20 8 0 1.415851 1.415656 -0.858916 21 1 0 0.687683 2.054163 -0.862217 22 1 0 1.011439 1.107193 1.155898 23 1 0 2.556668 -0.863266 1.284165 24 1 0 2.881807 -0.696050 -0.456435 25 1 0 3.333691 0.602510 0.654403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1483152 1.2275116 1.0732838 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 527.2774887929 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 167 RedAO= T EigKep= 2.69D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/scratch/webmo-13362/385178/Gau-23322.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000794 -0.000147 0.000258 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -426.809313615 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000394 0.000088007 0.000039670 2 6 0.000109542 -0.000083910 -0.000137391 3 6 -0.000312996 0.000129049 -0.000119804 4 6 0.000099428 0.000096825 -0.000126986 5 6 0.000158839 -0.000217113 -0.000048323 6 1 -0.000025862 -0.000004714 0.000063749 7 1 -0.000031635 0.000047238 -0.000075628 8 1 0.000008829 0.000096619 0.000118351 9 8 -0.000053983 -0.000137691 0.000215252 10 1 0.000122130 -0.000007870 0.000028308 11 1 -0.000096263 0.000032283 -0.000017349 12 6 -0.000074985 0.000025084 0.000042711 13 1 0.000070845 -0.000018050 -0.000000680 14 1 -0.000025500 -0.000005652 -0.000004768 15 1 0.000054604 0.000012655 0.000001726 16 6 -0.000000478 -0.000126314 -0.000012351 17 1 -0.000026719 0.000017522 0.000005210 18 1 -0.000028734 0.000011205 0.000027930 19 1 -0.000016201 0.000070813 0.000031646 20 8 0.000056684 0.000007059 0.000022072 21 1 0.000009367 0.000003220 0.000077930 22 1 0.000048459 0.000003596 -0.000043119 23 1 -0.000023905 -0.000036254 -0.000027299 24 1 0.000007102 -0.000000010 -0.000036675 25 1 -0.000028173 -0.000003597 -0.000024181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312996 RMS 0.000080001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217329 RMS 0.000059662 Search for a local minimum. Step number 9 out of a maximum of 138 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 5 6 7 8 9 DE= -4.02D-06 DEPred=-9.91D-06 R= 4.05D-01 Trust test= 4.05D-01 RLast= 9.90D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00100 0.00222 0.00237 0.00254 0.00263 Eigenvalues --- 0.00359 0.00477 0.00551 0.03823 0.04127 Eigenvalues --- 0.04617 0.04693 0.05027 0.05219 0.05301 Eigenvalues --- 0.05330 0.05412 0.05466 0.05517 0.05525 Eigenvalues --- 0.05606 0.05665 0.06059 0.07532 0.07775 Eigenvalues --- 0.14318 0.15042 0.15208 0.15602 0.15912 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16020 0.16056 0.16098 0.16129 0.16475 Eigenvalues --- 0.16602 0.18346 0.18630 0.20621 0.23465 Eigenvalues --- 0.27761 0.28519 0.28578 0.28727 0.29090 Eigenvalues --- 0.31782 0.33284 0.34220 0.34702 0.34788 Eigenvalues --- 0.34803 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34844 0.34897 0.34972 Eigenvalues --- 0.35614 0.37364 0.40023 0.49405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.57944382D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.47303 0.59994 -0.04633 0.01289 -0.03952 Iteration 1 RMS(Cart)= 0.00677019 RMS(Int)= 0.00001562 Iteration 2 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88564 0.00005 0.00002 -0.00006 -0.00004 2.88560 R2 2.06688 -0.00003 0.00003 -0.00004 -0.00001 2.06688 R3 2.06720 0.00002 0.00006 -0.00001 0.00006 2.06725 R4 2.06788 0.00003 0.00000 0.00006 0.00005 2.06794 R5 2.95356 -0.00014 0.00008 -0.00040 -0.00033 2.95323 R6 2.71285 0.00000 -0.00077 0.00063 -0.00014 2.71271 R7 2.08180 -0.00003 0.00010 -0.00009 0.00002 2.08182 R8 2.94861 0.00015 0.00018 0.00007 0.00025 2.94885 R9 2.91437 -0.00001 -0.00024 0.00033 0.00009 2.91445 R10 2.91569 -0.00007 -0.00001 -0.00012 -0.00013 2.91557 R11 2.90039 -0.00007 -0.00036 0.00018 -0.00017 2.90022 R12 2.70703 0.00013 -0.00054 0.00056 0.00002 2.70705 R13 2.08333 0.00000 0.00018 -0.00014 0.00004 2.08337 R14 2.07413 0.00006 0.00006 0.00006 0.00011 2.07424 R15 2.06743 0.00005 0.00011 -0.00004 0.00007 2.06750 R16 2.07207 -0.00003 0.00004 -0.00005 -0.00001 2.07206 R17 1.83160 0.00003 -0.00076 0.00053 -0.00023 1.83137 R18 2.06476 0.00007 0.00005 0.00001 0.00005 2.06481 R19 2.07017 0.00001 -0.00001 0.00005 0.00004 2.07020 R20 2.06890 0.00000 0.00000 0.00005 0.00005 2.06895 R21 2.06568 -0.00002 0.00008 -0.00011 -0.00003 2.06565 R22 2.06862 -0.00003 0.00002 -0.00004 -0.00002 2.06860 R23 2.07310 0.00008 0.00011 0.00002 0.00013 2.07323 R24 1.83014 0.00007 -0.00048 0.00023 -0.00025 1.82989 A1 1.95050 0.00006 -0.00019 0.00047 0.00029 1.95078 A2 1.93688 0.00002 0.00026 -0.00028 -0.00002 1.93686 A3 1.90351 0.00002 -0.00014 0.00019 0.00006 1.90356 A4 1.89860 -0.00005 0.00005 -0.00024 -0.00019 1.89841 A5 1.89174 -0.00003 0.00004 -0.00010 -0.00005 1.89169 A6 1.88079 -0.00002 -0.00004 -0.00007 -0.00010 1.88069 A7 2.00550 0.00012 -0.00033 0.00063 0.00030 2.00580 A8 1.83428 0.00006 0.00028 -0.00031 -0.00003 1.83425 A9 1.87643 -0.00005 -0.00020 0.00029 0.00009 1.87653 A10 1.95961 -0.00016 0.00049 -0.00083 -0.00033 1.95928 A11 1.87803 -0.00001 -0.00017 0.00014 -0.00003 1.87800 A12 1.90706 0.00004 -0.00011 0.00011 0.00001 1.90707 A13 1.90795 0.00010 0.00024 -0.00004 0.00020 1.90815 A14 1.92858 -0.00004 -0.00002 -0.00030 -0.00032 1.92826 A15 1.91428 -0.00002 0.00020 -0.00020 0.00000 1.91428 A16 1.87838 -0.00009 -0.00039 0.00022 -0.00016 1.87822 A17 1.91611 -0.00001 -0.00062 0.00085 0.00023 1.91633 A18 1.91821 0.00006 0.00057 -0.00051 0.00006 1.91827 A19 2.02618 0.00010 -0.00048 0.00088 0.00040 2.02658 A20 1.86653 0.00008 0.00016 0.00036 0.00052 1.86705 A21 1.86667 -0.00006 0.00014 -0.00040 -0.00027 1.86641 A22 1.90885 -0.00011 0.00071 -0.00082 -0.00010 1.90874 A23 1.89434 -0.00001 0.00029 -0.00064 -0.00036 1.89398 A24 1.89775 -0.00001 -0.00089 0.00067 -0.00023 1.89752 A25 1.91503 0.00001 0.00016 -0.00009 0.00007 1.91511 A26 1.94065 -0.00003 -0.00025 0.00025 0.00000 1.94066 A27 1.96925 0.00019 0.00006 0.00045 0.00051 1.96975 A28 1.87930 0.00002 0.00002 0.00009 0.00011 1.87941 A29 1.86631 -0.00010 0.00002 -0.00043 -0.00041 1.86590 A30 1.88970 -0.00009 0.00000 -0.00031 -0.00031 1.88938 A31 1.87620 0.00022 0.00047 -0.00007 0.00039 1.87659 A32 1.92484 0.00002 0.00013 0.00000 0.00013 1.92496 A33 1.92874 -0.00001 0.00011 -0.00008 0.00003 1.92876 A34 1.94115 0.00002 -0.00020 0.00024 0.00004 1.94120 A35 1.89627 0.00000 0.00004 -0.00004 0.00000 1.89627 A36 1.88651 -0.00004 -0.00001 -0.00021 -0.00023 1.88628 A37 1.88496 0.00001 -0.00006 0.00008 0.00002 1.88498 A38 1.92308 0.00002 0.00021 -0.00020 0.00001 1.92309 A39 1.93792 0.00000 -0.00001 0.00005 0.00004 1.93796 A40 1.95615 0.00001 -0.00010 0.00020 0.00010 1.95624 A41 1.88339 0.00001 -0.00032 0.00047 0.00014 1.88353 A42 1.88469 -0.00003 0.00027 -0.00047 -0.00021 1.88448 A43 1.87604 0.00000 -0.00006 -0.00003 -0.00009 1.87595 A44 1.88930 0.00001 0.00030 -0.00041 -0.00010 1.88919 D1 -0.99300 -0.00004 -0.00127 0.00015 -0.00112 -0.99412 D2 3.12722 0.00005 -0.00191 0.00104 -0.00087 3.12636 D3 1.09695 -0.00001 -0.00183 0.00093 -0.00090 1.09604 D4 1.12962 -0.00004 -0.00115 -0.00002 -0.00117 1.12845 D5 -1.03334 0.00004 -0.00179 0.00086 -0.00092 -1.03426 D6 -3.06362 -0.00001 -0.00171 0.00075 -0.00096 -3.06457 D7 -3.08424 -0.00005 -0.00112 -0.00015 -0.00127 -3.08551 D8 1.03598 0.00003 -0.00176 0.00074 -0.00102 1.03496 D9 -0.99429 -0.00002 -0.00168 0.00063 -0.00106 -0.99535 D10 -3.04274 0.00005 0.00195 0.00251 0.00445 -3.03829 D11 -0.97861 -0.00002 0.00161 0.00258 0.00418 -0.97442 D12 1.13876 0.00001 0.00243 0.00162 0.00405 1.14281 D13 -0.94773 0.00009 0.00247 0.00192 0.00438 -0.94334 D14 1.11641 0.00002 0.00212 0.00199 0.00411 1.12052 D15 -3.04942 0.00005 0.00295 0.00103 0.00398 -3.04544 D16 1.15138 0.00004 0.00252 0.00165 0.00417 1.15555 D17 -3.06767 -0.00003 0.00218 0.00172 0.00390 -3.06377 D18 -0.95031 0.00000 0.00301 0.00076 0.00376 -0.94654 D19 -2.85187 0.00001 -0.00657 0.00571 -0.00086 -2.85274 D20 1.23947 -0.00007 -0.00667 0.00566 -0.00101 1.23845 D21 -0.84274 0.00001 -0.00670 0.00593 -0.00077 -0.84351 D22 -0.96350 -0.00011 -0.00689 -0.00367 -0.01056 -0.97406 D23 -3.09909 -0.00010 -0.00762 -0.00348 -0.01110 -3.11019 D24 1.15341 -0.00009 -0.00673 -0.00423 -0.01096 1.14244 D25 -3.05873 -0.00007 -0.00677 -0.00342 -0.01019 -3.06892 D26 1.08887 -0.00005 -0.00750 -0.00323 -0.01073 1.07814 D27 -0.94182 -0.00005 -0.00661 -0.00398 -0.01059 -0.95242 D28 1.13708 -0.00007 -0.00687 -0.00343 -0.01030 1.12678 D29 -0.99852 -0.00006 -0.00760 -0.00323 -0.01083 -1.00935 D30 -3.02921 -0.00006 -0.00671 -0.00399 -0.01070 -3.03990 D31 -2.99267 -0.00002 -0.00206 0.00296 0.00090 -2.99177 D32 -0.89571 -0.00001 -0.00186 0.00287 0.00100 -0.89471 D33 1.19772 0.00001 -0.00200 0.00308 0.00108 1.19879 D34 -0.91056 0.00002 -0.00202 0.00288 0.00086 -0.90970 D35 1.18640 0.00003 -0.00182 0.00278 0.00096 1.18736 D36 -3.00336 0.00005 -0.00196 0.00299 0.00103 -3.00232 D37 1.17548 -0.00001 -0.00267 0.00374 0.00107 1.17655 D38 -3.01074 0.00000 -0.00247 0.00365 0.00117 -3.00957 D39 -0.91731 0.00002 -0.00261 0.00385 0.00124 -0.91607 D40 2.98199 0.00003 -0.00606 0.00815 0.00209 2.98408 D41 -1.21554 0.00006 -0.00633 0.00863 0.00230 -1.21324 D42 0.88284 0.00005 -0.00648 0.00876 0.00228 0.88512 D43 0.88526 -0.00007 -0.00610 0.00781 0.00170 0.88697 D44 2.97092 -0.00005 -0.00637 0.00828 0.00191 2.97283 D45 -1.21389 -0.00005 -0.00652 0.00841 0.00189 -1.21200 D46 -1.17760 0.00001 -0.00559 0.00733 0.00173 -1.17587 D47 0.90805 0.00003 -0.00586 0.00780 0.00194 0.90999 D48 3.00643 0.00003 -0.00601 0.00793 0.00192 3.00835 D49 -3.11635 -0.00002 0.00292 -0.00085 0.00207 -3.11428 D50 -1.03925 -0.00001 0.00289 -0.00064 0.00225 -1.03700 D51 1.08785 -0.00002 0.00275 -0.00054 0.00221 1.09006 D52 -1.00321 0.00007 0.00335 -0.00039 0.00296 -1.00025 D53 1.07388 0.00009 0.00332 -0.00018 0.00314 1.07703 D54 -3.08221 0.00008 0.00318 -0.00008 0.00310 -3.07911 D55 1.06475 -0.00001 0.00285 -0.00043 0.00242 1.06717 D56 -3.14134 0.00001 0.00282 -0.00022 0.00260 -3.13874 D57 -1.01424 0.00000 0.00268 -0.00012 0.00256 -1.01168 D58 -3.02162 0.00005 -0.00616 0.00828 0.00211 -3.01951 D59 1.05418 -0.00006 -0.00613 0.00747 0.00134 1.05552 D60 -1.01166 0.00002 -0.00637 0.00833 0.00196 -1.00970 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.030729 0.001800 NO RMS Displacement 0.006771 0.001200 NO Predicted change in Energy=-5.551566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103143 -0.135485 -0.022530 2 6 0 0.034941 0.032151 1.488942 3 6 0 1.505637 0.061693 2.016649 4 6 0 1.494162 0.085032 3.576898 5 6 0 0.698171 1.223324 4.229650 6 1 0 0.783254 1.156005 5.321917 7 1 0 1.084399 2.200843 3.925865 8 1 0 -0.371246 1.187066 3.990245 9 8 0 2.859696 0.154551 4.004169 10 1 0 2.869042 0.057050 4.968328 11 1 0 1.067866 -0.875796 3.909359 12 6 0 2.263220 -1.206807 1.574439 13 1 0 3.236963 -1.257866 2.067493 14 1 0 1.691921 -2.104958 1.833424 15 1 0 2.429678 -1.212016 0.492341 16 6 0 2.224911 1.316923 1.480521 17 1 0 3.196428 1.432083 1.968116 18 1 0 2.396261 1.241078 0.402022 19 1 0 1.646113 2.231725 1.658780 20 8 0 -0.724516 -1.046187 2.055592 21 1 0 -0.890032 -0.843265 2.987847 22 1 0 -0.435796 0.990383 1.760660 23 1 0 0.428841 0.649196 -0.568005 24 1 0 0.278130 -1.108805 -0.345007 25 1 0 -1.162499 -0.085978 -0.292376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526995 0.000000 3 C 2.604861 1.562784 0.000000 4 C 3.944095 2.547878 1.560466 0.000000 5 C 4.535361 3.061087 2.626549 1.534730 0.000000 6 H 5.569269 4.063831 3.555862 2.167364 1.097642 7 H 4.739041 3.426833 2.898019 2.183195 1.094075 8 H 4.233601 2.784840 2.946902 2.205693 1.096486 9 O 5.007678 3.784256 2.406727 1.432507 2.421839 10 H 5.812023 4.487637 3.251355 1.956313 2.572649 11 H 4.168821 2.783832 2.157054 1.102474 2.155357 12 C 3.049215 2.550991 1.542262 2.504024 3.924928 13 H 4.096858 3.500259 2.177455 2.668152 4.156524 14 H 3.247406 2.726075 2.182350 2.806219 4.219822 15 H 2.799856 2.876792 2.190822 3.474480 4.785026 16 C 3.128656 2.539032 1.542852 2.538966 3.146014 17 H 4.160181 3.490619 2.176947 2.701932 3.376300 18 H 2.884820 2.866833 2.188876 3.497151 4.187428 19 H 3.389747 2.731821 2.203824 2.882803 2.919732 20 O 2.352461 1.435507 2.490481 2.918314 3.449818 21 H 3.191005 1.966887 2.738869 2.625471 2.887084 22 H 2.134948 1.101651 2.167293 2.800557 2.726913 23 H 1.093744 2.183331 2.860959 4.316643 4.839386 24 H 1.093943 2.173542 2.907620 4.276133 5.151965 25 H 1.094306 2.149630 3.531622 4.696634 5.062123 6 7 8 9 10 6 H 0.000000 7 H 1.769558 0.000000 8 H 1.762721 1.775047 0.000000 9 O 2.655368 2.710188 3.391941 0.000000 10 H 2.383955 2.977839 3.568340 0.969121 0.000000 11 H 2.490891 3.076728 2.516542 2.069120 2.288199 12 C 4.670843 4.304753 4.301994 2.848274 3.671898 13 H 4.736955 4.477694 4.763805 2.426513 3.206121 14 H 4.860982 4.825694 4.443642 3.343832 3.985915 15 H 5.625215 5.024586 5.082922 3.792803 4.673118 16 C 4.106166 2.839329 3.613254 2.850063 3.763905 17 H 4.140968 2.980678 4.108203 2.427136 3.316499 18 H 5.178262 3.880670 4.531815 3.790881 4.740949 19 H 3.914112 2.335840 3.255269 3.359804 4.144620 20 O 4.218045 4.160926 2.975752 4.252681 4.755505 21 H 3.499264 3.747646 2.322968 4.011110 4.343215 22 H 3.767766 2.909350 2.239173 4.073354 4.699170 23 H 5.922301 4.799191 4.659086 5.201779 6.079162 24 H 6.123605 5.462983 4.948446 5.213049 6.025245 25 H 6.070319 5.298270 4.537352 5.890349 6.629389 11 12 13 14 15 11 H 0.000000 12 C 2.643916 0.000000 13 H 2.871138 1.092651 0.000000 14 H 2.491945 1.095505 1.777501 0.000000 15 H 3.693723 1.094839 1.770569 1.772043 0.000000 16 C 3.470738 2.525768 2.828131 3.481076 2.722859 17 H 3.691274 2.826587 2.692089 3.846081 3.123631 18 H 4.306646 2.717426 3.118541 3.706881 2.454984 19 H 3.880227 3.494486 3.856824 4.340440 3.719395 20 O 2.584206 3.030491 3.967149 2.647551 3.524230 21 H 2.164165 3.474606 4.248652 3.096942 4.169413 22 H 3.218778 3.485256 4.317167 3.756809 3.830162 23 H 4.772918 3.376353 4.297474 3.866212 2.931176 24 H 4.333313 2.763053 3.820611 2.781490 2.311053 25 H 4.822128 4.059164 5.128116 4.091824 3.845450 16 17 18 19 20 16 C 0.000000 17 H 1.093095 0.000000 18 H 1.094656 1.769011 0.000000 19 H 1.097107 1.771607 1.767354 0.000000 20 O 3.822842 4.639319 4.207746 4.064732 0.000000 21 H 4.079377 4.787088 4.672333 4.201668 0.968335 22 H 2.695268 3.664859 3.151078 2.426037 2.077971 23 H 2.805029 3.834626 2.272007 2.990773 3.329838 24 H 3.606476 4.508116 3.250613 4.128641 2.602324 25 H 4.072573 5.139512 3.861093 4.131230 2.574254 21 22 23 24 25 21 H 0.000000 22 H 2.252683 0.000000 23 H 4.075654 2.507327 0.000000 24 H 3.541614 3.057796 1.778485 0.000000 25 H 3.377512 2.429323 1.774491 1.767585 0.000000 Stoichiometry C7H16O2 Framework group C1[X(C7H16O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578873 -0.157474 0.441710 2 6 0 1.225685 0.522673 0.246789 3 6 0 0.024651 -0.452109 0.024052 4 6 0 -1.256499 0.374362 -0.308595 5 6 0 -1.655242 1.444438 0.716753 6 1 0 -2.580119 1.939984 0.394488 7 1 0 -1.840959 1.000824 1.699462 8 1 0 -0.896880 2.228031 0.831435 9 8 0 -2.330294 -0.561603 -0.460282 10 1 0 -3.103519 -0.069913 -0.775814 11 1 0 -1.077636 0.867827 -1.278105 12 6 0 0.301701 -1.385282 -1.172194 13 1 0 -0.594478 -1.958759 -1.420939 14 1 0 0.600793 -0.803969 -2.051257 15 1 0 1.105627 -2.092909 -0.944951 16 6 0 -0.209363 -1.288205 1.299423 17 1 0 -1.139952 -1.855161 1.213272 18 1 0 0.606094 -2.001293 1.456928 19 1 0 -0.276864 -0.661130 2.197124 20 8 0 1.412792 1.416893 -0.860478 21 1 0 0.683815 2.054281 -0.861904 22 1 0 1.015082 1.108570 1.155638 23 1 0 2.562748 -0.860194 1.279684 24 1 0 2.881062 -0.694425 -0.462213 25 1 0 3.336372 0.605500 0.645598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487483 1.2263302 1.0735791 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 527.2525113450 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 167 RedAO= T EigKep= 2.69D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/scratch/webmo-13362/385178/Gau-23322.