Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556335/Gau-14886.inp" -scrdir="/scratch/webmo-13362/556335/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 14887. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 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=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 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=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 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; ---------------------------------- C8H18O2 2,5-dimethylhexan-2,5-diol ---------------------------------- 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 C 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 9 B11 4 A10 3 D9 0 O 4 B12 3 A11 2 D10 0 H 13 B13 4 A12 3 D11 0 H 3 B14 2 A13 1 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 1 A15 3 D14 0 H 2 B17 1 A16 3 D15 0 C 1 B18 2 A17 3 D16 0 H 19 B19 1 A18 2 D17 0 H 19 B20 1 A19 2 D18 0 H 19 B21 1 A20 2 D19 0 C 1 B22 2 A21 3 D20 0 H 23 B23 1 A22 2 D21 0 H 23 B24 1 A23 2 D22 0 H 23 B25 1 A24 2 D23 0 O 1 B26 2 A25 3 D24 0 H 27 B27 1 A26 2 D25 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.54 B9 1.09 B10 1.09 B11 1.09 B12 1.5 B13 1.05 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.54 B19 1.09 B20 1.09 B21 1.09 B22 1.54 B23 1.09 B24 1.09 B25 1.09 B26 1.5 B27 1.05 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 A24 109.47122 A25 109.47122 A26 109.47122 D1 -180. D2 -60. D3 180. D4 -60. D5 60. D6 180. D7 -180. D8 -60. D9 60. D10 60. D11 180. D12 -60. D13 60. D14 120. D15 -120. D16 -180. D17 180. D18 -60. D19 60. D20 60. D21 180. D22 -60. D23 60. D24 -60. D25 180. 26 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(1,19) 1.54 estimate D2E/DX2 ! ! R3 R(1,23) 1.54 estimate D2E/DX2 ! ! R4 R(1,27) 1.5 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,17) 1.09 estimate D2E/DX2 ! ! R7 R(2,18) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,15) 1.09 estimate D2E/DX2 ! ! R10 R(3,16) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.54 estimate D2E/DX2 ! ! R12 R(4,9) 1.54 estimate D2E/DX2 ! ! R13 R(4,13) 1.5 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) 1.09 estimate D2E/DX2 ! ! R18 R(9,11) 1.09 estimate D2E/DX2 ! ! R19 R(9,12) 1.09 estimate D2E/DX2 ! ! R20 R(13,14) 1.05 estimate D2E/DX2 ! ! R21 R(19,20) 1.09 estimate D2E/DX2 ! ! R22 R(19,21) 1.09 estimate D2E/DX2 ! ! R23 R(19,22) 1.09 estimate D2E/DX2 ! ! R24 R(23,24) 1.09 estimate D2E/DX2 ! ! R25 R(23,25) 1.09 estimate D2E/DX2 ! ! R26 R(23,26) 1.09 estimate D2E/DX2 ! ! R27 R(27,28) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,23) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,27) 109.4712 estimate D2E/DX2 ! ! A4 A(19,1,23) 109.4712 estimate D2E/DX2 ! ! A5 A(19,1,27) 109.4712 estimate D2E/DX2 ! ! A6 A(23,1,27) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,17) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,18) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,17) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,18) 109.4712 estimate D2E/DX2 ! ! A12 A(17,2,18) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,15) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,16) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,15) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,16) 109.4712 estimate D2E/DX2 ! ! A18 A(15,3,16) 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(3,4,13) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A24 A(9,4,13) 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(4,9,11) 109.4712 estimate D2E/DX2 ! ! A33 A(4,9,12) 109.4712 estimate D2E/DX2 ! ! A34 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A35 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A36 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A37 A(4,13,14) 109.4712 estimate D2E/DX2 ! ! A38 A(1,19,20) 109.4712 estimate D2E/DX2 ! ! A39 A(1,19,21) 109.4712 estimate D2E/DX2 ! ! A40 A(1,19,22) 109.4712 estimate D2E/DX2 ! ! A41 A(20,19,21) 109.4712 estimate D2E/DX2 ! ! A42 A(20,19,22) 109.4712 estimate D2E/DX2 ! ! A43 A(21,19,22) 109.4712 estimate D2E/DX2 ! ! A44 A(1,23,24) 109.4712 estimate D2E/DX2 ! ! A45 A(1,23,25) 109.4712 estimate D2E/DX2 ! ! A46 A(1,23,26) 109.4712 estimate D2E/DX2 ! ! A47 A(24,23,25) 109.4712 estimate D2E/DX2 ! ! A48 A(24,23,26) 109.4712 estimate D2E/DX2 ! ! A49 A(25,23,26) 109.4712 estimate D2E/DX2 ! ! A50 A(1,27,28) 109.4712 estimate D2E/DX2 ! ! D1 D(19,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(19,1,2,17) -60.0 estimate D2E/DX2 ! ! D3 D(19,1,2,18) 60.0 estimate D2E/DX2 ! ! D4 D(23,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(23,1,2,17) 180.0 estimate D2E/DX2 ! ! D6 D(23,1,2,18) -60.0 estimate D2E/DX2 ! ! D7 D(27,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(27,1,2,17) 60.0 estimate D2E/DX2 ! ! D9 D(27,1,2,18) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,19,20) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,19,21) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,19,22) 60.0 estimate D2E/DX2 ! ! D13 D(23,1,19,20) -60.0 estimate D2E/DX2 ! ! D14 D(23,1,19,21) 60.0 estimate D2E/DX2 ! ! D15 D(23,1,19,22) -180.0 estimate D2E/DX2 ! ! D16 D(27,1,19,20) 60.0 estimate D2E/DX2 ! ! D17 D(27,1,19,21) 180.0 estimate D2E/DX2 ! ! D18 D(27,1,19,22) -60.0 estimate D2E/DX2 ! ! D19 D(2,1,23,24) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,23,25) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,23,26) 60.0 estimate D2E/DX2 ! ! D22 D(19,1,23,24) 60.0 estimate D2E/DX2 ! ! D23 D(19,1,23,25) 180.0 estimate D2E/DX2 ! ! D24 D(19,1,23,26) -60.0 estimate D2E/DX2 ! ! D25 D(27,1,23,24) -60.0 estimate D2E/DX2 ! ! D26 D(27,1,23,25) 60.0 estimate D2E/DX2 ! ! D27 D(27,1,23,26) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,27,28) 180.0 estimate D2E/DX2 ! ! D29 D(19,1,27,28) -60.0 estimate D2E/DX2 ! ! D30 D(23,1,27,28) 60.0 estimate D2E/DX2 ! ! D31 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D32 D(1,2,3,15) -60.0 estimate D2E/DX2 ! ! D33 D(1,2,3,16) 60.0 estimate D2E/DX2 ! ! D34 D(17,2,3,4) 60.0 estimate D2E/DX2 ! ! D35 D(17,2,3,15) 180.0 estimate D2E/DX2 ! ! D36 D(17,2,3,16) -60.0 estimate D2E/DX2 ! ! D37 D(18,2,3,4) -60.0 estimate D2E/DX2 ! ! D38 D(18,2,3,15) 60.0 estimate D2E/DX2 ! ! D39 D(18,2,3,16) 180.0 estimate D2E/DX2 ! ! D40 D(2,3,4,5) -60.0 estimate D2E/DX2 ! ! D41 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D42 D(2,3,4,13) 60.0 estimate D2E/DX2 ! ! D43 D(15,3,4,5) 180.0 estimate D2E/DX2 ! ! D44 D(15,3,4,9) 60.0 estimate D2E/DX2 ! ! D45 D(15,3,4,13) -60.0 estimate D2E/DX2 ! ! D46 D(16,3,4,5) 60.0 estimate D2E/DX2 ! ! D47 D(16,3,4,9) -60.0 estimate D2E/DX2 ! ! D48 D(16,3,4,13) 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(13,4,5,6) 60.0 estimate D2E/DX2 ! ! D56 D(13,4,5,7) 180.0 estimate D2E/DX2 ! ! D57 D(13,4,5,8) -60.0 estimate D2E/DX2 ! ! D58 D(3,4,9,10) 180.0 estimate D2E/DX2 ! ! D59 D(3,4,9,11) -60.0 estimate D2E/DX2 ! ! D60 D(3,4,9,12) 60.0 estimate D2E/DX2 ! ! D61 D(5,4,9,10) 60.0 estimate D2E/DX2 ! ! D62 D(5,4,9,11) 180.0 estimate D2E/DX2 ! ! D63 D(5,4,9,12) -60.0 estimate D2E/DX2 ! ! D64 D(13,4,9,10) -60.0 estimate D2E/DX2 ! ! D65 D(13,4,9,11) 60.0 estimate D2E/DX2 ! ! D66 D(13,4,9,12) 180.0 estimate D2E/DX2 ! ! D67 D(3,4,13,14) 180.0 estimate D2E/DX2 ! ! D68 D(5,4,13,14) -60.0 estimate D2E/DX2 ! ! D69 D(9,4,13,14) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 156 maximum allowed number of steps= 168. 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 6 0 2.903852 0.000000 4.106667 10 1 0 2.903852 0.000000 5.196667 11 1 0 3.417683 -0.889981 3.743333 12 1 0 3.417683 0.889981 3.743333 13 8 0 0.744819 -1.224745 4.093333 14 1 0 0.744819 -1.224745 5.143333 15 1 0 1.965757 -0.889981 1.690000 16 1 0 1.965757 0.889981 1.690000 17 1 0 -0.513831 0.889981 1.903333 18 1 0 -0.513831 -0.889981 1.903333 19 6 0 -1.451926 0.000000 -0.513333 20 1 0 -1.451926 0.000000 -1.603333 21 1 0 -1.965757 -0.889981 -0.150000 22 1 0 -1.965757 0.889981 -0.150000 23 6 0 0.725963 -1.257405 -0.513333 24 1 0 0.725963 -1.257405 -1.603333 25 1 0 1.753625 -1.257405 -0.150000 26 1 0 0.212132 -2.147386 -0.150000 27 8 0 0.707107 1.224745 -0.500000 28 1 0 0.707107 1.224745 -1.550000 --------------------------------------------------------------------- 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 C 5.029619 3.875582 2.514809 1.540000 2.514809 10 H 5.952957 4.669429 3.462461 2.163046 2.740870 11 H 5.146374 4.162607 2.740870 2.163046 3.462461 12 H 5.146374 4.162607 2.740870 2.163046 2.740870 13 O 4.337065 2.928185 2.482257 1.500000 2.482257 14 H 5.339348 3.877985 3.398250 2.098214 2.690000 15 H 2.740870 2.163046 1.090000 2.163046 3.462461 16 H 2.740870 2.163046 1.090000 2.163046 2.740870 17 H 2.163046 1.090000 2.163046 2.740870 2.554754 18 H 2.163046 1.090000 2.163046 2.740870 3.317082 19 C 1.540000 2.514809 3.875582 5.029619 5.260101 20 H 2.163046 3.462461 4.669429 5.952957 6.239260 21 H 2.163046 2.740870 4.162607 5.146374 5.475019 22 H 2.163046 2.740870 4.162607 5.146374 5.049710 23 C 1.540000 2.514809 2.948875 4.355778 5.260101 24 H 2.163046 3.462461 3.934374 5.395687 6.239260 25 H 2.163046 2.740870 2.554754 3.960383 5.049710 26 H 2.163046 2.740870 3.317082 4.490089 5.475019 27 O 1.500000 2.482257 2.928185 4.337065 4.606821 28 H 2.098214 3.398250 3.877985 5.339348 5.656792 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 C 2.740870 2.740870 3.462461 0.000000 10 H 2.514809 3.080996 3.737486 1.090000 0.000000 11 H 3.737486 3.737486 4.294772 1.090000 1.779963 12 H 3.080996 2.514809 3.737486 1.090000 1.779963 13 O 2.716389 3.426188 2.716389 2.482257 2.716389 14 H 2.482794 3.684599 3.035830 2.690000 2.482794 15 H 4.294772 3.737486 3.737486 2.740870 3.737486 16 H 3.737486 2.514809 3.080996 2.740870 3.737486 17 H 3.538097 2.835819 1.888280 4.162607 4.828941 18 H 4.122426 3.960606 2.835819 4.162607 4.828941 19 C 6.239260 5.475019 4.585117 6.349583 7.181706 20 H 7.250122 6.359518 5.611678 7.181706 8.075444 21 H 6.359518 5.887206 4.747462 6.528734 7.286426 22 H 5.997266 5.197564 4.249957 6.528734 7.286426 23 C 6.239260 5.475019 5.049710 5.260101 6.239260 24 H 7.250122 6.359518 5.997266 6.239260 7.250122 25 H 5.997266 5.197564 5.070174 4.585117 5.611678 26 H 6.359518 5.887206 5.197564 5.475019 6.359518 27 O 5.696791 4.375031 4.361724 5.248530 6.227174 28 H 6.746772 5.399481 5.388704 6.190603 7.200222 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 O 2.716389 3.426188 0.000000 14 H 3.035830 3.684599 1.050000 0.000000 15 H 2.514809 3.080996 2.716389 3.678079 0.000000 16 H 3.080996 2.514809 3.426188 4.229452 1.779963 17 H 4.691553 4.340783 3.294293 4.068644 3.059760 18 H 4.340783 4.691553 2.548012 3.491972 2.488748 19 C 6.528734 6.528734 5.248530 6.190603 4.162607 20 H 7.286426 7.286426 6.227174 7.200222 4.828941 21 H 6.643754 6.878062 5.046302 5.956397 4.340783 22 H 6.878062 6.643754 5.461242 6.311788 4.691553 23 C 5.049710 5.475019 4.606821 5.656792 2.554754 24 H 5.997266 6.359518 5.696791 6.746772 3.538097 25 H 4.249957 4.747462 4.361724 5.388704 1.888280 26 H 5.197564 5.887206 4.375031 5.399481 2.835819 27 O 5.461242 5.046302 5.205779 6.152124 3.294293 28 H 6.311788 5.956397 6.152124 7.127562 4.068644 16 17 18 19 20 16 H 0.000000 17 H 2.488748 0.000000 18 H 3.059760 1.779963 0.000000 19 C 4.162607 2.740870 2.740870 0.000000 20 H 4.828941 3.737486 3.737486 1.090000 0.000000 21 H 4.691553 3.080996 2.514809 1.090000 1.779963 22 H 4.340783 2.514809 3.080996 1.090000 1.779963 23 C 3.317082 3.462461 2.740870 2.514809 2.740870 24 H 4.122426 4.294772 3.737486 2.740870 2.514809 25 H 2.835819 3.737486 3.080996 3.462461 3.737486 26 H 3.960606 3.737486 2.514809 2.740870 3.080996 27 O 2.548012 2.716389 3.426188 2.482257 2.716389 28 H 3.491972 3.678079 4.229452 2.690000 2.482794 21 22 23 24 25 21 H 0.000000 22 H 1.779963 0.000000 23 C 2.740870 3.462461 0.000000 24 H 3.080996 3.737486 1.090000 0.000000 25 H 3.737486 4.294772 1.090000 1.779963 0.000000 26 H 2.514809 3.737486 1.090000 1.779963 1.779963 27 O 3.426188 2.716389 2.482257 2.716389 2.716389 28 H 3.684599 3.035830 2.690000 2.482794 3.035830 26 27 28 26 H 0.000000 27 O 3.426188 0.000000 28 H 3.684599 1.050000 0.000000 Stoichiometry C8H18O2 Framework group CI[X(C8H18O2)] Deg. of freedom 39 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725963 0.000000 -1.796667 2 6 0 -0.725963 0.000000 -0.256667 3 6 0 0.725963 -0.000000 0.256667 4 6 0 0.725963 -0.000000 1.796667 5 6 0 0.000000 1.257405 2.310000 6 1 0 -0.000000 1.257405 3.400000 7 1 0 0.513831 2.147386 1.946667 8 1 0 -1.027662 1.257405 1.946667 9 6 0 2.177889 0.000000 2.310000 10 1 0 2.177889 0.000000 3.400000 11 1 0 2.691720 -0.889981 1.946667 12 1 0 2.691720 0.889981 1.946667 13 8 0 0.018856 -1.224745 2.296667 14 1 0 0.018856 -1.224745 3.346667 15 1 0 1.239794 -0.889981 -0.106667 16 1 0 1.239794 0.889981 -0.106667 17 1 0 -1.239794 0.889981 0.106667 18 1 0 -1.239794 -0.889981 0.106667 19 6 0 -2.177889 0.000000 -2.310000 20 1 0 -2.177889 0.000000 -3.400000 21 1 0 -2.691720 -0.889981 -1.946667 22 1 0 -2.691720 0.889981 -1.946667 23 6 0 0.000000 -1.257405 -2.310000 24 1 0 0.000000 -1.257405 -3.400000 25 1 0 1.027662 -1.257405 -1.946667 26 1 0 -0.513831 -2.147386 -1.946667 27 8 0 -0.018856 1.224745 -2.296667 28 1 0 -0.018856 1.224745 -3.346667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2654876 0.6409274 0.6386134 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of AG symmetry. There are 93 symmetry adapted cartesian basis functions of AU symmetry. There are 93 symmetry adapted basis functions of AG symmetry. There are 93 symmetry adapted basis functions of AU symmetry. 186 basis functions, 352 primitive gaussians, 186 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 596.4085687287 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 186 RedAO= T EigKep= 2.38D-03 NBF= 93 93 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 93 93 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=226893621. 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. Inv3: Mode=1 IEnd= 9526572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1596 101. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1670 593. Error on total polarization charges = 0.00899 SCF Done: E(RB3LYP) = -466.120050090 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.14193 -19.14193 -10.23774 -10.23773 -10.17288 Alpha occ. eigenvalues -- -10.17268 -10.16804 -10.16804 -10.16743 -10.16743 Alpha occ. eigenvalues -- -0.97853 -0.97712 -0.80508 -0.77321 -0.71612 Alpha occ. eigenvalues -- -0.68692 -0.68257 -0.63295 -0.54944 -0.54909 Alpha occ. eigenvalues -- -0.48038 -0.47071 -0.46385 -0.44121 -0.42391 Alpha occ. eigenvalues -- -0.42127 -0.40592 -0.40539 -0.40166 -0.39038 Alpha occ. eigenvalues -- -0.38262 -0.36689 -0.35004 -0.34828 -0.34743 Alpha occ. eigenvalues -- -0.33300 -0.31633 -0.31386 -0.29196 -0.26133 Alpha occ. eigenvalues -- -0.25806 Alpha virt. eigenvalues -- 0.05411 0.06645 0.10728 0.11772 0.12243 Alpha virt. eigenvalues -- 0.12809 0.12953 0.16056 0.16060 0.16364 Alpha virt. eigenvalues -- 0.17428 0.18759 0.19399 0.20128 0.20221 Alpha virt. eigenvalues -- 0.20668 0.21218 0.21981 0.22255 0.22756 Alpha virt. eigenvalues -- 0.24561 0.25639 0.25805 0.26246 0.28429 Alpha virt. eigenvalues -- 0.30591 0.30772 0.49160 0.51592 0.52709 Alpha virt. eigenvalues -- 0.54440 0.54885 0.55325 0.57746 0.58377 Alpha virt. eigenvalues -- 0.59480 0.60468 0.63089 0.64979 0.67678 Alpha virt. eigenvalues -- 0.68223 0.70664 0.71679 0.72955 0.73926 Alpha virt. eigenvalues -- 0.74885 0.79401 0.80148 0.81485 0.83111 Alpha virt. eigenvalues -- 0.85169 0.86314 0.87116 0.90183 0.90385 Alpha virt. eigenvalues -- 0.90440 0.91660 0.92386 0.92522 0.92762 Alpha virt. eigenvalues -- 0.93518 0.94524 0.96158 0.96720 0.98214 Alpha virt. eigenvalues -- 0.98772 1.00458 1.01272 1.04518 1.05041 Alpha virt. eigenvalues -- 1.05555 1.06664 1.13701 1.15408 1.19898 Alpha virt. eigenvalues -- 1.22338 1.28681 1.36408 1.37928 1.41281 Alpha virt. eigenvalues -- 1.44449 1.44981 1.45376 1.54106 1.54722 Alpha virt. eigenvalues -- 1.58665 1.66353 1.69400 1.72563 1.73832 Alpha virt. eigenvalues -- 1.75093 1.75428 1.78864 1.83842 1.84507 Alpha virt. eigenvalues -- 1.87069 1.87259 1.89049 1.90182 1.90917 Alpha virt. eigenvalues -- 1.91325 1.93593 1.97619 2.00963 2.08189 Alpha virt. eigenvalues -- 2.10080 2.12525 2.15710 2.18112 2.21502 Alpha virt. eigenvalues -- 2.21958 2.22736 2.22872 2.24966 2.25018 Alpha virt. eigenvalues -- 2.25521 2.27053 2.29899 2.30483 2.30523 Alpha virt. eigenvalues -- 2.32430 2.36905 2.39085 2.42870 2.48763 Alpha virt. eigenvalues -- 2.58113 2.59359 2.61147 2.65488 2.70519 Alpha virt. eigenvalues -- 2.74380 2.79895 2.87481 2.93341 2.93724 Alpha virt. eigenvalues -- 3.71108 3.78680 4.17917 4.24221 4.31109 Alpha virt. eigenvalues -- 4.31446 4.34140 4.48624 4.59958 4.72761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.627233 0.376811 -0.034145 0.004129 0.000328 -0.000003 2 C 0.376811 5.106064 0.363980 -0.034145 -0.013414 0.000373 3 C -0.034145 0.363980 5.106064 0.376811 -0.067913 0.005691 4 C 0.004129 -0.034145 0.376811 4.627233 0.373199 -0.027063 5 C 0.000328 -0.013414 -0.067913 0.373199 5.222172 0.360780 6 H -0.000003 0.000373 0.005691 -0.027063 0.360780 0.571581 7 H -0.000033 0.000012 -0.001706 -0.024443 0.349250 -0.026258 8 H -0.000070 0.000278 -0.009279 -0.029028 0.364839 -0.027157 9 C -0.000101 0.005066 -0.066479 0.380306 -0.075654 -0.006204 10 H 0.000002 -0.000183 0.005495 -0.026085 -0.006207 0.004432 11 H -0.000003 -0.000014 -0.006974 -0.027132 0.006519 -0.000083 12 H -0.000008 -0.000095 -0.001452 -0.025256 -0.000734 0.000149 13 O 0.000129 -0.002688 -0.045719 0.212915 -0.047063 -0.001553 14 H 0.000003 0.000092 0.005738 -0.016364 -0.004627 0.004145 15 H -0.007454 -0.038003 0.360692 -0.028899 0.006618 -0.000176 16 H -0.006287 -0.037738 0.369968 -0.030035 -0.004160 -0.000014 17 H -0.028899 0.360692 -0.038003 -0.007454 0.001148 -0.000050 18 H -0.030035 0.369968 -0.037738 -0.006287 -0.000621 -0.000069 19 C 0.380306 -0.066479 0.005066 -0.000101 -0.000005 -0.000000 20 H -0.026085 0.005495 -0.000183 0.000002 0.000000 0.000000 21 H -0.025256 -0.001452 -0.000095 -0.000008 0.000001 -0.000000 22 H -0.027132 -0.006974 -0.000014 -0.000003 -0.000008 0.000000 23 C 0.373199 -0.067913 -0.013414 0.000328 -0.000019 0.000000 24 H -0.027063 0.005691 0.000373 -0.000003 0.000000 -0.000000 25 H -0.029028 -0.009279 0.000278 -0.000070 -0.000007 0.000000 26 H -0.024443 -0.001706 0.000012 -0.000033 0.000001 -0.000000 27 O 0.212915 -0.045719 -0.002688 0.000129 -0.000007 -0.000000 28 H -0.016364 0.005738 0.000092 0.000003 0.000000 0.000000 7 8 9 10 11 12 1 C -0.000033 -0.000070 -0.000101 0.000002 -0.000003 -0.000008 2 C 0.000012 0.000278 0.005066 -0.000183 -0.000014 -0.000095 3 C -0.001706 -0.009279 -0.066479 0.005495 -0.006974 -0.001452 4 C -0.024443 -0.029028 0.380306 -0.026085 -0.027132 -0.025256 5 C 0.349250 0.364839 -0.075654 -0.006207 0.006519 -0.000734 6 H -0.026258 -0.027157 -0.006204 0.004432 -0.000083 0.000149 7 H 0.575665 -0.027375 -0.000566 0.000187 -0.000126 0.000674 8 H -0.027375 0.557901 0.006187 -0.000086 -0.000221 -0.000107 9 C -0.000566 0.006187 5.197964 0.359860 0.362556 0.349910 10 H 0.000187 -0.000086 0.359860 0.573910 -0.029073 -0.026454 11 H -0.000126 -0.000221 0.362556 -0.029073 0.566873 -0.026435 12 H 0.000674 -0.000107 0.349910 -0.026454 -0.026435 0.576408 13 O 0.003452 0.001210 -0.044681 -0.001351 0.001446 0.003421 14 H -0.000059 -0.000326 -0.004232 0.004324 -0.000403 -0.000058 15 H -0.000143 -0.000091 -0.006769 -0.000072 0.005644 0.000196 16 H 0.002182 0.000264 -0.002288 -0.000021 -0.000017 0.002441 17 H 0.000352 0.004280 0.000036 0.000002 0.000006 -0.000000 18 H 0.000048 0.001422 0.000421 -0.000002 -0.000004 -0.000019 19 C -0.000000 0.000023 0.000002 -0.000000 0.000000 -0.000000 20 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000001 -0.000000 0.000000 0.000000 0.000000 22 H 0.000000 -0.000018 0.000000 0.000000 0.000000 0.000000 23 C 0.000001 -0.000007 -0.000005 0.000000 -0.000008 0.000001 24 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000001 -0.000001 0.000023 -0.000000 -0.000018 0.000001 26 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 27 O 0.000002 -0.000015 0.000000 0.000000 0.000000 -0.000002 28 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000129 0.000003 -0.007454 -0.006287 -0.028899 -0.030035 2 C -0.002688 0.000092 -0.038003 -0.037738 0.360692 0.369968 3 C -0.045719 0.005738 0.360692 0.369968 -0.038003 -0.037738 4 C 0.212915 -0.016364 -0.028899 -0.030035 -0.007454 -0.006287 5 C -0.047063 -0.004627 0.006618 -0.004160 0.001148 -0.000621 6 H -0.001553 0.004145 -0.000176 -0.000014 -0.000050 -0.000069 7 H 0.003452 -0.000059 -0.000143 0.002182 0.000352 0.000048 8 H 0.001210 -0.000326 -0.000091 0.000264 0.004280 0.001422 9 C -0.044681 -0.004232 -0.006769 -0.002288 0.000036 0.000421 10 H -0.001351 0.004324 -0.000072 -0.000021 0.000002 -0.000002 11 H 0.001446 -0.000403 0.005644 -0.000017 0.000006 -0.000004 12 H 0.003421 -0.000058 0.000196 0.002441 -0.000000 -0.000019 13 O 8.373940 0.218711 0.001283 0.002349 -0.000285 0.011498 14 H 0.218711 0.401856 -0.000189 -0.000161 -0.000055 -0.000407 15 H 0.001283 -0.000189 0.590652 -0.032900 0.005334 -0.004112 16 H 0.002349 -0.000161 -0.032900 0.568205 -0.004112 0.005107 17 H -0.000285 -0.000055 0.005334 -0.004112 0.590652 -0.032900 18 H 0.011498 -0.000407 -0.004112 0.005107 -0.032900 0.568205 19 C 0.000000 -0.000000 0.000036 0.000421 -0.006769 -0.002288 20 H 0.000000 0.000000 0.000002 -0.000002 -0.000072 -0.000021 21 H -0.000002 0.000000 -0.000000 -0.000019 0.000196 0.002441 22 H 0.000000 -0.000000 0.000006 -0.000004 0.005644 -0.000017 23 C -0.000007 0.000000 0.001148 -0.000621 0.006618 -0.004160 24 H -0.000000 0.000000 -0.000050 -0.000069 -0.000176 -0.000014 25 H -0.000015 0.000000 0.004280 0.001422 -0.000091 0.000264 26 H 0.000002 -0.000000 0.000352 0.000048 -0.000143 0.002182 27 O -0.000001 0.000000 -0.000285 0.011498 0.001283 0.002349 28 H 0.000000 -0.000000 -0.000055 -0.000407 -0.000189 -0.000161 19 20 21 22 23 24 1 C 0.380306 -0.026085 -0.025256 -0.027132 0.373199 -0.027063 2 C -0.066479 0.005495 -0.001452 -0.006974 -0.067913 0.005691 3 C 0.005066 -0.000183 -0.000095 -0.000014 -0.013414 0.000373 4 C -0.000101 0.000002 -0.000008 -0.000003 0.000328 -0.000003 5 C -0.000005 0.000000 0.000001 -0.000008 -0.000019 0.000000 6 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 7 H -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.000000 8 H 0.000023 -0.000000 0.000001 -0.000018 -0.000007 0.000000 9 C 0.000002 -0.000000 -0.000000 0.000000 -0.000005 -0.000000 10 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000008 0.000000 12 H -0.000000 0.000000 0.000000 0.000000 0.000001 -0.000000 13 O 0.000000 0.000000 -0.000002 0.000000 -0.000007 -0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 15 H 0.000036 0.000002 -0.000000 0.000006 0.001148 -0.000050 16 H 0.000421 -0.000002 -0.000019 -0.000004 -0.000621 -0.000069 17 H -0.006769 -0.000072 0.000196 0.005644 0.006618 -0.000176 18 H -0.002288 -0.000021 0.002441 -0.000017 -0.004160 -0.000014 19 C 5.197964 0.359860 0.349910 0.362556 -0.075654 -0.006204 20 H 0.359860 0.573910 -0.026454 -0.029073 -0.006207 0.004432 21 H 0.349910 -0.026454 0.576408 -0.026435 -0.000734 0.000149 22 H 0.362556 -0.029073 -0.026435 0.566873 0.006519 -0.000083 23 C -0.075654 -0.006207 -0.000734 0.006519 5.222172 0.360780 24 H -0.006204 0.004432 0.000149 -0.000083 0.360780 0.571581 25 H 0.006187 -0.000086 -0.000107 -0.000221 0.364839 -0.027157 26 H -0.000566 0.000187 0.000674 -0.000126 0.349250 -0.026258 27 O -0.044681 -0.001351 0.003421 0.001446 -0.047063 -0.001553 28 H -0.004232 0.004324 -0.000058 -0.000403 -0.004627 0.004145 25 26 27 28 1 C -0.029028 -0.024443 0.212915 -0.016364 2 C -0.009279 -0.001706 -0.045719 0.005738 3 C 0.000278 0.000012 -0.002688 0.000092 4 C -0.000070 -0.000033 0.000129 0.000003 5 C -0.000007 0.000001 -0.000007 0.000000 6 H 0.000000 -0.000000 -0.000000 0.000000 7 H 0.000001 -0.000000 0.000002 -0.000000 8 H -0.000001 0.000001 -0.000015 0.000000 9 C 0.000023 -0.000000 0.000000 -0.000000 10 H -0.000000 -0.000000 0.000000 0.000000 11 H -0.000018 0.000000 0.000000 -0.000000 12 H 0.000001 0.000000 -0.000002 0.000000 13 O -0.000015 0.000002 -0.000001 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 15 H 0.004280 0.000352 -0.000285 -0.000055 16 H 0.001422 0.000048 0.011498 -0.000407 17 H -0.000091 -0.000143 0.001283 -0.000189 18 H 0.000264 0.002182 0.002349 -0.000161 19 C 0.006187 -0.000566 -0.044681 -0.004232 20 H -0.000086 0.000187 -0.001351 0.004324 21 H -0.000107 0.000674 0.003421 -0.000058 22 H -0.000221 -0.000126 0.001446 -0.000403 23 C 0.364839 0.349250 -0.047063 -0.004627 24 H -0.027157 -0.026258 -0.001553 0.004145 25 H 0.557901 -0.027375 0.001210 -0.000326 26 H -0.027375 0.575665 0.003452 -0.000059 27 O 0.001210 0.003452 8.373940 0.218711 28 H -0.000326 -0.000059 0.218711 0.401856 Mulliken charges: 1 1 C 0.307354 2 C -0.274459 3 C -0.274459 4 C 0.307354 5 C -0.464417 6 H 0.141478 7 H 0.148883 8 H 0.157375 9 C -0.455351 10 H 0.141322 11 H 0.147466 12 H 0.147421 13 O -0.686992 14 H 0.392012 15 H 0.142957 16 H 0.154950 17 H 0.142957 18 H 0.154950 19 C -0.455351 20 H 0.141322 21 H 0.147421 22 H 0.147466 23 C -0.464417 24 H 0.141478 25 H 0.157375 26 H 0.148883 27 O -0.686992 28 H 0.392012 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.307354 2 C 0.023448 3 C 0.023448 4 C 0.307354 5 C -0.016681 9 C -0.019141 13 O -0.294980 19 C -0.019141 23 C -0.016681 27 O -0.294980 Electronic spatial extent (au): = 2048.2983 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3112 YY= -68.2661 ZZ= -49.4940 XY= 0.3269 XZ= 2.1667 YZ= 1.8580 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6208 YY= -7.5756 ZZ= 11.1965 XY= 0.3269 XZ= 2.1667 YZ= 1.8580 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -650.0869 YYYY= -381.0833 ZZZZ= -1345.8027 XXXY= 1.9320 XXXZ= -288.0323 YYYX= 8.0926 YYYZ= -28.2968 ZZZX= -266.5676 ZZZY= -113.7511 XXYY= -162.0212 XXZZ= -399.0228 YYZZ= -340.7056 XXYZ= -9.3943 YYXZ= -90.8358 ZZXY= 2.5467 N-N= 5.964085687287D+02 E-N=-2.277799636715D+03 KE= 4.614776248458D+02 Symmetry AG KE= 2.322974975148D+02 Symmetry AU KE= 2.291801273310D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003909620 0.002631751 -0.017754982 2 6 0.022846394 0.009838360 -0.020430737 3 6 -0.022846394 -0.009838360 0.020430737 4 6 0.003909620 -0.002631751 0.017754982 5 6 0.001678728 -0.012123429 0.000017179 6 1 -0.000924122 0.002946625 0.004122151 7 1 -0.000175016 0.004562035 0.000421021 8 1 -0.001579774 0.003662695 0.005142133 9 6 -0.012500105 -0.004489785 -0.002676682 10 1 0.003636253 0.000344649 0.004336292 11 1 0.003761755 -0.002265531 0.000271470 12 1 0.003860489 0.002040097 0.000524270 13 8 0.010064608 0.015653753 0.034652448 14 1 0.003703608 0.006655450 -0.057808035 15 1 0.003982051 0.000085573 0.002469852 16 1 0.003051956 0.000458945 0.000361628 17 1 -0.003982051 -0.000085573 -0.002469852 18 1 -0.003051956 -0.000458945 -0.000361628 19 6 0.012500105 0.004489785 0.002676682 20 1 -0.003636253 -0.000344649 -0.004336292 21 1 -0.003860489 -0.002040097 -0.000524270 22 1 -0.003761755 0.002265531 -0.000271470 23 6 -0.001678728 0.012123429 -0.000017179 24 1 0.000924122 -0.002946625 -0.004122151 25 1 0.001579774 -0.003662695 -0.005142133 26 1 0.000175016 -0.004562035 -0.000421021 27 8 -0.010064608 -0.015653753 -0.034652448 28 1 -0.003703608 -0.006655450 0.057808035 ------------------------------------------------------------------- Cartesian Forces: Max 0.057808035 RMS 0.012767388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057808205 RMS 0.009794495 Search for a local minimum. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.03840 Eigenvalues --- 0.03840 0.04739 0.04739 0.04896 0.04896 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05848 0.05848 Eigenvalues --- 0.05848 0.05848 0.07655 0.07655 0.11701 Eigenvalues --- 0.11701 0.15972 0.15972 0.15972 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21948 Eigenvalues --- 0.21948 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.32377 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.39877 0.39877 RFO step: Lambda=-4.63224787D-02 EMin= 2.36824209D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.10236344 RMS(Int)= 0.00183228 Iteration 2 RMS(Cart)= 0.00301831 RMS(Int)= 0.00041886 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00041885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041885 ClnCor: largest displacement from symmetrization is 1.92D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00677 0.00000 0.01683 0.01683 2.92701 R2 2.91018 -0.00036 0.00000 -0.00089 -0.00089 2.90929 R3 2.91018 0.00293 0.00000 0.00729 0.00729 2.91747 R4 2.83459 -0.03242 0.00000 -0.07225 -0.07225 2.76234 R5 2.91018 0.00963 0.00000 0.02397 0.02397 2.93415 R6 2.05980 0.00098 0.00000 0.00206 0.00206 2.06186 R7 2.05980 0.00169 0.00000 0.00354 0.00354 2.06334 R8 2.91018 0.00677 0.00000 0.01683 0.01683 2.92701 R9 2.05980 0.00098 0.00000 0.00206 0.00206 2.06186 R10 2.05980 0.00169 0.00000 0.00354 0.00354 2.06334 R11 2.91018 0.00293 0.00000 0.00729 0.00729 2.91747 R12 2.91018 -0.00036 0.00000 -0.00089 -0.00089 2.90929 R13 2.83459 -0.03242 0.00000 -0.07225 -0.07225 2.76234 R14 2.05980 0.00412 0.00000 0.00862 0.00862 2.06842 R15 2.05980 0.00350 0.00000 0.00732 0.00732 2.06712 R16 2.05980 -0.00022 0.00000 -0.00047 -0.00047 2.05934 R17 2.05980 0.00434 0.00000 0.00907 0.00907 2.06887 R18 2.05980 0.00353 0.00000 0.00738 0.00738 2.06719 R19 2.05980 0.00331 0.00000 0.00692 0.00692 2.06672 R20 1.98421 -0.05781 0.00000 -0.10712 -0.10712 1.87709 R21 2.05980 0.00434 0.00000 0.00907 0.00907 2.06887 R22 2.05980 0.00331 0.00000 0.00692 0.00692 2.06672 R23 2.05980 0.00353 0.00000 0.00738 0.00738 2.06719 R24 2.05980 0.00412 0.00000 0.00862 0.00862 2.06842 R25 2.05980 -0.00022 0.00000 -0.00047 -0.00047 2.05934 R26 2.05980 0.00350 0.00000 0.00732 0.00732 2.06712 R27 1.98421 -0.05781 0.00000 -0.10712 -0.10712 1.87709 A1 1.91063 -0.00085 0.00000 -0.00107 -0.00187 1.90876 A2 1.91063 0.01243 0.00000 0.06489 0.06504 1.97567 A3 1.91063 -0.00903 0.00000 -0.04930 -0.04943 1.86120 A4 1.91063 -0.00534 0.00000 -0.00901 -0.00958 1.90105 A5 1.91063 0.00303 0.00000 -0.00465 -0.00511 1.90553 A6 1.91063 -0.00023 0.00000 -0.00086 -0.00015 1.91049 A7 1.91063 0.03107 0.00000 0.10334 0.10326 2.01389 A8 1.91063 -0.01151 0.00000 -0.04318 -0.04374 1.86690 A9 1.91063 -0.00960 0.00000 -0.02751 -0.02905 1.88159 A10 1.91063 -0.00733 0.00000 -0.01614 -0.01519 1.89544 A11 1.91063 -0.00665 0.00000 -0.00666 -0.00681 1.90382 A12 1.91063 0.00402 0.00000 -0.00984 -0.01114 1.89949 A13 1.91063 0.03107 0.00000 0.10334 0.10326 2.01389 A14 1.91063 -0.00733 0.00000 -0.01614 -0.01519 1.89544 A15 1.91063 -0.00665 0.00000 -0.00666 -0.00681 1.90382 A16 1.91063 -0.01151 0.00000 -0.04318 -0.04374 1.86690 A17 1.91063 -0.00960 0.00000 -0.02751 -0.02905 1.88159 A18 1.91063 0.00402 0.00000 -0.00984 -0.01114 1.89949 A19 1.91063 0.01243 0.00000 0.06489 0.06504 1.97567 A20 1.91063 -0.00085 0.00000 -0.00107 -0.00187 1.90876 A21 1.91063 -0.00903 0.00000 -0.04930 -0.04943 1.86120 A22 1.91063 -0.00534 0.00000 -0.00901 -0.00958 1.90105 A23 1.91063 -0.00023 0.00000 -0.00086 -0.00015 1.91049 A24 1.91063 0.00303 0.00000 -0.00465 -0.00511 1.90553 A25 1.91063 0.00198 0.00000 0.00570 0.00565 1.91628 A26 1.91063 0.00258 0.00000 0.01093 0.01075 1.92138 A27 1.91063 0.00762 0.00000 0.03205 0.03181 1.94245 A28 1.91063 -0.00328 0.00000 -0.01629 -0.01629 1.89435 A29 1.91063 -0.00519 0.00000 -0.02196 -0.02206 1.88857 A30 1.91063 -0.00371 0.00000 -0.01043 -0.01078 1.89986 A31 1.91063 0.00411 0.00000 0.01644 0.01634 1.92698 A32 1.91063 0.00245 0.00000 0.00993 0.00985 1.92049 A33 1.91063 0.00283 0.00000 0.01117 0.01109 1.92172 A34 1.91063 -0.00320 0.00000 -0.01252 -0.01261 1.89803 A35 1.91063 -0.00355 0.00000 -0.01444 -0.01453 1.89610 A36 1.91063 -0.00264 0.00000 -0.01058 -0.01063 1.90000 A37 1.91063 -0.01511 0.00000 -0.06039 -0.06039 1.85024 A38 1.91063 0.00411 0.00000 0.01644 0.01634 1.92698 A39 1.91063 0.00283 0.00000 0.01117 0.01109 1.92172 A40 1.91063 0.00245 0.00000 0.00993 0.00985 1.92049 A41 1.91063 -0.00355 0.00000 -0.01444 -0.01453 1.89610 A42 1.91063 -0.00320 0.00000 -0.01252 -0.01261 1.89803 A43 1.91063 -0.00264 0.00000 -0.01058 -0.01063 1.90000 A44 1.91063 0.00198 0.00000 0.00570 0.00565 1.91628 A45 1.91063 0.00762 0.00000 0.03205 0.03181 1.94245 A46 1.91063 0.00258 0.00000 0.01093 0.01075 1.92138 A47 1.91063 -0.00519 0.00000 -0.02196 -0.02206 1.88857 A48 1.91063 -0.00328 0.00000 -0.01629 -0.01629 1.89435 A49 1.91063 -0.00371 0.00000 -0.01043 -0.01078 1.89986 A50 1.91063 -0.01511 0.00000 -0.06039 -0.06039 1.85024 D1 3.14159 0.00263 0.00000 0.04559 0.04581 -3.09578 D2 -1.04720 0.00563 0.00000 0.06266 0.06195 -0.98525 D3 1.04720 -0.00237 0.00000 0.00732 0.00788 1.05508 D4 1.04720 0.00209 0.00000 0.01753 0.01719 1.06439 D5 3.14159 0.00509 0.00000 0.03460 0.03333 -3.10827 D6 -1.04720 -0.00291 0.00000 -0.02074 -0.02074 -1.06794 D7 -1.04720 0.00029 0.00000 0.00905 0.00976 -1.03743 D8 1.04720 0.00329 0.00000 0.02612 0.02590 1.07309 D9 3.14159 -0.00471 0.00000 -0.02923 -0.02817 3.11342 D10 3.14159 -0.00693 0.00000 -0.04418 -0.04413 3.09747 D11 -1.04720 -0.00702 0.00000 -0.04496 -0.04490 -1.09209 D12 1.04720 -0.00703 0.00000 -0.04500 -0.04495 1.00225 D13 -1.04720 0.00450 0.00000 0.02913 0.02890 -1.01829 D14 1.04720 0.00440 0.00000 0.02835 0.02814 1.07533 D15 3.14159 0.00440 0.00000 0.02831 0.02808 -3.11351 D16 1.04720 0.00281 0.00000 0.01971 0.01988 1.06708 D17 3.14159 0.00271 0.00000 0.01893 0.01911 -3.12248 D18 -1.04720 0.00270 0.00000 0.01889 0.01905 -1.02815 D19 -3.14159 0.00134 0.00000 0.00415 0.00401 -3.13758 D20 -1.04720 0.00087 0.00000 0.00037 0.00020 -1.04700 D21 1.04720 0.00257 0.00000 0.01392 0.01391 1.06111 D22 1.04720 -0.00195 0.00000 -0.02877 -0.02893 1.01827 D23 3.14159 -0.00242 0.00000 -0.03254 -0.03274 3.10885 D24 -1.04720 -0.00072 0.00000 -0.01899 -0.01903 -1.06623 D25 -1.04720 -0.00225 0.00000 -0.01703 -0.01682 -1.06401 D26 1.04720 -0.00272 0.00000 -0.02080 -0.02063 1.02657 D27 3.14159 -0.00102 0.00000 -0.00725 -0.00692 3.13467 D28 3.14159 0.00468 0.00000 0.02644 0.02631 -3.11528 D29 -1.04720 -0.00004 0.00000 -0.00791 -0.00761 -1.05481 D30 1.04720 -0.00487 0.00000 -0.02232 -0.02249 1.02471 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00044 0.00000 0.00051 0.00057 -1.04662 D33 1.04720 -0.00319 0.00000 -0.02550 -0.02599 1.02121 D34 1.04720 -0.00044 0.00000 -0.00051 -0.00057 1.04662 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 -0.00363 0.00000 -0.02602 -0.02656 -1.07376 D37 -1.04720 0.00319 0.00000 0.02550 0.02599 -1.02121 D38 1.04720 0.00363 0.00000 0.02602 0.02656 1.07376 D39 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.04720 -0.00209 0.00000 -0.01753 -0.01719 -1.06439 D41 3.14159 -0.00263 0.00000 -0.04559 -0.04581 3.09578 D42 1.04720 -0.00029 0.00000 -0.00905 -0.00976 1.03743 D43 3.14159 -0.00509 0.00000 -0.03460 -0.03333 3.10827 D44 1.04720 -0.00563 0.00000 -0.06266 -0.06195 0.98525 D45 -1.04720 -0.00329 0.00000 -0.02612 -0.02590 -1.07309 D46 1.04720 0.00291 0.00000 0.02074 0.02074 1.06794 D47 -1.04720 0.00237 0.00000 -0.00732 -0.00788 -1.05508 D48 3.14159 0.00471 0.00000 0.02923 0.02817 -3.11342 D49 3.14159 -0.00134 0.00000 -0.00415 -0.00401 3.13758 D50 -1.04720 -0.00257 0.00000 -0.01392 -0.01391 -1.06111 D51 1.04720 -0.00087 0.00000 -0.00037 -0.00020 1.04700 D52 -1.04720 0.00195 0.00000 0.02877 0.02893 -1.01827 D53 1.04720 0.00072 0.00000 0.01899 0.01903 1.06623 D54 3.14159 0.00242 0.00000 0.03254 0.03274 -3.10885 D55 1.04720 0.00225 0.00000 0.01703 0.01682 1.06401 D56 3.14159 0.00102 0.00000 0.00725 0.00692 -3.13467 D57 -1.04720 0.00272 0.00000 0.02080 0.02063 -1.02657 D58 3.14159 0.00693 0.00000 0.04418 0.04413 -3.09747 D59 -1.04720 0.00703 0.00000 0.04500 0.04495 -1.00225 D60 1.04720 0.00702 0.00000 0.04496 0.04490 1.09209 D61 1.04720 -0.00450 0.00000 -0.02913 -0.02890 1.01829 D62 3.14159 -0.00440 0.00000 -0.02831 -0.02808 3.11351 D63 -1.04720 -0.00440 0.00000 -0.02835 -0.02814 -1.07533 D64 -1.04720 -0.00281 0.00000 -0.01971 -0.01988 -1.06708 D65 1.04720 -0.00270 0.00000 -0.01889 -0.01905 1.02815 D66 -3.14159 -0.00271 0.00000 -0.01893 -0.01911 3.12248 D67 3.14159 -0.00468 0.00000 -0.02644 -0.02631 3.11528 D68 -1.04720 0.00487 0.00000 0.02232 0.02249 -1.02471 D69 1.04720 0.00004 0.00000 0.00791 0.00761 1.05481 Item Value Threshold Converged? Maximum Force 0.057808 0.000450 NO RMS Force 0.009794 0.000300 NO Maximum Displacement 0.407572 0.001800 NO RMS Displacement 0.101371 0.001200 NO Predicted change in Energy=-2.564217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001166 -0.051445 -0.075481 2 6 0 0.020546 -0.016708 1.472916 3 6 0 1.431380 0.016708 2.120418 4 6 0 1.450760 0.051445 3.668814 5 6 0 0.753493 1.296532 4.257945 6 1 0 0.795848 1.262604 5.351160 7 1 0 1.258201 2.205673 3.918398 8 1 0 -0.293454 1.342384 3.959011 9 6 0 2.908714 0.015519 4.162000 10 1 0 2.941195 -0.005842 5.256110 11 1 0 3.412449 -0.876267 3.777809 12 1 0 3.445418 0.902469 3.813630 13 8 0 0.760265 -1.154170 4.123205 14 1 0 0.799846 -1.135025 5.115547 15 1 0 1.975673 -0.878315 1.815209 16 1 0 1.968816 0.896145 1.759946 17 1 0 -0.523747 0.878315 1.778124 18 1 0 -0.516890 -0.896145 1.833388 19 6 0 -1.456788 -0.015519 -0.568667 20 1 0 -1.489269 0.005842 -1.662776 21 1 0 -1.993492 -0.902469 -0.220297 22 1 0 -1.960523 0.876267 -0.184476 23 6 0 0.698433 -1.296532 -0.664612 24 1 0 0.656078 -1.262604 -1.757827 25 1 0 1.745380 -1.342384 -0.365678 26 1 0 0.193725 -2.205673 -0.325065 27 8 0 0.691661 1.154170 -0.529872 28 1 0 0.652080 1.135025 -1.522214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548908 0.000000 3 C 2.621475 1.552684 0.000000 4 C 4.016424 2.621475 1.548908 0.000000 5 C 4.600176 3.165154 2.581958 1.543858 0.000000 6 H 5.639741 4.156743 3.520491 2.173961 1.094561 7 H 4.756658 3.528619 2.838008 2.177170 1.093874 8 H 4.278632 2.850684 2.848315 2.189297 1.089753 9 C 5.139511 3.946356 2.520035 1.539530 2.509020 10 H 6.088654 4.779421 3.480318 2.178115 2.734694 11 H 5.212008 4.190033 2.732945 2.172729 3.467223 12 H 5.281857 4.248950 2.776309 2.173447 2.756658 13 O 4.406949 2.977421 2.415059 1.461767 2.454413 14 H 5.362724 3.889306 3.270493 1.981019 2.578778 15 H 2.856064 2.163805 1.091089 2.139121 3.491510 16 H 2.852782 2.170586 1.091873 2.150739 2.806657 17 H 2.139121 1.091089 2.163805 2.856064 2.820596 18 H 2.150739 1.091873 2.170586 2.852782 3.507162 19 C 1.539530 2.520035 3.946356 5.139511 5.468364 20 H 2.178115 3.480318 4.779421 6.088654 6.461486 21 H 2.173447 2.776309 4.248950 5.281857 5.695277 22 H 2.172729 2.732945 4.190033 5.212008 5.222797 23 C 1.543858 2.581958 3.165154 4.600176 5.564044 24 H 2.173961 3.520491 4.156743 5.639741 6.538210 25 H 2.189297 2.848315 2.850684 4.278632 5.415313 26 H 2.177170 2.838008 3.528619 4.756658 5.795064 27 O 1.461767 2.415059 2.977421 4.406949 4.790332 28 H 1.981019 3.270493 3.889306 5.362724 5.783304 6 7 8 9 10 6 H 0.000000 7 H 1.776501 0.000000 8 H 1.769470 1.776105 0.000000 9 C 2.726450 2.753237 3.472126 0.000000 10 H 2.494094 3.084273 3.736728 1.094800 0.000000 11 H 3.727842 3.762832 4.323074 1.093908 1.779071 12 H 3.084464 2.548183 3.767470 1.093661 1.777644 13 O 2.711077 3.402709 2.714787 2.446531 2.712672 14 H 2.409181 3.578200 2.944560 2.584633 2.424910 15 H 4.298660 3.801204 3.830970 2.678979 3.678755 16 H 3.795652 2.622738 3.186359 2.725578 3.739287 17 H 3.828263 3.085124 2.241576 4.267209 4.988381 18 H 4.331074 4.137570 3.095030 4.241265 4.946313 19 C 6.461604 5.695490 4.867968 6.437219 7.298655 20 H 7.483082 6.598284 5.900916 7.298655 8.215846 21 H 6.596142 6.112516 5.039455 6.639191 7.426042 22 H 6.195975 5.381550 4.490531 6.583480 7.375969 23 C 6.538210 5.795064 5.415313 5.468364 6.461486 24 H 7.545457 6.679149 6.353725 6.461604 7.483082 25 H 6.353725 5.583848 5.483408 4.867968 5.900916 26 H 6.679149 6.212895 5.583848 5.695490 6.598284 27 O 5.882954 4.605837 4.599559 5.312769 6.315347 28 H 6.876061 5.577986 5.566045 6.217393 7.244811 11 12 13 14 15 11 H 0.000000 12 H 1.779403 0.000000 13 O 2.688979 3.396417 0.000000 14 H 2.946556 3.584051 0.993316 0.000000 15 H 2.432309 3.053691 2.623006 3.512933 0.000000 16 H 3.049147 2.529430 3.354010 4.092945 1.775333 17 H 4.750888 4.460733 3.358435 4.116288 3.055197 18 H 4.384162 4.780822 2.634571 3.544492 2.492693 19 C 6.583480 6.639191 5.312769 6.217393 4.267209 20 H 7.375969 7.426042 6.315347 7.244811 4.988381 21 H 6.723818 7.008003 5.149033 6.027275 4.460733 22 H 6.902167 6.723818 5.484658 6.305170 4.750888 23 C 5.222797 5.695277 4.790332 5.783304 2.820596 24 H 6.195975 6.596142 5.882954 6.876061 3.828263 25 H 4.490531 5.039455 4.599559 5.566045 2.241576 26 H 5.381550 6.112516 4.605837 5.577986 3.085124 27 O 5.484658 5.149033 5.194638 6.092854 3.358435 28 H 6.305170 6.027275 6.092854 7.016753 4.116288 16 17 18 19 20 16 H 0.000000 17 H 2.492693 0.000000 18 H 3.065359 1.775333 0.000000 19 C 4.241265 2.678979 2.725578 0.000000 20 H 4.946313 3.678755 3.739287 1.094800 0.000000 21 H 4.780822 3.053691 2.529430 1.093661 1.777644 22 H 4.384162 2.432309 3.049147 1.093908 1.779071 23 C 3.507162 3.491510 2.806657 2.509020 2.734694 24 H 4.331074 4.298660 3.795652 2.726450 2.494094 25 H 3.095030 3.830970 3.186359 3.472126 3.736728 26 H 4.137570 3.801204 2.622738 2.753237 3.084273 27 O 2.634571 2.623006 3.354010 2.446531 2.712672 28 H 3.544492 3.512933 4.092945 2.584633 2.424910 21 22 23 24 25 21 H 0.000000 22 H 1.779403 0.000000 23 C 2.756658 3.467223 0.000000 24 H 3.084464 3.727842 1.094561 0.000000 25 H 3.767470 4.323074 1.089753 1.769470 0.000000 26 H 2.548183 3.762832 1.093874 1.776501 1.776105 27 O 3.396417 2.688979 2.454413 2.711077 2.714787 28 H 3.584051 2.946556 2.578778 2.409181 2.944560 26 27 28 26 H 0.000000 27 O 3.402709 0.000000 28 H 3.578200 0.993316 0.000000 Stoichiometry C8H18O2 Framework group CI[X(C8H18O2)] Deg. of freedom 39 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724797 -0.051445 -1.872148 2 6 0 -0.705417 -0.016708 -0.323751 3 6 0 0.705417 0.016708 0.323751 4 6 0 0.724797 0.051445 1.872148 5 6 0 0.027530 1.296532 2.461279 6 1 0 0.069885 1.262604 3.554494 7 1 0 0.532238 2.205673 2.121732 8 1 0 -1.019417 1.342384 2.162345 9 6 0 2.182751 0.015519 2.365333 10 1 0 2.215232 -0.005842 3.459443 11 1 0 2.686486 -0.876267 1.981142 12 1 0 2.719455 0.902469 2.016964 13 8 0 0.034302 -1.154170 2.326538 14 1 0 0.073883 -1.135025 3.318880 15 1 0 1.249710 -0.878315 0.018543 16 1 0 1.242853 0.896145 -0.036721 17 1 0 -1.249710 0.878315 -0.018543 18 1 0 -1.242853 -0.896145 0.036721 19 6 0 -2.182751 -0.015519 -2.365333 20 1 0 -2.215232 0.005842 -3.459443 21 1 0 -2.719455 -0.902469 -2.016964 22 1 0 -2.686486 0.876267 -1.981142 23 6 0 -0.027530 -1.296532 -2.461279 24 1 0 -0.069885 -1.262604 -3.554494 25 1 0 1.019417 -1.342384 -2.162345 26 1 0 -0.532238 -2.205673 -2.121732 27 8 0 -0.034302 1.154170 -2.326538 28 1 0 -0.073883 1.135025 -3.318880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3042467 0.6093906 0.6053511 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of AG symmetry. There are 93 symmetry adapted cartesian basis functions of AU symmetry. There are 93 symmetry adapted basis functions of AG symmetry. There are 93 symmetry adapted basis functions of AU symmetry. 186 basis functions, 352 primitive gaussians, 186 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 591.6685458597 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 186 RedAO= T EigKep= 2.53D-03 NBF= 93 93 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 93 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/556335/Gau-14887.