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000385 0.000097 -0.000710 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -426.809317814 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007663 0.000058398 -0.000008787 2 6 0.000028991 -0.000016256 0.000001374 3 6 -0.000135567 0.000085394 -0.000034747 4 6 0.000048438 -0.000063564 -0.000035131 5 6 0.000105005 -0.000097289 -0.000077073 6 1 -0.000010330 -0.000014359 0.000018112 7 1 -0.000017987 0.000014689 -0.000003680 8 1 -0.000007674 0.000037118 -0.000000797 9 8 -0.000006440 0.000019581 -0.000026246 10 1 0.000071337 0.000016350 0.000122705 11 1 0.000001890 0.000020617 -0.000036002 12 6 0.000013953 -0.000003834 0.000015046 13 1 -0.000004757 -0.000024881 -0.000023138 14 1 -0.000015013 -0.000001919 0.000010162 15 1 0.000009348 0.000023599 0.000010061 16 6 -0.000037956 -0.000096820 0.000010390 17 1 0.000046924 0.000004217 0.000027685 18 1 0.000008979 0.000007479 0.000023155 19 1 -0.000002060 0.000007994 0.000000357 20 8 -0.000013369 -0.000061706 -0.000136203 21 1 -0.000060377 0.000024314 0.000169773 22 1 -0.000002322 0.000036696 0.000005246 23 1 -0.000000385 -0.000014993 -0.000008410 24 1 -0.000017587 0.000022214 -0.000020762 25 1 -0.000010704 0.000016959 -0.000003090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169773 RMS 0.000047290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177299 RMS 0.000035917 Search for a local minimum. Step number 10 out of a maximum of 138 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 5 6 7 8 9 10 DE= -4.20D-06 DEPred=-5.55D-06 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 2.4000D+00 1.0849D-01 Trust test= 7.56D-01 RLast= 3.62D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00147 0.00221 0.00237 0.00254 0.00280 Eigenvalues --- 0.00356 0.00477 0.00725 0.03926 0.04145 Eigenvalues --- 0.04606 0.04767 0.05036 0.05226 0.05323 Eigenvalues --- 0.05325 0.05426 0.05493 0.05511 0.05524 Eigenvalues --- 0.05638 0.05698 0.06062 0.07587 0.07781 Eigenvalues --- 0.14354 0.15034 0.15227 0.15594 0.15930 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16022 0.16057 0.16067 0.16158 0.16435 Eigenvalues --- 0.16618 0.18320 0.18768 0.20575 0.24011 Eigenvalues --- 0.27750 0.28561 0.28646 0.28886 0.29299 Eigenvalues --- 0.31782 0.33323 0.34220 0.34701 0.34789 Eigenvalues --- 0.34802 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34823 0.34842 0.34958 0.34986 Eigenvalues --- 0.35725 0.37499 0.40068 0.49395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.53811432D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.68991 0.17696 0.07863 0.05287 0.00163 Iteration 1 RMS(Cart)= 0.00184126 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88560 0.00004 0.00008 0.00003 0.00010 2.88570 R2 2.06688 -0.00001 0.00000 -0.00005 -0.00005 2.06682 R3 2.06725 -0.00001 -0.00002 0.00001 0.00000 2.06725 R4 2.06794 0.00001 0.00000 0.00003 0.00003 2.06797 R5 2.95323 0.00004 0.00014 -0.00011 0.00003 2.95327 R6 2.71271 0.00009 -0.00018 0.00025 0.00007 2.71278 R7 2.08182 0.00003 0.00005 0.00001 0.00006 2.08188 R8 2.94885 -0.00005 0.00014 -0.00018 -0.00003 2.94882 R9 2.91445 0.00000 -0.00007 0.00009 0.00002 2.91448 R10 2.91557 -0.00007 0.00001 -0.00020 -0.00018 2.91538 R11 2.90022 -0.00009 -0.00015 -0.00016 -0.00031 2.89991 R12 2.70705 0.00009 -0.00005 0.00016 0.00010 2.70715 R13 2.08337 -0.00003 0.00006 -0.00007 -0.00001 2.08336 R14 2.07424 0.00001 0.00002 0.00005 0.00008 2.07432 R15 2.06750 0.00001 0.00002 0.00003 0.00005 2.06755 R16 2.07206 0.00001 -0.00002 0.00000 -0.00002 2.07204 R17 1.83137 0.00012 0.00003 0.00014 0.00018 1.83155 R18 2.06481 -0.00001 -0.00001 0.00001 0.00000 2.06481 R19 2.07020 0.00001 -0.00002 0.00002 0.00001 2.07021 R20 2.06895 -0.00001 -0.00003 0.00001 -0.00002 2.06892 R21 2.06565 0.00005 0.00004 0.00007 0.00011 2.06576 R22 2.06860 -0.00002 0.00000 -0.00006 -0.00006 2.06854 R23 2.07323 0.00001 0.00000 0.00005 0.00005 2.07329 R24 1.82989 0.00018 0.00011 0.00019 0.00030 1.83018 A1 1.95078 0.00002 -0.00018 0.00023 0.00006 1.95084 A2 1.93686 0.00003 0.00017 0.00000 0.00018 1.93704 A3 1.90356 0.00000 -0.00005 0.00004 -0.00001 1.90355 A4 1.89841 -0.00003 0.00005 -0.00019 -0.00014 1.89827 A5 1.89169 -0.00001 0.00002 -0.00004 -0.00001 1.89168 A6 1.88069 -0.00001 -0.00001 -0.00006 -0.00008 1.88061 A7 2.00580 -0.00001 -0.00017 0.00015 -0.00002 2.00578 A8 1.83425 -0.00001 0.00017 -0.00009 0.00008 1.83433 A9 1.87653 -0.00001 -0.00026 -0.00003 -0.00028 1.87624 A10 1.95928 0.00004 0.00038 -0.00009 0.00029 1.95957 A11 1.87800 -0.00001 -0.00014 0.00000 -0.00014 1.87786 A12 1.90707 0.00000 0.00001 0.00005 0.00006 1.90713 A13 1.90815 0.00003 0.00011 0.00026 0.00037 1.90852 A14 1.92826 0.00001 0.00011 0.00004 0.00016 1.92842 A15 1.91428 0.00000 -0.00005 0.00015 0.00010 1.91438 A16 1.87822 -0.00001 -0.00008 -0.00011 -0.00019 1.87803 A17 1.91633 -0.00003 -0.00022 -0.00020 -0.00042 1.91591 A18 1.91827 0.00001 0.00012 -0.00014 -0.00002 1.91824 A19 2.02658 -0.00010 -0.00037 -0.00012 -0.00049 2.02609 A20 1.86705 0.00009 0.00020 0.00002 0.00022 1.86727 A21 1.86641 0.00001 0.00010 0.00000 0.00010 1.86651 A22 1.90874 -0.00003 0.00033 -0.00041 -0.00008 1.90866 A23 1.89398 0.00004 0.00003 0.00004 0.00007 1.89405 A24 1.89752 0.00000 -0.00030 0.00053 0.00023 1.89775 A25 1.91511 0.00000 0.00014 0.00002 0.00016 1.91527 A26 1.94066 0.00002 -0.00003 0.00016 0.00013 1.94079 A27 1.96975 0.00003 -0.00017 0.00027 0.00010 1.96985 A28 1.87941 0.00000 0.00004 0.00009 0.00013 1.87954 A29 1.86590 -0.00002 0.00003 -0.00023 -0.00021 1.86570 A30 1.88938 -0.00004 0.00001 -0.00033 -0.00033 1.88905 A31 1.87659 0.00013 0.00030 0.00026 0.00057 1.87716 A32 1.92496 0.00003 0.00010 0.00013 0.00023 1.92519 A33 1.92876 -0.00001 0.00001 -0.00006 -0.00005 1.92871 A34 1.94120 -0.00002 -0.00008 -0.00005 -0.00013 1.94107 A35 1.89627 -0.00001 -0.00002 -0.00002 -0.00003 1.89623 A36 1.88628 -0.00001 0.00000 -0.00016 -0.00017 1.88612 A37 1.88498 0.00002 -0.00001 0.00015 0.00015 1.88513 A38 1.92309 0.00000 0.00004 -0.00008 -0.00004 1.92305 A39 1.93796 0.00001 0.00001 0.00010 0.00011 1.93807 A40 1.95624 0.00000 -0.00006 0.00006 -0.00001 1.95624 A41 1.88353 -0.00001 -0.00015 0.00011 -0.00004 1.88350 A42 1.88448 0.00000 0.00021 -0.00018 0.00003 1.88451 A43 1.87595 -0.00001 -0.00005 -0.00001 -0.00005 1.87589 A44 1.88919 0.00005 0.00024 -0.00003 0.00020 1.88939 D1 -0.99412 0.00003 0.00016 0.00019 0.00035 -0.99377 D2 3.12636 -0.00001 -0.00034 0.00027 -0.00007 3.12629 D3 1.09604 0.00000 -0.00031 0.00027 -0.00004 1.09600 D4 1.12845 0.00003 0.00022 0.00011 0.00034 1.12878 D5 -1.03426 -0.00001 -0.00027 0.00019 -0.00008 -1.03434 D6 -3.06457 0.00000 -0.00025 0.00020 -0.00005 -3.06463 D7 -3.08551 0.00002 0.00028 0.00006 0.00034 -3.08517 D8 1.03496 -0.00001 -0.00022 0.00014 -0.00008 1.03489 D9 -0.99535 0.00000 -0.00019 0.00014 -0.00005 -0.99540 D10 -3.03829 -0.00003 -0.00257 0.00098 -0.00159 -3.03988 D11 -0.97442 -0.00002 -0.00253 0.00104 -0.00150 -0.97592 D12 1.14281 -0.00001 -0.00234 0.00098 -0.00136 1.14144 D13 -0.94334 -0.00002 -0.00219 0.00091 -0.00128 -0.94462 D14 1.12052 -0.00001 -0.00214 0.00096 -0.00118 1.11933 D15 -3.04544 0.00000 -0.00196 0.00091 -0.00105 -3.04649 D16 1.15555 -0.00001 -0.00204 0.00092 -0.00112 1.15443 D17 -3.06377 0.00000 -0.00200 0.00097 -0.00103 -3.06480 D18 -0.94654 0.00002 -0.00181 0.00091 -0.00089 -0.94743 D19 -2.85274 0.00002 -0.00214 0.00203 -0.00011 -2.85284 D20 1.23845 0.00001 -0.00228 0.00196 -0.00032 1.23813 D21 -0.84351 0.00000 -0.00235 0.00198 -0.00037 -0.84387 D22 -0.97406 0.00002 0.00076 -0.00017 0.00060 -0.97346 D23 -3.11019 0.00005 0.00043 0.00043 0.00086 -3.10932 D24 1.14244 0.00000 0.00063 -0.00019 0.00044 1.14288 D25 -3.06892 -0.00001 0.00061 -0.00030 0.00031 -3.06861 D26 1.07814 0.00003 0.00028 0.00030 0.00057 1.07871 D27 -0.95242 -0.00002 0.00047 -0.00033 0.00015 -0.95227 D28 1.12678 0.00001 0.00064 0.00005 0.00069 1.12747 D29 -1.00935 0.00005 0.00030 0.00065 0.00095 -1.00839 D30 -3.03990 0.00000 0.00050 0.00003 0.00053 -3.03937 D31 -2.99177 -0.00001 -0.00092 0.00084 -0.00008 -2.99185 D32 -0.89471 -0.00001 -0.00087 0.00087 -0.00001 -0.89472 D33 1.19879 0.00000 -0.00093 0.00099 0.00006 1.19886 D34 -0.90970 0.00003 -0.00077 0.00112 0.00035 -0.90935 D35 1.18736 0.00003 -0.00072 0.00114 0.00042 1.18778 D36 -3.00232 0.00004 -0.00078 0.00127 0.00049 -3.00183 D37 1.17655 -0.00002 -0.00101 0.00073 -0.00029 1.17627 D38 -3.00957 -0.00002 -0.00096 0.00075 -0.00021 -3.00979 D39 -0.91607 -0.00001 -0.00102 0.00087 -0.00015 -0.91621 D40 2.98408 -0.00001 -0.00336 0.00061 -0.00275 2.98133 D41 -1.21324 0.00000 -0.00351 0.00076 -0.00276 -1.21600 D42 0.88512 0.00000 -0.00361 0.00085 -0.00275 0.88236 D43 0.88697 -0.00002 -0.00333 0.00032 -0.00301 0.88396 D44 2.97283 -0.00002 -0.00349 0.00047 -0.00301 2.96982 D45 -1.21200 -0.00002 -0.00358 0.00057 -0.00301 -1.21501 D46 -1.17587 0.00001 -0.00317 0.00066 -0.00251 -1.17838 D47 0.90999 0.00001 -0.00333 0.00081 -0.00251 0.90748 D48 3.00835 0.00001 -0.00342 0.00091 -0.00251 3.00584 D49 -3.11428 -0.00002 -0.00035 -0.00035 -0.00069 -3.11497 D50 -1.03700 -0.00001 -0.00023 -0.00012 -0.00034 -1.03734 D51 1.09006 -0.00002 -0.00036 -0.00024 -0.00060 1.08946 D52 -1.00025 -0.00001 -0.00009 -0.00072 -0.00081 -1.00107 D53 1.07703 0.00001 0.00003 -0.00049 -0.00046 1.07656 D54 -3.07911 -0.00001 -0.00011 -0.00061 -0.00072 -3.07983 D55 1.06717 0.00000 -0.00024 -0.00030 -0.00054 1.06663 D56 -3.13874 0.00002 -0.00012 -0.00007 -0.00019 -3.13893 D57 -1.01168 0.00000 -0.00026 -0.00019 -0.00045 -1.01213 D58 -3.01951 -0.00007 -0.00615 -0.00140 -0.00754 -3.02705 D59 1.05552 0.00002 -0.00603 -0.00100 -0.00703 1.04849 D60 -1.00970 -0.00001 -0.00608 -0.00112 -0.00720 -1.01690 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.013893 0.001800 NO RMS Displacement 0.001841 0.001200 NO Predicted change in Energy=-6.763203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103518 -0.133837 -0.022575 2 6 0 0.034674 0.031750 1.489166 3 6 0 1.505441 0.060943 2.016749 4 6 0 1.494689 0.084470 3.576982 5 6 0 0.698549 1.222735 4.229213 6 1 0 0.783175 1.155739 5.321575 7 1 0 1.084543 2.200301 3.925186 8 1 0 -0.370811 1.186451 3.989597 9 8 0 2.860343 0.154835 4.003916 10 1 0 2.869972 0.064402 4.968855 11 1 0 1.068711 -0.876348 3.909859 12 6 0 2.262874 -1.207687 1.574614 13 1 0 3.236700 -1.258998 2.067477 14 1 0 1.691435 -2.105724 1.833699 15 1 0 2.429303 -1.212838 0.492522 16 6 0 2.225001 1.315962 1.480790 17 1 0 3.195411 1.432308 1.970440 18 1 0 2.398824 1.239098 0.402793 19 1 0 1.645177 2.230597 1.656727 20 8 0 -0.724912 -1.047225 2.054519 21 1 0 -0.890349 -0.845655 2.987244 22 1 0 -0.436013 0.989754 1.761911 23 1 0 0.428469 0.651492 -0.567061 24 1 0 0.277618 -1.106703 -0.346573 25 1 0 -1.162905 -0.083882 -0.292282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527049 0.000000 3 C 2.604905 1.562802 0.000000 4 C 3.944457 2.548215 1.560448 0.000000 5 C 4.534457 3.060561 2.625992 1.534565 0.000000 6 H 5.568589 4.063369 3.555577 2.167366 1.097682 7 H 4.737564 3.426227 2.897609 2.183164 1.094102 8 H 4.232273 2.783866 2.946052 2.205607 1.096477 9 O 5.008038 3.784643 2.406951 1.432562 2.421678 10 H 5.813375 4.488677 3.252213 1.956813 2.569803 11 H 4.170071 2.784534 2.157108 1.102468 2.155263 12 C 3.050243 2.551153 1.542275 2.503849 3.924406 13 H 4.097727 3.500492 2.177631 2.667979 4.156238 14 H 3.248992 2.726235 2.182326 2.806189 4.219355 15 H 2.800849 2.876899 2.190732 3.474249 4.784389 16 C 3.127943 2.539056 1.542755 2.538494 3.145247 17 H 4.160271 3.490479 2.176876 2.700019 3.373470 18 H 2.885759 2.868292 2.188844 3.496585 4.187206 19 H 3.386523 2.730701 2.203756 2.883728 2.920544 20 O 2.352600 1.435542 2.490770 2.919804 3.450833 21 H 3.191364 1.967167 2.739268 2.627039 2.888827 22 H 2.134807 1.101683 2.167227 2.800291 2.725635 23 H 1.093716 2.183397 2.860889 4.316414 4.837717 24 H 1.093942 2.173715 2.907961 4.277200 5.151823 25 H 1.094321 2.149680 3.531666 4.697058 5.061242 6 7 8 9 10 6 H 0.000000 7 H 1.769699 0.000000 8 H 1.762610 1.774851 0.000000 9 O 2.655685 2.709907 3.391872 0.000000 10 H 2.381207 2.973056 3.566598 0.969216 0.000000 11 H 2.490753 3.076727 2.516689 2.069331 2.291511 12 C 4.670655 4.304420 4.301202 2.848674 3.675276 13 H 4.737076 4.477679 4.763287 2.427007 3.209965 14 H 4.860799 4.825400 4.442879 3.344595 3.990940 15 H 5.624913 5.024049 5.082003 3.792916 4.675798 16 C 4.105626 2.838621 3.612358 2.849218 3.761514 17 H 4.138294 2.977685 4.105531 2.424713 3.311733 18 H 5.178000 3.880528 4.531977 3.789026 4.738230 19 H 3.915288 2.336907 3.255262 3.360761 4.142791 20 O 4.219127 4.161724 2.976445 4.254310 4.759439 21 H 3.500766 3.749371 2.324669 4.012767 4.346838 22 H 3.766322 2.908139 2.237303 4.073038 4.697904 23 H 5.920821 4.796824 4.657055 5.201395 6.078814 24 H 6.123899 5.462173 4.947867 5.214279 6.028729 25 H 6.069537 5.296749 4.536038 5.890741 6.630660 11 12 13 14 15 11 H 0.000000 12 C 2.643707 0.000000 13 H 2.870708 1.092650 0.000000 14 H 2.491906 1.095508 1.777481 0.000000 15 H 3.693593 1.094827 1.770453 1.772131 0.000000 16 C 3.470390 2.525677 2.828101 3.480973 2.722726 17 H 3.689728 2.827698 2.693371 3.846857 3.125373 18 H 4.306255 2.716322 3.116681 3.706174 2.453766 19 H 3.880983 3.494294 3.857322 4.340177 3.718530 20 O 2.586227 3.030334 3.967289 2.647247 3.523682 21 H 2.165659 3.474106 4.248453 3.095812 4.168759 22 H 3.218728 3.485372 4.317299 3.756750 3.830508 23 H 4.773575 3.377626 4.298479 3.867941 2.932879 24 H 4.335448 2.764489 3.821910 2.783973 2.311946 25 H 4.823495 4.060074 5.128926 4.093274 3.846352 16 17 18 19 20 16 C 0.000000 17 H 1.093156 0.000000 18 H 1.094623 1.769011 0.000000 19 H 1.097136 1.771696 1.767315 0.000000 20 O 3.823062 4.639406 4.208705 4.064441 0.000000 21 H 4.080123 4.787113 4.673783 4.202678 0.968492 22 H 2.695633 3.664230 3.153676 2.425306 2.078067 23 H 2.804058 3.834652 2.273366 2.986500 3.329956 24 H 3.605671 4.508730 3.250207 4.125652 2.602662 25 H 4.072009 5.139423 3.862553 4.128048 2.574362 21 22 23 24 25 21 H 0.000000 22 H 2.253129 0.000000 23 H 4.076005 2.507162 0.000000 24 H 3.542123 3.057794 1.778375 0.000000 25 H 3.377851 2.429151 1.774472 1.767546 0.000000 Stoichiometry C7H16O2 Framework group C1[X(C7H16O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578505 -0.158461 0.443449 2 6 0 1.225899 0.522392 0.246542 3 6 0 0.024468 -0.451865 0.023520 4 6 0 -1.256647 0.374703 -0.308934 5 6 0 -1.654244 1.444833 0.716557 6 1 0 -2.578781 1.941347 0.394673 7 1 0 -1.839855 1.001377 1.699386 8 1 0 -0.895296 2.227845 0.831239 9 8 0 -2.330954 -0.560908 -0.459707 10 1 0 -3.106410 -0.068299 -0.768547 11 1 0 -1.078063 0.868035 -1.278556 12 6 0 0.301000 -1.385008 -1.172885 13 1 0 -0.595330 -1.958166 -1.421811 14 1 0 0.600337 -0.803667 -2.051849 15 1 0 1.104541 -2.093051 -0.945631 16 6 0 -0.210188 -1.288021 1.298617 17 1 0 -1.142493 -1.852391 1.213275 18 1 0 0.603437 -2.003448 1.454751 19 1 0 -0.274827 -0.661275 2.196792 20 8 0 1.414737 1.415931 -0.861027 21 1 0 0.686011 2.053839 -0.863836 22 1 0 1.014844 1.108872 1.154949 23 1 0 2.561058 -0.860643 1.281812 24 1 0 2.881569 -0.696221 -0.459698 25 1 0 3.336226 0.604211 0.647723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491264 1.2260431 1.0735083 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 527.2442002169 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 167 RedAO= T EigKep= 2.69D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/scratch/webmo-13362/385178/Gau-23322.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000025 0.000260 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) = -426.809318242 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001848 0.000021908 0.000004856 2 6 0.000009726 0.000012434 0.000002423 3 6 -0.000023251 0.000024569 -0.000000545 4 6 0.000008574 -0.000010248 0.000011314 5 6 0.000031491 -0.000028927 -0.000008644 6 1 -0.000001158 -0.000002864 0.000007795 7 1 0.000001007 -0.000002357 0.000006185 8 1 -0.000008201 0.000013681 0.000006309 9 8 -0.000009836 -0.000020596 -0.000032945 10 1 0.000004248 -0.000014824 0.000028558 11 1 0.000008492 0.000002631 -0.000010027 12 6 -0.000010484 -0.000012805 -0.000011625 13 1 -0.000005083 -0.000009182 -0.000005950 14 1 -0.000010434 -0.000000808 -0.000001511 15 1 -0.000002625 0.000003272 -0.000004637 16 6 -0.000002280 -0.000021851 -0.000013414 17 1 0.000004234 -0.000004037 -0.000001443 18 1 0.000000232 0.000007242 -0.000002763 19 1 0.000008369 0.000001966 0.000003043 20 8 0.000005601 -0.000015587 -0.000011908 21 1 -0.000011193 0.000013358 0.000031080 22 1 0.000003853 0.000008662 0.000008623 23 1 0.000007333 0.000008403 -0.000004358 24 1 -0.000007442 0.000009488 -0.000005088 25 1 -0.000003020 0.000016471 0.000004670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032945 RMS 0.000012318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037538 RMS 0.000008199 Search for a local minimum. Step number 11 out of a maximum of 138 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 5 6 7 8 9 10 11 DE= -4.28D-07 DEPred=-6.76D-07 R= 6.32D-01 Trust test= 6.32D-01 RLast= 1.58D-02 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00149 0.00221 0.00235 0.00254 0.00270 Eigenvalues --- 0.00350 0.00482 0.00713 0.03916 0.04123 Eigenvalues --- 0.04587 0.04830 0.05018 0.05218 0.05316 Eigenvalues --- 0.05326 0.05450 0.05465 0.05515 0.05542 Eigenvalues --- 0.05655 0.05850 0.06216 0.07635 0.07783 Eigenvalues --- 0.14552 0.14745 0.15127 0.15595 0.15856 Eigenvalues --- 0.15940 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16033 0.16050 0.16080 0.16159 0.16384 Eigenvalues --- 0.16702 0.18290 0.18768 0.20788 0.23983 Eigenvalues --- 0.27747 0.28512 0.28610 0.28866 0.29785 Eigenvalues --- 0.31479 0.33157 0.34405 0.34718 0.34761 Eigenvalues --- 0.34797 0.34806 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34842 0.34892 0.34955 0.35009 Eigenvalues --- 0.35764 0.37337 0.40081 0.47738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.89315667D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98574 0.01705 0.00890 -0.02721 0.01553 Iteration 1 RMS(Cart)= 0.00029711 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88570 0.00000 0.00001 0.00000 0.00001 2.88571 R2 2.06682 0.00001 0.00000 0.00001 0.00001 2.06684 R3 2.06725 0.00000 0.00000 0.00001 0.00001 2.06726 R4 2.06797 0.00000 0.00000 -0.00001 0.00000 2.06796 R5 2.95327 -0.00004 0.00001 -0.00014 -0.00013 2.95314 R6 2.71278 0.00002 0.00000 0.00007 0.00007 2.71285 R7 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 R8 2.94882 0.00000 0.00004 -0.00005 -0.00002 2.94880 R9 2.91448 0.00001 0.00001 0.00002 0.00003 2.91451 R10 2.91538 0.00000 0.00000 -0.00001 -0.00001 2.91537 R11 2.89991 0.00000 -0.00001 -0.00001 -0.00002 2.89989 R12 2.70715 -0.00001 0.00002 -0.00005 -0.00004 2.70711 R13 2.08336 -0.00001 0.00000 -0.00004 -0.00004 2.08332 R14 2.07432 0.00000 0.00001 0.00001 0.00001 2.07433 R15 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R16 2.07204 0.00001 0.00000 0.00004 0.00004 2.07208 R17 1.83155 0.00003 0.00003 0.00003 0.00006 1.83161 R18 2.06481 0.00000 0.00000 0.00001 0.00001 2.06481 R19 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 R20 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 R21 2.06576 0.00000 0.00000 0.00001 0.00001 2.06577 R22 2.06854 0.00000 0.00000 0.00000 0.00000 2.06854 R23 2.07329 0.00000 0.00000 0.00001 0.00001 2.07329 R24 1.83018 0.00003 0.00002 0.00006 0.00008 1.83026 A1 1.95084 0.00001 -0.00001 0.00006 0.00005 1.95089 A2 1.93704 0.00000 0.00000 0.00000 0.00001 1.93705 A3 1.90355 0.00000 0.00001 -0.00002 -0.00001 1.90354 A4 1.89827 -0.00001 0.00000 -0.00006 -0.00007 1.89821 A5 1.89168 0.00000 0.00000 0.00002 0.00002 1.89170 A6 1.88061 0.00000 0.00000 0.00000 0.00000 1.88061 A7 2.00578 -0.00002 0.00000 -0.00007 -0.00007 2.00571 A8 1.83433 0.00002 0.00001 0.00009 0.00011 1.83443 A9 1.87624 0.00000 -0.00002 0.00005 0.00003 1.87628 A10 1.95957 -0.00001 0.00002 -0.00010 -0.00008 1.95949 A11 1.87786 0.00001 -0.00002 0.00001 0.00000 1.87786 A12 1.90713 0.00000 0.00000 0.00002 0.00002 1.90715 A13 1.90852 -0.00001 0.00000 -0.00005 -0.00006 1.90846 A14 1.92842 0.00001 -0.00001 -0.00004 -0.00004 1.92838 A15 1.91438 -0.00001 -0.00003 0.00003 0.00000 1.91438 A16 1.87803 -0.00001 0.00002 -0.00010 -0.00008 1.87795 A17 1.91591 0.00002 0.00002 0.00016 0.00018 1.91609 A18 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A19 2.02609 -0.00001 -0.00001 0.00001 0.00000 2.02609 A20 1.86727 0.00001 0.00006 -0.00001 0.00005 1.86733 A21 1.86651 0.00000 -0.00002 -0.00006 -0.00007 1.86643 A22 1.90866 0.00001 0.00000 0.00006 0.00006 