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 0.003686 0.001125 0.000275 Ang= 0.44 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in symmetry-blocked form, NReq=226893621. 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. Inv3: Mode=1 IEnd= 9915372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1803. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1640 790. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1812. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 914 623. Error on total polarization charges = 0.00903 SCF Done: E(RB3LYP) = -466.141362194 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002943687 0.002176377 -0.003936960 2 6 0.013068798 0.001557994 -0.003267619 3 6 -0.013068798 -0.001557994 0.003267619 4 6 -0.002943687 -0.002176377 0.003936960 5 6 0.002616465 -0.006028757 -0.004698274 6 1 0.000251172 0.001085324 0.001369875 7 1 -0.000433430 0.002005160 0.000661881 8 1 -0.002790355 0.000519715 -0.000379110 9 6 -0.004643916 -0.001993202 -0.003764957 10 1 0.001019732 0.000294409 0.001242566 11 1 0.001445740 -0.000586731 0.000390713 12 1 0.002172779 0.000566196 0.000768482 13 8 0.005221191 0.008305066 0.013740793 14 1 -0.001162699 -0.000874997 -0.019128176 15 1 0.004252250 -0.001070066 -0.001257940 16 1 0.002551960 0.000137303 -0.001861375 17 1 -0.004252250 0.001070066 0.001257940 18 1 -0.002551960 -0.000137303 0.001861375 19 6 0.004643916 0.001993202 0.003764957 20 1 -0.001019732 -0.000294409 -0.001242566 21 1 -0.002172779 -0.000566196 -0.000768482 22 1 -0.001445740 0.000586731 -0.000390713 23 6 -0.002616465 0.006028757 0.004698274 24 1 -0.000251172 -0.001085324 -0.001369875 25 1 0.002790355 -0.000519715 0.000379110 26 1 0.000433430 -0.002005160 -0.000661881 27 8 -0.005221191 -0.008305066 -0.013740793 28 1 0.001162699 0.000874997 0.019128176 ------------------------------------------------------------------- Cartesian Forces: Max 0.019128176 RMS 0.004948513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019173861 RMS 0.002956380 Search for a local minimum. Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.13D-02 DEPred=-2.56D-02 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0454D-01 1.1201D+00 Trust test= 8.31D-01 RLast= 3.73D-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 --- 0.00237 0.00242 0.00369 0.00369 0.03275 Eigenvalues --- 0.03293 0.04344 0.04459 0.04748 0.04827 Eigenvalues --- 0.05466 0.05472 0.05573 0.05573 0.05602 Eigenvalues --- 0.05603 0.05630 0.05632 0.05798 0.05882 Eigenvalues --- 0.06297 0.06414 0.08632 0.08654 0.12419 Eigenvalues --- 0.12430 0.15745 0.15769 0.15867 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 0.16375 0.16519 0.17216 0.22063 Eigenvalues --- 0.25577 0.28200 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28537 0.32377 0.33251 Eigenvalues --- 0.34507 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35316 0.37507 0.39877 RFO step: Lambda=-4.82804829D-03 EMin= 2.36809159D-03 Quartic linear search produced a step of 0.17502. Iteration 1 RMS(Cart)= 0.03636638 RMS(Int)= 0.00029434 Iteration 2 RMS(Cart)= 0.00042609 RMS(Int)= 0.00009542 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00009542 ClnCor: largest displacement from symmetrization is 2.67D-08 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92701 -0.00582 0.00295 -0.02527 -0.02232 2.90469 R2 2.90929 -0.00040 -0.00016 -0.00153 -0.00169 2.90760 R3 2.91747 -0.00296 0.00128 -0.01271 -0.01143 2.90604 R4 2.76234 -0.00972 -0.01265 -0.02745 -0.04010 2.72224 R5 2.93415 -0.00742 0.00420 -0.03246 -0.02827 2.90588 R6 2.06186 0.00335 0.00036 0.01093 0.01129 2.07315 R7 2.06334 0.00198 0.00062 0.00624 0.00685 2.07020 R8 2.92701 -0.00582 0.00295 -0.02527 -0.02232 2.90469 R9 2.06186 0.00335 0.00036 0.01093 0.01129 2.07315 R10 2.06334 0.00198 0.00062 0.00624 0.00685 2.07020 R11 2.91747 -0.00296 0.00128 -0.01271 -0.01143 2.90604 R12 2.90929 -0.00040 -0.00016 -0.00153 -0.00169 2.90760 R13 2.76234 -0.00972 -0.01265 -0.02745 -0.04010 2.72224 R14 2.06842 0.00135 0.00151 0.00362 0.00513 2.07355 R15 2.06712 0.00126 0.00128 0.00346 0.00474 2.07186 R16 2.05934 0.00281 -0.00008 0.00938 0.00929 2.06863 R17 2.06887 0.00127 0.00159 0.00331 0.00490 2.07377 R18 2.06719 0.00101 0.00129 0.00262 0.00391 2.07110 R19 2.06672 0.00128 0.00121 0.00357 0.00478 2.07150 R20 1.87709 -0.01917 -0.01875 -0.04535 -0.06410 1.81300 R21 2.06887 0.00127 0.00159 0.00331 0.00490 2.07377 R22 2.06672 0.00128 0.00121 0.00357 0.00478 2.07150 R23 2.06719 0.00101 0.00129 0.00262 0.00391 2.07110 R24 2.06842 0.00135 0.00151 0.00362 0.00513 2.07355 R25 2.05934 0.00281 -0.00008 0.00938 0.00929 2.06863 R26 2.06712 0.00126 0.00128 0.00346 0.00474 2.07186 R27 1.87709 -0.01917 -0.01875 -0.04535 -0.06410 1.81300 A1 1.90876 0.00036 -0.00033 0.00512 0.00460 1.91336 A2 1.97567 -0.00105 0.01138 -0.01751 -0.00638 1.96930 A3 1.86120 -0.00131 -0.00865 -0.02278 -0.03149 1.82971 A4 1.90105 0.00176 -0.00168 0.02892 0.02709 1.92814 A5 1.90553 -0.00022 -0.00089 0.00388 0.00276 1.90828 A6 1.91049 0.00041 -0.00003 0.00186 0.00158 1.91207 A7 2.01389 -0.00318 0.01807 -0.02344 -0.00539 2.00850 A8 1.86690 0.00044 -0.00766 0.00753 -0.00025 1.86665 A9 1.88159 0.00151 -0.00508 0.01085 0.00550 1.88709 A10 1.89544 0.00217 -0.00266 0.02233 0.01984 1.91528 A11 1.90382 0.00089 -0.00119 0.00493 0.00373 1.90755 A12 1.89949 -0.00190 -0.00195 -0.02338 -0.02555 1.87394 A13 2.01389 -0.00318 0.01807 -0.02344 -0.00539 2.00850 A14 1.89544 0.00217 -0.00266 0.02233 0.01984 1.91528 A15 1.90382 0.00089 -0.00119 0.00493 0.00373 1.90755 A16 1.86690 0.00044 -0.00766 0.00753 -0.00025 1.86665 A17 1.88159 0.00151 -0.00508 0.01085 0.00550 1.88709 A18 1.89949 -0.00190 -0.00195 -0.02338 -0.02555 1.87394 A19 1.97567 -0.00105 0.01138 -0.01751 -0.00638 1.96930 A20 1.90876 0.00036 -0.00033 0.00512 0.00460 1.91336 A21 1.86120 -0.00131 -0.00865 -0.02278 -0.03149 1.82971 A22 1.90105 0.00176 -0.00168 0.02892 0.02709 1.92814 A23 1.91049 0.00041 -0.00003 0.00186 0.00158 1.91207 A24 1.90553 -0.00022 -0.00089 0.00388 0.00276 1.90828 A25 1.91628 0.00072 0.00099 0.00387 0.00483 1.92111 A26 1.92138 0.00219 0.00188 0.01443 0.01623 1.93761 A27 1.94245 0.00026 0.00557 -0.00137 0.00412 1.94657 A28 1.89435 -0.00160 -0.00285 -0.01042 -0.01330 1.88104 A29 1.88857 -0.00055 -0.00386 -0.00156 -0.00544 1.88313 A30 1.89986 -0.00113 -0.00189 -0.00558 -0.00759 1.89227 A31 1.92698 0.00059 0.00286 0.00062 0.00345 1.93042 A32 1.92049 0.00122 0.00172 0.00836 0.00999 1.93047 A33 1.92172 0.00241 0.00194 0.01667 0.01851 1.94023 A34 1.89803 -0.00109 -0.00221 -0.00784 -0.01006 1.88796 A35 1.89610 -0.00171 -0.00254 -0.01211 -0.01469 1.88141 A36 1.90000 -0.00152 -0.00186 -0.00636 -0.00839 1.89161 A37 1.85024 0.00120 -0.01057 0.01565 0.00508 1.85532 A38 1.92698 0.00059 0.00286 0.00062 0.00345 1.93042 A39 1.92172 0.00241 0.00194 0.01667 0.01851 1.94023 A40 1.92049 0.00122 0.00172 0.00836 0.00999 1.93047 A41 1.89610 -0.00171 -0.00254 -0.01211 -0.01469 1.88141 A42 1.89803 -0.00109 -0.00221 -0.00784 -0.01006 1.88796 A43 1.90000 -0.00152 -0.00186 -0.00636 -0.00839 1.89161 A44 1.91628 0.00072 0.00099 0.00387 0.00483 1.92111 A45 1.94245 0.00026 0.00557 -0.00137 0.00412 1.94657 A46 1.92138 0.00219 0.00188 0.01443 0.01623 1.93761 A47 1.88857 -0.00055 -0.00386 -0.00156 -0.00544 1.88313 A48 1.89435 -0.00160 -0.00285 -0.01042 -0.01330 1.88104 A49 1.89986 -0.00113 -0.00189 -0.00558 -0.00759 1.89227 A50 1.85024 0.00120 -0.01057 0.01565 0.00508 1.85532 D1 -3.09578 0.00061 0.00802 -0.00348 0.00455 -3.09123 D2 -0.98525 0.00168 0.01084 0.01562 0.02629 -0.95896 D3 1.05508 0.00046 0.00138 -0.00227 -0.00082 1.05426 D4 1.06439 -0.00120 0.00301 -0.03237 -0.02930 1.03509 D5 -3.10827 -0.00013 0.00583 -0.01327 -0.00755 -3.11582 D6 -1.06794 -0.00135 -0.00363 -0.03116 -0.03467 -1.10261 D7 -1.03743 -0.00020 0.00171 -0.00888 -0.00712 -1.04456 D8 1.07309 0.00087 0.00453 0.01022 0.01462 1.08772 D9 3.11342 -0.00035 -0.00493 -0.00767 -0.01249 3.10093 D10 3.09747 -0.00048 -0.00772 -0.00135 -0.00915 3.08832 D11 -1.09209 -0.00069 -0.00786 -0.00533 -0.01329 -1.10538 D12 1.00225 -0.00028 -0.00787 0.00263 -0.00527 0.99698 D13 -1.01829 -0.00039 0.00506 -0.00078 0.00427 -1.01402 D14 1.07533 -0.00061 0.00492 -0.00476 0.00014 1.07547 D15 -3.11351 -0.00019 0.00491 0.00320 0.00816 -3.10536 D16 1.06708 0.00102 0.00348 0.02092 0.02446 1.09154 D17 -3.12248 0.00081 0.00334 0.01695 0.02032 -3.10216 D18 -1.02815 0.00122 0.00333 0.02491 0.02834 -0.99980 D19 -3.13758 0.00084 0.00070 0.00447 0.00518 -3.13240 D20 -1.04700 0.00079 0.00004 0.00418 0.00420 -1.04280 D21 1.06111 0.00101 0.00244 0.00595 0.00842 1.06953 D22 1.01827 -0.00018 -0.00506 -0.01110 -0.01615 1.00212 D23 3.10885 -0.00023 -0.00573 -0.01139 -0.01713 3.09172 D24 -1.06623 -0.00001 -0.00333 -0.00961 -0.01291 -1.07914 D25 -1.06401 -0.00121 -0.00294 -0.03420 -0.03716 -1.10117 D26 1.02657 -0.00126 -0.00361 -0.03448 -0.03814 0.98843 D27 3.13467 -0.00104 -0.00121 -0.03271 -0.03392 3.10076 D28 -3.11528 -0.00052 0.00461 -0.01611 -0.01154 -3.12682 D29 -1.05481 -0.00094 -0.00133 -0.02065 -0.02187 -1.07668 D30 1.02471 0.00131 -0.00394 0.01796 0.01394 1.03866 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04662 0.00007 0.00010 0.01076 0.01090 -1.03573 D33 1.02121 -0.00045 -0.00455 -0.00166 -0.00629 1.01491 D34 1.04662 -0.00007 -0.00010 -0.01076 -0.01090 1.03573 D35 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.07376 -0.00052 -0.00465 -0.01243 -0.01719 -1.09095 D37 -1.02121 0.00045 0.00455 0.00166 0.00629 -1.01491 D38 1.07376 0.00052 0.00465 0.01243 0.01719 1.09095 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.06439 0.00120 -0.00301 0.03237 0.02930 -1.03509 D41 3.09578 -0.00061 -0.00802 0.00348 -0.00455 3.09123 D42 1.03743 0.00020 -0.00171 0.00888 0.00712 1.04456 D43 3.10827 0.00013 -0.00583 0.01327 0.00755 3.11582 D44 0.98525 -0.00168 -0.01084 -0.01562 -0.02629 0.95896 D45 -1.07309 -0.00087 -0.00453 -0.01022 -0.01462 -1.08772 D46 1.06794 0.00135 0.00363 0.03116 0.03467 1.10261 D47 -1.05508 -0.00046 -0.00138 0.00227 0.00082 -1.05426 D48 -3.11342 0.00035 0.00493 0.00767 0.01249 -3.10093 D49 3.13758 -0.00084 -0.00070 -0.00447 -0.00518 3.13240 D50 -1.06111 -0.00101 -0.00244 -0.00595 -0.00842 -1.06953 D51 1.04700 -0.00079 -0.00004 -0.00418 -0.00420 1.04280 D52 -1.01827 0.00018 0.00506 0.01110 0.01615 -1.00212 D53 1.06623 0.00001 0.00333 0.00961 0.01291 1.07914 D54 -3.10885 0.00023 0.00573 0.01139 0.01713 -3.09172 D55 1.06401 0.00121 0.00294 0.03420 0.03716 1.10117 D56 -3.13467 0.00104 0.00121 0.03271 0.03392 -3.10076 D57 -1.02657 0.00126 0.00361 0.03448 0.03814 -0.98843 D58 -3.09747 0.00048 0.00772 0.00135 0.00915 -3.08832 D59 -1.00225 0.00028 0.00787 -0.00263 0.00527 -0.99698 D60 1.09209 0.00069 0.00786 0.00533 0.01329 1.10538 D61 1.01829 0.00039 -0.00506 0.00078 -0.00427 1.01402 D62 3.11351 0.00019 -0.00491 -0.00320 -0.00816 3.10536 D63 -1.07533 0.00061 -0.00492 0.00476 -0.00014 -1.07547 D64 -1.06708 -0.00102 -0.00348 -0.02092 -0.02446 -1.09154 D65 1.02815 -0.00122 -0.00333 -0.02491 -0.02834 0.99980 D66 3.12248 -0.00081 -0.00334 -0.01695 -0.02032 3.10216 D67 3.11528 0.00052 -0.00461 0.01611 0.01154 3.12682 D68 -1.02471 -0.00131 0.00394 -0.01796 -0.01394 -1.03866 D69 1.05481 0.00094 0.00133 0.02065 0.02187 1.07668 Item Value Threshold Converged? Maximum Force 0.019174 0.000450 NO RMS Force 0.002956 0.000300 NO Maximum Displacement 0.175670 0.001800 NO RMS Displacement 0.036400 0.001200 NO Predicted change in Energy=-2.867128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002407 -0.058324 -0.053128 2 6 0 0.024077 -0.012107 1.483042 3 6 0 1.427849 0.012107 2.110291 4 6 0 1.454333 0.058324 3.646462 5 6 0 0.736590 1.292067 4.218805 6 1 0 0.774488 1.274832 5.315290 7 1 0 1.217148 2.218101 3.881793 8 1 0 -0.315865 1.319618 3.918997 9 6 0 2.910693 0.005738 4.140078 10 1 0 2.946223 -0.016827 5.236662 11 1 0 3.413541 -0.892208 3.763247 12 1 0 3.474300 0.884052 3.804597 13 8 0 0.765963 -1.136479 4.063323 14 1 0 0.782003 -1.135732 5.022587 15 1 0 1.984397 -0.883539 1.807597 16 1 0 1.977650 0.881601 1.733701 17 1 0 -0.532471 0.883539 1.785736 18 1 0 -0.525724 -0.881601 1.859633 19 6 0 -1.458767 -0.005738 -0.546744 20 1 0 -1.494297 0.016827 -1.643329 21 1 0 -2.022374 -0.884052 -0.211264 22 1 0 -1.961615 0.892208 -0.169913 23 6 0 0.715336 -1.292067 -0.625472 24 1 0 0.677438 -1.274832 -1.721957 25 1 0 1.767791 -1.319618 -0.325664 26 1 0 0.234778 -2.218101 -0.288460 27 8 0 0.685963 1.136479 -0.469990 28 1 0 0.669923 1.135732 -1.429253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537094 0.000000 3 C 2.594412 1.537726 0.000000 4 C 3.977771 2.594412 1.537094 0.000000 5 C 4.540825 3.113349 2.561634 1.537809 0.000000 6 H 5.585766 4.111624 3.506191 2.174183 1.097275 7 H 4.706701 3.485864 2.837080 2.185469 1.096381 8 H 4.216012 2.796949 2.832233 2.190602 1.094671 9 C 5.106195 3.923354 2.513742 1.538638 2.527363 10 H 6.056238 4.756955 3.475700 2.181770 2.762556 11 H 5.189295 4.178801 2.737338 2.180744 3.484919 12 H 5.278031 4.254028 2.796234 2.187945 2.798768 13 O 4.324116 2.910748 2.360440 1.440548 2.433696 14 H 5.247761 3.790166 3.196266 1.942039 2.557799 15 H 2.844411 2.169697 1.097065 2.132955 3.479111 16 H 2.827868 2.162866 1.095500 2.147161 2.807927 17 H 2.132955 1.097065 2.169697 2.844411 2.774390 18 H 2.147161 1.095500 2.162866 2.827868 3.447313 19 C 1.538638 2.513742 3.923354 5.106195 5.405030 20 H 2.181770 3.475700 4.756955 6.056238 6.400602 21 H 2.187945 2.796234 4.254028 5.278031 5.654458 22 H 2.180744 2.737338 4.178801 5.189295 5.167305 23 C 1.537809 2.561634 3.113349 4.540825 5.490467 24 H 2.174183 3.506191 4.111624 5.585766 6.471872 25 H 2.190602 2.832233 2.796949 4.216012 5.341954 26 H 2.185469 2.837080 3.485864 4.706701 5.734853 27 O 1.440548 2.360440 2.910748 4.324116 4.691649 28 H 1.942039 3.196266 3.790166 5.247761 5.650615 6 7 8 9 10 6 H 0.000000 7 H 1.772179 0.000000 8 H 1.772148 1.777297 0.000000 9 C 2.748653 2.798098 3.490821 0.000000 10 H 2.528042 3.133731 3.763448 1.097392 0.000000 11 H 3.750934 3.809490 4.338767 1.095977 1.776409 12 H 3.118315 2.623048 3.816825 1.096191 1.772359 13 O 2.716968 3.389650 2.687674 2.431135 2.717329 14 H 2.428282 3.569168 2.907227 2.571594 2.445736 15 H 4.292593 3.809348 3.821402 2.662575 3.665349 16 H 3.798685 2.641760 3.198060 2.725501 3.743801 17 H 3.784046 3.039026 2.188124 4.262492 4.982054 18 H 4.275783 4.090829 3.021653 4.218620 4.920017 19 C 6.402401 5.631867 4.796420 6.407699 7.269927 20 H 7.426461 6.536399 5.833132 7.269927 8.188627 21 H 6.559422 6.072147 4.982709 6.637850 7.424212 22 H 6.141670 5.317786 4.428358 6.565153 7.358279 23 C 6.471872 5.734853 5.341954 5.405030 6.400602 24 H 7.485522 6.625246 6.287939 6.402401 7.426461 25 H 6.287939 5.524614 5.415194 4.796420 5.833132 26 H 6.625246 6.167329 5.524614 5.631867 6.536399 27 O 5.787611 4.515537 4.505597 5.242205 6.245379 28 H 6.746788 5.447769 5.441449 6.108632 7.137532 11 12 13 14 15 11 H 0.000000 12 H 1.777780 0.000000 13 O 2.675702 3.388890 0.000000 14 H 2.927496 3.579314 0.959398 0.000000 15 H 2.422208 3.054865 2.576210 3.441731 0.000000 16 H 3.054053 2.555109 3.311792 4.039303 1.766699 17 H 4.757608 4.486649 3.309654 4.035158 3.075333 18 H 4.375119 4.785458 2.567035 3.432056 2.510661 19 C 6.565153 6.637850 5.242205 6.108632 4.262492 20 H 7.358279 7.424212 6.245379 7.137532 4.982054 21 H 6.733942 7.033261 5.109857 5.943153 4.486649 22 H 6.895374 6.733942 5.429138 6.213054 4.757608 23 C 5.167305 5.654458 4.691649 5.650615 2.774390 24 H 6.141670 6.559422 5.787611 6.746788 3.784046 25 H 4.428358 4.982709 4.505597 5.441449 2.188124 26 H 5.317786 6.072147 4.515537 5.447769 3.039026 27 O 5.429138 5.109857 5.071850 5.944793 3.309654 28 H 6.213054 5.943153 5.944793 6.840932 4.035158 16 17 18 19 20 16 H 0.000000 17 H 2.510661 0.000000 18 H 3.064574 1.766699 0.000000 19 C 4.218620 2.662575 2.725501 0.000000 20 H 4.920017 3.665349 3.743801 1.097392 0.000000 21 H 4.785458 3.054865 2.555109 1.096191 1.772359 22 H 4.375119 2.422208 3.054053 1.095977 1.776409 23 C 3.447313 3.479111 2.807927 2.527363 2.762556 24 H 4.275783 4.292593 3.798685 2.748653 2.528042 25 H 3.021653 3.821402 3.198060 3.490821 3.763448 26 H 4.090829 3.809348 2.641760 2.798098 3.133731 27 O 2.567035 2.576210 3.311792 2.431135 2.717329 28 H 3.432056 3.441731 4.039303 2.571594 2.445736 21 22 23 24 25 21 H 0.000000 22 H 1.777780 0.000000 23 C 2.798768 3.484919 0.000000 24 H 3.118315 3.750934 1.097275 0.000000 25 H 3.816825 4.338767 1.094671 1.772148 0.000000 26 H 2.623048 3.809490 1.096381 1.772179 1.777297 27 O 3.388890 2.675702 2.433696 2.716968 2.687674 28 H 3.579314 2.927496 2.557799 2.428282 2.907227 26 27 28 26 H 0.000000 27 O 3.389650 0.000000 28 H 3.569168 0.959398 0.000000 Stoichiometry C8H18O2 Framework group CI[X(C8H18O2)] Deg. of freedom 39 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728370 -0.058324 -1.849795 2 6 0 -0.701886 -0.012107 -0.313624 3 6 0 0.701886 0.012107 0.313624 4 6 0 0.728370 0.058324 1.849795 5 6 0 0.010627 1.292067 2.422138 6 1 0 0.048525 1.274832 3.518623 7 1 0 0.491185 2.218101 2.085126 8 1 0 -1.041828 1.319618 2.122330 9 6 0 2.184730 0.005738 2.343411 10 1 0 2.220260 -0.016827 3.439995 11 1 0 2.687578 -0.892208 1.966580 12 1 0 2.748337 0.884052 2.007931 13 8 0 0.040000 -1.136479 2.266656 14 1 0 0.056040 -1.135732 3.225920 15 1 0 1.258434 -0.883539 0.010931 16 1 0 1.251687 0.881601 -0.062966 17 1 0 -1.258434 0.883539 -0.010931 18 1 0 -1.251687 -0.881601 0.062966 19 6 0 -2.184730 -0.005738 -2.343411 20 1 0 -2.220260 0.016827 -3.439995 21 1 0 -2.748337 -0.884052 -2.007931 22 1 0 -2.687578 0.892208 -1.966580 23 6 0 -0.010627 -1.292067 -2.422138 24 1 0 -0.048525 -1.274832 -3.518623 25 1 0 1.041828 -1.319618 -2.122330 26 1 0 -0.491185 -2.218101 -2.085126 27 8 0 -0.040000 1.136479 -2.266656 28 1 0 -0.056040 1.135732 -3.225920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3233290 0.6267890 0.6191932 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of AG symmetry. There are 93 symmetry adapted cartesian basis functions of AU symmetry. There are 93 symmetry adapted basis functions of AG symmetry. There are 93 symmetry adapted basis functions of AU symmetry. 186 basis functions, 352 primitive gaussians, 186 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 596.4580911622 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 186 RedAO= T EigKep= 2.37D-03 NBF= 93 93 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 93 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/556335/Gau-14887.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000255 -0.000656 -0.000541 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in symmetry-blocked form, NReq=226893621. 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. Inv3: Mode=1 IEnd= 9893568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1222 1190. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1807. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1478 275. Error on total polarization charges = 0.00901 SCF Done: E(RB3LYP) = -466.143090932 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0094 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000355020 0.000446027 0.002066353 2 6 0.001189035 -0.002802092 0.001564057 3 6 -0.001189035 0.002802092 -0.001564057 4 6 -0.000355020 -0.000446027 -0.002066353 5 6 0.001141522 -0.000091234 -0.000005118 6 1 0.000088302 0.000409197 0.000106689 7 1 -0.000229562 0.000051723 0.000206591 8 1 0.000723457 -0.000456644 0.000336390 9 6 -0.000924802 0.000574847 0.000175364 10 1 0.000109991 0.000077012 0.000123012 11 1 -0.000580219 0.000186048 -0.000038973 12 1 0.000002460 -0.000066406 0.000191463 13 8 0.000034925 -0.000691384 -0.007468629 14 1 -0.000918326 -0.001785397 0.012159650 15 1 0.000145286 0.000724350 -0.000033728 16 1 0.000618803 -0.000535951 -0.001091221 17 1 -0.000145286 -0.000724350 0.000033728 18 1 -0.000618803 0.000535951 0.001091221 19 6 0.000924802 -0.000574847 -0.000175364 20 1 -0.000109991 -0.000077012 -0.000123012 21 1 -0.000002460 0.000066406 -0.000191463 22 1 0.000580219 -0.000186048 0.000038973 23 6 -0.001141522 0.000091234 0.000005118 24 1 -0.000088302 -0.000409197 -0.000106689 25 1 -0.000723457 0.000456644 -0.000336390 26 1 0.000229562 -0.000051723 -0.000206591 27 8 -0.000034925 0.000691384 0.007468629 28 1 0.000918326 0.001785397 -0.012159650 ------------------------------------------------------------------- Cartesian Forces: Max 0.012159650 RMS 0.002345039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012139944 RMS 0.001697638 Search for a local minimum. Step number 3 out of a maximum of 156 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= -1.73D-03 DEPred=-2.87D-03 R= 6.03D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 8.4853D-01 6.4331D-01 Trust test= 6.03D-01 RLast= 2.14D-01 DXMaxT set to 6.43D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00241 0.00369 0.00369 0.03249 Eigenvalues --- 0.03275 0.04185 0.04377 0.04556 0.04708 Eigenvalues --- 0.05370 0.05373 0.05442 0.05442 0.05507 Eigenvalues --- 0.05507 0.05548 0.05550 0.05765 0.06273 Eigenvalues --- 0.06509 0.06633 0.08642 0.08648 0.12356 Eigenvalues --- 0.12432 0.15143 0.15890 0.15972 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 --- 0.16122 0.16438 0.16565 0.17400 0.21994 Eigenvalues --- 0.25176 0.28036 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28521 0.31948 0.32377 0.32785 Eigenvalues --- 0.34608 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34827 Eigenvalues --- 0.35786 0.39877 0.47056 RFO step: Lambda=-6.46060121D-04 EMin= 2.35700435D-03 Quartic linear search produced a step of -0.28446. Iteration 1 RMS(Cart)= 0.02748963 RMS(Int)= 0.00066540 Iteration 2 RMS(Cart)= 0.00069552 RMS(Int)= 0.00001869 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001868 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90469 0.00364 0.00635 0.00147 0.00782 2.91251 R2 2.90760 -0.00120 0.00048 -0.00345 -0.00297 2.90464 R3 2.90604 -0.00064 0.00325 -0.00534 -0.00209 2.90395 R4 2.72224 0.00384 0.01141 -0.00253 0.00888 2.73112 R5 2.90588 -0.00079 0.00804 -0.01139 -0.00335 2.90253 R6 2.07315 -0.00051 -0.00321 0.00246 -0.00075 2.07240 R7 2.07020 0.00026 -0.00195 0.00257 0.00062 2.07082 R8 2.90469 0.00364 0.00635 0.00147 0.00782 2.91251 R9 2.07315 -0.00051 -0.00321 0.00246 -0.00075 2.07240 R10 2.07020 0.00026 -0.00195 0.00257 0.00062 2.07082 R11 2.90604 -0.00064 0.00325 -0.00534 -0.00209 2.90395 R12 2.90760 -0.00120 0.00048 -0.00345 -0.00297 2.90464 R13 2.72224 0.00384 0.01141 -0.00253 0.00888 2.73112 R14 2.07355 0.00010 -0.00146 0.00160 0.00014 2.07369 R15 2.07186 -0.00012 -0.00135 0.00105 -0.00030 2.07156 R16 2.06863 -0.00080 -0.00264 0.00131 -0.00133 2.06730 R17 2.07377 0.00013 -0.00139 0.00156 0.00016 2.07393 R18 2.07110 -0.00040 -0.00111 0.00023 -0.00088 2.07022 R19 2.07150 -0.00012 -0.00136 0.00109 -0.00027 2.07123 R20 1.81300 0.01214 0.01823 0.00406 0.02229 1.83529 R21 2.07377 0.00013 -0.00139 0.00156 0.00016 2.07393 R22 2.07150 -0.00012 -0.00136 0.00109 -0.00027 2.07123 R23 2.07110 -0.00040 -0.00111 0.00023 -0.00088 2.07022 R24 2.07355 0.00010 -0.00146 0.00160 0.00014 2.07369 R25 2.06863 -0.00080 -0.00264 0.00131 -0.00133 2.06730 R26 2.07186 -0.00012 -0.00135 0.00105 -0.00030 2.07156 R27 1.81300 0.01214 0.01823 0.00406 0.02229 1.83529 A1 1.91336 -0.00026 -0.00131 0.00003 -0.00126 1.91210 A2 1.96930 0.00007 0.00181 -0.00078 0.00109 1.97039 A3 1.82971 0.00144 0.00896 0.00369 0.01265 1.84236 A4 1.92814 -0.00044 -0.00771 0.00174 -0.00596 1.92218 A5 1.90828 -0.00053 -0.00078 -0.00455 -0.00531 1.90297 A6 1.91207 -0.00023 -0.00045 -0.00026 -0.00065 1.91141 A7 2.00850 0.00111 0.00153 0.00222 0.00373 2.01223 A8 1.86665 -0.00052 0.00007 -0.00263 -0.00254 1.86410 A9 1.88709 0.00036 -0.00156 0.00975 0.00815 1.89524 A10 1.91528 -0.00025 -0.00564 0.00405 -0.00159 1.91369 A11 1.90755 -0.00049 -0.00106 0.00289 0.00177 1.90933 A12 1.87394 -0.00029 0.00727 -0.01798 -0.01070 1.86324 A13 2.00850 0.00111 0.00153 0.00222 0.00373 2.01223 A14 1.91528 -0.00025 -0.00564 0.00405 -0.00159 1.91369 A15 1.90755 -0.00049 -0.00106 0.00289 0.00177 1.90933 A16 1.86665 -0.00052 0.00007 -0.00263 -0.00254 1.86410 A17 1.88709 0.00036 -0.00156 0.00975 0.00815 1.89524 A18 1.87394 -0.00029 0.00727 -0.01798 -0.01070 1.86324 A19 1.96930 0.00007 0.00181 -0.00078 0.00109 1.97039 A20 1.91336 -0.00026 -0.00131 0.00003 -0.00126 1.91210 A21 1.82971 0.00144 0.00896 0.00369 0.01265 1.84236 A22 1.92814 -0.00044 -0.00771 0.00174 -0.00596 1.92218 A23 1.91207 -0.00023 -0.00045 -0.00026 -0.00065 1.91141 A24 1.90828 -0.00053 -0.00078 -0.00455 -0.00531 1.90297 A25 1.92111 0.00042 -0.00137 0.00288 0.00151 1.92262 A26 1.93761 0.00045 -0.00462 0.00742 0.00282 1.94043 A27 1.94657 -0.00058 -0.00117 -0.00165 -0.00281 1.94376 A28 1.88104 -0.00041 0.00378 -0.00593 -0.00214 1.87891 A29 1.88313 -0.00001 0.00155 -0.00214 -0.00059 1.88254 A30 1.89227 0.00012 0.00216 -0.00106 0.00112 1.89339 A31 1.93042 0.00022 -0.00098 0.00165 0.00067 1.93110 A32 1.93047 -0.00072 -0.00284 -0.00019 -0.00301 1.92747 A33 1.94023 0.00027 -0.00526 0.00726 0.00203 1.94226 A34 1.88796 0.00020 0.00286 -0.00273 0.00014 1.88810 A35 1.88141 -0.00019 0.00418 -0.00508 -0.00090 1.88051 A36 1.89161 0.00023 0.00239 -0.00134 0.00109 1.89271 A37 1.85532 0.00384 -0.00144 0.01935 0.01791 1.87323 A38 1.93042 0.00022 -0.00098 0.00165 0.00067 1.93110 A39 1.94023 0.00027 -0.00526 0.00726 0.00203 1.94226 A40 1.93047 -0.00072 -0.00284 -0.00019 -0.00301 1.92747 A41 1.88141 -0.00019 0.00418 -0.00508 -0.00090 1.88051 A42 1.88796 0.00020 0.00286 -0.00273 0.00014 1.88810 A43 1.89161 0.00023 0.00239 -0.00134 0.00109 1.89271 A44 1.92111 0.00042 -0.00137 0.00288 0.00151 1.92262 A45 1.94657 -0.00058 -0.00117 -0.00165 -0.00281 1.94376 A46 1.93761 0.00045 -0.00462 0.00742 0.00282 1.94043 A47 1.88313 -0.00001 0.00155 -0.00214 -0.00059 1.88254 A48 1.88104 -0.00041 0.00378 -0.00593 -0.00214 1.87891 A49 1.89227 0.00012 0.00216 -0.00106 0.00112 1.89339 A50 1.85532 0.00384 -0.00144 0.01935 0.01791 1.87323 D1 -3.09123 -0.00008 -0.00129 0.01774 0.01647 -3.07476 D2 -0.95896 -0.00006 -0.00748 0.02243 0.01497 -0.94399 D3 1.05426 -0.00049 0.00023 0.00502 0.00524 1.05949 D4 1.03509 0.00062 0.00833 0.01602 0.02434 1.05943 D5 -3.11582 0.00064 0.00215 0.02071 0.02284 -3.09298 D6 -1.10261 0.00022 0.00986 0.00329 0.01311 -1.08950 D7 -1.04456 -0.00005 0.00203 0.01443 0.01648 -1.02807 D8 1.08772 -0.00003 -0.00416 0.01912 0.01498 1.10270 D9 3.10093 -0.00046 0.00355 0.00170 0.00525 3.10618 D10 3.08832 0.00051 0.00260 0.01104 0.01366 3.10198 D11 -1.10538 0.00059 0.00378 0.01049 0.01430 -1.09108 D12 0.99698 0.00058 0.00150 0.01350 0.01500 1.01198 D13 -1.01402 0.00011 -0.00122 0.01127 0.01004 -1.00398 D14 1.07547 0.00020 -0.00004 0.01073 0.01068 1.08615 D15 -3.10536 0.00019 -0.00232 0.01373 0.01138 -3.09397 D16 1.09154 -0.00078 -0.00696 0.00913 0.00217 1.09370 D17 -3.10216 -0.00070 -0.00578 0.00858 0.00281 -3.09935 D18 -0.99980 -0.00070 -0.00806 0.01159 0.00351 -0.99629 D19 -3.13240 -0.00084 -0.00147 -0.06399 -0.06547 3.08532 D20 -1.04280 -0.00095 -0.00119 -0.06583 -0.06702 -1.10982 D21 1.06953 -0.00089 -0.00239 -0.06317 -0.06557 1.00395 D22 1.00212 -0.00023 0.00459 -0.06476 -0.06018 0.94194 D23 3.09172 -0.00034 0.00487 -0.06660 -0.06174 3.02999 D24 -1.07914 -0.00028 0.00367 -0.06395 -0.06029 -1.13943 D25 -1.10117 0.00085 0.01057 -0.06005 -0.04947 -1.15064 D26 0.98843 0.00074 0.01085 -0.06189 -0.05102 0.93741 D27 3.10076 0.00080 0.00965 -0.05923 -0.04958 3.05118 D28 -3.12682 0.00016 0.00328 -0.01447 -0.01117 -3.13799 D29 -1.07668 0.00037 0.00622 -0.01466 -0.00846 -1.08514 D30 1.03866 -0.00064 -0.00397 -0.01553 -0.01949 1.01917 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -1.03573 -0.00010 -0.00310 0.00117 -0.00194 -1.03766 D33 1.01491 -0.00088 0.00179 -0.01654 -0.01476 1.00016 D34 1.03573 0.00010 0.00310 -0.00117 0.00194 1.03766 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D36 -1.09095 -0.00079 0.00489 -0.01772 -0.01282 -1.10377 D37 -1.01491 0.00088 -0.00179 0.01654 0.01476 -1.00016 D38 1.09095 0.00079 -0.00489 0.01772 0.01282 1.10377 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -1.03509 -0.00062 -0.00833 -0.01602 -0.02434 -1.05943 D41 3.09123 0.00008 0.00129 -0.01774 -0.01647 3.07476 D42 1.04456 0.00005 -0.00203 -0.01443 -0.01648 1.02807 D43 3.11582 -0.00064 -0.00215 -0.02071 -0.02284 3.09298 D44 0.95896 0.00006 0.00748 -0.02243 -0.01497 0.94399 D45 -1.08772 0.00003 0.00416 -0.01912 -0.01498 -1.10270 D46 1.10261 -0.00022 -0.00986 -0.00329 -0.01311 1.08950 D47 -1.05426 0.00049 -0.00023 -0.00502 -0.00524 -1.05949 D48 -3.10093 0.00046 -0.00355 -0.00170 -0.00525 -3.10618 D49 3.13240 0.00084 0.00147 0.06399 0.06547 -3.08532 D50 -1.06953 0.00089 0.00239 0.06317 0.06557 -1.00395 D51 1.04280 0.00095 0.00119 0.06583 0.06702 1.10982 D52 -1.00212 0.00023 -0.00459 0.06476 0.06018 -0.94194 D53 1.07914 0.00028 -0.00367 0.06395 0.06029 1.13943 D54 -3.09172 0.00034 -0.00487 0.06660 0.06174 -3.02999 D55 1.10117 -0.00085 -0.01057 0.06005 0.04947 1.15064 D56 -3.10076 -0.00080 -0.00965 0.05923 0.04958 -3.05118 D57 -0.98843 -0.00074 -0.01085 0.06189 0.05102 -0.93741 D58 -3.08832 -0.00051 -0.00260 -0.01104 -0.01366 -3.10198 D59 -0.99698 -0.00058 -0.00150 -0.01350 -0.01500 -1.01198 D60 1.10538 -0.00059 -0.00378 -0.01049 -0.01430 1.09108 D61 1.01402 -0.00011 0.00122 -0.01127 -0.01004 1.00398 D62 3.10536 -0.00019 0.00232 -0.01373 -0.01138 3.09397 D63 -1.07547 -0.00020 0.00004 -0.01073 -0.01068 -1.08615 D64 -1.09154 0.00078 0.00696 -0.00913 -0.00217 -1.09370 D65 0.99980 0.00070 0.00806 -0.01159 -0.00351 0.99629 D66 3.10216 0.00070 0.00578 -0.00858 -0.00281 3.09935 D67 3.12682 -0.00016 -0.00328 0.01447 0.01117 3.13799 D68 -1.03866 0.00064 0.00397 0.01553 0.01949 -1.01917 D69 1.07668 -0.00037 -0.00622 0.01466 0.00846 1.08514 Item Value Threshold Converged? Maximum Force 0.012140 0.000450 NO RMS Force 0.001698 0.000300 NO Maximum Displacement 0.130225 0.001800 NO RMS Displacement 0.027502 0.001200 NO Predicted change in Energy=-6.529154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002490 -0.058358 -0.060686 2 6 0 0.026681 -0.021495 1.479917 3 6 0 1.425244 0.021495 2.113416 4 6 0 1.449436 0.058358 3.654019 5 6 0 0.741539 1.292999 4.233678 6 1 0 0.834887 1.303893 5.326993 7 1 0 1.186278 2.219741 3.852807 8 1 0 -0.324465 1.293322 3.987909 9 6 0 2.904154 0.002392 4.147212 10 1 0 2.940551 -0.012996 5.243978 11 1 0 3.399362 -0.901581 3.776067 12 1 0 3.473662 0.874596 3.806271 13 8 0 0.760569 -1.138151 4.081301 14 1 0 0.763742 -1.142561 5.052482 15 1 0 1.995543 -0.864190 1.808456 16 1 0 1.969735 0.893740 1.734523 17 1 0 -0.543617 0.864190 1.784877 18 1 0 -0.517809 -0.893740 1.858811 19 6 0 -1.452228 -0.002392 -0.553878 20 1 0 -1.488625 0.012996 -1.650644 21 1 0 -2.021736 -0.874596 -0.212938 22 1 0 -1.947436 0.901581 -0.182734 23 6 0 0.710387 -1.292999 -0.640344 24 1 0 0.617039 -1.303893 -1.733660 25 1 0 1.776390 -1.293322 -0.394576 26 1 0 0.265648 -2.219741 -0.259473 27 8 0 0.691357 1.138151 -0.487968 28 1 0 0.688184 1.142561 -1.459148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541234 0.000000 3 C 2.599486 1.535952 0.000000 4 C 3.988271 2.599486 1.541234 0.000000 5 C 4.562227 3.134025 2.565089 1.536705 0.000000 6 H 5.619226 4.148475 3.510006 2.174367 1.097347 7 H 4.680439 3.463872 2.813338 2.186401 1.096224 8 H 4.280778 2.853431 2.862297 2.187085 1.093968 9 C 5.111726 3.923631 2.514729 1.537067 2.519930 10 H 6.064133 4.760132 3.478183 2.180936 2.749906 11 H 5.193307 4.173947 2.741098 2.176830 3.477012 12 H 5.279469 4.254007 2.790977 2.187902 2.796825 13 O 4.347033 2.924502 2.378895 1.445247 2.435995 14 H 5.281996 3.816185 3.229662 1.966743 2.569609 15 H 2.848740 2.166677 1.096667 2.134346 3.479611 16 H 2.828306 2.162854 1.095829 2.157091 2.813121 17 H 2.134346 1.096667 2.166677 2.848740 2.798594 18 H 2.157091 1.095829 2.162854 2.828306 3.465224 19 C 1.537067 2.514729 3.923631 5.111726 5.423223 20 H 2.180936 3.478183 4.760132 6.064133 6.421626 21 H 2.187902 2.790977 4.254007 5.279469 5.666264 22 H 2.176830 2.741098 4.173947 5.193307 5.185411 23 C 1.536705 2.565089 3.134025 4.562227 5.517649 24 H 2.174367 3.510006 4.148475 5.619226 6.509107 25 H 2.187085 2.862297 2.853431 4.280778 5.401917 26 H 2.186401 2.813338 3.463872 4.680439 5.723131 27 O 1.445247 2.378895 2.924502 4.347033 4.724451 28 H 1.966743 3.229662 3.816185 5.281996 5.695063 6 7 8 9 10 6 H 0.000000 7 H 1.770729 0.000000 8 H 1.771258 1.777315 0.000000 9 C 2.714343 2.820356 3.480784 0.000000 10 H 2.484937 3.161953 3.734234 1.097478 0.000000 11 H 3.721024 3.827046 4.327743 1.095512 1.776190 12 H 3.075715 2.653998 3.825452 1.096047 1.771730 13 O 2.742417 3.392474 2.664222 2.429020 2.714795 14 H 2.462835 3.594835 2.872462 2.590713 2.459895 15 H 4.292763 3.787468 3.845427 2.654490 3.663384 16 H 3.789717 2.619010 3.240489 2.736550 3.752456 17 H 3.826251 3.017680 2.255112 4.267370 4.987410 18 H 4.322923 4.071081 3.058379 4.213035 4.918874 19 C 6.443751 5.596290 4.855776 6.409238 7.274046 20 H 7.466763 6.504829 5.898117 7.274046 8.194759 21 H 6.602798 6.032956 5.022720 6.636596 7.425939 22 H 6.185489 5.276675 4.492412 6.564670 7.360575 23 C 6.509107 5.723131 5.401917 5.423223 6.421626 24 H 7.529995 6.629377 6.353606 6.443751 7.466763 25 H 6.353606 5.543474 5.505496 4.855776 5.898117 26 H 6.629377 6.121063 5.543474 5.596290 6.504829 27 O 5.819093 4.500790 4.592325 5.260352 6.264121 28 H 6.789644 5.442911 5.542438 6.135290 7.165219 11 12 13 14 15 11 H 0.000000 12 H 1.777987 0.000000 13 O 2.666901 3.389346 0.000000 14 H 2.938332 3.600782 0.971196 0.000000 15 H 2.417354 3.033064 2.601162 3.481168 0.000000 16 H 3.071630 2.560138 3.331371 4.075511 1.759673 17 H 4.757086 4.497185 3.314187 4.051355 3.071675 18 H 4.361211 4.780319 2.575549 3.450191 2.514031 19 C 6.564670 6.636596 5.260352 6.135290 4.267370 20 H 7.360575 7.425939 6.264121 7.165219 4.987410 21 H 6.730616 7.029446 5.123590 5.962830 4.497185 22 H 6.892877 6.730616 5.447549 6.239911 4.757086 23 C 5.185411 5.666264 4.724451 5.695063 2.798594 24 H 6.185489 6.602798 5.819093 6.789644 3.826251 25 H 4.492412 5.022720 4.592325 5.542438 2.255112 26 H 5.276675 6.032956 4.500790 5.442911 3.017680 27 O 5.447549 5.123590 5.105346 5.991950 3.314187 28 H 6.239911 5.962830 5.991950 6.901364 4.051355 16 17 18 19 20 16 H 0.000000 17 H 2.514031 0.000000 18 H 3.065682 1.759673 0.000000 19 C 4.213035 2.654490 2.736550 0.000000 20 H 4.918874 3.663384 3.752456 1.097478 0.000000 21 H 4.780319 3.033064 2.560138 1.096047 1.771730 22 H 4.361211 2.417354 3.071630 1.095512 1.776190 23 C 3.465224 3.479611 2.813121 2.519930 2.749906 24 H 4.322923 4.292763 3.789717 2.714343 2.484937 25 H 3.058379 3.845427 3.240489 3.480784 3.734234 26 H 4.071081 3.787468 2.619010 2.820356 3.161953 27 O 2.575549 2.601162 3.331371 2.429020 2.714795 28 H 3.450191 3.481168 4.075511 2.590713 2.459895 21 22 23 24 25 21 H 0.000000 22 H 1.777987 0.000000 23 C 2.796825 3.477012 0.000000 24 H 3.075715 3.721024 1.097347 0.000000 25 H 3.825452 4.327743 1.093968 1.771258 0.000000 26 H 2.653998 3.827046 1.096224 1.770729 1.777315 27 O 3.389346 2.666901 2.435995 2.742417 2.664222 28 H 3.600782 2.938332 2.569609 2.462835 2.872462 26 27 28 26 H 0.000000 27 O 3.392474 0.000000 28 H 3.594835 0.971196 0.000000 Stoichiometry C8H18O2 Framework group CI[X(C8H18O2)] Deg. of freedom 39 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723473 -0.058358 -1.857353 2 6 0 -0.699282 -0.021495 -0.316750 3 6 0 0.699282 0.021495 0.316750 4 6 0 0.723473 0.058358 1.857353 5 6 0 0.015576 1.292999 2.437011 6 1 0 0.108924 1.303893 3.530327 7 1 0 0.460315 2.219741 2.056140 8 1 0 -1.050428 1.293322 2.191242 9 6 0 2.178191 0.002392 2.350545 10 1 0 2.214588 -0.012996 3.447311 11 1 0 2.673399 -0.901581 1.979401 12 1 0 2.747699 0.874596 2.009605 13 8 0 0.034606 -1.138151 2.284635 14 1 0 0.037779 -1.142561 3.255815 15 1 0 1.269580 -0.864190 0.011789 16 1 0 1.243772 0.893740 -0.062144 17 1 0 -1.269580 0.864190 -0.011789 18 1 0 -1.243772 -0.893740 0.062144 19 6 0 -2.178191 -0.002392 -2.350545 20 1 0 -2.214588 0.012996 -3.447311 21 1 0 -2.747699 -0.874596 -2.009605 22 1 0 -2.673399 0.901581 -1.979401 23 6 0 -0.015576 -1.292999 -2.437011 24 1 0 -0.108924 -1.303893 -3.530327 25 1 0 1.050428 -1.293322 -2.191242 26 1 0 -0.460315 -2.219741 -2.056140 27 8 0 -0.034606 1.138151 -2.284635 28 1 0 -0.037779 1.142561 -3.255815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3210167 0.6217529 0.6151248 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of AG symmetry. There are 93 symmetry adapted cartesian basis functions of AU symmetry. There are 93 symmetry adapted basis functions of AG symmetry. There are 93 symmetry adapted basis functions of AU symmetry. 186 basis functions, 352 primitive gaussians, 186 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 595.1654717552 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 186 RedAO= T EigKep= 2.42D-03 NBF= 93 93 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 93 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/556335/Gau-14887.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000165 0.000584 0.000569 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in symmetry-blocked form, NReq=226893621. 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. Inv3: Mode=1 IEnd= 9959052. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1810. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1792 1132. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1810. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-15 for 1711 616. Error on total polarization charges = 0.00901 SCF Done: E(RB3LYP) = -466.143647108 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215957 0.000563155 -0.000587869 2 6 0.000660582 0.000068599 0.000409695 3 6 -0.000660582 -0.000068599 -0.000409695 4 6 -0.000215957 -0.000563155 0.000587869 5 6 0.000360338 0.000129278 -0.000064779 6 1 -0.000229677 0.000073586 0.000028006 7 1 -0.000030281 0.000011652 0.000081589 8 1 0.000072453 -0.000131870 -0.000311214 9 6 -0.000069118 0.000218252 -0.000032587 10 1 -0.000015392 -0.000025833 -0.000055879 11 1 -0.000067851 0.000071240 -0.000107823 12 1 0.000076349 0.000060196 0.000036380 13 8 0.000069122 -0.000076725 -0.000376305 14 1 0.000188090 0.000342918 0.000132498 15 1 0.000074453 -0.000223147 -0.000342659 16 1 0.000046198 -0.000047245 0.000321694 17 1 -0.000074453 0.000223147 0.000342659 18 1 -0.000046198 0.000047245 -0.000321694 19 6 0.000069118 -0.000218252 0.000032587 20 1 0.000015392 0.000025833 0.000055879 21 1 -0.000076349 -0.000060196 -0.000036380 22 1 0.000067851 -0.000071240 0.000107823 23 6 -0.000360338 -0.000129278 0.000064779 24 1 0.000229677 -0.000073586 -0.000028006 25 1 -0.000072453 0.000131870 0.000311214 26 1 0.000030281 -0.000011652 -0.000081589 27 8 -0.000069122 0.000076725 0.000376305 28 1 -0.000188090 -0.000342918 -0.000132498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660582 RMS 0.000236451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709844 RMS 0.000189317 Search for a local minimum. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -5.56D-04 DEPred=-6.53D-04 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 1.0819D+00 8.2035D-01 Trust test= 8.52D-01 RLast= 2.73D-01 DXMaxT set to 8.20D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00302 0.00367 0.00369 0.03205 Eigenvalues --- 0.03299 0.04227 0.04339 0.04460 0.04691 Eigenvalues --- 0.05369 0.05388 0.05435 0.05437 0.05514 Eigenvalues --- 0.05516 0.05538 0.05542 0.05793 0.06434 Eigenvalues --- 0.06435 0.06574 0.08700 0.08705 0.12476 Eigenvalues --- 0.12534 0.14907 0.15891 0.15976 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16293 0.16527 0.16625 0.17454 0.21974 Eigenvalues --- 0.25162 0.27651 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28521 0.32174 0.32377 0.32774 Eigenvalues --- 0.34617 0.34808 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34846 Eigenvalues --- 0.35724 0.39877 0.45734 RFO step: Lambda=-8.05618300D-05 EMin= 2.31718348D-03 Quartic linear search produced a step of -0.11105. Iteration 1 RMS(Cart)= 0.01324450 RMS(Int)= 0.00010823 Iteration 2 RMS(Cart)= 0.00012428 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000179 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91251 -0.00007 -0.00087 0.00194 0.00107 2.91358 R2 2.90464 -0.00014 0.00033 -0.00098 -0.00066 2.90398 R3 2.90395 -0.00012 0.00023 -0.00048 -0.00024 2.90371 R4 2.73112 -0.00041 -0.00099 -0.00038 -0.00137 2.72975 R5 2.90253 -0.00059 0.00037 -0.00154 -0.00117 2.90136 R6 2.07240 0.00032 0.00008 0.00053 0.00061 2.07301 R7 2.07082 -0.00013 -0.00007 -0.00019 -0.00026 2.07056 R8 2.91251 -0.00007 -0.00087 0.00194 0.00107 2.91358 R9 2.07240 0.00032 0.00008 0.00053 0.00061 2.07301 R10 2.07082 -0.00013 -0.00007 -0.00019 -0.00026 2.07056 R11 2.90395 -0.00012 0.00023 -0.00048 -0.00024 2.90371 R12 2.90464 -0.00014 0.00033 -0.00098 -0.00066 2.90398 R13 2.73112 -0.00041 -0.00099 -0.00038 -0.00137 2.72975 R14 2.07369 0.00001 -0.00002 0.00017 0.00016 2.07384 R15 2.07156 -0.00003 0.00003 -0.00003 0.00000 2.07156 R16 2.06730 -0.00000 0.00015 -0.00038 -0.00024 2.06706 R17 2.07393 -0.00005 -0.00002 0.00004 0.00002 2.07395 R18 2.07022 -0.00005 0.00010 -0.00017 -0.00008 2.07014 R19 2.07123 0.00007 0.00003 0.00020 0.00023 2.07146 R20 1.83529 0.00013 -0.00248 0.00311 0.00063 1.83592 R21 2.07393 -0.00005 -0.00002 0.00004 0.00002 2.07395 R22 2.07123 0.00007 0.00003 0.00020 0.00023 2.07146 R23 2.07022 -0.00005 0.00010 -0.00017 -0.00008 2.07014 R24 2.07369 0.00001 -0.00002 0.00017 0.00016 2.07384 R25 2.06730 -0.00000 0.00015 -0.00038 -0.00024 2.06706 R26 2.07156 -0.00003 0.00003 -0.00003 0.00000 2.07156 R27 1.83529 0.00013 -0.00248 0.00311 0.00063 1.83592 A1 1.91210 0.00014 0.00014 0.00003 0.00016 1.91227 A2 1.97039 -0.00043 -0.00012 -0.00163 -0.00175 1.96864 A3 1.84236 0.00013 -0.00141 0.00279 0.00138 1.84375 A4 1.92218 0.00015 0.00066 -0.00130 -0.00064 1.92154 A5 1.90297 -0.00008 0.00059 -0.00031 0.00028 1.90326 A6 1.91141 0.00010 0.00007 0.00061 0.00069 1.91210 A7 2.01223 -0.00028 -0.00041 0.00185 0.00144 2.01367 A8 1.86410 0.00035 0.00028 0.00184 0.00212 1.86622 A9 1.89524 -0.00020 -0.00091 -0.00209 -0.00299 1.89225 A10 1.91369 -0.00005 0.00018 -0.00023 -0.00006 1.91363 A11 1.90933 0.00024 -0.00020 0.00022 0.00003 1.90936 A12 1.86324 -0.00004 0.00119 -0.00186 -0.00068 1.86257 A13 2.01223 -0.00028 -0.00041 0.00185 0.00144 2.01367 A14 1.91369 -0.00005 0.00018 -0.00023 -0.00006 1.91363 A15 1.90933 0.00024 -0.00020 0.00022 0.00003 1.90936 A16 1.86410 0.00035 0.00028 0.00184 0.00212 1.86622 A17 1.89524 -0.00020 -0.00091 -0.00209 -0.00299 1.89225 A18 1.86324 -0.00004 0.00119 -0.00186 -0.00068 1.86257 A19 1.97039 -0.00043 -0.00012 -0.00163 -0.00175 1.96864 A20 1.91210 0.00014 0.00014 0.00003 0.00016 1.91227 A21 1.84236 0.00013 -0.00141 0.00279 0.00138 1.84375 A22 1.92218 0.00015 0.00066 -0.00130 -0.00064 1.92154 A23 1.91141 0.00010 0.00007 0.00061 0.00069 1.91210 A24 1.90297 -0.00008 0.00059 -0.00031 0.00028 1.90326 A25 1.92262 0.00035 -0.00017 0.00271 0.00254 1.92516 A26 1.94043 0.00012 -0.00031 0.00122 0.00090 1.94133 A27 1.94376 -0.00049 0.00031 -0.00302 -0.00271 1.94105 A28 1.87891 -0.00011 0.00024 -0.00014 0.00009 1.87900 A29 1.88254 0.00006 0.00007 -0.00026 -0.00019 1.88235 A30 1.89339 0.00008 -0.00012 -0.00049 -0.00061 1.89277 A31 1.93110 -0.00001 -0.00007 0.00051 0.00044 1.93153 A32 1.92747 -0.00016 0.00033 -0.00144 -0.00111 1.92636 A33 1.94226 0.00012 -0.00023 0.00104 0.00081 1.94307 A34 1.88810 0.00008 -0.00002 0.00023 0.00021 1.88831 A35 1.88051 -0.00003 0.00010 -0.00022 -0.00012 1.88039 A36 1.89271 0.00000 -0.00012 -0.00011 -0.00023 1.89248 A37 1.87323 -0.00071 -0.00199 -0.00162 -0.00361 1.86962 A38 1.93110 -0.00001 -0.00007 0.00051 0.00044 1.93153 A39 1.94226 0.00012 -0.00023 0.00104 0.00081 1.94307 A40 1.92747 -0.00016 0.00033 -0.00144 -0.00111 1.92636 A41 1.88051 -0.00003 0.00010 -0.00022 -0.00012 1.88039 A42 1.88810 0.00008 -0.00002 0.00023 0.00021 1.88831 A43 1.89271 0.00000 -0.00012 -0.00011 -0.00023 1.89248 A44 1.92262 0.00035 -0.00017 0.00271 0.00254 1.92516 A45 1.94376 -0.00049 0.00031 -0.00302 -0.00271 1.94105 A46 1.94043 0.00012 -0.00031 0.00122 0.00090 1.94133 A47 1.88254 0.00006 0.00007 -0.00026 -0.00019 1.88235 A48 1.87891 -0.00011 0.00024 -0.00014 0.00009 1.87900 A49 1.89339 0.00008 -0.00012 -0.00049 -0.00061 1.89277 A50 1.87323 -0.00071 -0.00199 -0.00162 -0.00361 1.86962 D1 -3.07476 -0.00010 -0.00183 -0.01816 -0.01999 -3.09476 D2 -0.94399 -0.00009 -0.00166 -0.01588 -0.01754 -0.96153 D3 1.05949 -0.00006 -0.00058 -0.01813 -0.01871 1.04078 D4 1.05943 -0.00010 -0.00270 -0.01537 -0.01807 1.04136 D5 -3.09298 -0.00008 -0.00254 -0.01308 -0.01562 -3.10860 D6 -1.08950 -0.00005 -0.00146 -0.01533 -0.01679 -1.10629 D7 -1.02807 -0.00006 -0.00183 -0.01700 -0.01883 -1.04690 D8 1.10270 -0.00004 -0.00166 -0.01471 -0.01637 1.08632 D9 3.10618 -0.00001 -0.00058 -0.01696 -0.01754 3.08864 D10 3.10198 0.00013 -0.00152 -0.00984 -0.01135 3.09062 D11 -1.09108 0.00016 -0.00159 -0.00910 -0.01069 -1.10177 D12 1.01198 0.00014 -0.00167 -0.00952 -0.01118 1.00080 D13 -1.00398 -0.00022 -0.00112 -0.01277 -0.01389 -1.01787 D14 1.08615 -0.00018 -0.00119 -0.01203 -0.01322 1.07293 D15 -3.09397 -0.00021 -0.00126 -0.01245 -0.01372 -3.10769 D16 1.09370 -0.00006 -0.00024 -0.01301 -0.01325 1.08045 D17 -3.09935 -0.00003 -0.00031 -0.01227 -0.01259 -3.11194 D18 -0.99629 -0.00005 -0.00039 -0.01269 -0.01308 -1.00937 D19 3.08532 0.00016 0.00727 0.01881 0.02608 3.11140 D20 -1.10982 0.00015 0.00744 0.01832 0.02576 -1.08405 D21 1.00395 -0.00001 0.00728 0.01646 0.02374 1.02769 D22 0.94194 0.00017 0.00668 0.02089 0.02757 0.96951 D23 3.02999 0.00016 0.00686 0.02040 0.02725 3.05724 D24 -1.13943 0.00000 0.00670 0.01853 0.02523 -1.11420 D25 -1.15064 0.00012 0.00549 0.02169 0.02719 -1.12345 D26 0.93741 0.00011 0.00567 0.02120 0.02686 0.96427 D27 3.05118 -0.00005 0.00551 0.01934 0.02484 3.07602 D28 -3.13799 -0.00020 0.00124 -0.00426 -0.00303 -3.14101 D29 -1.08514 -0.00001 0.00094 -0.00289 -0.00195 -1.08709 D30 1.01917 0.00018 0.00216 -0.00430 -0.00213 1.01703 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.03766 0.00023 0.00021 0.00350 0.00372 -1.03394 D33 1.00016 0.00028 0.00164 0.00125 0.00289 1.00305 D34 1.03766 -0.00023 -0.00021 -0.00350 -0.00372 1.03394 D35 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D36 -1.10377 0.00005 0.00142 -0.00225 -0.00083 -1.10460 D37 -1.00016 -0.00028 -0.00164 -0.00125 -0.00289 -1.00305 D38 1.10377 -0.00005 -0.00142 0.00225 0.00083 1.10460 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.05943 0.00010 0.00270 0.01537 0.01807 -1.04136 D41 3.07476 0.00010 0.00183 0.01816 0.01999 3.09476 D42 1.02807 0.00006 0.00183 0.01700 0.01883 1.04690 D43 3.09298 0.00008 0.00254 0.01308 0.01562 3.10860 D44 0.94399 0.00009 0.00166 0.01588 0.01754 0.96153 D45 -1.10270 0.00004 0.00166 0.01471 0.01637 -1.08632 D46 1.08950 0.00005 0.00146 0.01533 0.01679 1.10629 D47 -1.05949 0.00006 0.00058 0.01813 0.01871 -1.04078 D48 -3.10618 0.00001 0.00058 0.01696 0.01754 -3.08864 D49 -3.08532 -0.00016 -0.00727 -0.01881 -0.02608 -3.11140 D50 -1.00395 0.00001 -0.00728 -0.01646 -0.02374 -1.02769 D51 1.10982 -0.00015 -0.00744 -0.01832 -0.02576 1.08405 D52 -0.94194 -0.00017 -0.00668 -0.02089 -0.02757 -0.96951 D53 1.13943 -0.00000 -0.00670 -0.01853 -0.02523 1.11420 D54 -3.02999 -0.00016 -0.00686 -0.02040 -0.02725 -3.05724 D55 1.15064 -0.00012 -0.00549 -0.02169 -0.02719 1.12345 D56 -3.05118 0.00005 -0.00551 -0.01934 -0.02484 -3.07602 D57 -0.93741 -0.00011 -0.00567 -0.02120 -0.02686 -0.96427 D58 -3.10198 -0.00013 0.00152 0.00984 0.01135 -3.09062 D59 -1.01198 -0.00014 0.00167 0.00952 0.01118 -1.00080 D60 1.09108 -0.00016 0.00159 0.00910 0.01069 1.10177 D61 1.00398 0.00022 0.00112 0.01277 0.01389 1.01787 D62 3.09397 0.00021 0.00126 0.01245 0.01372 3.10769 D63 -1.08615 0.00018 0.00119 0.01203 0.01322 -1.07293 D64 -1.09370 0.00006 0.00024 0.01301 0.01325 -1.08045 D65 0.99629 0.00005 0.00039 0.01269 0.01308 1.00937 D66 3.09935 0.00003 0.00031 0.01227 0.01259 3.11194 D67 3.13799 0.00020 -0.00124 0.00426 0.00303 3.14101 D68 -1.01917 -0.00018 -0.00216 0.00430 0.00213 -1.01703 D69 1.08514 0.00001 -0.00094 0.00289 0.00195 1.08709 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.052322 0.001800 NO RMS Displacement 0.013237 0.001200 NO Predicted change in Energy=-4.780622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000605 -0.053528 -0.061256 2 6 0 0.026863 -0.011788 1.479756 3 6 0 1.425063 0.011788 2.113577 4 6 0 1.451321 0.053528 3.654589 5 6 0 0.740488 1.288837 4.228864 6 1 0 0.810075 1.293406 5.324077 7 1 0 1.197301 2.215661 3.862766 8 1 0 -0.319830 1.295928 3.960221 9 6 0 2.906580 0.005706 4.145958 10 1 0 2.944606 -0.017794 5.242534 11 1 0 3.407726 -0.891702 3.767051 12 1 0 3.469590 0.884583 3.811023 13 8 0 0.767745 -1.142845 4.088249 14 1 0 0.772285 -1.138625 5.059758 15 1 0 1.983259 -0.882010 1.808729 16 1 0 1.982019 0.875797 1.734329 17 1 0 -0.531333 0.882010 1.784604 18 1 0 -0.530093 -0.875797 1.859004 19 6 0 -1.454654 -0.005706 -0.552624 20 1 0 -1.492680 0.017794 -1.649201 21 1 0 -2.017664 -0.884583 -0.217689 22 1 0 -1.955800 0.891702 -0.173718 23 6 0 0.711438 -1.288837 -0.635530 24 1 0 0.641851 -1.293406 -1.730743 25 1 0 1.771756 -1.295928 -0.366888 26 1 0 0.254625 -2.215661 -0.269433 27 8 0 0.684181 1.142845 -0.494915 28 1 0 0.679641 1.138625 -1.466425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541800 0.000000 3 C 2.600624 1.535333 0.000000 4 C 3.990431 2.600624 1.541800 0.000000 5 C 4.555710 3.123857 2.563968 1.536576 0.000000 6 H 5.609926 4.134701 3.511133 2.176162 1.097431 7 H 4.688203 3.465573 2.822870 2.186935 1.096224 8 H 4.253937 2.825425 2.846710 2.184936 1.093843 9 C 5.113594 3.924501 2.515055 1.536720 2.518979 10 H 6.066185 4.761487 3.478542 2.180953 2.755531 11 H 5.192970 4.175667 2.735182 2.175690 3.475943 12 H 5.282845 4.253311 2.796996 2.188273 2.790342 13 O 4.358153 2.938099 2.380036 1.444522 2.435897 14 H 5.291286 3.826465 3.229481 1.963878 2.565925 15 H 2.848533 2.166331 1.096992 2.136677 3.480533 16 H 2.830860 2.162232 1.095691 2.155264 2.816860 17 H 2.136677 1.096992 2.166331 2.848533 2.785218 18 H 2.155264 1.095691 2.162232 2.830860 3.451992 19 C 1.536720 2.515055 3.924501 5.113594 5.418221 20 H 2.180953 3.478542 4.761487 6.066185 6.415156 21 H 2.188273 2.796996 4.253311 5.282845 5.665950 22 H 2.175690 2.735182 4.175667 5.192970 5.177877 23 C 1.536576 2.563968 3.123857 4.555710 5.505232 24 H 2.176162 3.511133 4.134701 5.609926 6.495739 25 H 2.184936 2.846710 2.825425 4.253937 5.372658 26 H 2.186935 2.822870 3.465573 4.688203 5.722958 27 O 1.444522 2.380036 2.938099 4.358153 4.726370 28 H 1.963878 3.229481 3.826465 5.291286 5.697594 6 7 8 9 10 6 H 0.000000 7 H 1.770855 0.000000 8 H 1.771099 1.776821 0.000000 9 C 2.727906 2.808156 3.479783 0.000000 10 H 2.506415 3.153594 3.745228 1.097487 0.000000 11 H 3.734543 3.814557 4.326397 1.095471 1.776301 12 H 3.086987 2.633960 3.814599 1.096170 1.771756 13 O 2.732101 3.393365 2.673354 2.428398 2.708660 14 H 2.446643 3.586734 2.885956 2.588385 2.451254 15 H 4.297262 3.798996 3.830998 2.665183 3.669070 16 H 3.799228 2.634628 3.229491 2.725403 3.746008 17 H 3.807425 3.014226 2.224718 4.261824 4.984884 18 H 4.302118 4.068915 3.029144 4.221128 4.925239 19 C 6.430576 5.609190 4.831961 6.410707 7.275816 20 H 7.453621 6.515244 5.871526 7.275816 8.196754 21 H 6.591731 6.049598 5.009212 6.639444 7.428963 22 H 6.167428 5.290380 4.464219 6.564094 7.360499 23 C 6.495739 5.722958 5.372658 5.418221 6.415156 24 H 7.516008 6.626419 6.325864 6.430576 7.453621 25 H 6.325864 5.527317 5.460432 4.831961 5.871526 26 H 6.626419 6.131911 5.527317 5.609190 6.515244 27 O 5.822301 4.517036 4.569433 5.269710 6.274944 28 H 6.793518 5.461525 5.520161 6.143419 7.174782 11 12 13 14 15 11 H 0.000000 12 H 1.777906 0.000000 13 O 2.671281 3.389290 0.000000 14 H 2.945779 3.595576 0.971529 0.000000 15 H 2.421617 3.056013 2.596482 3.478721 0.000000 16 H 3.047728 2.554526 3.330212 4.071833 1.759381 17 H 4.753139 4.484837 3.330828 4.063129 3.071729 18 H 4.375764 4.786103 2.593305 3.465558 2.513862 19 C 6.564094 6.639444 5.269710 6.143419 4.261824 20 H 7.360499 7.428963 6.274944 7.174782 4.984884 21 H 6.731498 7.033522 5.134813 5.974932 4.484837 22 H 6.890399 6.731498 5.451736 6.241309 4.753139 23 C 5.177877 5.665950 4.726370 5.697594 2.785218 24 H 6.167428 6.591731 5.822301 6.793518 3.807425 25 H 4.464219 5.009212 4.569433 5.520161 2.224718 26 H 5.290380 6.049598 4.517036 5.461525 3.014226 27 O 5.451736 5.134813 5.122182 6.005603 3.330828 28 H 6.241309 5.974932 6.005603 6.912707 4.063129 16 17 18 19 20 16 H 0.000000 17 H 2.513862 0.000000 18 H 3.065017 1.759381 0.000000 19 C 4.221128 2.665183 2.725403 0.000000 20 H 4.925239 3.669070 3.746008 1.097487 0.000000 21 H 4.786103 3.056013 2.554526 1.096170 1.771756 22 H 4.375764 2.421617 3.047728 1.095471 1.776301 23 C 3.451992 3.480533 2.816860 2.518979 2.755531 24 H 4.302118 4.297262 3.799228 2.727906 2.506415 25 H 3.029144 3.830998 3.229491 3.479783 3.745228 26 H 4.068915 3.798996 2.634628 2.808156 3.153594 27 O 2.593305 2.596482 3.330212 2.428398 2.708660 28 H 3.465558 3.478721 4.071833 2.588385 2.451254 21 22 23 24 25 21 H 0.000000 22 H 1.777906 0.000000 23 C 2.790342 3.475943 0.000000 24 H 3.086987 3.734543 1.097431 0.000000 25 H 3.814599 4.326397 1.093843 1.771099 0.000000 26 H 2.633960 3.814557 1.096224 1.770855 1.776821 27 O 3.389290 2.671281 2.435897 2.732101 2.673354 28 H 3.595576 2.945779 2.565925 2.446643 2.885956 26 27 28 26 H 0.000000 27 O 3.393365 0.000000 28 H 3.586734 0.971529 0.000000 Stoichiometry C8H18O2 Framework group CI[X(C8H18O2)] Deg. of freedom 39 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725358 -0.053528 -1.857922 2 6 0 -0.699100 -0.011788 -0.316911 3 6 0 0.699100 0.011788 0.316911 4 6 0 0.725358 0.053528 1.857922 5 6 0 0.014525 1.288837 2.432197 6 1 0 0.084112 1.293406 3.527410 7 1 0 0.471338 2.215661 2.066100 8 1 0 -1.045793 1.295928 2.163555 9 6 0 2.180617 0.005706 2.349291 10 1 0 2.218643 -0.017794 3.445867 11 1 0 2.681763 -0.891702 1.970384 12 1 0 2.743627 0.884583 2.014356 13 8 0 0.041782 -1.142845 2.291582 14 1 0 0.046322 -1.138625 3.263092 15 1 0 1.257296 -0.882010 0.012062 16 1 0 1.256056 0.875797 -0.062337 17 1 0 -1.257296 0.882010 -0.012062 18 1 0 -1.256056 -0.875797 0.062337 19 6 0 -2.180617 -0.005706 -2.349291 20 1 0 -2.218643 0.017794 -3.445867 21 1 0 -2.743627 -0.884583 -2.014356 22 1 0 -2.681763 0.891702 -1.970384 23 6 0 -0.014525 -1.288837 -2.432197 24 1 0 -0.084112 -1.293406 -3.527410 25 1 0 1.045793 -1.295928 -2.163555 26 1 0 -0.471338 -2.215661 -2.066100 27 8 0 -0.041782 1.142845 -2.291582 28 1 0 -0.046322 1.138625 -3.263092 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3216187 0.6212580 0.6147022 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of AG symmetry. There are 93 symmetry adapted cartesian basis functions of AU symmetry. There are 93 symmetry adapted basis functions of AG symmetry. There are 93 symmetry adapted basis functions of AU symmetry. 186 basis functions, 352 primitive gaussians, 186 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 595.1348793941 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 186 RedAO= T EigKep= 2.43D-03 NBF= 93 93 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 93 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/556335/Gau-14887.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000260 -0.000337 -0.000445 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in symmetry-blocked form, NReq=226893621. 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. Inv3: Mode=1 IEnd= 10046700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1816. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1801 1136. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1816. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1606 543. Error on total polarization charges = 0.00902 SCF Done: E(RB3LYP) = -466.143684602 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080994 0.000009624 -0.000238996 2 6 0.000228044 -0.000117519 0.000271484 3 6 -0.000228044 0.000117519 -0.000271484 4 6 0.000080994 -0.000009624 0.000238996 5 6 -0.000074212 0.000079749 -0.000139439 6 1 0.000052321 -0.000038511 -0.000047637 7 1 -0.000021708 -0.000062286 -0.000022677 8 1 -0.000065461 0.000025899 0.000050801 9 6 0.000188746 0.000034001 -0.000152218 10 1 -0.000074807 0.000001309 -0.000050900 11 1 0.000063440 -0.000010446 0.000027995 12 1 -0.000023592 -0.000040819 0.000009249 13 8 -0.000087382 0.000008030 -0.000032479 14 1 -0.000025820 0.000012398 -0.000162947 15 1 0.000014270 -0.000008674 0.000141693 16 1 0.000097200 0.000119317 0.000070773 17 1 -0.000014270 0.000008674 -0.000141693 18 1 -0.000097200 -0.000119317 -0.000070773 19 6 -0.000188746 -0.000034001 0.000152218 20 1 0.000074807 -0.000001309 0.000050900 21 1 0.000023592 0.000040819 -0.000009249 22 1 -0.000063440 0.000010446 -0.000027995 23 6 0.000074212 -0.000079749 0.000139439 24 1 -0.000052321 0.000038511 0.000047637 25 1 0.000065461 -0.000025899 -0.000050801 26 1 0.000021708 0.000062286 0.000022677 27 8 0.000087382 -0.000008030 0.000032479 28 1 0.000025820 -0.000012398 0.000162947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271484 RMS 0.000099287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273683 RMS 0.000073168 Search for a local minimum. Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.75D-05 DEPred=-4.78D-05 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.3797D+00 4.3459D-01 Trust test= 7.84D-01 RLast= 1.45D-01 DXMaxT set to 8.