1.90872 A23 1.89405 0.00000 -0.00004 0.00005 0.00001 1.89407 A24 1.89775 -0.00001 0.00001 -0.00007 -0.00006 1.89769 A25 1.91527 0.00001 0.00002 0.00005 0.00007 1.91534 A26 1.94079 0.00001 0.00000 0.00005 0.00004 1.94083 A27 1.96985 0.00001 0.00000 0.00011 0.00011 1.96996 A28 1.87954 -0.00001 0.00000 0.00000 0.00000 1.87954 A29 1.86570 -0.00001 -0.00001 -0.00008 -0.00009 1.86560 A30 1.88905 -0.00001 0.00000 -0.00013 -0.00013 1.88892 A31 1.87716 0.00000 0.00003 -0.00003 0.00000 1.87716 A32 1.92519 0.00000 0.00001 -0.00001 0.00000 1.92519 A33 1.92871 0.00000 -0.00001 -0.00002 -0.00002 1.92869 A34 1.94107 0.00000 0.00000 0.00000 0.00001 1.94107 A35 1.89623 0.00000 0.00000 -0.00001 -0.00002 1.89621 A36 1.88612 0.00000 -0.00001 -0.00002 -0.00003 1.88608 A37 1.88513 0.00000 0.00000 0.00007 0.00007 1.88520 A38 1.92305 0.00000 0.00001 0.00001 0.00002 1.92307 A39 1.93807 0.00001 0.00000 0.00006 0.00006 1.93813 A40 1.95624 0.00000 0.00000 0.00001 0.00001 1.95625 A41 1.88350 0.00000 0.00000 0.00000 0.00000 1.88350 A42 1.88451 0.00000 0.00001 -0.00005 -0.00004 1.88447 A43 1.87589 -0.00001 -0.00001 -0.00004 -0.00005 1.87584 A44 1.88939 0.00000 0.00001 -0.00002 -0.00002 1.88938 D1 -0.99377 0.00000 0.00010 0.00058 0.00067 -0.99310 D2 3.12629 0.00001 0.00007 0.00067 0.00074 3.12703 D3 1.09600 0.00000 0.00007 0.00058 0.00065 1.09665 D4 1.12878 0.00000 0.00009 0.00054 0.00063 1.12941 D5 -1.03434 0.00001 0.00006 0.00064 0.00069 -1.03365 D6 -3.06463 0.00000 0.00006 0.00055 0.00060 -3.06403 D7 -3.08517 0.00000 0.00009 0.00053 0.00062 -3.08455 D8 1.03489 0.00001 0.00006 0.00063 0.00069 1.03557 D9 -0.99540 0.00000 0.00006 0.00053 0.00060 -0.99480 D10 -3.03988 0.00000 -0.00023 0.00034 0.00011 -3.03977 D11 -0.97592 -0.00001 -0.00022 0.00017 -0.00005 -0.97597 D12 1.14144 -0.00001 -0.00024 0.00016 -0.00008 1.14136 D13 -0.94462 0.00001 -0.00020 0.00034 0.00014 -0.94448 D14 1.11933 0.00000 -0.00019 0.00017 -0.00002 1.11931 D15 -3.04649 0.00000 -0.00021 0.00016 -0.00005 -3.04654 D16 1.15443 0.00001 -0.00020 0.00031 0.00011 1.15454 D17 -3.06480 0.00000 -0.00019 0.00014 -0.00005 -3.06484 D18 -0.94743 -0.00001 -0.00021 0.00013 -0.00008 -0.94751 D19 -2.85284 -0.00001 0.00006 0.00047 0.00053 -2.85232 D20 1.23813 0.00001 0.00004 0.00055 0.00059 1.23872 D21 -0.84387 0.00001 0.00004 0.00059 0.00063 -0.84324 D22 -0.97346 0.00000 0.00009 -0.00001 0.00009 -0.97338 D23 -3.10932 0.00000 0.00005 -0.00009 -0.00003 -3.10936 D24 1.14288 0.00000 0.00002 0.00002 0.00005 1.14293 D25 -3.06861 0.00001 0.00009 0.00012 0.00022 -3.06840 D26 1.07871 0.00000 0.00005 0.00005 0.00010 1.07881 D27 -0.95227 0.00000 0.00002 0.00016 0.00018 -0.95209 D28 1.12747 0.00000 0.00007 0.00009 0.00016 1.12763 D29 -1.00839 -0.00001 0.00003 0.00001 0.00004 -1.00835 D30 -3.03937 0.00000 0.00000 0.00012 0.00012 -3.03925 D31 -2.99185 0.00000 0.00000 0.00036 0.00036 -2.99149 D32 -0.89472 0.00000 0.00000 0.00032 0.00032 -0.89439 D33 1.19886 0.00000 0.00000 0.00040 0.00040 1.19926 D34 -0.90935 -0.00001 0.00001 0.00021 0.00022 -0.90913 D35 1.18778 -0.00001 0.00001 0.00017 0.00018 1.18796 D36 -3.00183 -0.00001 0.00001 0.00025 0.00026 -3.00157 D37 1.17627 0.00001 0.00004 0.00035 0.00039 1.17666 D38 -3.00979 0.00001 0.00004 0.00031 0.00035 -3.00943 D39 -0.91621 0.00001 0.00004 0.00039 0.00043 -0.91578 D40 2.98133 0.00000 -0.00003 0.00025 0.00023 2.98156 D41 -1.21600 0.00000 -0.00002 0.00031 0.00028 -1.21572 D42 0.88236 0.00000 -0.00004 0.00030 0.00026 0.88262 D43 0.88396 0.00000 -0.00002 0.00020 0.00018 0.88414 D44 2.96982 0.00000 -0.00002 0.00026 0.00024 2.97005 D45 -1.21501 0.00000 -0.00003 0.00025 0.00022 -1.21479 D46 -1.17838 0.00000 -0.00005 0.00023 0.00017 -1.17821 D47 0.90748 0.00000 -0.00005 0.00028 0.00023 0.90770 D48 3.00584 0.00000 -0.00007 0.00027 0.00021 3.00604 D49 -3.11497 -0.00001 -0.00010 -0.00030 -0.00040 -3.11536 D50 -1.03734 0.00000 -0.00009 -0.00024 -0.00033 -1.03767 D51 1.08946 -0.00001 -0.00009 -0.00030 -0.00039 1.08906 D52 -1.00107 0.00000 -0.00002 -0.00026 -0.00028 -1.00135 D53 1.07656 0.00000 -0.00001 -0.00020 -0.00021 1.07635 D54 -3.07983 0.00000 -0.00002 -0.00026 -0.00028 -3.08010 D55 1.06663 0.00000 -0.00004 -0.00027 -0.00031 1.06632 D56 -3.13893 0.00000 -0.00003 -0.00022 -0.00024 -3.13917 D57 -1.01213 0.00000 -0.00003 -0.00028 -0.00031 -1.01244 D58 -3.02705 0.00000 0.00024 -0.00075 -0.00051 -3.02756 D59 1.04849 0.00000 0.00022 -0.00080 -0.00058 1.04791 D60 -1.01690 0.00000 0.00026 -0.00085 -0.00060 -1.01749 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001116 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-3.495463D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.527 -DE/DX = 0.0 ! ! R2 R(1,23) 1.0937 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5628 -DE/DX = 0.0 ! ! R6 R(2,20) 1.4355 -DE/DX = 0.0 ! ! R7 R(2,22) 1.1017 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5604 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5423 -DE/DX = 0.0 ! ! R10 R(3,16) 1.5428 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5346 -DE/DX = 0.0 ! ! R12 R(4,9) 1.4326 -DE/DX = 0.0 ! ! R13 R(4,11) 1.1025 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0941 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0965 -DE/DX = 0.0 ! ! R17 R(9,10) 0.9692 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0926 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0955 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0948 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0932 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0946 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R24 R(20,21) 0.9685 -DE/DX = 0.0 ! ! A1 A(2,1,23) 111.7749 -DE/DX = 0.0 ! ! A2 A(2,1,24) 110.9842 -DE/DX = 0.0 ! ! A3 A(2,1,25) 109.0654 -DE/DX = 0.0 ! ! A4 A(23,1,24) 108.763 -DE/DX = 0.0 ! ! A5 A(23,1,25) 108.3851 -DE/DX = 0.0 ! ! A6 A(24,1,25) 107.7513 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9228 -DE/DX = 0.0 ! ! A8 A(1,2,20) 105.0992 -DE/DX = 0.0 ! ! A9 A(1,2,22) 107.5008 -DE/DX = 0.0 ! ! A10 A(3,2,20) 112.2753 -DE/DX = 0.0 ! ! A11 A(3,2,22) 107.5935 -DE/DX = 0.0 ! ! A12 A(20,2,22) 109.2702 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.3501 -DE/DX = 0.0 ! ! A14 A(2,3,12) 110.4903 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.6858 -DE/DX = 0.0 ! ! A16 A(4,3,12) 107.6032 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.7736 -DE/DX = 0.0 ! ! A18 A(12,3,16) 109.9073 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.0864 -DE/DX = 0.0 ! ! A20 A(3,4,9) 106.9869 -DE/DX = 0.0 ! ! A21 A(3,4,11) 106.9429 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.3583 -DE/DX = 0.0 ! ! A23 A(5,4,11) 108.5213 -DE/DX = 0.0 ! ! A24 A(9,4,11) 108.7332 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.7366 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.1989 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.8641 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.6899 -DE/DX = 0.0 ! ! A29 A(6,5,8) 106.8965 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.2348 -DE/DX = 0.0 ! ! A31 A(4,9,10) 107.5534 -DE/DX = 0.0 ! ! A32 A(3,12,13) 110.3053 -DE/DX = 0.0 ! ! A33 A(3,12,14) 110.5071 -DE/DX = 0.0 ! ! A34 A(3,12,15) 111.215 -DE/DX = 0.0 ! ! A35 A(13,12,14) 108.6461 -DE/DX = 0.0 ! ! A36 A(13,12,15) 108.0665 -DE/DX = 0.0 ! ! A37 A(14,12,15) 108.01 -DE/DX = 0.0 ! ! A38 A(3,16,17) 110.1825 -DE/DX = 0.0 ! ! A39 A(3,16,18) 111.043 -DE/DX = 0.0 ! ! A40 A(3,16,19) 112.0843 -DE/DX = 0.0 ! ! A41 A(17,16,18) 107.9163 -DE/DX = 0.0 ! ! A42 A(17,16,19) 107.9743 -DE/DX = 0.0 ! ! A43 A(18,16,19) 107.4807 -DE/DX = 0.0 ! ! A44 A(2,20,21) 108.2543 -DE/DX = 0.0 ! ! D1 D(23,1,2,3) -56.9389 -DE/DX = 0.0 ! ! D2 D(23,1,2,20) 179.123 -DE/DX = 0.0 ! ! D3 D(23,1,2,22) 62.7963 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) 64.6745 -DE/DX = 0.0 ! ! D5 D(24,1,2,20) -59.2636 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) -175.5903 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -176.7674 -DE/DX = 0.0 ! ! D8 D(25,1,2,20) 59.2946 -DE/DX = 0.0 ! ! D9 D(25,1,2,22) -57.0321 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -174.172 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) -55.9161 -DE/DX = 0.0 ! ! D12 D(1,2,3,16) 65.3999 -DE/DX = 0.0 ! ! D13 D(20,2,3,4) -54.1228 -DE/DX = 0.0 ! ! D14 D(20,2,3,12) 64.1331 -DE/DX = 0.0 ! ! D15 D(20,2,3,16) -174.5509 -DE/DX = 0.0 ! ! D16 D(22,2,3,4) 66.1441 -DE/DX = 0.0 ! ! D17 D(22,2,3,12) -175.6 -DE/DX = 0.0 ! ! D18 D(22,2,3,16) -54.284 -DE/DX = 0.0 ! ! D19 D(1,2,20,21) -163.4559 -DE/DX = 0.0 ! ! D20 D(3,2,20,21) 70.9399 -DE/DX = 0.0 ! ! D21 D(22,2,20,21) -48.3504 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -55.7753 -DE/DX = 0.0 ! ! D23 D(2,3,4,9) -178.1511 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 65.4824 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -175.8185 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 61.8057 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) -54.5609 -DE/DX = 0.0 ! ! D28 D(16,3,4,5) 64.5992 -DE/DX = 0.0 ! ! D29 D(16,3,4,9) -57.7767 -DE/DX = 0.0 ! ! D30 D(16,3,4,11) -174.1432 -DE/DX = 0.0 ! ! D31 D(2,3,12,13) -171.4203 -DE/DX = 0.0 ! ! D32 D(2,3,12,14) -51.2635 -DE/DX = 0.0 ! ! D33 D(2,3,12,15) 68.6895 -DE/DX = 0.0 ! ! D34 D(4,3,12,13) -52.102 -DE/DX = 0.0 ! ! D35 D(4,3,12,14) 68.0548 -DE/DX = 0.0 ! ! D36 D(4,3,12,15) -171.9923 -DE/DX = 0.0 ! ! D37 D(16,3,12,13) 67.3951 -DE/DX = 0.0 ! ! D38 D(16,3,12,14) -172.448 -DE/DX = 0.0 ! ! D39 D(16,3,12,15) -52.4951 -DE/DX = 0.0 ! ! D40 D(2,3,16,17) 170.8175 -DE/DX = 0.0 ! ! D41 D(2,3,16,18) -69.6715 -DE/DX = 0.0 ! ! D42 D(2,3,16,19) 50.5557 -DE/DX = 0.0 ! ! D43 D(4,3,16,17) 50.647 -DE/DX = 0.0 ! ! D44 D(4,3,16,18) 170.1579 -DE/DX = 0.0 ! ! D45 D(4,3,16,19) -69.6149 -DE/DX = 0.0 ! ! D46 D(12,3,16,17) -67.5164 -DE/DX = 0.0 ! ! D47 D(12,3,16,18) 51.9946 -DE/DX = 0.0 ! ! D48 D(12,3,16,19) 172.2218 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -178.4746 -DE/DX = 0.0 ! ! D50 D(3,4,5,7) -59.4351 -DE/DX = 0.0 ! ! D51 D(3,4,5,8) 62.4212 -DE/DX = 0.0 ! ! D52 D(9,4,5,6) -57.357 -DE/DX = 0.0 ! ! D53 D(9,4,5,7) 61.6825 -DE/DX = 0.0 ! ! D54 D(9,4,5,8) -176.4612 -DE/DX = 0.0 ! ! D55 D(11,4,5,6) 61.1133 -DE/DX = 0.0 ! ! D56 D(11,4,5,7) -179.8472 -DE/DX = 0.0 ! ! D57 D(11,4,5,8) -57.9909 -DE/DX = 0.0 ! ! D58 D(3,4,9,10) -173.4372 -DE/DX = 0.0 ! ! D59 D(5,4,9,10) 60.0741 -DE/DX = 0.0 ! ! D60 D(11,4,9,10) -58.264 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103518 -0.133837 -0.022575 2 6 0 0.034674 0.031750 1.489166 3 6 0 1.505441 0.060943 2.016749 4 6 0 1.494689 0.084470 3.576982 5 6 0 0.698549 1.222735 4.229213 6 1 0 0.783175 1.155739 5.321575 7 1 0 1.084543 2.200301 3.925186 8 1 0 -0.370811 1.186451 3.989597 9 8 0 2.860343 0.154835 4.003916 10 1 0 2.869972 0.064402 4.968855 11 1 0 1.068711 -0.876348 3.909859 12 6 0 2.262874 -1.207687 1.574614 13 1 0 3.236700 -1.258998 2.067477 14 1 0 1.691435 -2.105724 1.833699 15 1 0 2.429303 -1.212838 0.492522 16 6 0 2.225001 1.315962 1.480790 17 1 0 3.195411 1.432308 1.970440 18 1 0 2.398824 1.239098 0.402793 19 1 0 1.645177 2.230597 1.656727 20 8 0 -0.724912 -1.047225 2.054519 21 1 0 -0.890349 -0.845655 2.987244 22 1 0 -0.436013 0.989754 1.761911 23 1 0 0.428469 0.651492 -0.567061 24 1 0 0.277618 -1.106703 -0.346573 25 1 0 -1.162905 -0.083882 -0.292282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527049 0.000000 3 C 2.604905 1.562802 0.000000 4 C 3.944457 2.548215 1.560448 0.000000 5 C 4.534457 3.060561 2.625992 1.534565 0.000000 6 H 5.568589 4.063369 3.555577 2.167366 1.097682 7 H 4.737564 3.426227 2.897609 2.183164 1.094102 8 H 4.232273 2.783866 2.946052 2.205607 1.096477 9 O 5.008038 3.784643 2.406951 1.432562 2.421678 10 H 5.813375 4.488677 3.252213 1.956813 2.569803 11 H 4.170071 2.784534 2.157108 1.102468 2.155263 12 C 3.050243 2.551153 1.542275 2.503849 3.924406 13 H 4.097727 3.500492 2.177631 2.667979 4.156238 14 H 3.248992 2.726235 2.182326 2.806189 4.219355 15 H 2.800849 2.876899 2.190732 3.474249 4.784389 16 C 3.127943 2.539056 1.542755 2.538494 3.145247 17 H 4.160271 3.490479 2.176876 2.700019 3.373470 18 H 2.885759 2.868292 2.188844 3.496585 4.187206 19 H 3.386523 2.730701 2.203756 2.883728 2.920544 20 O 2.352600 1.435542 2.490770 2.919804 3.450833 21 H 3.191364 1.967167 2.739268 2.627039 2.888827 22 H 2.134807 1.101683 2.167227 2.800291 2.725635 23 H 1.093716 2.183397 2.860889 4.316414 4.837717 24 H 1.093942 2.173715 2.907961 4.277200 5.151823 25 H 1.094321 2.149680 3.531666 4.697058 5.061242 6 7 8 9 10 6 H 0.000000 7 H 1.769699 0.000000 8 H 1.762610 1.774851 0.000000 9 O 2.655685 2.709907 3.391872 0.000000 10 H 2.381207 2.973056 3.566598 0.969216 0.000000 11 H 2.490753 3.076727 2.516689 2.069331 2.291511 12 C 4.670655 4.304420 4.301202 2.848674 3.675276 13 H 4.737076 4.477679 4.763287 2.427007 3.209965 14 H 4.860799 4.825400 4.442879 3.344595 3.990940 15 H 5.624913 5.024049 5.082003 3.792916 4.675798 16 C 4.105626 2.838621 3.612358 2.849218 3.761514 17 H 4.138294 2.977685 4.105531 2.424713 3.311733 18 H 5.178000 3.880528 4.531977 3.789026 4.738230 19 H 3.915288 2.336907 3.255262 3.360761 4.142791 20 O 4.219127 4.161724 2.976445 4.254310 4.759439 21 H 3.500766 3.749371 2.324669 4.012767 4.346838 22 H 3.766322 2.908139 2.237303 4.073038 4.697904 23 H 5.920821 4.796824 4.657055 5.201395 6.078814 24 H 6.123899 5.462173 4.947867 5.214279 6.028729 25 H 6.069537 5.296749 4.536038 5.890741 6.630660 11 12 13 14 15 11 H 0.000000 12 C 2.643707 0.000000 13 H 2.870708 1.092650 0.000000 14 H 2.491906 1.095508 1.777481 0.000000 15 H 3.693593 1.094827 1.770453 1.772131 0.000000 16 C 3.470390 2.525677 2.828101 3.480973 2.722726 17 H 3.689728 2.827698 2.693371 3.846857 3.125373 18 H 4.306255 2.716322 3.116681 3.706174 2.453766 19 H 3.880983 3.494294 3.857322 4.340177 3.718530 20 O 2.586227 3.030334 3.967289 2.647247 3.523682 21 H 2.165659 3.474106 4.248453 3.095812 4.168759 22 H 3.218728 3.485372 4.317299 3.756750 3.830508 23 H 4.773575 3.377626 4.298479 3.867941 2.932879 24 H 4.335448 2.764489 3.821910 2.783973 2.311946 25 H 4.823495 4.060074 5.128926 4.093274 3.846352 16 17 18 19 20 16 C 0.000000 17 H 1.093156 0.000000 18 H 1.094623 1.769011 0.000000 19 H 1.097136 1.771696 1.767315 0.000000 20 O 3.823062 4.639406 4.208705 4.064441 0.000000 21 H 4.080123 4.787113 4.673783 4.202678 0.968492 22 H 2.695633 3.664230 3.153676 2.425306 2.078067 23 H 2.804058 3.834652 2.273366 2.986500 3.329956 24 H 3.605671 4.508730 3.250207 4.125652 2.602662 25 H 4.072009 5.139423 3.862553 4.128048 2.574362 21 22 23 24 25 21 H 0.000000 22 H 2.253129 0.000000 23 H 4.076005 2.507162 0.000000 24 H 3.542123 3.057794 1.778375 0.000000 25 H 3.377851 2.429151 1.774472 1.767546 0.000000 Stoichiometry C7H16O2 Framework group C1[X(C7H16O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578505 -0.158461 0.443449 2 6 0 1.225899 0.522392 0.246542 3 6 0 0.024468 -0.451865 0.023520 4 6 0 -1.256647 0.374703 -0.308934 5 6 0 -1.654244 1.444833 0.716557 6 1 0 -2.578781 1.941347 0.394673 7 1 0 -1.839855 1.001377 1.699386 8 1 0 -0.895296 2.227845 0.831239 9 8 0 -2.330954 -0.560908 -0.459707 10 1 0 -3.106410 -0.068299 -0.768547 11 1 0 -1.078063 0.868035 -1.278556 12 6 0 0.301000 -1.385008 -1.172885 13 1 0 -0.595330 -1.958166 -1.421811 14 1 0 0.600337 -0.803667 -2.051849 15 1 0 1.104541 -2.093051 -0.945631 16 6 0 -0.210188 -1.288021 1.298617 17 1 0 -1.142493 -1.852391 1.213275 18 1 0 0.603437 -2.003448 1.454751 19 1 0 -0.274827 -0.661275 2.196792 20 8 0 1.414737 1.415931 -0.861027 21 1 0 0.686011 2.053839 -0.863836 22 1 0 1.014844 1.108872 1.154949 23 1 0 2.561058 -0.860643 1.281812 24 1 0 2.881569 -0.696221 -0.459698 25 1 0 3.336226 0.604211 0.647723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491264 1.2260431 1.0735083 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14398 -19.13946 -10.23674 -10.23025 -10.19071 Alpha occ. eigenvalues -- -10.18457 -10.16757 -10.16515 -10.15704 -1.01819 Alpha occ. eigenvalues -- -1.01077 -0.80833 -0.74416 -0.72028 -0.67526 Alpha occ. eigenvalues -- -0.63498 -0.60834 -0.53338 -0.51470 -0.50052 Alpha occ. eigenvalues -- -0.45996 -0.44586 -0.43255 -0.41084 -0.39493 Alpha occ. eigenvalues -- -0.38945 -0.38123 -0.37997 -0.37496 -0.35773 Alpha occ. eigenvalues -- -0.34957 -0.33907 -0.32780 -0.31174 -0.30007 Alpha occ. eigenvalues -- -0.26911 -0.25680 Alpha virt. eigenvalues -- 0.05427 0.07693 0.10850 0.11668 0.12966 Alpha virt. eigenvalues -- 0.14615 0.15052 0.16259 0.16598 0.17164 Alpha virt. eigenvalues -- 0.17551 0.18685 0.19124 0.19900 0.21934 Alpha virt. eigenvalues -- 0.23066 0.24056 0.24590 0.24930 0.25454 Alpha virt. eigenvalues -- 0.26605 0.28940 0.29638 0.30961 0.49126 Alpha virt. eigenvalues -- 0.50775 0.52839 0.55135 0.55917 0.56701 Alpha virt. eigenvalues -- 0.59673 0.60319 0.62579 0.64340 0.65085 Alpha virt. eigenvalues -- 0.65943 0.70958 0.72892 0.74064 0.76211 Alpha virt. eigenvalues -- 0.79625 0.80511 0.83278 0.83795 0.86161 Alpha virt. eigenvalues -- 0.87485 0.87932 0.89221 0.90277 0.91108 Alpha virt. eigenvalues -- 0.91360 0.91544 0.93660 0.93975 0.94338 Alpha virt. eigenvalues -- 0.95436 0.97429 0.98220 0.98785 1.00793 Alpha virt. eigenvalues -- 1.02819 1.03781 1.06191 1.08248 1.09126 Alpha virt. eigenvalues -- 1.11288 1.18947 1.21665 1.32785 1.34104 Alpha virt. eigenvalues -- 1.36814 1.42203 1.43858 1.49060 1.52394 Alpha virt. eigenvalues -- 1.57493 1.60971 1.63027 1.66500 1.70503 Alpha virt. eigenvalues -- 1.72154 1.75959 1.78340 1.82010 1.82948 Alpha virt. eigenvalues -- 1.87006 1.88705 1.90996 1.91170 1.94201 Alpha virt. eigenvalues -- 1.97633 1.98159 2.03222 2.06083 2.09163 Alpha virt. eigenvalues -- 2.10811 2.14210 2.14872 2.18845 2.20650 Alpha virt. eigenvalues -- 2.22618 2.24072 2.25544 2.28504 2.30509 Alpha virt. eigenvalues -- 2.31483 2.36885 2.37394 2.39437 2.46064 Alpha virt. eigenvalues -- 2.49440 2.52330 2.57623 2.58530 2.64657 Alpha virt. eigenvalues -- 2.67092 2.77284 2.80453 2.84403 2.93607 Alpha virt. eigenvalues -- 2.99574 3.83071 3.84176 4.15004 4.24715 Alpha virt. eigenvalues -- 4.29933 4.35367 4.50164 4.51815 4.72019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127560 0.379258 -0.041210 0.004570 0.000040 -0.000002 2 C 0.379258 4.803415 0.336909 -0.038403 0.000111 0.000092 3 C -0.041210 0.336909 4.983887 0.361202 -0.040421 0.004782 4 C 0.004570 -0.038403 0.361202 4.834054 0.344025 -0.027101 5 C 0.000040 0.000111 -0.040421 0.344025 5.228652 0.361742 6 H -0.000002 0.000092 0.004782 -0.027101 0.361742 0.587862 7 H -0.000025 -0.000502 -0.008564 -0.026381 0.367833 -0.031435 8 H 0.000056 0.001890 -0.004357 -0.023213 0.337209 -0.029478 9 O -0.000031 0.002004 -0.048652 0.226849 -0.047612 -0.001899 10 H 0.000003 -0.000201 0.007173 -0.023222 -0.003518 0.005749 11 H -0.000069 -0.006621 -0.048775 0.357185 -0.068952 -0.004363 12 C -0.010347 -0.040621 0.366281 -0.049940 0.005805 -0.000133 13 H 0.000156 0.004859 -0.029949 -0.008884 0.000404 -0.000008 14 H -0.001008 -0.007681 -0.031367 -0.005186 -0.000035 0.000001 15 H 0.001901 -0.005610 -0.029193 0.004793 -0.000135 0.000002 16 C -0.004797 -0.041461 0.343061 -0.044731 -0.011963 0.000001 17 H -0.000004 0.003889 -0.026020 -0.009813 0.000046 -0.000054 18 H 0.000945 -0.004347 -0.029458 0.005284 0.000046 0.000001 19 H -0.000362 -0.005146 -0.031547 -0.004574 0.001608 -0.000026 20 O -0.056377 0.234440 -0.052086 -0.001685 -0.002442 0.000017 21 H 0.007639 -0.022079 -0.006126 0.006129 0.000467 -0.000183 22 H -0.050980 0.363223 -0.061622 -0.010411 0.004339 0.000003 23 H 0.362042 -0.028886 -0.001733 0.000034 -0.000002 0.000000 24 H 0.371303 -0.027767 -0.009844 -0.000050 0.000003 0.000000 25 H 0.365410 -0.024474 0.005184 -0.000108 0.000003 0.000000 7 8 9 10 11 12 1 C -0.000025 0.000056 -0.000031 0.000003 -0.000069 -0.010347 2 C -0.000502 0.001890 0.002004 -0.000201 -0.006621 -0.040621 3 C -0.008564 -0.004357 -0.048652 0.007173 -0.048775 0.366281 4 C -0.026381 -0.023213 0.226849 -0.023222 0.357185 -0.049940 5 C 0.367833 0.337209 -0.047612 -0.003518 -0.068952 0.005805 6 H -0.031435 -0.029478 -0.001899 0.005749 -0.004363 -0.000133 7 H 0.543767 -0.025777 0.001722 -0.000611 0.005819 0.000002 8 H -0.025777 0.595877 0.003939 -0.000137 0.000761 -0.000113 9 O 0.001722 0.003939 8.289666 0.230094 -0.035955 -0.006998 10 H -0.000611 -0.000137 0.230094 0.400898 -0.004921 0.000235 11 H 0.005819 0.000761 -0.035955 -0.004921 0.681310 -0.010343 12 C 0.000002 -0.000113 -0.006998 0.000235 -0.010343 5.175246 13 H -0.000003 -0.000021 0.012490 -0.000547 -0.000056 0.369545 14 H -0.000002 -0.000013 -0.000079 -0.000025 0.006074 0.364298 15 H 0.000001 -0.000004 0.000175 0.000010 -0.000058 0.366287 16 C 0.004033 0.000565 -0.007231 0.000371 0.007638 -0.059917 17 H 0.000887 0.000001 0.012605 -0.000526 0.000343 -0.002162 18 H -0.000113 -0.000005 0.000156 0.000005 -0.000129 -0.006752 19 H 0.002555 -0.000091 -0.000073 -0.000035 -0.000103 0.005698 20 O 0.000061 0.000681 0.000086 0.000010 0.009763 -0.005713 21 H -0.000009 0.005204 -0.000025 0.000001 0.003119 -0.000015 22 H -0.000107 0.000156 0.000010 0.000002 0.000701 0.006737 23 H -0.000002 0.000001 0.000000 0.000000 -0.000005 -0.000527 24 H 0.000000 -0.000001 0.000000 0.000000 0.000007 0.003974 25 H 0.000001 -0.000001 0.000000 0.000000 -0.000005 0.000107 13 14 15 16 17 18 1 C 0.000156 -0.001008 0.001901 -0.004797 -0.000004 0.000945 2 C 0.004859 -0.007681 -0.005610 -0.041461 0.003889 -0.004347 3 C -0.029949 -0.031367 -0.029193 0.343061 -0.026020 -0.029458 4 C -0.008884 -0.005186 0.004793 -0.044731 -0.009813 0.005284 5 C 0.000404 -0.000035 -0.000135 -0.011963 0.000046 0.000046 6 H -0.000008 0.000001 0.000002 0.000001 -0.000054 0.000001 7 H -0.000003 -0.000002 0.000001 0.004033 0.000887 -0.000113 8 H -0.000021 -0.000013 -0.000004 0.000565 0.000001 -0.000005 9 O 0.012490 -0.000079 0.000175 -0.007231 0.012605 0.000156 10 H -0.000547 -0.000025 0.000010 0.000371 -0.000526 0.000005 11 H -0.000056 0.006074 -0.000058 0.007638 0.000343 -0.000129 12 C 0.369545 0.364298 0.366287 -0.059917 -0.002162 -0.006752 13 H 0.544733 -0.027667 -0.029435 -0.002862 0.002549 -0.000188 14 H -0.027667 0.563138 -0.029899 0.005775 -0.000082 0.000054 15 H -0.029435 -0.029899 0.584125 -0.005748 -0.000215 0.004550 16 C -0.002862 0.005775 -0.005748 5.190028 0.367490 0.367992 17 H 0.002549 -0.000082 -0.000215 0.367490 0.534977 -0.028074 18 H -0.000188 0.000054 0.004550 0.367992 -0.028074 0.577662 19 H -0.000054 -0.000182 0.000035 0.363160 -0.028990 -0.032447 20 O 0.000043 0.011130 0.000131 0.002966 -0.000055 -0.000008 21 H -0.000009 -0.000480 -0.000014 -0.000014 0.000002 -0.000001 22 H -0.000153 0.000404 -0.000050 -0.001890 -0.000158 -0.000207 23 H -0.000024 0.000057 0.000237 0.001442 0.000032 0.002762 24 H -0.000080 0.001458 0.001806 0.000204 -0.000022 0.000159 25 H -0.000001 -0.000062 -0.000012 -0.000043 0.000002 -0.000055 19 20 21 22 23 24 1 C -0.000362 -0.056377 0.007639 -0.050980 0.362042 0.371303 2 C -0.005146 0.234440 -0.022079 0.363223 -0.028886 -0.027767 3 C -0.031547 -0.052086 -0.006126 -0.061622 -0.001733 -0.009844 4 C -0.004574 -0.001685 0.006129 -0.010411 0.000034 -0.000050 5 C 0.001608 -0.002442 0.000467 0.004339 -0.000002 0.000003 6 H -0.000026 0.000017 -0.000183 0.000003 0.000000 0.000000 7 H 0.002555 0.000061 -0.000009 -0.000107 -0.000002 0.000000 8 H -0.000091 0.000681 0.005204 0.000156 0.000001 -0.000001 9 O -0.000073 0.000086 -0.000025 0.000010 0.000000 0.000000 10 H -0.000035 0.000010 0.000001 0.000002 0.000000 0.000000 11 H -0.000103 0.009763 0.003119 0.000701 -0.000005 0.000007 12 C 0.005698 -0.005713 -0.000015 0.006737 -0.000527 0.003974 13 H -0.000054 0.000043 -0.000009 -0.000153 -0.000024 -0.000080 14 H -0.000182 0.011130 -0.000480 0.000404 0.000057 0.001458 15 H 0.000035 0.000131 -0.000014 -0.000050 0.000237 0.001806 16 C 0.363160 0.002966 -0.000014 -0.001890 0.001442 0.000204 17 H -0.028990 -0.000055 0.000002 -0.000158 0.000032 -0.000022 18 H -0.032447 -0.000008 -0.000001 -0.000207 0.002762 0.000159 19 H 0.591250 0.000027 -0.000018 0.006822 0.000306 0.000047 20 O 0.000027 8.298113 0.227003 -0.038395 0.003251 0.000257 21 H -0.000018 0.227003 0.395533 -0.008112 -0.000319 -0.000144 22 H 0.006822 -0.038395 -0.008112 0.679170 -0.000333 0.005898 23 H 0.000306 0.003251 -0.000319 -0.000333 0.573260 -0.028336 24 H 0.000047 0.000257 -0.000144 0.005898 -0.028336 0.550620 25 H -0.000042 0.002379 -0.000062 -0.005891 -0.027774 -0.029805 25 1 C 0.365410 2 C -0.024474 3 C 0.005184 4 C -0.000108 5 C 0.000003 6 H 0.000000 7 H 0.000001 8 H -0.000001 9 O 0.000000 10 H 0.000000 11 H -0.000005 12 C 0.000107 13 H -0.000001 14 H -0.000062 15 H -0.000012 16 C -0.000043 17 H 0.000002 18 H -0.000055 19 H -0.000042 20 O 0.002379 21 H -0.000062 22 H -0.005891 23 H -0.027774 24 H -0.029805 25 H 0.562254 Mulliken charges: 1 1 C -0.455669 2 C 0.123710 3 C 0.092447 4 C 0.129576 5 C -0.477254 6 H 0.134429 7 H 0.166851 8 H 0.136872 9 O -0.631240 10 H 0.389192 11 H 0.107634 12 C -0.470634 13 H 0.165162 14 H 0.151378 15 H 0.136320 16 C -0.474069 17 H 0.173351 18 H 0.142168 19 H 0.132183 20 O -0.633596 21 H 0.392514 22 H 0.110845 23 H 0.144519 24 H 0.160314 25 H 0.152996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002159 2 C 0.234555 3 C 0.092447 4 C 0.237210 5 C -0.039101 9 O -0.242048 12 C -0.017774 16 C -0.026366 20 O -0.241081 Electronic spatial extent (au): = 1326.6519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5961 Y= 1.4647 Z= 0.6284 Tot= 2.2556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4782 YY= -57.0450 ZZ= -58.7194 XY= -5.8800 XZ= 4.0366 YZ= -0.2681 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9360 YY= 0.3692 ZZ= -1.3052 XY= -5.8800 XZ= 4.0366 YZ= -0.2681 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0160 YYY= 11.4085 ZZZ= -5.0229 XYY= -2.0602 XXY= 3.6876 XXZ= -5.0009 XZZ= -5.9238 YZZ= 2.2010 YYZ= -2.7260 XYZ= 4.8692 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -826.9068 YYYY= -462.2475 ZZZZ= -328.4417 XXXY= -13.2840 XXXZ= 36.0160 YYYX= 11.1197 YYYZ= -12.9591 ZZZX= 3.9302 ZZZY= -4.8179 XXYY= -242.5495 XXZZ= -203.6989 YYZZ= -136.0613 XXYZ= 1.6461 YYXZ= 5.2645 ZZXY= 0.3213 N-N= 5.272442002169D+02 E-N=-2.048224728835D+03 KE= 4.228247009119D+02 B after Tr= 0.014871 -0.014794 0.002140 Rot= 0.999976 -0.005707 0.003242 0.002418 Ang= -0.80 deg. Final structure in terms of initial Z-matrix: 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 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 O,4,B8,3,A7,2,D6,0 H,9,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 C,3,B11,2,A10,1,D9,0 H,12,B12,3,A11,2,D10,0 H,12,B13,3,A12,2,D11,0 H,12,B14,3,A13,2,D12,0 C,3,B15,2,A14,1,D13,0 H,16,B16,3,A15,2,D14,0 H,16,B17,3,A16,2,D15,0 H,16,B18,3,A17,2,D16,0 O,2,B19,1,A18,3,D17,0 H,20,B20,2,A19,1,D18,0 H,2,B21,1,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 Variables: B1=1.52704875 B2=1.56280191 B3=1.56044795 B4=1.53456548 B5=1.0976821 B6=1.09410158 B7=1.09647738 B8=1.43256239 B9=0.96921559 B10=1.10246817 B11=1.54227467 B12=1.09264955 B13=1.09550798 B14=1.09482741 B15=1.54275485 B16=1.09315559 B17=1.09462321 B18=1.09713586 B19=1.43554228 B20=0.96849195 B21=1.10168345 B22=1.09371649 B23=1.09394157 B24=1.09432069 A1=114.92276739 A2=109.3500524 A3=116.08640417 A4=109.7366073 A5=111.19889374 A6=112.86410088 A7=106.98686753 A8=107.55336461 A9=106.94291065 A10=110.49026715 A11=110.30532066 A12=110.50714558 A13=111.21497464 A14=109.68578886 A15=110.18253694 A16=111.04302801 A17=112.08428083 A18=105.09921071 A19=108.25432127 A20=107.50082681 A21=111.77491429 A22=110.98421845 A23=109.06538588 D1=-174.17204683 D2=-55.77525495 D3=-178.47459499 D4=-59.43513758 D5=62.42121991 D6=-178.15108971 D7=-173.43717504 D8=65.48235285 D9=-55.91614028 D10=-171.42026522 D11=-51.26345255 D12=68.68946954 D13=65.39986429 D14=170.81752912 D15=-69.67152185 D16=50.55568022 D17=-123.93808206 D18=-163.45592931 D19=119.73522949 D20=-56.93890847 D21=64.67451977 D22=-176.7673548 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C7H16O2\BESSELMAN\23-Jun-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H16O2 3,3-dimethy l-2,4-pentanediol\\0,1\C,-0.1180817779,-0.16534835,-0.0147042612\C,0.0 201106029,0.0002388032,1.4970370041\C,1.4908770488,0.0294314065,2.0246 198474\C,1.4801254724,0.0529590365,3.5848533724\C,0.6839849598,1.19122 39296,4.2370838089\H,0.7686117095,1.1242281154,5.329446322\H,1.0699797 835,2.1687892947,3.933057135\H,-0.3853748074,1.1549399401,3.9974678546 \O,2.8457796509,0.1233232239,4.0117872521\H,2.8554084149,0.0328906291, 4.9767266773\H,1.0541475555,-0.9078591466,3.9177306628\C,2.2483108168, -1.2391985431,1.5824849178\H,3.222136002,-1.2905098327,2.0753486803\H, 1.6768717561,-2.1372353803,1.8415697757\H,2.4147399396,-1.2443489323,0 .5003934784\C,2.2104378172,1.2844505356,1.4886610682\H,3.1808478778,1. 4007963348,1.9783110579\H,2.3842600725,1.2075869292,0.4106639486\H,1.6 306139052,2.1990857501,1.6645978277\O,-0.7394755524,-1.0787359684,2.06 23899458\H,-0.9049128699,-0.8771665575,2.9951154765\H,-0.4505762215,0. 9582421458,1.7697821709\H,0.4139054888,0.6199802342,-0.5591896401\H,0. 2630547546,-1.1382144911,-0.338702074\H,-1.1774687793,-0.1153938252,-0 .2844105789\\Version=EM64L-G09RevD.01\State=1-A\HF=-426.8093182\RMSD=9 .224e-09\RMSF=1.232e-05\Dipole=-0.1873918,0.4169169,0.7606462\Quadrupo le=-3.2272742,-2.1951575,5.4224317,-1.9103877,-1.172377,-1.2512081\PG= C01 [X(C7H16O2)]\\@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 19 minutes 4.5 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 13:32:45 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/385178/Gau-23322.chk" ------------------------------------ C7H16O2 3,3-dimethyl-2,4-pentanediol ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1035182182,-0.1338369688,-0.0225754833 C,0,0.0346741626,0.0317501844,1.489165782 C,0,1.5054406085,0.0609427877,2.0167486252 C,0,1.4946890321,0.0844704177,3.5769821502 C,0,0.6985485195,1.2227353108,4.2292125867 H,0,0.7831752692,1.1557394966,5.3215750998 H,0,1.0845433432,2.2003006759,3.9251859129 H,0,-0.3708112477,1.1864513212,3.9895966325 O,0,2.8603432106,0.1548346051,4.0039160299 H,0,2.8699719746,0.0644020102,4.9688554551 H,0,1.0687111152,-0.8763477655,3.9098594406 C,0,2.2628743765,-1.2076871619,1.5746136956 H,0,3.2366995617,-1.2589984515,2.0674774582 H,0,1.6914353159,-2.1057239992,1.8336985535 H,0,2.4293034993,-1.2128375511,0.4925222562 C,0,2.225001377,1.3159619168,1.480789846 H,0,3.1954114376,1.4323077159,1.9704398357 H,0,2.3988236322,1.2390983104,0.4027927264 H,0,1.6451774649,2.2305971313,1.6567266055 O,0,-0.7249119927,-1.0472245873,2.0545187236 H,0,-0.8903493102,-0.8456551763,2.9872442543 H,0,-0.4360126618,0.9897535269,1.7619109487 H,0,0.4284690485,0.6514916154,-0.5670608623 H,0,0.2776183143,-1.1067031099,-0.3465732962 H,0,-1.1629052196,-0.083882444,-0.2922818011 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.527 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.0937 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.0943 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5628 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.4355 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.1017 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5604 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5423 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.5428 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5346 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.4326 calculate D2E/DX2 analytically ! ! R13 R(4,11) 1.1025 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0977 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0965 calculate D2E/DX2 analytically ! ! R17 R(9,10) 0.9692 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0926 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.0948 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0932 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0946 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R24 R(20,21) 0.9685 calculate D2E/DX2 analytically ! ! A1 A(2,1,23) 111.7749 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 110.9842 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 109.0654 calculate D2E/DX2 analytically ! ! A4 A(23,1,24) 108.763 calculate D2E/DX2 analytically ! ! A5 A(23,1,25) 108.3851 calculate D2E/DX2 analytically ! ! A6 A(24,1,25) 107.7513 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.9228 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 105.0992 calculate D2E/DX2 analytically ! ! A9 A(1,2,22) 107.5008 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 112.2753 calculate D2E/DX2 analytically ! ! A11 A(3,2,22) 107.5935 calculate D2E/DX2 analytically ! ! A12 A(20,2,22) 109.2702 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.3501 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 110.4903 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 109.6858 calculate D2E/DX2 analytically ! ! A16 A(4,3,12) 107.6032 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 109.7736 calculate D2E/DX2 analytically ! ! A18 A(12,3,16) 109.9073 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 116.0864 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 106.9869 calculate D2E/DX2 analytically ! ! A21 A(3,4,11) 106.9429 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 109.3583 calculate D2E/DX2 analytically ! ! A23 A(5,4,11) 108.5213 calculate D2E/DX2 analytically ! ! A24 A(9,4,11) 108.7332 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.7366 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 111.1989 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 112.8641 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 107.6899 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 106.8965 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 108.2348 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 107.5534 calculate D2E/DX2 analytically ! ! A32 A(3,12,13) 110.3053 calculate D2E/DX2 analytically ! ! A33 A(3,12,14) 110.5071 calculate D2E/DX2 analytically ! ! A34 A(3,12,15) 111.215 calculate D2E/DX2 analytically ! ! A35 A(13,12,14) 108.6461 calculate D2E/DX2 analytically ! ! A36 A(13,12,15) 108.0665 calculate D2E/DX2 analytically ! ! A37 A(14,12,15) 108.01 calculate D2E/DX2 analytically ! ! A38 A(3,16,17) 110.1825 calculate D2E/DX2 analytically ! ! A39 A(3,16,18) 111.043 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 112.0843 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 107.9163 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 107.9743 calculate D2E/DX2 analytically ! ! A43 A(18,16,19) 107.4807 calculate D2E/DX2 analytically ! ! A44 A(2,20,21) 108.2543 calculate D2E/DX2 analytically ! ! D1 D(23,1,2,3) -56.9389 calculate D2E/DX2 analytically ! ! D2 D(23,1,2,20) 179.123 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,22) 62.7963 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,3) 64.6745 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,20) -59.2636 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,22) -175.5903 calculate D2E/DX2 analytically ! ! D7 D(25,1,2,3) -176.7674 calculate D2E/DX2 analytically ! ! D8 D(25,1,2,20) 59.2946 calculate D2E/DX2 analytically ! ! D9 D(25,1,2,22) -57.0321 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -174.172 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,12) -55.9161 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,16) 65.3999 calculate D2E/DX2 analytically ! ! D13 D(20,2,3,4) -54.1228 calculate D2E/DX2 analytically ! ! D14 D(20,2,3,12) 64.1331 calculate D2E/DX2 analytically ! ! D15 D(20,2,3,16) -174.5509 calculate D2E/DX2 analytically ! ! D16 D(22,2,3,4) 66.1441 calculate D2E/DX2 analytically ! ! D17 D(22,2,3,12) -175.6 calculate D2E/DX2 analytically ! ! D18 D(22,2,3,16) -54.284 calculate D2E/DX2 analytically ! ! D19 D(1,2,20,21) -163.4559 calculate D2E/DX2 analytically ! ! D20 D(3,2,20,21) 70.9399 calculate D2E/DX2 analytically ! ! D21 D(22,2,20,21) -48.3504 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -55.7753 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,9) -178.1511 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 65.4824 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) -175.8185 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,9) 61.8057 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,11) -54.5609 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,5) 64.5992 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,9) -57.7767 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,11) -174.1432 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,13) -171.4203 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,14) -51.2635 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,15) 68.6895 calculate D2E/DX2 analytically ! ! D34 D(4,3,12,13) -52.102 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,14) 68.0548 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,15) -171.9923 calculate D2E/DX2 analytically ! ! D37 D(16,3,12,13) 67.3951 calculate D2E/DX2 analytically ! ! D38 D(16,3,12,14) -172.448 calculate D2E/DX2 analytically ! ! D39 D(16,3,12,15) -52.4951 calculate D2E/DX2 analytically ! ! D40 D(2,3,16,17) 170.8175 calculate D2E/DX2 analytically ! ! D41 D(2,3,16,18) -69.6715 calculate D2E/DX2 analytically ! ! D42 D(2,3,16,19) 50.5557 calculate D2E/DX2 analytically ! ! D43 D(4,3,16,17) 50.647 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,18) 170.1579 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,19) -69.6149 calculate D2E/DX2 analytically ! ! D46 D(12,3,16,17) -67.5164 calculate D2E/DX2 analytically ! ! D47 D(12,3,16,18) 51.9946 calculate D2E/DX2 analytically ! ! D48 D(12,3,16,19) 172.2218 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) -178.4746 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,7) -59.4351 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,8) 62.4212 calculate D2E/DX2 analytically ! ! D52 D(9,4,5,6) -57.357 calculate D2E/DX2 analytically ! ! D53 D(9,4,5,7) 61.6825 calculate D2E/DX2 analytically ! ! D54 D(9,4,5,8) -176.4612 calculate D2E/DX2 analytically ! ! D55 D(11,4,5,6) 61.1133 calculate D2E/DX2 analytically ! ! D56 D(11,4,5,7) -179.8472 calculate D2E/DX2 analytically ! ! D57 D(11,4,5,8) -57.9909 calculate D2E/DX2 analytically ! ! D58 D(3,4,9,10) -173.4372 calculate D2E/DX2 analytically ! ! D59 D(5,4,9,10) 60.0741 calculate D2E/DX2 analytically ! ! D60 D(11,4,9,10) -58.264 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 -0.103518 -0.133837 -0.022575 2 6 0 0.034674 0.031750 1.489166 3 6 0 1.505441 0.060943 2.016749 4 6 0 1.494689 0.084470 3.576982 5 6 0 0.698549 1.222735 4.229213 6 1 0 0.783175 1.155739 5.321575 7 1 0 1.084543 2.200301 3.925186 8 1 0 -0.370811 1.186451 3.989597 9 8 0 2.860343 0.154835 4.003916 10 1 0 2.869972 0.064402 4.968855 11 1 0 1.068711 -0.876348 3.909859 12 6 0 2.262874 -1.207687 1.574614 13 1 0 3.236700 -1.258998 2.067477 14 1 0 1.691435 -2.105724 1.833699 15 1 0 2.429303 -1.212838 0.492522 16 6 0 2.225001 1.315962 1.480790 17 1 0 3.195411 1.432308 1.970440 18 1 0 2.398824 1.239098 0.402793 19 1 0 1.645177 2.230597 1.656727 20 8 0 -0.724912 -1.047225 2.054519 21 1 0 -0.890349 -0.845655 2.987244 22 1 0 -0.436013 0.989754 1.761911 23 1 0 0.428469 0.651492 -0.567061 24 1 0 0.277618 -1.106703 -0.346573 25 1 0 -1.162905 -0.083882 -0.292282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527049 0.000000 3 C 2.604905 1.562802 0.000000 4 C 3.944457 2.548215 1.560448 0.000000 5 C 4.534457 3.060561 2.625992 1.534565 0.000000 6 H 5.568589 4.063369 3.555577 2.167366 1.097682 7 H 4.737564 3.426227 2.897609 2.183164 1.094102 8 H 4.232273 2.783866 2.946052 2.205607 1.096477 9 O 5.008038 3.784643 2.406951 1.432562 2.421678 10 H 5.813375 4.488677 3.252213 1.956813 2.569803 11 H 4.170071 2.784534 2.157108 1.102468 2.155263 12 C 3.050243 2.551153 1.542275 2.503849 3.924406 13 H 4.097727 3.500492 2.177631 2.667979 4.156238 14 H 3.248992 2.726235 2.182326 2.806189 4.219355 15 H 2.800849 2.876899 2.190732 3.474249 4.784389 16 C 3.127943 2.539056 1.542755 2.538494 3.145247 17 H 4.160271 3.490479 2.176876 2.700019 3.373470 18 H 2.885759 2.868292 2.188844 3.496585 4.187206 19 H 3.386523 2.730701 2.203756 2.883728 2.920544 20 O 2.352600 1.435542 2.490770 2.919804 3.450833 21 H 3.191364 1.967167 2.739268 2.627039 2.888827 22 H 2.134807 1.101683 2.167227 2.800291 2.725635 23 H 1.093716 2.183397 2.860889 4.316414 4.837717 24 H 1.093942 2.173715 2.907961 4.277200 5.151823 25 H 1.094321 2.149680 3.531666 4.697058 5.061242 6 7 8 9 10 6 H 0.000000 7 H 1.769699 0.000000 8 H 1.762610 1.774851 0.000000 9 O 2.655685 2.709907 3.391872 0.000000 10 H 2.381207 2.973056 3.566598 0.969216 0.000000 11 H 2.490753 3.076727 2.516689 2.069331 2.291511 12 C 4.670655 4.304420 4.301202 2.848674 3.675276 13 H 4.737076 4.477679 4.763287 2.427007 3.209965 14 H 4.860799 4.825400 4.442879 3.344595 3.990940 15 H 5.624913 5.024049 5.082003 3.792916 4.675798 16 C 4.105626 2.838621 3.612358 2.849218 3.761514 17 H 4.138294 2.977685 4.105531 2.424713 3.311733 18 H 5.178000 3.880528 4.531977 3.789026 4.738230 19 H 3.915288 2.336907 3.255262 3.360761 4.142791 20 O 4.219127 4.161724 2.976445 4.254310 4.759439 21 H 3.500766 3.749371 2.324669 4.012767 4.346838 22 H 3.766322 2.908139 2.237303 4.073038 4.697904 23 H 5.920821 4.796824 4.657055 5.201395 6.078814 24 H 6.123899 5.462173 4.947867 5.214279 6.028729 25 H 6.069537 5.296749 4.536038 5.890741 6.630660 11 12 13 14 15 11 H 0.000000 12 C 2.643707 0.000000 13 H 2.870708 1.092650 0.000000 14 H 2.491906 1.095508 1.777481 0.000000 15 H 3.693593 1.094827 1.770453 1.772131 0.000000 16 C 3.470390 2.525677 2.828101 3.480973 2.722726 17 H 3.689728 2.827698 2.693371 3.846857 3.125373 18 H 4.306255 2.716322 3.116681 3.706174 2.453766 19 H 3.880983 3.494294 3.857322 4.340177 3.718530 20 O 2.586227 3.030334 3.967289 2.647247 3.523682 21 H 2.165659 3.474106 4.248453 3.095812 4.168759 22 H 3.218728 3.485372 4.317299 3.756750 3.830508 23 H 4.773575 3.377626 4.298479 3.867941 2.932879 24 H 4.335448 2.764489 3.821910 2.783973 2.311946 25 H 4.823495 4.060074 5.128926 4.093274 3.846352 16 17 18 19 20 16 C 0.000000 17 H 1.093156 0.000000 18 H 1.094623 1.769011 0.000000 19 H 1.097136 1.771696 1.767315 0.000000 20 O 3.823062 4.639406 4.208705 4.064441 0.000000 21 H 4.080123 4.787113 4.673783 4.202678 0.968492 22 H 2.695633 3.664230 3.153676 2.425306 2.078067 23 H 2.804058 3.834652 2.273366 2.986500 3.329956 24 H 3.605671 4.508730 3.250207 4.125652 2.602662 25 H 4.072009 5.139423 3.862553 4.128048 2.574362 21 22 23 24 25 21 H 0.000000 22 H 2.253129 0.000000 23 H 4.076005 2.507162 0.000000 24 H 3.542123 3.057794 1.778375 0.000000 25 H 3.377851 2.429151 1.774472 1.767546 0.000000 Stoichiometry C7H16O2 Framework group C1[X(C7H16O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578505 -0.158461 0.443449 2 6 0 1.225899 0.522392 0.246542 3 6 0 0.024468 -0.451865 0.023520 4 6 0 -1.256647 0.374703 -0.308934 5 6 0 -1.654244 1.444833 0.716557 6 1 0 -2.578781 1.941347 0.394673 7 1 0 -1.839855 1.001377 1.699386 8 1 0 -0.895296 2.227845 0.831239 9 8 0 -2.330954 -0.560908 -0.459707 10 1 0 -3.106410 -0.068299 -0.768547 11 1 0 -1.078063 0.868035 -1.278556 12 6 0 0.301000 -1.385008 -1.172885 13 1 0 -0.595330 -1.958166 -1.421811 14 1 0 0.600337 -0.803667 -2.051849 15 1 0 1.104541 -2.093051 -0.945631 16 6 0 -0.210188 -1.288021 1.298617 17 1 0 -1.142493 -1.852391 1.213275 18 1 0 0.603437 -2.003448 1.454751 19 1 0 -0.274827 -0.661275 2.196792 20 8 0 1.414737 1.415931 -0.861027 21 1 0 0.686011 2.053839 -0.863836 22 1 0 1.014844 1.108872 1.154949 23 1 0 2.561058 -0.860643 1.281812 24 1 0 2.881569 -0.696221 -0.459698 25 1 0 3.336226 0.604211 0.647723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491264 1.2260431 1.0735083 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 527.2442002169 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 167 RedAO= T EigKep= 2.69D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/scratch/webmo-13362/385178/Gau-23322.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) = -426.809318242 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 167 NBasis= 167 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 167 NOA= 37 NOB= 37 NVA= 130 NVB= 130 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.17D-15 1.28D-09 XBig12= 5.04D+01 1.52D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.17D-15 1.28D-09 XBig12= 2.47D+00 1.53D-01. 75 vectors produced by pass 2 Test12= 6.17D-15 1.28D-09 XBig12= 1.89D-02 1.62D-02. 75 vectors produced by pass 3 Test12= 6.17D-15 1.28D-09 XBig12= 3.12D-05 7.35D-04. 75 vectors produced by pass 4 Test12= 6.17D-15 1.28D-09 XBig12= 2.83D-08 1.96D-05. 27 vectors produced by pass 5 Test12= 6.17D-15 1.28D-09 XBig12= 1.54D-11 3.95D-07. 3 vectors produced by pass 6 Test12= 6.17D-15 1.28D-09 XBig12= 8.75D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 405 with 78 vectors. Isotropic polarizability for W= 0.000000 80.77 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14398 -19.13946 -10.23674 -10.23025 -10.19071 Alpha occ. eigenvalues -- -10.18457 -10.16757 -10.16515 -10.15704 -1.01819 Alpha occ. eigenvalues -- -1.01077 -0.80833 -0.74416 -0.72028 -0.67526 Alpha occ. eigenvalues -- -0.63498 -0.60834 -0.53338 -0.51470 -0.50052 Alpha occ. eigenvalues -- -0.45996 -0.44586 -0.43255 -0.41084 -0.39493 Alpha occ. eigenvalues -- -0.38945 -0.38123 -0.37997 -0.37496 -0.35773 Alpha occ. eigenvalues -- -0.34957 -0.33907 -0.32780 -0.31174 -0.30007 Alpha occ. eigenvalues -- -0.26911 -0.25680 Alpha virt. eigenvalues -- 0.05427 0.07693 0.10850 0.11668 0.12966 Alpha virt. eigenvalues -- 0.14615 0.15052 0.16259 0.16598 0.17164 Alpha virt. eigenvalues -- 0.17551 0.18685 0.19124 0.19900 0.21934 Alpha virt. eigenvalues -- 0.23066 0.24056 0.24590 0.24930 0.25454 Alpha virt. eigenvalues -- 0.26605 0.28940 0.29638 0.30961 0.49126 Alpha virt. eigenvalues -- 0.50775 0.52839 0.55135 0.55917 0.56701 Alpha virt. eigenvalues -- 0.59673 0.60319 0.62579 0.64340 0.65085 Alpha virt. eigenvalues -- 0.65943 0.70958 0.72892 0.74064 0.76211 Alpha virt. eigenvalues -- 0.79625 0.80511 0.83278 0.83795 0.86161 Alpha virt. eigenvalues -- 0.87485 0.87932 0.89221 0.90277 0.91108 Alpha virt. eigenvalues -- 0.91360 0.91544 0.93660 0.93975 0.94338 Alpha virt. eigenvalues -- 0.95436 0.97429 0.98220 0.98785 1.00793 Alpha virt. eigenvalues -- 1.02819 1.03781 1.06191 1.08248 1.09126 Alpha virt. eigenvalues -- 1.11288 1.18947 1.21665 1.32785 1.34104 Alpha virt. eigenvalues -- 1.36814 1.42203 1.43858 1.49060 1.52394 Alpha virt. eigenvalues -- 1.57493 1.60971 1.63027 1.66500 1.70503 Alpha virt. eigenvalues -- 1.72154 1.75959 1.78340 1.82010 1.82948 Alpha virt. eigenvalues -- 1.87006 1.88705 1.90996 1.91170 1.94201 Alpha virt. eigenvalues -- 1.97633 1.98159 2.03222 2.06083 2.09163 Alpha virt. eigenvalues -- 2.10811 2.14210 2.14872 2.18845 2.20650 Alpha virt. eigenvalues -- 2.22618 2.24072 2.25544 2.28504 2.30509 Alpha virt. eigenvalues -- 2.31483 2.36885 2.37394 2.39437 2.46064 Alpha virt. eigenvalues -- 2.49440 2.52330 2.57623 2.58530 2.64657 Alpha virt. eigenvalues -- 2.67092 2.77284 2.80453 2.84403 2.93607 Alpha virt. eigenvalues -- 2.99574 3.83071 3.84176 4.15004 4.24715 Alpha virt. eigenvalues -- 4.29933 4.35367 4.50164 4.51815 4.72019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127560 0.379258 -0.041210 0.004570 0.000040 -0.000002 2 C 0.379258 4.803414 0.336909 -0.038403 0.000111 0.000092 3 C -0.041210 0.336909 4.983885 0.361203 -0.040421 0.004782 4 C 0.004570 -0.038403 0.361203 4.834054 0.344025 -0.027101 5 C 0.000040 0.000111 -0.040421 0.344025 5.228651 0.361742 6 H -0.000002 0.000092 0.004782 -0.027101 0.361742 0.587863 7 H -0.000025 -0.000502 -0.008564 -0.026381 0.367833 -0.031435 8 H 0.000056 0.001890 -0.004357 -0.023213 0.337209 -0.029478 9 O -0.000031 0.002004 -0.048652 0.226849 -0.047612 -0.001899 10 H 0.000003 -0.000201 0.007173 -0.023222 -0.003518 0.005749 11 H -0.000069 -0.006621 -0.048775 0.357185 -0.068952 -0.004363 12 C -0.010347 -0.040621 0.366281 -0.049940 0.005805 -0.000133 13 H 0.000156 0.004859 -0.029949 -0.008884 0.000404 -0.000008 14 H -0.001008 -0.007681 -0.031367 -0.005186 -0.000035 0.000001 15 H 0.001901 -0.005610 -0.029193 0.004793 -0.000135 0.000002 16 C -0.004797 -0.041461 0.343061 -0.044731 -0.011963 0.000001 17 H -0.000004 0.003889 -0.026020 -0.009813 0.000046 -0.000054 18 H 0.000945 -0.004347 -0.029458 0.005284 0.000046 0.000001 19 H -0.000362 -0.005146 -0.031547 -0.004574 0.001608 -0.000026 20 O -0.056377 0.234440 -0.052086 -0.001685 -0.002442 0.000017 21 H 0.007639 -0.022079 -0.006126 0.006129 0.000467 -0.000183 22 H -0.050980 0.363223 -0.061622 -0.010411 0.004339 0.000003 23 H 0.362042 -0.028886 -0.001733 0.000034 -0.000002 0.000000 24 H 0.371303 -0.027767 -0.009844 -0.000050 0.000003 0.000000 25 H 0.365410 -0.024474 0.005184 -0.000108 0.000003 0.000000 7 8 9 10 11 12 1 C -0.000025 0.000056 -0.000031 0.000003 -0.000069 -0.010347 2 C -0.000502 0.001890 0.002004 -0.000201 -0.006621 -0.040621 3 C -0.008564 -0.004357 -0.048652 0.007173 -0.048775 0.366281 4 C -0.026381 -0.023213 0.226849 -0.023222 0.357185 -0.049940 5 C 0.367833 0.337209 -0.047612 -0.003518 -0.068952 0.005805 6 H -0.031435 -0.029478 -0.001899 0.005749 -0.004363 -0.000133 7 H 0.543767 -0.025777 0.001722 -0.000611 0.005819 0.000002 8 H -0.025777 0.595877 0.003939 -0.000137 0.000761 -0.000113 9 O 0.001722 0.003939 8.289666 0.230094 -0.035955 -0.006998 10 H -0.000611 -0.000137 0.230094 0.400897 -0.004921 0.000235 11 H 0.005819 0.000761 -0.035955 -0.004921 0.681310 -0.010343 12 C 0.000002 -0.000113 -0.006998 0.000235 -0.010343 5.175246 13 H -0.000003 -0.000021 0.012490 -0.000547 -0.000056 0.369545 14 H -0.000002 -0.000013 -0.000079 -0.000025 0.006074 0.364298 15 H 0.000001 -0.000004 0.000175 0.000010 -0.000058 0.366287 16 C 0.004033 0.000565 -0.007231 0.000371 0.007638 -0.059917 17 H 0.000887 0.000001 0.012605 -0.000526 0.000343 -0.002162 18 H -0.000113 -0.000005 0.000156 0.000005 -0.000129 -0.006752 19 H 0.002555 -0.000091 -0.000073 -0.000035 -0.000103 0.005698 20 O 0.000061 0.000681 0.000086 0.000010 0.009763 -0.005713 21 H -0.000009 0.005204 -0.000025 0.000001 0.003119 -0.000015 22 H -0.000107 0.000156 0.000010 0.000002 0.000701 0.006737 23 H -0.000002 0.000001 0.000000 0.000000 -0.000005 -0.000527 24 H 0.000000 -0.000001 0.000000 0.000000 0.000007 0.003974 25 H 0.000001 -0.000001 0.000000 0.000000 -0.000005 0.000107 13 14 15 16 17 18 1 C 0.000156 -0.001008 0.001901 -0.004797 -0.000004 0.000945 2 C 0.004859 -0.007681 -0.005610 -0.041461 0.003889 -0.004347 3 C -0.029949 -0.031367 -0.029193 0.343061 -0.026020 -0.029458 4 C -0.008884 -0.005186 0.004793 -0.044731 -0.009813 0.005284 5 C 0.000404 -0.000035 -0.000135 -0.011963 0.000046 0.000046 6 H -0.000008 0.000001 0.000002 0.000001 -0.000054 0.000001 7 H -0.000003 -0.000002 0.000001 0.004033 0.000887 -0.000113 8 H -0.000021 -0.000013 -0.000004 0.000565 0.000001 -0.000005 9 O 0.012490 -0.000079 0.000175 -0.007231 0.012605 0.000156 10 H -0.000547 -0.000025 0.000010 0.000371 -0.000526 0.000005 11 H -0.000056 0.006074 -0.000058 0.007638 0.000343 -0.000129 12 C 0.369545 0.364298 0.366287 -0.059917 -0.002162 -0.006752 13 H 0.544733 -0.027667 -0.029435 -0.002862 0.002549 -0.000188 14 H -0.027667 0.563138 -0.029899 0.005775 -0.000082 0.000054 15 H -0.029435 -0.029899 0.584125 -0.005748 -0.000215 0.004550 16 C -0.002862 0.005775 -0.005748 5.190029 0.367490 0.367992 17 H 0.002549 -0.000082 -0.000215 0.367490 0.534978 -0.028074 18 H -0.000188 0.000054 0.004550 0.367992 -0.028074 0.577662 19 H -0.000054 -0.000182 0.000035 0.363160 -0.028990 -0.032447 20 O 0.000043 0.011130 0.000131 0.002966 -0.000055 -0.000008 21 H -0.000009 -0.000480 -0.000014 -0.000014 0.000002 -0.000001 22 H -0.000153 0.000404 -0.000050 -0.001890 -0.000158 -0.000207 23 H -0.000024 0.000057 0.000237 0.001442 0.000032 0.002762 24 H -0.000080 0.001458 0.001806 0.000204 -0.000022 0.000159 25 H -0.000001 -0.000062 -0.000012 -0.000043 0.000002 -0.000055 19 20 21 22 23 24 1 C -0.000362 -0.056377 0.007639 -0.050980 0.362042 0.371303 2 C -0.005146 0.234440 -0.022079 0.363223 -0.028886 -0.027767 3 C -0.031547 -0.052086 -0.006126 -0.061622 -0.001733 -0.009844 4 C -0.004574 -0.001685 0.006129 -0.010411 0.000034 -0.000050 5 C 0.001608 -0.002442 0.000467 0.004339 -0.000002 0.000003 6 H -0.000026 0.000017 -0.000183 0.000003 0.000000 0.000000 7 H 0.002555 0.000061 -0.000009 -0.000107 -0.000002 0.000000 8 H -0.000091 0.000681 0.005204 0.000156 0.000001 -0.000001 9 O -0.000073 0.000086 -0.000025 0.000010 0.000000 0.000000 10 H -0.000035 0.000010 0.000001 0.000002 0.000000 0.000000 11 H -0.000103 0.009763 0.003119 0.000701 -0.000005 0.000007 12 C 0.005698 -0.005713 -0.000015 0.006737 -0.000527 0.003974 13 H -0.000054 0.000043 -0.000009 -0.000153 -0.000024 -0.000080 14 H -0.000182 0.011130 -0.000480 0.000404 0.000057 0.001458 15 H 0.000035 0.000131 -0.000014 -0.000050 0.000237 0.001806 16 C 0.363160 0.002966 -0.000014 -0.001890 0.001442 0.000204 17 H -0.028990 -0.000055 0.000002 -0.000158 0.000032 -0.000022 18 H -0.032447 -0.000008 -0.000001 -0.000207 0.002762 0.000159 19 H 0.591250 0.000027 -0.000018 0.006822 0.000306 0.000047 20 O 0.000027 8.298113 0.227003 -0.038395 0.003251 0.000257 21 H -0.000018 0.227003 0.395533 -0.008112 -0.000319 -0.000144 22 H 0.006822 -0.038395 -0.008112 0.679170 -0.000333 0.005898 23 H 0.000306 0.003251 -0.000319 -0.000333 0.573260 -0.028336 24 H 0.000047 0.000257 -0.000144 0.005898 -0.028336 0.550620 25 H -0.000042 0.002379 -0.000062 -0.005891 -0.027774 -0.029805 25 1 C 0.365410 2 C -0.024474 3 C 0.005184 4 C -0.000108 5 C 0.000003 6 H 0.000000 7 H 0.000001 8 H -0.000001 9 O 0.000000 10 H 0.000000 11 H -0.000005 12 C 0.000107 13 H -0.000001 14 H -0.000062 15 H -0.000012 16 C -0.000043 17 H 0.000002 18 H -0.000055 19 H -0.000042 20 O 0.002379 21 H -0.000062 22 H -0.005891 23 H -0.027774 24 H -0.029805 25 H 0.562254 Mulliken charges: 1 1 C -0.455669 2 C 0.123710 3 C 0.092448 4 C 0.129575 5 C -0.477253 6 H 0.134429 7 H 0.166851 8 H 0.136872 9 O -0.631240 10 H 0.389192 11 H 0.107634 12 C -0.470634 13 H 0.165162 14 H 0.151378 15 H 0.136320 16 C -0.474069 17 H 0.173351 18 H 0.142168 19 H 0.132183 20 O -0.633596 21 H 0.392514 22 H 0.110845 23 H 0.144519 24 H 0.160314 25 H 0.152996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002159 2 C 0.234555 3 C 0.092448 4 C 0.237209 5 C -0.039101 9 O -0.242048 12 C -0.017774 16 C -0.026366 20 O -0.241081 APT charges: 1 1 C 0.027208 2 C 0.490011 3 C 0.030044 4 C 0.475541 5 C 0.009298 6 H -0.041213 7 H 0.000585 8 H -0.023320 9 O -0.584672 10 H 0.220551 11 H -0.095244 12 C 0.009917 13 H 0.014256 14 H -0.002560 15 H -0.026430 16 C 0.021473 17 H 0.015432 18 H -0.018279 19 H -0.027938 20 O -0.592477 21 H 0.226185 22 H -0.100440 23 H -0.004416 24 H -0.003425 25 H -0.020087 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000719 2 C 0.389571 3 C 0.030044 4 C 0.380296 5 C -0.054650 9 O -0.364121 12 C -0.004817 16 C -0.009313 20 O -0.366293 Electronic spatial extent (au): = 1326.6519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5961 Y= 1.4647 Z= 0.6284 Tot= 2.2556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4782 YY= -57.0450 ZZ= -58.7194 XY= -5.8800 XZ= 4.0366 YZ= -0.2681 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9360 YY= 0.3692 ZZ= -1.3052 XY= -5.8800 XZ= 4.0366 YZ= -0.2681 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0160 YYY= 11.4085 ZZZ= -5.0229 XYY= -2.0602 XXY= 3.6876 XXZ= -5.0009 XZZ= -5.9238 YZZ= 2.2010 YYZ= -2.7260 XYZ= 4.8692 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -826.9069 YYYY= -462.2475 ZZZZ= -328.4417 XXXY= -13.2840 XXXZ= 36.0160 YYYX= 11.1197 YYYZ= -12.9591 ZZZX= 3.9302 ZZZY= -4.8179 XXYY= -242.5495 XXZZ= -203.6989 YYZZ= -136.0613 XXYZ= 1.6461 YYXZ= 5.2645 ZZXY= 0.3213 N-N= 5.272442002169D+02 E-N=-2.048224730891D+03 KE= 4.228247027468D+02 Exact polarizability: 88.526 -3.127 79.461 1.174 -0.175 74.333 Approx polarizability: 114.044 -0.988 111.496 0.738 -2.389 107.043 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 --- -20.3638 0.0004 0.0008 0.0009 16.3566 27.5475 Low frequencies --- 75.6473 87.6211 191.9225 Diagonal vibrational polarizability: 28.2218328 27.5469840 56.5668196 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 -- 75.2189 87.5349 191.9174 Red. masses -- 2.7265 2.8096 1.5896 Frc consts -- 0.0091 0.0127 0.0345 IR Inten -- 1.4205 3.9056 2.4996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.16 -0.04 0.04 0.15 0.02 0.08 0.00 2 6 0.00 0.04 -0.05 -0.03 0.00 0.01 -0.02 -0.01 0.00 3 6 0.00 0.03 -0.02 0.00 -0.01 -0.05 0.00 -0.04 0.02 4 6 -0.02 0.03 0.05 -0.03 -0.03 -0.01 0.04 0.01 0.01 5 6 -0.07 -0.09 0.15 0.09 0.10 -0.10 0.07 0.00 0.05 6 1 -0.08 -0.08 0.19 -0.01 -0.03 -0.01 0.13 0.09 0.01 7 1 -0.07 -0.20 0.10 0.31 0.25 0.01 -0.03 -0.04 0.01 8 1 -0.09 -0.08 0.24 0.05 0.18 -0.38 0.12 -0.07 0.14 9 8 0.01 0.02 -0.07 -0.05 -0.04 0.21 -0.01 0.08 -0.04 10 1 -0.03 0.04 0.08 -0.05 -0.08 0.14 0.04 0.13 -0.10 11 1 -0.03 0.14 0.10 -0.12 -0.14 -0.09 0.08 0.03 0.03 12 6 -0.04 0.05 -0.04 0.02 0.07 -0.11 0.03 -0.04 0.02 13 1 -0.02 0.00 0.02 0.02 0.12 -0.19 -0.03 0.11 -0.12 14 1 -0.13 0.07 -0.06 0.08 0.13 -0.05 0.25 -0.05 0.09 15 1 0.02 0.10 -0.10 -0.01 0.02 -0.14 -0.12 -0.17 0.12 16 6 0.05 0.02 -0.02 0.01 -0.10 -0.11 -0.03 -0.07 -0.01 17 1 -0.03 0.12 0.07 0.06 -0.16 -0.17 0.15 -0.33 -0.20 18 1 -0.02 -0.08 -0.14 0.06 -0.04 -0.12 0.15 0.17 0.18 19 1 0.22 -0.01 0.01 -0.07 -0.15 -0.07 -0.40 -0.07 -0.03 20 8 0.10 -0.12 -0.16 0.03 -0.03 0.00 -0.10 -0.04 -0.04 21 1 0.07 -0.15 -0.35 -0.05 -0.12 -0.15 -0.08 -0.02 0.01 22 1 -0.06 0.16 -0.15 -0.11 0.03 -0.02 -0.02 0.01 -0.01 23 1 -0.09 0.24 0.33 -0.06 0.17 0.26 0.14 0.29 0.19 24 1 0.00 -0.18 0.31 0.00 -0.09 0.24 -0.05 -0.14 0.11 25 1 -0.02 0.07 0.03 -0.05 0.08 0.06 0.01 0.16 -0.27 4 5 6 A A A Frequencies -- 192.9513 231.0322 237.2690 Red. masses -- 1.6514 1.2022 1.2944 Frc consts -- 0.0362 0.0378 0.0429 IR Inten -- 2.6939 1.7230 2.2398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.05 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 2 6 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.01 3 6 0.00 -0.05 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 4 6 0.03 0.00 -0.01 0.01 -0.01 -0.02 -0.01 0.01 0.00 5 6 0.12 0.01 0.02 0.04 -0.02 -0.01 0.03 -0.03 0.06 6 1 0.06 -0.04 0.12 -0.06 -0.13 0.11 -0.16 -0.24 0.28 7 1 0.26 0.03 0.05 0.24 0.01 0.04 0.38 0.00 0.13 8 1 0.10 0.04 -0.10 -0.02 0.07 -0.16 -0.11 0.14 -0.20 9 8 -0.02 0.07 -0.04 0.00 0.00 -0.04 0.00 0.00 0.00 10 1 0.03 0.12 -0.07 0.01 0.01 -0.02 0.04 -0.03 -0.12 11 1 0.07 0.01 0.00 0.02 -0.01 -0.02 -0.02 0.03 0.01 12 6 -0.01 -0.08 0.02 -0.02 -0.03 0.00 0.09 0.02 0.02 13 1 0.09 -0.34 0.27 -0.09 0.12 -0.10 0.04 0.20 -0.22 14 1 -0.35 -0.09 -0.11 0.15 -0.05 0.04 0.40 0.02 0.12 15 1 0.24 0.16 -0.08 -0.16 -0.17 0.05 -0.10 -0.13 0.18 16 6 0.00 -0.05 -0.01 0.03 0.02 0.02 -0.06 0.02 0.00 17 1 -0.12 0.12 0.07 -0.13 0.25 0.20 -0.09 0.07 -0.02 18 1 -0.12 -0.21 -0.14 -0.12 -0.19 -0.16 -0.10 -0.01 0.03 19 1 0.22 -0.09 0.03 0.38 0.02 0.05 -0.06 0.02 0.00 20 8 -0.08 -0.01 -0.01 -0.03 0.06 0.05 -0.01 -0.04 -0.06 21 1 -0.02 0.06 0.09 -0.10 -0.02 0.02 0.06 0.05 -0.01 22 1 -0.09 -0.01 -0.02 -0.01 -0.04 0.03 0.00 0.06 -0.03 23 1 -0.04 -0.05 -0.07 0.06 0.26 0.22 -0.11 -0.21 -0.18 24 1 0.15 0.26 0.00 -0.17 -0.32 0.13 0.05 0.20 -0.11 25 1 -0.09 0.12 0.26 0.05 0.02 -0.36 -0.04 -0.07 0.23 7 8 9 A A A Frequencies -- 249.9742 254.1308 286.3141 Red. masses -- 1.3130 1.1121 1.8136 Frc consts -- 0.0483 0.0423 0.0876 IR Inten -- 27.2033 23.8609 77.0891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 0.02 0.01 0.02 -0.02 -0.02 2 6 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.01 -0.02 0.04 3 6 -0.01 0.01 -0.03 0.00 -0.02 -0.02 0.01 0.01 0.07 4 6 -0.02 0.00 -0.02 0.00 -0.02 -0.02 0.03 0.03 0.02 5 6 0.02 -0.03 0.03 0.04 -0.02 0.00 -0.06 0.06 -0.05 6 1 -0.12 -0.18 0.21 0.20 0.21 -0.11 -0.13 -0.08 -0.07 7 1 0.31 0.00 0.09 -0.22 -0.08 -0.08 0.04 0.16 0.02 8 1 -0.08 0.10 -0.19 0.18 -0.18 0.21 -0.16 0.17 -0.18 9 8 0.01 -0.01 -0.05 -0.02 0.00 0.01 0.08 -0.01 -0.06 10 1 -0.17 0.08 0.53 -0.18 0.12 0.59 -0.16 0.10 0.71 11 1 -0.04 0.04 -0.01 -0.02 -0.02 -0.03 0.09 0.03 0.03 12 6 -0.03 -0.06 0.02 0.05 -0.02 -0.01 0.02 0.09 0.01 13 1 -0.01 -0.15 0.14 0.03 0.09 -0.16 0.05 0.04 0.00 14 1 -0.15 -0.12 -0.06 0.25 -0.03 0.05 -0.07 0.18 0.04 15 1 0.04 0.02 0.02 -0.06 -0.12 0.10 0.08 0.14 -0.08 16 6 -0.03 0.04 -0.02 -0.02 0.02 0.00 -0.01 -0.06 0.02 17 1 0.10 -0.16 -0.13 -0.11 0.15 0.07 -0.04 -0.01 0.00 18 1 0.10 0.22 0.15 -0.11 -0.10 -0.06 -0.04 -0.11 -0.04 19 1 -0.30 0.07 -0.06 0.15 0.03 0.00 0.04 -0.12 0.07 20 8 0.07 0.05 0.05 -0.01 0.01 0.00 -0.09 -0.09 -0.04 21 1 -0.14 -0.18 -0.21 -0.13 -0.13 -0.15 0.13 0.17 0.24 22 1 -0.01 -0.03 0.02 -0.04 -0.01 -0.01 0.06 0.03 0.02 23 1 0.02 0.03 0.01 -0.06 -0.07 -0.07 0.07 0.02 0.02 24 1 -0.01 -0.02 -0.01 0.05 0.13 -0.03 -0.05 -0.08 -0.01 25 1 0.00 0.01 -0.05 -0.05 0.02 0.15 0.05 -0.02 -0.12 10 11 12 A A A Frequencies -- 298.8692 306.9617 334.6706 Red. masses -- 1.3218 1.8128 2.2861 Frc consts -- 0.0696 0.1006 0.1509 IR Inten -- 62.3193 6.0897 2.0063 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.06 0.01 -0.02 -0.05 0.16 0.14 0.01 2 6 0.01 -0.01 0.04 0.02 0.01 0.00 0.06 -0.03 0.00 3 6 0.00 -0.01 0.05 0.00 0.03 -0.01 0.02 -0.01 -0.02 4 6 -0.01 0.01 0.04 0.00 0.01 -0.01 0.02 0.02 0.00 5 6 -0.04 0.04 -0.02 0.04 -0.02 0.04 -0.07 -0.01 0.00 6 1 -0.07 -0.02 -0.05 0.08 0.06 0.05 -0.10 -0.08 -0.03 7 1 -0.02 0.10 0.01 -0.01 -0.08 0.00 -0.06 -0.03 -0.01 8 1 -0.07 0.08 -0.08 0.10 -0.09 0.12 -0.13 0.05 0.03 9 8 -0.01 0.03 -0.03 0.04 -0.05 0.06 0.05 -0.03 0.05 10 1 0.05 0.02 -0.19 0.05 -0.12 -0.08 0.02 -0.07 0.07 11 1 0.02 -0.01 0.03 -0.07 0.00 -0.02 -0.01 0.02 0.00 12 6 0.00 0.04 0.02 0.11 0.04 0.01 -0.14 -0.07 -0.01 13 1 0.01 0.04 -0.02 0.24 -0.22 0.13 -0.26 0.14 -0.03 14 1 0.01 0.08 0.05 -0.14 0.08 -0.05 0.03 -0.15 -0.01 15 1 0.01 0.04 -0.01 0.32 0.27 -0.04 -0.31 -0.25 0.03 16 6 0.00 -0.06 0.02 -0.20 0.04 -0.04 -0.14 -0.03 -0.06 17 1 -0.04 0.01 0.03 -0.28 0.19 -0.12 -0.25 0.15 -0.11 18 1 -0.04 -0.13 -0.07 -0.32 -0.10 0.02 -0.27 -0.18 -0.08 19 1 0.09 -0.11 0.06 -0.17 0.03 -0.03 -0.05 -0.06 -0.02 20 8 0.02 -0.04 0.03 -0.02 0.00 -0.01 0.06 0.00 0.01 21 1 -0.43 -0.56 -0.52 -0.10 -0.10 -0.08 0.19 0.15 0.17 22 1 0.02 -0.01 0.04 0.07 0.01 0.01 0.02 -0.04 -0.01 23 1 0.13 -0.03 -0.11 0.07 0.16 0.11 0.26 0.12 0.00 24 1 0.04 0.14 -0.12 -0.12 -0.24 0.04 0.24 0.20 -0.01 25 1 0.01 0.07 -0.03 0.07 -0.01 -0.31 0.03 0.26 0.02 13 14 15 A A A Frequencies -- 343.0537 366.5641 408.8109 Red. masses -- 2.7051 2.6952 2.8864 Frc consts -- 0.1876 0.2134 0.2842 IR Inten -- 7.3769 13.0273 7.5021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.05 -0.14 -0.05 0.00 0.04 -0.07 0.07 2 6 -0.03 -0.03 0.01 -0.03 0.09 -0.03 0.02 -0.10 -0.03 3 6 0.01 -0.01 0.00 0.02 0.06 0.01 0.05 -0.03 -0.11 4 6 0.07 -0.01 0.00 0.06 0.06 0.04 0.06 0.09 0.00 5 6 0.13 0.00 0.01 -0.02 0.07 0.02 -0.14 0.02 0.02 6 1 0.18 0.10 0.02 0.02 0.07 -0.07 -0.25 -0.22 -0.05 7 1 0.09 0.01 0.01 -0.11 0.06 0.00 -0.14 -0.07 -0.02 8 1 0.21 -0.09 0.02 -0.02 0.06 0.09 -0.36 0.22 0.12 9 8 0.17 -0.10 -0.04 0.17 -0.03 0.02 0.07 0.10 0.10 10 1 0.13 -0.21 -0.10 0.11 -0.15 -0.01 0.07 0.07 0.02 11 1 0.05 0.00 0.00 0.05 0.07 0.04 0.00 0.11 -0.01 12 6 -0.16 0.08 -0.11 -0.04 -0.09 0.11 0.08 -0.10 -0.08 13 1 -0.24 0.22 -0.11 -0.11 -0.02 0.20 0.10 -0.15 -0.06 14 1 -0.19 0.19 -0.04 0.04 -0.28 0.01 0.09 -0.16 -0.12 15 1 -0.20 -0.03 -0.29 -0.14 -0.15 0.24 0.09 -0.05 0.00 16 6 -0.04 0.10 0.07 0.00 -0.12 -0.10 0.04 0.11 -0.06 17 1 0.01 0.04 0.09 0.00 -0.09 -0.26 0.04 0.09 0.04 18 1 0.00 0.18 0.23 -0.02 -0.17 -0.24 0.04 0.14 0.05 19 1 -0.14 0.23 -0.03 -0.01 -0.31 0.03 0.05 0.25 -0.15 20 8 -0.10 -0.03 0.01 -0.01 0.09 -0.05 -0.14 -0.02 0.03 21 1 -0.26 -0.22 -0.12 -0.14 -0.05 -0.20 -0.33 -0.24 0.03 22 1 -0.05 -0.04 0.02 -0.03 0.11 -0.04 -0.04 -0.16 0.01 23 1 -0.10 -0.09 -0.03 -0.32 -0.09 -0.03 -0.04 -0.04 0.09 24 1 0.05 0.09 0.02 -0.19 -0.08 0.00 0.16 -0.10 0.12 25 1 -0.06 -0.01 0.21 -0.01 -0.21 0.09 0.00 -0.05 0.14 16 17 18 A A A Frequencies -- 475.8104 493.0566 507.8778 Red. masses -- 2.6423 2.9203 2.9862 Frc consts -- 0.3524 0.4183 0.4538 IR Inten -- 3.8794 4.1675 3.8672 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.18 -0.10 0.10 0.05 -0.03 0.04 2 6 -0.06 -0.09 0.04 0.16 0.02 -0.01 0.05 -0.03 -0.14 3 6 -0.09 0.06 -0.07 0.03 0.11 0.02 0.01 -0.11 0.00 4 6 -0.13 0.09 0.01 -0.09 0.00 -0.06 -0.05 -0.06 0.18 5 6 0.01 0.15 0.09 0.03 -0.03 -0.02 -0.04 0.15 0.08 6 1 0.10 0.35 0.16 0.05 0.11 0.13 0.04 0.18 -0.10 7 1 0.03 0.21 0.12 0.11 -0.07 -0.03 -0.10 0.50 0.23 8 1 0.20 -0.02 0.00 0.14 -0.13 -0.05 0.05 0.11 -0.16 9 8 0.05 -0.11 -0.06 -0.10 -0.05 -0.04 -0.03 -0.06 -0.09 10 1 -0.07 -0.29 -0.05 -0.10 -0.04 -0.02 -0.02 -0.01 -0.03 11 1 -0.20 0.16 0.03 -0.15 -0.03 -0.08 0.00 0.04 0.23 12 6 0.04 -0.04 0.03 -0.05 0.06 0.10 0.05 -0.06 -0.08 13 1 0.10 -0.12 -0.01 -0.10 0.11 0.18 0.10 -0.09 -0.20 14 1 0.15 -0.16 -0.01 -0.02 -0.05 0.04 0.08 0.04 -0.01 15 1 0.03 0.03 0.26 -0.11 0.00 0.14 0.09 -0.02 -0.09 16 6 0.06 0.06 -0.09 0.02 0.01 -0.08 -0.05 -0.04 0.08 17 1 0.09 -0.01 0.05 0.04 0.00 -0.18 -0.09 0.03 0.06 18 1 0.14 0.12 -0.23 0.03 0.00 -0.18 -0.12 -0.09 0.24 19 1 0.18 0.04 -0.07 0.00 -0.13 0.02 -0.10 0.08 -0.01 20 8 0.00 -0.11 0.06 -0.13 0.04 -0.04 0.01 0.15 -0.05 21 1 0.11 0.02 0.12 -0.31 -0.16 0.08 -0.06 0.07 0.04 22 1 -0.05 -0.11 0.06 0.28 0.02 0.02 0.04 -0.07 -0.11 23 1 0.23 0.03 -0.01 -0.07 -0.09 0.10 -0.17 0.04 0.10 24 1 0.05 0.09 -0.05 0.31 -0.16 0.17 0.23 -0.14 0.16 25 1 -0.11 0.18 -0.10 0.22 -0.19 0.28 0.03 -0.05 0.15 19 20 21 A A A Frequencies -- 624.2215 710.0139 828.6668 Red. masses -- 2.6646 2.6806 2.1988 Frc consts -- 0.6117 0.7962 0.8896 IR Inten -- 13.6148 1.7628 2.4359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.04 -0.01 -0.02 -0.10 0.03 -0.05 2 6 0.03 0.13 0.15 -0.06 -0.13 -0.11 0.00 -0.10 -0.09 3 6 0.16 0.02 -0.02 -0.03 0.02 0.00 0.20 -0.01 0.03 4 6 0.02 -0.10 0.12 0.08 -0.11 0.14 -0.01 0.04 -0.08 5 6 0.00 0.02 0.03 0.03 -0.08 -0.03 -0.03 0.09 0.03 6 1 0.06 0.00 -0.17 0.07 -0.19 -0.32 -0.08 0.13 0.25 7 1 -0.10 0.29 0.14 -0.10 0.21 0.08 0.07 -0.14 -0.05 8 1 0.02 0.02 -0.13 -0.02 -0.01 -0.18 -0.03 0.06 0.18 9 8 -0.09 -0.03 -0.05 0.00 0.02 -0.01 -0.06 -0.04 -0.01 10 1 0.01 0.16 0.00 0.12 0.21 0.00 -0.08 -0.06 0.00 11 1 0.00 -0.03 0.15 0.13 -0.05 0.18 -0.04 -0.07 -0.13 12 6 0.02 -0.06 -0.06 -0.04 0.12 0.15 0.04 0.04 0.05 13 1 -0.14 0.08 0.18 0.01 0.07 0.08 -0.15 0.25 0.24 14 1 -0.08 -0.19 -0.18 0.03 0.11 0.17 -0.11 0.05 0.01 15 1 -0.08 -0.20 -0.15 -0.03 0.17 0.26 -0.04 -0.15 -0.21 16 6 0.02 0.09 -0.12 0.02 0.09 -0.14 0.06 -0.01 0.03 17 1 -0.05 0.23 -0.23 0.01 0.12 -0.20 -0.04 0.20 -0.31 18 1 -0.11 -0.02 0.06 -0.01 0.07 -0.16 -0.16 -0.21 0.25 19 1 -0.05 0.16 -0.18 0.00 0.08 -0.14 -0.15 -0.04 0.03 20 8 -0.04 -0.09 0.02 0.01 0.00 0.03 0.01 -0.03 0.04 21 1 0.05 0.01 0.00 0.00 -0.01 0.05 -0.01 -0.05 0.09 22 1 -0.02 0.17 0.11 -0.03 -0.20 -0.06 0.01 -0.16 -0.04 23 1 0.01 -0.09 -0.09 0.01 0.10 0.07 -0.17 0.13 0.03 24 1 -0.34 0.07 -0.13 0.25 -0.01 0.08 0.12 -0.01 0.05 25 1 0.16 -0.15 -0.10 -0.27 0.21 0.03 -0.26 0.16 0.03 22 23 24 A A A Frequencies -- 903.5684 932.9151 950.3186 Red. masses -- 2.0999 2.0388 1.9720 Frc consts -- 1.0101 1.0455 1.0493 IR Inten -- 3.0923 35.1425 12.2836 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.05 -0.03 0.09 -0.09 -0.01 -0.07 0.02 2 6 -0.04 -0.01 0.05 0.10 0.08 -0.06 -0.05 -0.04 0.02 3 6 -0.02 -0.12 0.00 -0.07 0.00 0.02 -0.01 0.15 0.01 4 6 0.09 -0.03 -0.06 0.09 -0.02 -0.01 0.10 -0.01 0.02 5 6 0.03 0.13 0.06 0.03 0.06 0.03 0.06 0.04 0.02 6 1 -0.10 -0.08 0.09 -0.05 -0.13 -0.03 -0.01 -0.20 -0.15 7 1 -0.04 -0.16 -0.08 -0.04 -0.09 -0.05 -0.09 -0.04 -0.04 8 1 -0.21 0.31 0.41 -0.15 0.21 0.24 -0.17 0.23 0.20 9 8 -0.05 -0.07 -0.02 -0.05 -0.06 -0.01 -0.07 -0.07 -0.02 10 1 -0.03 0.00 0.02 0.01 0.06 0.01 0.03 0.11 0.00 11 1 0.14 -0.20 -0.13 0.08 -0.11 -0.05 0.02 -0.06 -0.02 12 6 -0.03 0.02 0.09 -0.03 -0.03 -0.02 0.03 -0.02 -0.10 13 1 0.00 0.04 -0.05 0.09 -0.14 -0.20 -0.01 -0.03 0.04 14 1 -0.05 0.25 0.23 0.05 0.06 0.06 0.04 -0.22 -0.22 15 1 0.03 0.04 -0.05 0.05 0.09 0.05 -0.02 -0.04 0.03 16 6 0.00 0.02 -0.09 -0.03 0.02 -0.02 -0.03 0.04 0.09 17 1 -0.01 0.00 0.09 0.04 -0.12 0.09 0.05 -0.05 -0.14 18 1 0.04 0.08 -0.01 0.08 0.12 -0.20 0.03 0.03 -0.26 19 1 0.08 0.20 -0.22 0.06 -0.05 0.04 -0.05 -0.35 0.36 20 8 0.01 0.06 -0.06 -0.01 -0.09 0.10 0.00 0.03 -0.04 21 1 -0.02 0.03 -0.06 0.04 -0.05 0.07 -0.04 -0.01 -0.01 22 1 -0.23 0.05 -0.04 0.23 0.00 0.03 0.06 0.01 0.02 23 1 0.25 -0.15 -0.04 -0.58 0.22 0.01 0.32 -0.05 0.05 24 1 -0.19 0.07 -0.08 0.12 -0.16 0.12 0.14 0.08 -0.02 25 1 0.14 -0.08 -0.10 0.11 -0.12 0.18 -0.26 0.20 -0.06 25 26 27 A A A Frequencies -- 960.3255 1018.2118 1026.9598 Red. masses -- 1.5581 1.2746 1.4543 Frc consts -- 0.8466 0.7786 0.9037 IR Inten -- 1.9799 3.7402 13.7688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.02 -0.01 0.01 -0.06 -0.02 -0.03 2 6 0.01 0.01 -0.01 -0.02 0.02 -0.01 0.04 -0.01 0.07 3 6 0.02 0.02 -0.12 -0.01 0.02 0.02 -0.03 0.00 0.06 4 6 0.03 0.01 -0.01 0.01 -0.03 0.04 0.01 -0.07 0.01 5 6 0.03 0.00 0.02 -0.03 0.04 -0.04 -0.06 0.04 -0.02 6 1 0.02 -0.13 -0.14 -0.08 0.15 0.29 -0.07 0.22 0.30 7 1 -0.08 0.04 0.01 0.16 -0.22 -0.12 0.14 -0.11 -0.04 8 1 -0.09 0.12 0.06 0.07 -0.08 0.09 0.10 -0.13 0.02 9 8 -0.03 -0.03 -0.01 0.01 0.00 0.00 0.02 0.01 0.00 10 1 -0.01 0.01 0.00 0.07 0.11 0.00 0.11 0.15 0.02 11 1 -0.07 0.07 0.00 0.20 -0.23 -0.02 0.18 -0.22 -0.03 12 6 0.00 0.12 0.00 -0.07 0.02 -0.06 0.04 0.00 -0.03 13 1 -0.06 0.06 0.35 0.15 -0.27 -0.17 -0.07 0.08 0.16 14 1 0.06 -0.36 -0.29 0.18 -0.15 -0.08 -0.04 -0.13 -0.14 15 1 -0.13 0.09 0.38 0.00 0.24 0.38 -0.05 -0.11 -0.05 16 6 -0.02 -0.12 0.04 0.07 0.00 0.01 -0.05 -0.01 -0.06 17 1 -0.07 -0.09 0.37 -0.04 0.21 -0.24 -0.01 -0.13 0.30 18 1 0.00 -0.03 0.32 -0.14 -0.19 0.25 0.11 0.17 -0.06 19 1 0.07 0.25 -0.21 -0.14 0.03 -0.03 0.15 0.18 -0.18 20 8 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.03 -0.04 21 1 0.00 -0.01 0.00 0.02 0.02 -0.03 -0.03 -0.01 0.02 22 1 -0.03 -0.01 0.00 -0.06 0.01 -0.01 0.34 0.03 0.11 23 1 -0.04 0.01 0.00 0.05 -0.03 -0.01 0.02 0.09 0.07 24 1 0.00 -0.02 0.01 -0.02 0.00 -0.01 0.21 0.01 0.04 25 1 0.03 -0.02 0.01 0.05 -0.03 -0.03 -0.29 0.19 0.05 28 29 30 A A A Frequencies -- 1051.5928 1072.7324 1103.7322 Red. masses -- 2.3413 1.6198 2.2416 Frc consts -- 1.5254 1.0982 1.6089 IR Inten -- 35.6360 7.5120 7.9509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.06 0.04 0.02 -0.05 -0.06 0.05 0.05 0.02 2 6 0.20 -0.11 0.07 -0.05 0.05 0.08 -0.06 -0.07 -0.06 3 6 0.02 -0.01 0.01 -0.03 -0.02 0.06 0.02 -0.02 0.05 4 6 0.01 0.11 0.04 -0.03 0.11 0.05 0.05 0.16 0.17 5 6 0.03 -0.04 -0.04 0.07 -0.03 -0.04 -0.01 -0.02 -0.12 6 1 0.03 -0.09 -0.11 0.01 -0.23 -0.18 -0.06 0.07 0.18 7 1 0.00 -0.04 -0.05 -0.05 -0.13 -0.11 0.21 -0.33 -0.22 8 1 -0.01 0.00 -0.04 -0.09 0.11 0.07 0.11 -0.16 0.00 9 8 -0.04 -0.03 -0.01 -0.02 -0.01 -0.01 -0.06 -0.06 -0.01 10 1 -0.09 -0.11 -0.01 -0.20 -0.29 -0.01 -0.05 -0.03 0.00 11 1 -0.04 0.15 0.06 0.05 0.13 0.08 0.18 0.07 0.17 12 6 -0.06 -0.02 -0.01 0.00 -0.04 -0.01 0.06 0.01 -0.02 13 1 0.13 -0.21 -0.24 0.00 -0.02 -0.07 -0.07 0.13 0.20 14 1 0.11 0.06 0.10 0.00 0.05 0.05 -0.04 -0.11 -0.13 15 1 0.06 0.17 0.17 0.03 -0.03 -0.07 -0.03 -0.12 -0.07 16 6 0.01 -0.01 -0.02 0.06 -0.02 -0.05 -0.06 0.02 -0.02 17 1 -0.01 0.03 0.01 -0.06 0.16 -0.07 0.03 -0.13 0.13 18 1 -0.01 -0.02 0.08 -0.08 -0.11 0.26 0.11 0.17 -0.19 19 1 0.00 0.07 -0.07 -0.05 0.19 -0.20 0.11 -0.01 0.01 20 8 0.02 0.04 -0.08 -0.01 0.01 -0.01 0.00 0.01 0.01 21 1 -0.24 -0.25 0.42 0.12 0.15 -0.27 0.04 0.05 -0.09 22 1 0.20 -0.03 0.02 0.22 0.01 0.17 -0.26 -0.09 -0.09 23 1 0.04 -0.03 -0.04 -0.04 0.12 0.09 -0.14 -0.06 -0.08 24 1 -0.36 0.22 -0.12 0.37 -0.11 0.10 -0.21 -0.06 -0.01 25 1 -0.16 0.11 -0.12 -0.19 0.12 0.12 0.30 -0.20 0.01 31 32 33 A A A Frequencies -- 1128.3274 1146.5710 1189.6661 Red. masses -- 1.9790 2.2201 1.8219 Frc consts -- 1.4844 1.7196 1.5192 IR Inten -- 31.4834 92.8328 16.8038 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.06 -0.02 -0.10 0.04 0.01 0.02 0.02 2 6 -0.04 -0.06 0.13 0.01 0.15 -0.12 -0.01 -0.01 -0.06 3 6 0.05 -0.01 -0.04 0.04 0.03 -0.02 -0.09 -0.04 0.15 4 6 0.13 0.06 -0.08 0.12 0.09 0.00 0.07 0.04 -0.11 5 6 -0.08 -0.03 0.05 -0.06 -0.03 -0.01 -0.03 -0.04 0.08 6 1 0.06 0.23 0.05 0.04 0.20 0.08 0.09 0.06 -0.11 7 1 0.03 0.26 0.20 0.11 0.08 0.07 -0.06 0.29 0.22 8 1 0.14 -0.19 -0.27 0.13 -0.18 -0.17 0.03 -0.05 -0.18 9 8 -0.05 -0.05 0.02 -0.05 -0.06 0.01 -0.03 0.00 0.02 10 1 0.11 0.19 0.00 0.08 0.15 -0.01 -0.24 -0.35 -0.01 11 1 0.06 0.17 -0.04 0.01 0.19 0.03 0.51 -0.01 -0.05 12 6 -0.05 0.01 0.01 -0.03 -0.05 0.04 0.03 0.04 -0.06 13 1 0.06 -0.11 -0.11 0.03 -0.03 -0.20 -0.02 0.01 0.17 14 1 0.07 0.05 0.08 -0.01 0.19 0.19 0.02 -0.22 -0.23 15 1 0.03 0.14 0.14 0.09 0.05 -0.10 -0.08 -0.06 0.08 16 6 0.00 0.01 0.02 -0.03 -0.06 -0.01 0.03 0.02 -0.03 17 1 0.02 -0.02 -0.03 -0.04 -0.06 0.19 -0.01 0.11 -0.13 18 1 0.02 0.01 -0.06 0.04 0.04 0.10 -0.02 -0.02 0.00 19 1 0.00 -0.06 0.07 0.07 0.12 -0.13 -0.04 0.05 -0.07 20 8 0.00 0.03 -0.06 -0.03 -0.04 0.08 0.01 0.00 0.02 21 1 0.12 0.18 -0.33 0.01 -0.02 -0.02 -0.07 -0.09 0.10 22 1 -0.06 -0.27 0.25 0.01 0.25 -0.19 0.08 0.17 -0.15 23 1 -0.27 0.11 0.02 0.41 -0.08 0.05 0.03 -0.05 -0.03 24 1 0.10 -0.15 0.08 0.14 0.16 -0.06 -0.08 0.02 -0.02 25 1 0.06 -0.07 0.13 -0.26 0.19 -0.14 0.08 -0.04 -0.03 34 35 36 A A A Frequencies -- 1232.2378 1263.2512 1298.6058 Red. masses -- 1.9202 2.7645 1.3495 Frc consts -- 1.7178 2.5992 1.3408 IR Inten -- 8.1127 0.5295 26.8699 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.01 0.02 0.02 0.01 0.02 -0.02 -0.07 2 6 -0.03 -0.07 -0.01 -0.07 -0.08 -0.05 -0.06 0.03 0.05 3 6 -0.15 0.16 0.02 0.19 0.13 0.24 0.01 -0.09 0.05 4 6 0.03 0.02 -0.02 -0.08 -0.01 -0.06 0.00 0.04 -0.01 5 6 0.00 -0.01 0.01 0.04 -0.02 0.03 0.01 -0.01 -0.01 6 1 0.02 0.00 -0.03 0.04 -0.10 -0.10 0.03 0.05 0.01 7 1 -0.01 0.03 0.02 -0.14 0.08 0.04 0.00 0.00 -0.01 8 1 0.00 0.00 -0.03 -0.09 0.11 0.00 -0.04 0.03 0.01 9 8 0.00 -0.05 0.01 0.01 0.01 -0.01 0.01 -0.03 0.00 10 1 0.32 0.47 0.01 0.07 0.10 -0.01 0.20 0.28 0.00 11 1 -0.13 0.00 -0.06 -0.27 -0.09 -0.13 -0.34 0.15 -0.02 12 6 0.06 -0.06 0.02 -0.07 -0.03 -0.06 0.00 0.02 -0.02 13 1 -0.06 0.14 -0.04 0.14 -0.28 -0.24 0.01 -0.04 0.08 14 1 -0.14 0.10 0.05 0.20 -0.06 0.01 0.03 -0.05 -0.05 15 1 0.03 -0.18 -0.30 0.06 0.15 0.08 -0.05 0.01 0.11 16 6 0.07 -0.07 -0.02 -0.07 -0.05 -0.07 0.01 0.02 -0.01 17 1 -0.09 0.19 0.01 -0.05 -0.11 0.27 0.02 0.02 -0.09 18 1 -0.08 -0.16 0.34 0.16 0.23 0.03 0.00 0.01 -0.07 19 1 -0.11 0.18 -0.20 0.24 0.22 -0.23 0.00 0.00 0.00 20 8 0.01 0.01 -0.01 0.00 0.01 0.01 0.04 0.00 -0.02 21 1 -0.07 -0.08 0.12 0.09 0.12 -0.17 -0.19 -0.25 0.45 22 1 0.12 0.01 -0.02 -0.12 -0.03 -0.10 -0.25 0.38 -0.23 23 1 -0.12 -0.03 -0.06 -0.03 -0.06 -0.05 -0.04 0.09 0.03 24 1 -0.15 -0.04 0.01 -0.09 -0.04 0.01 0.24 -0.13 0.08 25 1 0.17 -0.09 0.02 0.08 -0.05 -0.01 -0.03 -0.02 0.12 37 38 39 A A A Frequencies -- 1306.9987 1384.8178 1406.6589 Red. masses -- 1.4827 1.3504 1.2832 Frc consts -- 1.4923 1.5258 1.4959 IR Inten -- 49.7983 24.3384 9.5439 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.05 -0.01 -0.04 -0.02 0.00 -0.01 0.00 2 6 -0.05 0.00 0.05 0.12 0.05 0.00 0.02 0.01 -0.01 3 6 0.04 0.13 -0.06 -0.04 0.00 0.04 -0.02 0.03 0.05 4 6 0.02 -0.04 0.02 -0.05 0.05 0.00 0.04 -0.11 -0.04 5 6 -0.01 -0.01 0.00 0.02 -0.03 0.02 0.00 0.02 -0.06 6 1 0.02 0.06 0.03 0.05 0.00 -0.04 -0.08 0.06 0.23 7 1 0.04 0.03 0.03 -0.08 0.03 0.02 0.04 0.07 -0.02 8 1 0.00 -0.02 0.01 -0.05 0.06 -0.07 -0.04 0.02 0.23 9 8 -0.01 0.03 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 10 1 -0.26 -0.37 0.00 0.12 0.17 0.00 -0.07 -0.11 -0.01 11 1 0.41 -0.16 0.03 0.14 -0.22 -0.10 -0.07 0.71 0.35 12 6 -0.01 -0.04 0.02 0.02 0.03 0.02 0.00 0.02 0.01 13 1 -0.01 0.02 -0.13 0.09 -0.05 -0.09 0.08 -0.07 -0.10 14 1 0.00 0.11 0.12 -0.04 -0.17 -0.13 -0.03 -0.12 -0.09 15 1 0.09 0.03 -0.10 -0.06 -0.13 -0.16 -0.05 -0.08 -0.10 16 6 -0.02 -0.04 0.00 0.01 0.01 -0.02 0.01 -0.02 0.01 17 1 -0.03 -0.03 0.14 0.01 -0.01 0.08 -0.05 0.09 -0.08 18 1 0.03 0.04 0.09 -0.04 -0.03 0.06 0.06 0.03 -0.08 19 1 0.05 0.01 -0.02 -0.05 -0.05 0.03 -0.03 0.12 -0.09 20 8 0.03 0.00 -0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.01 21 1 -0.18 -0.23 0.38 0.03 0.04 -0.07 -0.01 -0.01 0.00 22 1 -0.37 0.09 -0.09 -0.71 -0.34 0.07 -0.20 -0.19 0.07 23 1 -0.10 0.08 0.01 -0.04 0.10 0.09 -0.02 0.03 0.02 24 1 0.13 -0.12 0.06 0.04 0.08 -0.07 -0.03 0.02 -0.03 25 1 0.00 -0.02 0.10 -0.15 0.10 -0.01 -0.03 0.02 0.01 40 41 42 A A A Frequencies -- 1416.9791 1422.2925 1429.0664 Red. masses -- 1.2190 1.2754 1.3068 Frc consts -- 1.4420 1.5202 1.5724 IR Inten -- 0.1512 5.8894 0.6538 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.00 -0.04 0.01 0.00 -0.04 0.03 0.01 2 6 0.04 -0.06 0.03 0.01 0.04 -0.03 -0.05 0.02 -0.01 3 6 0.00 0.01 -0.01 -0.02 0.01 0.05 0.05 -0.02 -0.02 4 6 -0.03 -0.02 -0.02 0.02 -0.02 -0.01 -0.10 0.02 -0.03 5 6 0.01 0.01 -0.01 0.00 0.00 -0.01 0.04 -0.01 -0.01 6 1 -0.01 0.00 0.04 0.00 0.02 0.00 0.00 0.01 0.09 7 1 -0.04 -0.03 -0.03 0.04 0.03 0.01 -0.16 0.02 -0.03 8 1 -0.02 0.04 0.01 -0.01 0.00 0.05 -0.11 0.13 -0.01 9 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.04 0.02 10 1 0.05 0.07 0.00 -0.03 -0.04 0.00 0.19 0.26 0.01 11 1 0.19 0.23 0.14 -0.13 0.09 0.02 0.56 0.24 0.19 12 6 0.00 -0.02 -0.03 0.02 -0.06 -0.09 -0.02 0.02 0.03 13 1 -0.06 0.03 0.11 -0.22 0.15 0.33 0.06 -0.05 -0.11 14 1 -0.01 0.14 0.08 -0.01 0.33 0.18 0.04 -0.12 -0.04 15 1 0.00 0.04 0.13 0.04 0.13 0.36 0.01 -0.01 -0.13 16 6 0.01 0.04 -0.04 0.01 0.03 -0.06 -0.01 0.03 -0.03 17 1 0.08 -0.13 0.23 0.02 -0.05 0.27 0.07 -0.13 0.17 18 1 -0.15 -0.11 0.18 -0.11 -0.06 0.23 -0.11 -0.07 0.11 19 1 -0.05 -0.19 0.12 -0.06 -0.21 0.11 0.01 -0.16 0.11 20 8 -0.02 0.01 0.03 0.01 -0.01 -0.02 0.01 0.00 -0.01 21 1 0.08 0.11 -0.20 -0.04 -0.06 0.09 -0.06 -0.08 0.10 22 1 -0.08 0.40 -0.32 -0.15 -0.35 0.20 0.23 -0.07 0.11 23 1 -0.33 0.05 0.05 0.16 -0.02 -0.02 0.22 -0.08 -0.08 24 1 -0.20 0.05 -0.13 0.14 0.01 0.05 0.14 -0.07 0.12 25 1 -0.21 0.23 -0.03 0.11 -0.11 -0.04 0.16 -0.15 0.00 43 44 45 A A A Frequencies -- 1439.0246 1448.3357 1456.1425 Red. masses -- 1.2706 1.3871 1.2797 Frc consts -- 1.5502 1.7144 1.5987 IR Inten -- 20.6845 13.1356 11.7521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 -0.03 0.03 0.06 -0.04 0.02 2 6 0.02 -0.01 0.00 -0.09 0.05 -0.03 -0.04 0.05 -0.02 3 6 0.00 0.00 -0.02 0.02 -0.02 0.01 0.02 -0.01 0.00 4 6 -0.02 0.04 0.02 0.03 0.02 0.02 -0.06 0.01 -0.02 5 6 0.04 -0.10 -0.08 -0.01 -0.03 -0.03 0.02 0.02 0.03 6 1 0.03 0.24 0.42 0.02 0.08 0.07 -0.01 -0.08 -0.07 7 1 -0.16 0.50 0.17 0.07 0.18 0.09 -0.11 -0.17 -0.09 8 1 -0.31 0.21 0.33 -0.07 0.01 0.16 0.04 0.02 -0.19 9 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 10 1 0.03 0.03 0.00 -0.05 -0.07 0.00 0.12 0.17 0.01 11 1 0.07 -0.18 -0.07 -0.19 -0.10 -0.08 0.31 0.09 0.08 12 6 0.01 -0.02 -0.02 -0.01 0.03 0.03 0.01 -0.03 -0.04 13 1 -0.09 0.08 0.11 0.10 -0.09 -0.12 -0.12 0.08 0.17 14 1 0.00 0.13 0.08 0.01 -0.14 -0.08 0.01 0.19 0.11 15 1 0.04 0.06 0.11 -0.03 -0.06 -0.13 0.04 0.09 0.20 16 6 0.00 -0.02 0.04 0.01 0.04 -0.04 -0.02 -0.04 0.06 17 1 -0.03 0.05 -0.12 0.07 -0.12 0.22 -0.05 0.07 -0.27 18 1 0.07 0.02 -0.15 -0.13 -0.09 0.15 0.14 0.10 -0.22 19 1 -0.01 0.13 -0.07 -0.03 -0.18 0.11 0.09 0.24 -0.14 20 8 -0.01 0.00 0.01 0.03 -0.01 -0.02 0.01 -0.01 -0.02 21 1 0.03 0.04 -0.08 -0.09 -0.13 0.23 -0.07 -0.10 0.17 22 1 0.01 0.05 -0.04 0.26 -0.23 0.25 0.03 -0.23 0.19 23 1 -0.01 0.01 0.01 -0.34 -0.01 0.03 -0.25 0.07 0.09 24 1 0.00 0.02 -0.01 -0.28 0.07 -0.15 -0.20 0.12 -0.16 25 1 0.00 0.00 -0.01 -0.17 0.25 -0.08 -0.13 0.16 -0.05 46 47 48 A A A Frequencies -- 1515.4689 1517.4942 1523.1194 Red. masses -- 1.0464 1.0495 1.0596 Frc consts -- 1.4159 1.4240 1.4483 IR Inten -- 2.1149 2.7281 3.1303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.01 -0.03 -0.02 -0.01 -0.01 0.01 2 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 3 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 4 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 -0.02 0.01 5 6 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 0.02 6 1 0.08 0.09 -0.10 -0.12 -0.19 0.04 0.18 0.37 0.10 7 1 0.15 0.00 0.03 -0.05 0.10 0.03 -0.15 -0.25 -0.12 8 1 -0.08 0.06 0.08 0.14 -0.14 0.08 -0.25 0.29 -0.35 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.02 0.02 -0.01 0.01 0.01 0.01 -0.06 -0.08 -0.01 11 1 0.05 0.01 0.01 0.02 -0.02 -0.01 -0.13 0.03 0.02 12 6 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.02 13 1 0.12 -0.13 -0.07 -0.06 0.08 0.00 -0.08 0.22 -0.22 14 1 -0.27 0.15 -0.01 0.13 -0.09 -0.01 -0.15 -0.13 -0.12 15 1 -0.22 -0.20 0.18 0.13 0.12 -0.09 0.12 0.14 0.06 16 6 -0.02 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.01 0.00 17 1 -0.09 0.13 -0.14 -0.02 0.03 0.20 0.10 -0.15 -0.09 18 1 0.14 0.23 0.29 -0.03 -0.08 -0.17 -0.10 -0.08 0.07 19 1 0.28 -0.17 0.13 -0.27 0.01 -0.03 0.14 0.04 -0.01 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 0.02 0.00 0.01 0.00 22 1 0.08 0.00 0.00 0.06 0.03 -0.02 0.04 0.00 0.00 23 1 0.19 0.25 0.20 0.09 0.43 0.37 -0.05 0.14 0.13 24 1 -0.22 0.05 -0.12 -0.04 0.36 -0.25 0.09 0.22 -0.10 25 1 0.00 -0.11 0.36 0.16 -0.25 0.20 0.12 -0.11 -0.09 49 50 51 A A A Frequencies -- 1525.8762 1528.9415 1540.9805 Red. masses -- 1.0565 1.0471 1.0511 Frc consts -- 1.4493 1.4422 1.4705 IR Inten -- 6.0473 5.5321 2.6954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 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 -0.01 0.01 3 6 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.01 4 6 -0.03 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 5 6 -0.03 0.00 -0.01 -0.03 -0.03 0.01 0.02 0.01 0.00 6 1 0.03 -0.09 -0.29 0.29 0.35 -0.30 -0.08 -0.06 0.16 7 1 0.42 0.14 0.13 0.40 -0.16 0.02 -0.21 0.02 -0.04 8 1 0.04 -0.12 0.38 -0.26 0.22 0.06 0.05 -0.02 -0.09 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 0.08 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 11 1 0.08 0.03 0.02 0.04 0.04 0.05 -0.03 0.00 0.00 12 6 0.00 -0.02 0.01 -0.03 0.01 -0.01 -0.01 0.01 0.01 13 1 -0.11 0.24 -0.15 -0.02 -0.10 0.24 -0.02 -0.01 0.09 14 1 -0.07 -0.13 -0.09 0.35 -0.02 0.10 0.18 -0.07 0.02 15 1 0.16 0.18 0.04 0.07 0.03 -0.22 0.06 0.04 -0.14 16 6 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.03 -0.03 17 1 0.08 -0.12 -0.21 -0.11 0.16 0.12 -0.23 0.36 -0.02 18 1 -0.03 0.01 0.13 0.09 0.06 -0.11 0.28 0.37 0.26 19 1 0.28 0.03 0.00 -0.21 -0.02 0.00 0.11 -0.28 0.18 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 -0.02 0.01 0.02 -0.03 0.00 0.00 0.01 22 1 -0.04 0.02 -0.01 0.03 -0.01 0.00 0.01 0.04 -0.02 23 1 -0.15 0.01 0.02 0.00 0.02 0.02 -0.21 -0.01 0.01 24 1 0.19 0.17 -0.03 -0.02 0.03 -0.02 0.21 0.20 -0.04 25 1 0.09 -0.03 -0.25 0.00 -0.01 0.01 0.10 -0.02 -0.31 52 53 54 A A A Frequencies -- 1544.2092 1547.4847 2983.9594 Red. masses -- 1.0562 1.0529 1.0830 Frc consts -- 1.4840 1.4856 5.6817 IR Inten -- 3.9809 8.7176 45.8224 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.02 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 3 6 -0.03 -0.01 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.03 -0.07 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 -0.04 -0.03 0.08 0.02 0.01 -0.05 -0.06 0.02 -0.02 7 1 -0.09 0.02 -0.01 0.04 -0.02 0.00 0.01 0.02 -0.03 8 1 0.03 -0.02 -0.02 -0.02 0.02 0.01 0.05 0.04 0.00 9 8 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 0.02 0.03 0.00 0.00 0.01 0.00 11 1 -0.05 0.02 0.00 0.02 0.01 0.00 -0.16 -0.43 0.87 12 6 -0.03 -0.02 0.01 0.01 -0.03 0.02 0.00 0.00 0.00 13 1 -0.17 0.17 0.14 -0.14 0.36 -0.32 -0.01 -0.01 0.00 14 1 0.36 -0.18 0.02 -0.27 -0.16 -0.17 0.01 0.02 -0.02 15 1 0.29 0.27 -0.24 0.18 0.24 0.19 0.01 -0.01 0.00 16 6 -0.02 0.01 -0.01 0.02 -0.02 -0.01 0.00 0.00 0.00 17 1 0.06 -0.09 -0.20 -0.19 0.30 0.21 -0.01 0.00 0.00 18 1 -0.03 0.03 0.22 0.18 0.16 -0.11 0.01 -0.01 0.00 19 1 0.30 -0.04 0.05 -0.30 -0.13 0.05 0.00 0.01 0.01 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 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 22 1 -0.03 -0.04 0.01 0.01 0.00 0.00 0.02 -0.06 -0.08 23 1 0.19 0.01 -0.01 0.05 -0.10 -0.09 0.00 0.00 0.00 24 1 -0.28 -0.22 0.03 -0.15 -0.20 0.07 0.00 0.00 0.00 25 1 -0.15 0.06 0.35 -0.12 0.10 0.13 0.00 0.01 0.00 55 56 57 A A A Frequencies -- 2995.5513 3043.1886 3051.7663 Red. masses -- 1.0835 1.0391 1.0403 Frc consts -- 5.7282 5.6700 5.7082 IR Inten -- 55.9450 23.8026 31.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.05 0.07 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.04 0.02 -0.01 0.01 0.00 6 1 -0.01 0.00 0.00 0.58 -0.30 0.21 0.14 -0.07 0.05 7 1 0.00 -0.01 0.02 0.06 0.18 -0.36 0.01 0.02 -0.04 8 1 0.05 0.05 0.01 -0.40 -0.38 -0.05 -0.09 -0.08 -0.01 9 8 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 0.02 0.05 -0.10 -0.01 -0.02 0.05 0.00 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.04 -0.02 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.07 -0.09 15 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.10 -0.08 0.03 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 17 1 -0.01 -0.01 0.00 -0.06 -0.04 -0.01 0.32 0.19 0.04 18 1 0.01 -0.01 0.00 0.07 -0.06 0.01 -0.36 0.31 -0.05 19 1 0.00 0.03 0.04 -0.01 0.10 0.14 0.05 -0.43 -0.59 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 0.00 0.00 0.00 22 1 0.20 -0.54 -0.80 0.01 -0.03 -0.04 0.01 -0.03 -0.04 23 1 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.04 0.05 24 1 -0.01 0.02 0.04 0.00 0.00 0.01 0.00 -0.01 -0.01 25 1 0.03 0.03 0.01 0.00 0.00 0.00 0.03 0.03 0.01 58 59 60 A A A Frequencies -- 3061.2021 3071.1708 3097.5961 Red. masses -- 1.0369 1.0360 1.0999 Frc consts -- 5.7249 5.7571 6.2179 IR Inten -- 9.5600 16.4461 41.8894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.05 -0.02 0.01 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 -0.08 -0.01 -0.03 6 1 0.04 -0.02 0.01 0.01 0.00 0.00 0.55 -0.30 0.20 7 1 0.00 0.01 -0.02 0.00 0.00 0.00 -0.04 -0.06 0.12 8 1 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.51 0.52 0.07 9 8 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 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.01 12 6 0.02 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.34 0.21 0.09 0.07 0.05 0.02 -0.01 0.00 0.00 14 1 -0.17 -0.34 0.50 -0.04 -0.08 0.12 0.00 0.01 -0.01 15 1 -0.44 0.38 -0.14 -0.07 0.06 -0.02 -0.01 0.01 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.05 0.03 0.01 0.03 0.02 0.00 -0.02 -0.01 0.00 18 1 -0.05 0.05 -0.01 0.00 0.00 0.00 0.03 -0.02 0.01 19 1 0.01 -0.08 -0.12 0.01 -0.06 -0.09 0.00 -0.01 -0.02 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 -0.01 -0.02 0.01 -0.02 -0.02 -0.01 0.03 0.04 23 1 0.00 -0.07 0.08 0.02 0.34 -0.41 0.00 0.01 -0.01 24 1 0.04 -0.07 -0.12 -0.14 0.27 0.46 0.00 0.00 -0.01 25 1 0.08 0.08 0.02 -0.40 -0.42 -0.11 -0.01 -0.01 0.00 61 62 63 A A A Frequencies -- 3112.8789 3124.3016 3136.1042 Red. masses -- 1.0979 1.1017 1.1000 Frc consts -- 6.2684 6.3362 6.3739 IR Inten -- 30.7366 31.7390 25.0922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 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 -0.01 5 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.06 -0.07 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.08 0.05 7 1 -0.02 -0.05 0.10 0.00 0.00 0.00 -0.14 -0.37 0.80 8 1 -0.06 -0.06 -0.01 0.01 0.01 0.00 -0.25 -0.24 -0.05 9 8 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 -0.01 0.01 -0.01 -0.03 0.06 12 6 0.01 -0.01 0.01 -0.03 0.06 -0.05 0.00 0.00 0.00 13 1 -0.03 -0.02 -0.01 0.03 0.04 0.00 0.02 0.01 0.01 14 1 0.03 0.06 -0.09 -0.19 -0.34 0.51 0.00 0.00 0.01 15 1 -0.07 0.06 -0.02 0.53 -0.45 0.15 0.01 -0.01 0.00 16 6 -0.03 0.08 0.03 0.00 0.01 0.00 0.01 -0.01 0.00 17 1 -0.19 -0.09 -0.01 -0.08 -0.04 -0.01 -0.05 -0.03 -0.01 18 1 0.57 -0.48 0.11 0.07 -0.06 0.02 -0.08 0.07 -0.01 19 1 0.03 -0.32 -0.46 0.01 -0.05 -0.06 0.00 0.05 0.08 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 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 23 1 0.00 0.04 -0.05 0.00 -0.01 0.00 0.00 -0.02 0.02 24 1 0.01 -0.03 -0.05 -0.03 0.05 0.09 0.00 0.01 0.01 25 1 0.06 0.06 0.02 0.11 0.11 0.03 -0.01 -0.01 0.00 64 65 66 A A A Frequencies -- 3138.4946 3143.7803 3149.3505 Red. masses -- 1.1019 1.1009 1.1012 Frc consts -- 6.3952 6.4106 6.4350 IR Inten -- 34.9959 5.5205 19.4078 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.02 -0.01 0.00 0.04 0.01 0.02 -0.06 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 -0.01 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 7 1 0.00 0.01 -0.01 -0.01 -0.03 0.07 0.00 -0.01 0.02 8 1 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 9 8 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 0.01 -0.01 0.02 0.02 -0.01 -0.04 -0.02 0.00 13 1 -0.05 -0.03 -0.02 -0.24 -0.15 -0.07 0.39 0.25 0.11 14 1 -0.03 -0.06 0.09 -0.04 -0.09 0.14 0.04 0.09 -0.14 15 1 0.09 -0.07 0.02 0.01 0.00 0.00 0.08 -0.08 0.03 16 6 0.01 0.01 0.01 -0.07 -0.02 -0.02 -0.05 -0.01 -0.01 17 1 -0.13 -0.08 -0.01 0.64 0.39 0.06 0.39 0.24 0.04 18 1 0.02 -0.01 0.00 0.21 -0.20 0.03 0.20 -0.18 0.03 19 1 0.01 -0.04 -0.06 -0.02 0.10 0.14 -0.01 0.04 0.06 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 0.01 -0.03 -0.04 0.01 -0.01 -0.02 -0.01 0.02 0.02 23 1 0.00 -0.23 0.30 0.01 0.18 -0.21 -0.01 -0.35 0.41 24 1 0.13 -0.22 -0.39 0.09 -0.17 -0.28 -0.10 0.19 0.31 25 1 -0.52 -0.53 -0.14 -0.03 -0.03 0.00 -0.07 -0.08 -0.03 67 68 69 A A A Frequencies -- 3150.1935 3749.5619 3763.7300 Red. masses -- 1.1014 1.0664 1.0660 Frc consts -- 6.4399 8.8336 8.8973 IR Inten -- 19.8365 10.2118 7.5611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.06 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.05 0.03 -0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.80 -0.50 0.32 -0.01 0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.58 0.37 0.16 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 0.13 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.18 -0.17 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.03 -0.01 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 -0.05 0.04 0.00 21 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.75 -0.66 0.01 22 1 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.28 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.11 -0.22 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 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 Molecular mass: 132.11503 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.755725 1472.004726 1681.161837 X 0.998484 -0.054961 0.003019 Y 0.054819 0.997865 0.035495 Z -0.004964 -0.035276 0.999365 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10314 0.05884 0.05152 Rotational constants (GHZ): 2.14913 1.22604 1.07351 Zero-point vibrational energy 595205.9 (Joules/Mol) 142.25762 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.22 125.94 276.13 277.61 332.40 (Kelvin) 341.38 359.66 365.64 411.94 430.01 441.65 481.52 493.58 527.40 588.19 684.58 709.40 730.72 898.11 1021.55 1192.27 1300.03 1342.26 1367.29 1381.69 1464.98 1477.56 1513.01 1543.42 1588.02 1623.41 1649.66 1711.66 1772.91 1817.53 1868.40 1880.48 1992.44 2023.87 2038.71 2046.36 2056.11 2070.43 2083.83 2095.06 2180.42 2183.33 2191.43 2195.39 2199.80 2217.12 2221.77 2226.48 4293.25 4309.92 4378.46 4390.81 4404.38 4418.72 4456.74 4478.73 4495.17 4512.15 4515.59 4523.19 4531.21 4532.42 5394.78 5415.16 Zero-point correction= 0.226702 (Hartree/Particle) Thermal correction to Energy= 0.238424 Thermal correction to Enthalpy= 0.239368 Thermal correction to Gibbs Free Energy= 0.190923 Sum of electronic and zero-point Energies= -426.582616 Sum of electronic and thermal Energies= -426.570895 Sum of electronic and thermal Enthalpies= -426.569950 Sum of electronic and thermal Free Energies= -426.618395 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 149.613 44.198 101.960 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.548 Rotational 0.889 2.981 29.120 Vibrational 147.836 38.236 32.291 Vibration 1 0.599 1.966 4.012 Vibration 2 0.601 1.958 3.714 Vibration 3 0.634 1.851 2.209 Vibration 4 0.635 1.850 2.199 Vibration 5 0.653 1.794 1.871 Vibration 6 0.656 1.784 1.823 Vibration 7 0.663 1.763 1.731 Vibration 8 0.665 1.756 1.702 Vibration 9 0.684 1.699 1.496 Vibration 10 0.692 1.676 1.423 Vibration 11 0.697 1.660 1.379 Vibration 12 0.716 1.606 1.237 Vibration 13 0.722 1.589 1.198 Vibration 14 0.739 1.541 1.094 Vibration 15 0.773 1.451 0.931 Vibration 16 0.832 1.304 0.721 Vibration 17 0.849 1.265 0.676 Vibration 18 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.151899D-87 -87.818445 -202.209442 Total V=0 0.286414D+17 16.456994 37.893629 Vib (Bot) 0.493162-101 -101.307011 -233.268012 Vib (Bot) 1 0.273989D+01 0.437734 1.007919 Vib (Bot) 2 0.234983D+01 0.371036 0.854343 Vib (Bot) 3 0.104212D+01 0.017916 0.041253 Vib (Bot) 4 0.103614D+01 0.015417 0.035500 Vib (Bot) 5 0.852130D+00 -0.069494 -0.160017 Vib (Bot) 6 0.827431D+00 -0.082268 -0.189430 Vib (Bot) 7 0.780777D+00 -0.107473 -0.247466 Vib (Bot) 8 0.766484D+00 -0.115497 -0.265942 Vib (Bot) 9 0.669250D+00 -0.174412 -0.401598 Vib (Bot) 10 0.636725D+00 -0.196048 -0.451417 Vib (Bot) 11 0.617097D+00 -0.209647 -0.482729 Vib (Bot) 12 0.556688D+00 -0.254388 -0.585751 Vib (Bot) 13 0.540223D+00 -0.267427 -0.615773 Vib (Bot) 14 0.497825D+00 -0.302923 -0.697507 Vib (Bot) 15 0.433157D+00 -0.363354 -0.836654 Vib (Bot) 16 0.352759D+00 -0.452522 -1.041970 Vib (Bot) 17 0.335384D+00 -0.474458 -1.092480 Vib (Bot) 18 0.321338D+00 -0.493038 -1.135261 Vib (V=0) 0.929882D+03 2.968428 6.835058 Vib (V=0) 1 0.328514D+01 0.516554 1.189410 Vib (V=0) 2 0.290244D+01 0.462763 1.065550 Vib (V=0) 3 0.165586D+01 0.219023 0.504319 Vib (V=0) 4 0.165047D+01 0.217608 0.501060 Vib (V=0) 5 0.148799D+01 0.172600 0.397426 Vib (V=0) 6 0.146677D+01 0.166362 0.383062 Vib (V=0) 7 0.142715D+01 0.154471 0.355682 Vib (V=0) 8 0.141515D+01 0.150802 0.347235 Vib (V=0) 9 0.133540D+01 0.125612 0.289232 Vib (V=0) 10 0.130958D+01 0.117132 0.269706 Vib (V=0) 11 0.129423D+01 0.112013 0.257919 Vib (V=0) 12 0.124827D+01 0.096307 0.221755 Vib (V=0) 13 0.123610D+01 0.092053 0.211960 Vib (V=0) 14 0.120557D+01 0.081193 0.186953 Vib (V=0) 15 0.116153D+01 0.065031 0.149740 Vib (V=0) 16 0.111191D+01 0.046071 0.106083 Vib (V=0) 17 0.110206D+01 0.042207 0.097186 Vib (V=0) 18 0.109436D+01 0.039158 0.090165 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596875D+08 7.775884 17.904634 Rotational 0.516039D+06 5.712682 13.153937 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001858 0.000021926 0.000004875 2 6 0.000009784 0.000012491 0.000002442 3 6 -0.000023272 0.000024560 -0.000000586 4 6 0.000008494 -0.000010222 0.000011242 5 6 0.000031469 -0.000028889 -0.000008663 6 1 -0.000001152 -0.000002870 0.000007814 7 1 0.000001004 -0.000002379 0.000006192 8 1 -0.000008171 0.000013673 0.000006314 9 8 -0.000009791 -0.000020617 -0.000032913 10 1 0.000004253 -0.000014814 0.000028557 11 1 0.000008506 0.000002616 -0.000010010 12 6 -0.000010501 -0.000012747 -0.000011625 13 1 -0.000005072 -0.000009194 -0.000005950 14 1 -0.000010436 -0.000000828 -0.000001508 15 1 -0.000002621 0.000003264 -0.000004629 16 6 -0.000002341 -0.000021887 -0.000013413 17 1 0.000004261 -0.000004027 -0.000001439 18 1 0.000000236 0.000007250 -0.000002751 19 1 0.000008387 0.000001961 0.000003041 20 8 0.000005594 -0.000015589 -0.000011897 21 1 -0.000011198 0.000013350 0.000031077 22 1 0.000003851 0.000008636 0.000008613 23 1 0.000007324 0.000008390 -0.000004355 24 1 -0.000007443 0.000009481 -0.000005095 25 1 -0.000003024 0.000016467 0.000004664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032913 RMS 0.000012315 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037587 RMS 0.000008199 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 --- 0.00151 0.00162 0.00219 0.00270 0.00295 Eigenvalues --- 0.00314 0.00666 0.00748 0.04179 0.04239 Eigenvalues --- 0.04468 0.04593 0.04692 0.04710 0.04790 Eigenvalues --- 0.04835 0.04914 0.04956 0.05043 0.05389 Eigenvalues --- 0.05556 0.06334 0.06715 0.07163 0.07378 Eigenvalues --- 0.12222 0.12457 0.12622 0.12731 0.12851 Eigenvalues --- 0.13373 0.14074 0.14391 0.14645 0.14934 Eigenvalues --- 0.15106 0.15567 0.16170 0.16736 0.17360 Eigenvalues --- 0.18620 0.19757 0.20523 0.22064 0.23131 Eigenvalues --- 0.26859 0.27355 0.27434 0.28787 0.30209 Eigenvalues --- 0.30960 0.31457 0.32227 0.33441 0.33575 Eigenvalues --- 0.33944 0.33964 0.34151 0.34254 0.34457 Eigenvalues --- 0.34590 0.34873 0.35059 0.35160 0.35335 Eigenvalues --- 0.36608 0.36789 0.50621 0.51049 Angle between quadratic step and forces= 78.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039899 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88570 0.00000 0.00000 0.00000 0.00000 2.88571 R2 2.06682 0.00001 0.00000 0.00001 0.00001 2.06684 R3 2.06725 0.00000 0.00000 0.00001 0.00001 2.06726 R4 2.06797 0.00000 0.00000 0.00000 0.00000 2.06796 R5 2.95327 -0.00004 0.00000 -0.00012 -0.00012 2.95315 R6 2.71278 0.00002 0.00000 0.00008 0.00008 2.71286 R7 2.08188 0.00000 0.00000 -0.00001 -0.00001 2.08187 R8 2.94882 0.00000 0.00000 -0.00001 -0.00001 2.94881 R9 2.91448 0.00001 0.00000 0.00006 0.00006 2.91453 R10 2.91538 0.00000 0.00000 -0.00004 -0.00004 2.91535 R11 2.89991 0.00000 0.00000 -0.00003 -0.00003 2.89988 R12 2.70715 -0.00001 0.00000 -0.00004 -0.00004 2.70711 R13 2.08336 -0.00001 0.00000 -0.00006 -0.00006 2.08331 R14 2.07432 0.00000 0.00000 0.00002 0.00002 2.07434 R15 2.06755 0.00000 0.00000 0.00001 0.00001 2.06756 R16 2.07204 0.00001 0.00000 0.00005 0.00005 2.07209 R17 1.83155 0.00003 0.00000 0.00006 0.00006 1.83161 R18 2.06481 0.00000 0.00000 0.00001 0.00001 2.06481 R19 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 R20 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 R21 2.06576 0.00000 0.00000 0.00000 0.00000 2.06577 R22 2.06854 0.00000 0.00000 0.00000 0.00000 2.06854 R23 2.07329 0.00000 0.00000 0.00001 0.00001 2.07330 R24 1.83018 0.00003 0.00000 0.00006 0.00006 1.83024 A1 1.95084 0.00001 0.00000 0.00006 0.00006 1.95090 A2 1.93704 0.00000 0.00000 -0.00007 -0.00007 1.93697 A3 1.90355 0.00000 0.00000 0.00006 0.00006 1.90361 A4 1.89827 -0.00001 0.00000 -0.00008 -0.00008 1.89820 A5 1.89168 0.00000 0.00000 0.00003 0.00003 1.89171 A6 1.88061 0.00000 0.00000 0.00000 0.00000 1.88061 A7 2.00578 -0.00002 0.00000 -0.00008 -0.00008 2.00570 A8 1.83433 0.00002 0.00000 0.00009 0.00009 1.83442 A9 1.87624 0.00000 0.00000 0.00006 0.00006 1.87630 A10 1.95957 -0.00001 0.00000 -0.00008 -0.00008 1.95949 A11 1.87786 0.00001 0.00000 0.00002 0.00002 1.87788 A12 1.90713 0.00000 0.00000 0.00000 0.00000 1.90712 A13 1.90852 -0.00001 0.00000 -0.00004 -0.00004 1.90848 A14 1.92842 0.00001 0.00000 -0.00006 -0.00006 1.92836 A15 1.91438 -0.00001 0.00000 0.00001 0.00001 1.91439 A16 1.87803 -0.00001 0.00000 -0.00006 -0.00006 1.87797 A17 1.91591 0.00002 0.00000 0.00016 0.00016 1.91607 A18 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A19 2.02609 -0.00001 0.00000 -0.00004 -0.00004 2.02605 A20 1.86727 0.00001 0.00000 0.00005 0.00005 1.86732 A21 1.86651 0.00000 0.00000 -0.00010 -0.00010 1.86641 A22 1.90866 0.00001 0.00000 0.00004 0.00004 1.90870 A23 1.89405 0.00000 0.00000 0.00005 0.00005 1.89410 A24 1.89775 -0.00001 0.00000 0.00000 0.00000 1.89775 A25 1.91527 0.00001 0.00000 0.00011 0.00011 1.91537 A26 1.94079 0.00001 0.00000 0.00003 0.00003 1.94082 A27 1.96985 0.00001 0.00000 0.00013 0.00013 1.96998 A28 1.87954 -0.00001 0.00000 -0.00002 -0.00002 1.87953 A29 1.86570 -0.00001 0.00000 -0.00011 -0.00011 1.86559 A30 1.88905 -0.00001 0.00000 -0.00016 -0.00016 1.88890 A31 1.87716 0.00000 0.00000 0.00000 0.00000 1.87716 A32 1.92519 0.00000 0.00000 -0.00001 -0.00001 1.92518 A33 1.92871 0.00000 0.00000 -0.00004 -0.00004 1.92868 A34 1.94107 0.00000 0.00000 0.00001 0.00001 1.94108 A35 1.89623 0.00000 0.00000 -0.00002 -0.00002 1.89621 A36 1.88612 0.00000 0.00000 -0.00002 -0.00002 1.88610 A37 1.88513 0.00000 0.00000 0.00008 0.00008 1.88522 A38 1.92305 0.00000 0.00000 0.00003 0.00003 1.92308 A39 1.93807 0.00001 0.00000 0.00008 0.00008 1.93814 A40 1.95624 0.00000 0.00000 0.00000 0.00000 1.95624 A41 1.88350 0.00000 0.00000 -0.00001 -0.00001 1.88349 A42 1.88451 0.00000 0.00000 -0.00005 -0.00005 1.88445 A43 1.87589 -0.00001 0.00000 -0.00005 -0.00005 1.87584 A44 1.88939 0.00000 0.00000 -0.00004 -0.00004 1.88935 D1 -0.99377 0.00000 0.00000 0.00087 0.00087 -0.99290 D2 3.12629 0.00001 0.00000 0.00096 0.00096 3.12724 D3 1.09600 0.00000 0.00000 0.00089 0.00089 1.09690 D4 1.12878 0.00000 0.00000 0.00077 0.00077 1.12955 D5 -1.03434 0.00001 0.00000 0.00085 0.00085 -1.03349 D6 -3.06463 0.00000 0.00000 0.00079 0.00079 -3.06384 D7 -3.08517 0.00000 0.00000 0.00076 0.00076 -3.08441 D8 1.03489 0.00001 0.00000 0.00085 0.00085 1.03573 D9 -0.99540 0.00000 0.00000 0.00078 0.00078 -0.99462 D10 -3.03988 0.00000 0.00000 0.00030 0.00030 -3.03958 D11 -0.97592 -0.00001 0.00000 0.00016 0.00016 -0.97576 D12 1.14144 -0.00001 0.00000 0.00013 0.00013 1.14157 D13 -0.94462 0.00001 0.00000 0.00029 0.00029 -0.94433 D14 1.11933 0.00000 0.00000 0.00016 0.00016 1.11949 D15 -3.04649 0.00000 0.00000 0.00012 0.00012 -3.04636 D16 1.15443 0.00001 0.00000 0.00026 0.00026 1.15469 D17 -3.06480 0.00000 0.00000 0.00012 0.00012 -3.06468 D18 -0.94743 -0.00001 0.00000 0.00009 0.00009 -0.94735 D19 -2.85284 -0.00001 0.00000 0.00114 0.00114 -2.85170 D20 1.23813 0.00001 0.00000 0.00123 0.00123 1.23936 D21 -0.84387 0.00001 0.00000 0.00125 0.00125 -0.84262 D22 -0.97346 0.00000 0.00000 0.00003 0.00003 -0.97343 D23 -3.10932 0.00000 0.00000 -0.00003 -0.00003 -3.10935 D24 1.14288 0.00000 0.00000 -0.00001 -0.00001 1.14288 D25 -3.06861 0.00001 0.00000 0.00016 0.00016 -3.06845 D26 1.07871 0.00000 0.00000 0.00010 0.00010 1.07881 D27 -0.95227 0.00000 0.00000 0.00012 0.00012 -0.95215 D28 1.12747 0.00000 0.00000 0.00011 0.00011 1.12758 D29 -1.00839 -0.00001 0.00000 0.00005 0.00005 -1.00834 D30 -3.03937 0.00000 0.00000 0.00007 0.00007 -3.03930 D31 -2.99185 0.00000 0.00000 0.00030 0.00030 -2.99155 D32 -0.89472 0.00000 0.00000 0.00024 0.00024 -0.89447 D33 1.19886 0.00000 0.00000 0.00033 0.00033 1.19919 D34 -0.90935 -0.00001 0.00000 0.00018 0.00018 -0.90917 D35 1.18778 -0.00001 0.00000 0.00012 0.00012 1.18790 D36 -3.00183 -0.00001 0.00000 0.00021 0.00021 -3.00162 D37 1.17627 0.00001 0.00000 0.00033 0.00033 1.17660 D38 -3.00979 0.00001 0.00000 0.00027 0.00027 -3.00951 D39 -0.91621 0.00001 0.00000 0.00036 0.00036 -0.91585 D40 2.98133 0.00000 0.00000 0.00037 0.00037 2.98170 D41 -1.21600 0.00000 0.00000 0.00043 0.00043 -1.21557 D42 0.88236 0.00000 0.00000 0.00042 0.00042 0.88278 D43 0.88396 0.00000 0.00000 0.00032 0.00032 0.88428 D44 2.96982 0.00000 0.00000 0.00038 0.00038 2.97019 D45 -1.21501 0.00000 0.00000 0.00037 0.00037 -1.21464 D46 -1.17838 0.00000 0.00000 0.00031 0.00031 -1.17808 D47 0.90748 0.00000 0.00000 0.00036 0.00036 0.90784 D48 3.00584 0.00000 0.00000 0.00035 0.00035 3.00619 D49 -3.11497 -0.00001 0.00000 -0.00036 -0.00036 -3.11533 D50 -1.03734 0.00000 0.00000 -0.00029 -0.00029 -1.03763 D51 1.08946 -0.00001 0.00000 -0.00038 -0.00038 1.08907 D52 -1.00107 0.00000 0.00000 -0.00029 -0.00029 -1.00136 D53 1.07656 0.00000 0.00000 -0.00022 -0.00022 1.07634 D54 -3.07983 0.00000 0.00000 -0.00031 -0.00031 -3.08014 D55 1.06663 0.00000 0.00000 -0.00024 -0.00024 1.06639 D56 -3.13893 0.00000 0.00000 -0.00017 -0.00017 -3.13910 D57 -1.01213 0.00000 0.00000 -0.00026 -0.00026 -1.01239 D58 -3.02705 0.00000 0.00000 -0.00034 -0.00034 -3.02739 D59 1.04849 0.00000 0.00000 -0.00035 -0.00035 1.04814 D60 -1.01690 0.00000 0.00000 -0.00043 -0.00043 -1.01733 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001566 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-3.527984D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.527 -DE/DX = 0.0 ! ! R2 R(1,23) 1.0937 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5628 -DE/DX = 0.0 ! ! R6 R(2,20) 1.4355 -DE/DX = 0.0 ! ! R7 R(2,22) 1.1017 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5604 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5423 -DE/DX = 0.0 ! ! R10 R(3,16) 1.5428 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5346 -DE/DX = 0.0 ! ! R12 R(4,9) 1.4326 -DE/DX = 0.0 ! ! R13 R(4,11) 1.1025 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0941 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0965 -DE/DX = 0.0 ! ! R17 R(9,10) 0.9692 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0926 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0955 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0948 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0932 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0946 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R24 R(20,21) 0.9685 -DE/DX = 0.0 ! ! A1 A(2,1,23) 111.7749 -DE/DX = 0.0 ! ! A2 A(2,1,24) 110.9842 -DE/DX = 0.0 ! ! A3 A(2,1,25) 109.0654 -DE/DX = 0.0 ! ! A4 A(23,1,24) 108.763 -DE/DX = 0.0 ! ! A5 A(23,1,25) 108.3851 -DE/DX = 0.0 ! ! A6 A(24,1,25) 107.7513 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9228 -DE/DX = 0.0 ! ! A8 A(1,2,20) 105.0992 -DE/DX = 0.0 ! ! A9 A(1,2,22) 107.5008 -DE/DX = 0.0 ! ! A10 A(3,2,20) 112.2753 -DE/DX = 0.0 ! ! A11 A(3,2,22) 107.5935 -DE/DX = 0.0 ! ! A12 A(20,2,22) 109.2702 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.3501 -DE/DX = 0.0 ! ! A14 A(2,3,12) 110.4903 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.6858 -DE/DX = 0.0 ! ! A16 A(4,3,12) 107.6032 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.7736 -DE/DX = 0.0 ! ! A18 A(12,3,16) 109.9073 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.0864 -DE/DX = 0.0 ! ! A20 A(3,4,9) 106.9869 -DE/DX = 0.0 ! ! A21 A(3,4,11) 106.9429 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.3583 -DE/DX = 0.0 ! ! A23 A(5,4,11) 108.5213 -DE/DX = 0.0 ! ! A24 A(9,4,11) 108.7332 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.7366 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.1989 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.8641 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.6899 -DE/DX = 0.0 ! ! A29 A(6,5,8) 106.8965 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.2348 -DE/DX = 0.0 ! ! A31 A(4,9,10) 107.5534 -DE/DX = 0.0 ! ! A32 A(3,12,13) 110.3053 -DE/DX = 0.0 ! ! A33 A(3,12,14) 110.5071 -DE/DX = 0.0 ! ! A34 A(3,12,15) 111.215 -DE/DX = 0.0 ! ! A35 A(13,12,14) 108.6461 -DE/DX = 0.0 ! ! A36 A(13,12,15) 108.0665 -DE/DX = 0.0 ! ! A37 A(14,12,15) 108.01 -DE/DX = 0.0 ! ! A38 A(3,16,17) 110.1825 -DE/DX = 0.0 ! ! A39 A(3,16,18) 111.043 -DE/DX = 0.0 ! ! A40 A(3,16,19) 112.0843 -DE/DX = 0.0 ! ! A41 A(17,16,18) 107.9163 -DE/DX = 0.0 ! ! A42 A(17,16,19) 107.9743 -DE/DX = 0.0 ! ! A43 A(18,16,19) 107.4807 -DE/DX = 0.0 ! ! A44 A(2,20,21) 108.2543 -DE/DX = 0.0 ! ! D1 D(23,1,2,3) -56.9389 -DE/DX = 0.0 ! ! D2 D(23,1,2,20) 179.123 -DE/DX = 0.0 ! ! D3 D(23,1,2,22) 62.7963 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) 64.6745 -DE/DX = 0.0 ! ! D5 D(24,1,2,20) -59.2636 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) -175.5903 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -176.7674 -DE/DX = 0.0 ! ! D8 D(25,1,2,20) 59.2946 -DE/DX = 0.0 ! ! D9 D(25,1,2,22) -57.0321 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -174.172 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) -55.9161 -DE/DX = 0.0 ! ! D12 D(1,2,3,16) 65.3999 -DE/DX = 0.0 ! ! D13 D(20,2,3,4) -54.1228 -DE/DX = 0.0 ! ! D14 D(20,2,3,12) 64.1331 -DE/DX = 0.0 ! ! D15 D(20,2,3,16) -174.5509 -DE/DX = 0.0 ! ! D16 D(22,2,3,4) 66.1441 -DE/DX = 0.0 ! ! D17 D(22,2,3,12) -175.6 -DE/DX = 0.0 ! ! D18 D(22,2,3,16) -54.284 -DE/DX = 0.0 ! ! D19 D(1,2,20,21) -163.4559 -DE/DX = 0.0 ! ! D20 D(3,2,20,21) 70.9399 -DE/DX = 0.0 ! ! D21 D(22,2,20,21) -48.3504 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -55.7753 -DE/DX = 0.0 ! ! D23 D(2,3,4,9) -178.1511 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 65.4824 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -175.8185 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 61.8057 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) -54.5609 -DE/DX = 0.0 ! ! D28 D(16,3,4,5) 64.5992 -DE/DX = 0.0 ! ! D29 D(16,3,4,9) -57.7767 -DE/DX = 0.0 ! ! D30 D(16,3,4,11) -174.1432 -DE/DX = 0.0 ! ! D31 D(2,3,12,13) -171.4203 -DE/DX = 0.0 ! ! D32 D(2,3,12,14) -51.2635 -DE/DX = 0.0 ! ! D33 D(2,3,12,15) 68.6895 -DE/DX = 0.0 ! ! D34 D(4,3,12,13) -52.102 -DE/DX = 0.0 ! ! D35 D(4,3,12,14) 68.0548 -DE/DX = 0.0 ! ! D36 D(4,3,12,15) -171.9923 -DE/DX = 0.0 ! ! D37 D(16,3,12,13) 67.3951 -DE/DX = 0.0 ! ! D38 D(16,3,12,14) -172.448 -DE/DX = 0.0 ! ! D39 D(16,3,12,15) -52.4951 -DE/DX = 0.0 ! ! D40 D(2,3,16,17) 170.8175 -DE/DX = 0.0 ! ! D41 D(2,3,16,18) -69.6715 -DE/DX = 0.0 ! ! D42 D(2,3,16,19) 50.5557 -DE/DX = 0.0 ! ! D43 D(4,3,16,17) 50.647 -DE/DX = 0.0 ! ! D44 D(4,3,16,18) 170.1579 -DE/DX = 0.0 ! ! D45 D(4,3,16,19) -69.6149 -DE/DX = 0.0 ! ! D46 D(12,3,16,17) -67.5164 -DE/DX = 0.0 ! ! D47 D(12,3,16,18) 51.9946 -DE/DX = 0.0 ! ! D48 D(12,3,16,19) 172.2218 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -178.4746 -DE/DX = 0.0 ! ! D50 D(3,4,5,7) -59.4351 -DE/DX = 0.0 ! ! D51 D(3,4,5,8) 62.4212 -DE/DX = 0.0 ! ! D52 D(9,4,5,6) -57.357 -DE/DX = 0.0 ! ! D53 D(9,4,5,7) 61.6825 -DE/DX = 0.0 ! ! D54 D(9,4,5,8) -176.4612 -DE/DX = 0.0 ! ! D55 D(11,4,5,6) 61.1133 -DE/DX = 0.0 ! ! D56 D(11,4,5,7) -179.8472 -DE/DX = 0.0 ! ! D57 D(11,4,5,8) -57.9909 -DE/DX = 0.0 ! ! D58 D(3,4,9,10) -173.4372 -DE/DX = 0.0 ! ! D59 D(5,4,9,10) 60.0741 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 13:47:26 2019.