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00350 0.00369 0.00385 0.03198 Eigenvalues --- 0.03376 0.04242 0.04297 0.04399 0.04688 Eigenvalues --- 0.05380 0.05413 0.05431 0.05446 0.05508 Eigenvalues --- 0.05519 0.05522 0.05543 0.05791 0.06419 Eigenvalues --- 0.06519 0.06633 0.08715 0.08750 0.12431 Eigenvalues --- 0.12486 0.14843 0.15890 0.15932 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16127 Eigenvalues --- 0.16407 0.16513 0.16696 0.17429 0.21974 Eigenvalues --- 0.25608 0.27319 0.28505 0.28519 0.28519 Eigenvalues --- 0.28519 0.28531 0.31817 0.32377 0.33524 Eigenvalues --- 0.34589 0.34774 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34823 0.35000 Eigenvalues --- 0.35982 0.39877 0.46605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-9.53662118D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80704 0.19296 Iteration 1 RMS(Cart)= 0.00380515 RMS(Int)= 0.00000658 Iteration 2 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 6.68D-09 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91358 -0.00027 -0.00021 -0.00056 -0.00076 2.91282 R2 2.90398 0.00009 0.00013 0.00008 0.00021 2.90419 R3 2.90371 -0.00001 0.00005 -0.00012 -0.00007 2.90364 R4 2.72975 -0.00002 0.00026 -0.00020 0.00007 2.72982 R5 2.90136 -0.00023 0.00023 -0.00105 -0.00083 2.90053 R6 2.07301 -0.00002 -0.00012 0.00011 -0.00001 2.07301 R7 2.07056 0.00012 0.00005 0.00018 0.00023 2.07079 R8 2.91358 -0.00027 -0.00021 -0.00056 -0.00076 2.91282 R9 2.07301 -0.00002 -0.00012 0.00011 -0.00001 2.07301 R10 2.07056 0.00012 0.00005 0.00018 0.00023 2.07079 R11 2.90371 -0.00001 0.00005 -0.00012 -0.00007 2.90364 R12 2.90398 0.00009 0.00013 0.00008 0.00021 2.90419 R13 2.72975 -0.00002 0.00026 -0.00020 0.00007 2.72982 R14 2.07384 -0.00004 -0.00003 -0.00009 -0.00012 2.07373 R15 2.07156 -0.00005 -0.00000 -0.00015 -0.00015 2.07141 R16 2.06706 0.00005 0.00005 0.00005 0.00010 2.06716 R17 2.07395 -0.00005 -0.00000 -0.00015 -0.00015 2.07380 R18 2.07014 0.00003 0.00001 0.00003 0.00004 2.07018 R19 2.07146 -0.00005 -0.00004 -0.00008 -0.00013 2.07133 R20 1.83592 -0.00016 -0.00012 0.00014 0.00002 1.83594 R21 2.07395 -0.00005 -0.00000 -0.00015 -0.00015 2.07380 R22 2.07146 -0.00005 -0.00004 -0.00008 -0.00013 2.07133 R23 2.07014 0.00003 0.00001 0.00003 0.00004 2.07018 R24 2.07384 -0.00004 -0.00003 -0.00009 -0.00012 2.07373 R25 2.06706 0.00005 0.00005 0.00005 0.00010 2.06716 R26 2.07156 -0.00005 -0.00000 -0.00015 -0.00015 2.07141 R27 1.83592 -0.00016 -0.00012 0.00014 0.00002 1.83594 A1 1.91227 -0.00004 -0.00003 -0.00029 -0.00033 1.91194 A2 1.96864 -0.00003 0.00034 -0.00127 -0.00093 1.96771 A3 1.84375 -0.00007 -0.00027 -0.00045 -0.00071 1.84304 A4 1.92154 0.00006 0.00012 0.00062 0.00074 1.92229 A5 1.90326 0.00008 -0.00005 0.00106 0.00101 1.90426 A6 1.91210 -0.00000 -0.00013 0.00036 0.00023 1.91233 A7 2.01367 -0.00013 -0.00028 -0.00061 -0.00089 2.01278 A8 1.86622 -0.00005 -0.00041 -0.00034 -0.00074 1.86548 A9 1.89225 -0.00003 0.00058 -0.00098 -0.00040 1.89185 A10 1.91363 0.00008 0.00001 0.00023 0.00024 1.91387 A11 1.90936 0.00014 -0.00001 0.00133 0.00132 1.91068 A12 1.86257 0.00000 0.00013 0.00040 0.00053 1.86310 A13 2.01367 -0.00013 -0.00028 -0.00061 -0.00089 2.01278 A14 1.91363 0.00008 0.00001 0.00023 0.00024 1.91387 A15 1.90936 0.00014 -0.00001 0.00133 0.00132 1.91068 A16 1.86622 -0.00005 -0.00041 -0.00034 -0.00074 1.86548 A17 1.89225 -0.00003 0.00058 -0.00098 -0.00040 1.89185 A18 1.86257 0.00000 0.00013 0.00040 0.00053 1.86310 A19 1.96864 -0.00003 0.00034 -0.00127 -0.00093 1.96771 A20 1.91227 -0.00004 -0.00003 -0.00029 -0.00033 1.91194 A21 1.84375 -0.00007 -0.00027 -0.00045 -0.00071 1.84304 A22 1.92154 0.00006 0.00012 0.00062 0.00074 1.92229 A23 1.91210 -0.00000 -0.00013 0.00036 0.00023 1.91233 A24 1.90326 0.00008 -0.00005 0.00106 0.00101 1.90426 A25 1.92516 -0.00010 -0.00049 0.00007 -0.00042 1.92474 A26 1.94133 -0.00005 -0.00017 -0.00004 -0.00022 1.94111 A27 1.94105 0.00011 0.00052 -0.00020 0.00032 1.94137 A28 1.87900 0.00005 -0.00002 0.00017 0.00015 1.87915 A29 1.88235 -0.00000 0.00004 0.00003 0.00007 1.88242 A30 1.89277 -0.00001 0.00012 -0.00001 0.00011 1.89288 A31 1.93153 -0.00013 -0.00008 -0.00069 -0.00078 1.93076 A32 1.92636 0.00010 0.00021 0.00025 0.00047 1.92682 A33 1.94307 0.00001 -0.00016 0.00029 0.00013 1.94320 A34 1.88831 0.00000 -0.00004 0.00003 -0.00001 1.88830 A35 1.88039 0.00005 0.00002 0.00012 0.00014 1.88053 A36 1.89248 -0.00003 0.00004 0.00000 0.00005 1.89252 A37 1.86962 0.00001 0.00070 -0.00081 -0.00012 1.86950 A38 1.93153 -0.00013 -0.00008 -0.00069 -0.00078 1.93076 A39 1.94307 0.00001 -0.00016 0.00029 0.00013 1.94320 A40 1.92636 0.00010 0.00021 0.00025 0.00047 1.92682 A41 1.88039 0.00005 0.00002 0.00012 0.00014 1.88053 A42 1.88831 0.00000 -0.00004 0.00003 -0.00001 1.88830 A43 1.89248 -0.00003 0.00004 0.00000 0.00005 1.89252 A44 1.92516 -0.00010 -0.00049 0.00007 -0.00042 1.92474 A45 1.94105 0.00011 0.00052 -0.00020 0.00032 1.94137 A46 1.94133 -0.00005 -0.00017 -0.00004 -0.00022 1.94111 A47 1.88235 -0.00000 0.00004 0.00003 0.00007 1.88242 A48 1.87900 0.00005 -0.00002 0.00017 0.00015 1.87915 A49 1.89277 -0.00001 0.00012 -0.00001 0.00011 1.89288 A50 1.86962 0.00001 0.00070 -0.00081 -0.00012 1.86950 D1 -3.09476 0.00005 0.00386 0.00294 0.00680 -3.08796 D2 -0.96153 0.00002 0.00338 0.00257 0.00596 -0.95557 D3 1.04078 -0.00001 0.00361 0.00239 0.00600 1.04679 D4 1.04136 0.00002 0.00349 0.00324 0.00673 1.04808 D5 -3.10860 -0.00000 0.00301 0.00288 0.00589 -3.10271 D6 -1.10629 -0.00004 0.00324 0.00269 0.00593 -1.10035 D7 -1.04690 0.00008 0.00363 0.00379 0.00743 -1.03948 D8 1.08632 0.00006 0.00316 0.00343 0.00659 1.09291 D9 3.08864 0.00002 0.00339 0.00325 0.00663 3.09527 D10 3.09062 -0.00001 0.00219 -0.00227 -0.00008 3.09054 D11 -1.10177 -0.00003 0.00206 -0.00239 -0.00033 -1.10210 D12 1.00080 0.00001 0.00216 -0.00203 0.00013 1.00093 D13 -1.01787 -0.00003 0.00268 -0.00366 -0.00098 -1.01884 D14 1.07293 -0.00005 0.00255 -0.00378 -0.00123 1.07170 D15 -3.10769 -0.00002 0.00265 -0.00341 -0.00077 -3.10846 D16 1.08045 0.00005 0.00256 -0.00217 0.00039 1.08084 D17 -3.11194 0.00003 0.00243 -0.00229 0.00014 -3.11180 D18 -1.00937 0.00007 0.00252 -0.00193 0.00060 -1.00877 D19 3.11140 -0.00001 -0.00503 0.00078 -0.00426 3.10715 D20 -1.08405 -0.00001 -0.00497 0.00074 -0.00424 -1.08829 D21 1.02769 0.00002 -0.00458 0.00055 -0.00403 1.02366 D22 0.96951 0.00002 -0.00532 0.00160 -0.00373 0.96579 D23 3.05724 0.00003 -0.00526 0.00155 -0.00370 3.05354 D24 -1.11420 0.00005 -0.00487 0.00137 -0.00350 -1.11770 D25 -1.12345 -0.00011 -0.00525 -0.00032 -0.00557 -1.12902 D26 0.96427 -0.00011 -0.00518 -0.00036 -0.00555 0.95873 D27 3.07602 -0.00008 -0.00479 -0.00055 -0.00534 3.07068 D28 -3.14101 -0.00003 0.00058 -0.00502 -0.00444 3.13774 D29 -1.08709 -0.00008 0.00038 -0.00508 -0.00470 -1.09179 D30 1.01703 0.00005 0.00041 -0.00344 -0.00303 1.01400 D31 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D32 -1.03394 -0.00010 -0.00072 -0.00069 -0.00141 -1.03535 D33 1.00305 0.00003 -0.00056 0.00069 0.00013 1.00318 D34 1.03394 0.00010 0.00072 0.00069 0.00141 1.03535 D35 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D36 -1.10460 0.00013 0.00016 0.00138 0.00154 -1.10306 D37 -1.00305 -0.00003 0.00056 -0.00069 -0.00013 -1.00318 D38 1.10460 -0.00013 -0.00016 -0.00138 -0.00154 1.10306 D39 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D40 -1.04136 -0.00002 -0.00349 -0.00324 -0.00673 -1.04808 D41 3.09476 -0.00005 -0.00386 -0.00294 -0.00680 3.08796 D42 1.04690 -0.00008 -0.00363 -0.00379 -0.00743 1.03948 D43 3.10860 0.00000 -0.00301 -0.00288 -0.00589 3.10271 D44 0.96153 -0.00002 -0.00338 -0.00257 -0.00596 0.95557 D45 -1.08632 -0.00006 -0.00316 -0.00343 -0.00659 -1.09291 D46 1.10629 0.00004 -0.00324 -0.00269 -0.00593 1.10035 D47 -1.04078 0.00001 -0.00361 -0.00239 -0.00600 -1.04679 D48 -3.08864 -0.00002 -0.00339 -0.00325 -0.00663 -3.09527 D49 -3.11140 0.00001 0.00503 -0.00078 0.00426 -3.10715 D50 -1.02769 -0.00002 0.00458 -0.00055 0.00403 -1.02366 D51 1.08405 0.00001 0.00497 -0.00074 0.00424 1.08829 D52 -0.96951 -0.00002 0.00532 -0.00160 0.00373 -0.96579 D53 1.11420 -0.00005 0.00487 -0.00137 0.00350 1.11770 D54 -3.05724 -0.00003 0.00526 -0.00155 0.00370 -3.05354 D55 1.12345 0.00011 0.00525 0.00032 0.00557 1.12902 D56 -3.07602 0.00008 0.00479 0.00055 0.00534 -3.07068 D57 -0.96427 0.00011 0.00518 0.00036 0.00555 -0.95873 D58 -3.09062 0.00001 -0.00219 0.00227 0.00008 -3.09054 D59 -1.00080 -0.00001 -0.00216 0.00203 -0.00013 -1.00093 D60 1.10177 0.00003 -0.00206 0.00239 0.00033 1.10210 D61 1.01787 0.00003 -0.00268 0.00366 0.00098 1.01884 D62 3.10769 0.00002 -0.00265 0.00341 0.00077 3.10846 D63 -1.07293 0.00005 -0.00255 0.00378 0.00123 -1.07170 D64 -1.08045 -0.00005 -0.00256 0.00217 -0.00039 -1.08084 D65 1.00937 -0.00007 -0.00252 0.00193 -0.00060 1.00877 D66 3.11194 -0.00003 -0.00243 0.00229 -0.00014 3.11180 D67 3.14101 0.00003 -0.00058 0.00502 0.00444 -3.13774 D68 -1.01703 -0.00005 -0.00041 0.00344 0.00303 -1.01400 D69 1.08709 0.00008 -0.00038 0.00508 0.00470 1.09179 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.013516 0.001800 NO RMS Displacement 0.003806 0.001200 NO Predicted change in Energy=-4.771458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000832 -0.054657 -0.060227 2 6 0 0.026858 -0.015313 1.480448 3 6 0 1.425068 0.015313 2.112885 4 6 0 1.451094 0.054657 3.653560 5 6 0 0.741003 1.290146 4.228267 6 1 0 0.813867 1.295723 5.323200 7 1 0 1.196411 2.216642 3.859835 8 1 0 -0.320151 1.296471 3.962709 9 6 0 2.906485 0.004633 4.144666 10 1 0 2.943799 -0.020658 5.241148 11 1 0 3.407088 -0.892631 3.764636 12 1 0 3.470306 0.883530 3.811370 13 8 0 0.765339 -1.141566 4.084302 14 1 0 0.765838 -1.137281 5.055832 15 1 0 1.987848 -0.875375 1.807373 16 1 0 1.977827 0.882949 1.735431 17 1 0 -0.535922 0.875375 1.785960 18 1 0 -0.525901 -0.882949 1.857903 19 6 0 -1.454559 -0.004633 -0.551333 20 1 0 -1.491873 0.020658 -1.647815 21 1 0 -2.018380 -0.883530 -0.218037 22 1 0 -1.955162 0.892631 -0.171303 23 6 0 0.710923 -1.290146 -0.634933 24 1 0 0.638059 -1.295723 -1.729867 25 1 0 1.772077 -1.296471 -0.369376 26 1 0 0.255514 -2.216642 -0.266502 27 8 0 0.686587 1.141566 -0.490968 28 1 0 0.686088 1.137281 -1.462499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541397 0.000000 3 C 2.599184 1.534896 0.000000 4 C 3.988411 2.599184 1.541397 0.000000 5 C 4.554945 3.124857 2.562808 1.536538 0.000000 6 H 5.609442 4.135812 3.509863 2.175776 1.097369 7 H 4.685627 3.465684 2.819569 2.186685 1.096145 8 H 4.255889 2.828924 2.847632 2.185174 1.093896 9 C 5.111503 3.923099 2.514527 1.536832 2.519691 10 H 6.063562 4.759352 3.477623 2.180430 2.756164 11 H 5.189832 4.172908 2.735150 2.176145 3.476704 12 H 5.282680 4.254227 2.796721 2.188413 2.790740 13 O 4.352351 2.931527 2.379095 1.444558 2.436091 14 H 5.285013 3.819460 3.228621 1.963838 2.564738 15 H 2.847761 2.166119 1.096989 2.135760 3.479200 16 H 2.830548 2.162908 1.095813 2.154701 2.812432 17 H 2.135760 1.096989 2.166119 2.847761 2.787012 18 H 2.154701 1.095813 2.162908 2.830548 3.456301 19 C 1.536832 2.514527 3.923099 5.111503 5.416781 20 H 2.180430 3.477623 4.759352 6.063562 6.412930 21 H 2.188413 2.796721 4.254227 5.282680 5.666452 22 H 2.176145 2.735150 4.172908 5.189832 5.175281 23 C 1.536538 2.562808 3.124857 4.554945 5.505409 24 H 2.175776 3.509863 4.135812 5.609442 6.495897 25 H 2.185174 2.847632 2.828924 4.255889 5.375130 26 H 2.186685 2.819569 3.465684 4.685627 5.721556 27 O 1.444558 2.379095 2.931527 4.352351 4.721887 28 H 1.963838 3.228621 3.819460 5.285013 5.693083 6 7 8 9 10 6 H 0.000000 7 H 1.770839 0.000000 8 H 1.771139 1.776868 0.000000 9 C 2.726703 2.810421 3.480393 0.000000 10 H 2.505235 3.157040 3.744677 1.097408 0.000000 11 H 3.734007 3.816246 4.327090 1.095495 1.776249 12 H 3.084186 2.636310 3.815886 1.096102 1.771731 13 O 2.734520 3.393195 2.671535 2.429387 2.709320 14 H 2.448123 3.586727 2.880528 2.591633 2.454527 15 H 4.295689 3.794673 3.832656 2.661061 3.665405 16 H 3.794374 2.627250 3.226836 2.727317 3.746953 17 H 3.809290 3.016776 2.227581 4.262846 4.984943 18 H 4.306957 4.072046 3.036843 4.218811 4.922267 19 C 6.430149 5.605365 4.832839 6.408682 7.273145 20 H 7.452333 6.510255 5.871849 7.273145 8.193576 21 H 6.593639 6.047727 5.011490 6.638999 7.427682 22 H 6.166001 5.285404 4.463900 6.561383 7.357210 23 C 6.495897 5.721556 5.375130 5.416781 6.412930 24 H 7.516133 6.625197 6.327959 6.430149 7.452333 25 H 6.327959 5.528073 5.465138 4.832839 5.871849 26 H 6.625197 6.129108 5.528073 5.605365 6.510255 27 O 5.817604 4.510566 4.568672 5.263998 6.269205 28 H 6.788751 5.454602 5.520031 6.136233 7.167772 11 12 13 14 15 11 H 0.000000 12 H 1.777901 0.000000 13 O 2.672638 3.390037 0.000000 14 H 2.950126 3.598126 0.971540 0.000000 15 H 2.417730 3.050809 2.598036 3.480573 0.000000 16 H 3.051745 2.556759 3.329562 4.071279 1.759824 17 H 4.752719 4.489122 3.323207 4.054310 3.071645 18 H 4.370827 4.786037 2.586704 3.458327 2.514268 19 C 6.561383 6.638999 5.263998 6.136233 4.262846 20 H 7.357210 7.427682 6.269205 7.167772 4.984943 21 H 6.730339 7.034508 5.130866 5.969083 4.489122 22 H 6.887126 6.730339 5.445113 6.232762 4.752719 23 C 5.175281 5.666452 4.721887 5.693083 2.787012 24 H 6.166001 6.593639 5.817604 6.788751 3.809290 25 H 4.463900 5.011490 4.568672 5.520031 2.227581 26 H 5.285404 6.047727 4.510566 5.454602 3.016776 27 O 5.445113 5.130866 5.113901 5.997201 3.323207 28 H 6.232762 5.969083 5.997201 6.904247 4.054310 16 17 18 19 20 16 H 0.000000 17 H 2.514268 0.000000 18 H 3.066276 1.759824 0.000000 19 C 4.218811 2.661061 2.727317 0.000000 20 H 4.922267 3.665405 3.746953 1.097408 0.000000 21 H 4.786037 3.050809 2.556759 1.096102 1.771731 22 H 4.370827 2.417730 3.051745 1.095495 1.776249 23 C 3.456301 3.479200 2.812432 2.519691 2.756164 24 H 4.306957 4.295689 3.794374 2.726703 2.505235 25 H 3.036843 3.832656 3.226836 3.480393 3.744677 26 H 4.072046 3.794673 2.627250 2.810421 3.157040 27 O 2.586704 2.598036 3.329562 2.429387 2.709320 28 H 3.458327 3.480573 4.071279 2.591633 2.454527 21 22 23 24 25 21 H 0.000000 22 H 1.777901 0.000000 23 C 2.790740 3.476704 0.000000 24 H 3.084186 3.734007 1.097369 0.000000 25 H 3.815886 4.327090 1.093896 1.771139 0.000000 26 H 2.636310 3.816246 1.096145 1.770839 1.776868 27 O 3.390037 2.672638 2.436091 2.734520 2.671535 28 H 3.598126 2.950126 2.564738 2.448123 2.880528 26 27 28 26 H 0.000000 27 O 3.393195 0.000000 28 H 3.586727 0.971540 0.000000 Stoichiometry C8H18O2 Framework group CI[X(C8H18O2)] Deg. of freedom 39 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725131 -0.054657 -1.856893 2 6 0 -0.699105 -0.015313 -0.316218 3 6 0 0.699105 0.015313 0.316218 4 6 0 0.725131 0.054657 1.856893 5 6 0 0.015040 1.290146 2.431600 6 1 0 0.087904 1.295723 3.526533 7 1 0 0.470449 2.216642 2.063169 8 1 0 -1.046114 1.296471 2.166043 9 6 0 2.180522 0.004633 2.348000 10 1 0 2.217836 -0.020658 3.444481 11 1 0 2.681125 -0.892631 1.967970 12 1 0 2.744343 0.883530 2.014704 13 8 0 0.039376 -1.141566 2.287635 14 1 0 0.039875 -1.137281 3.259165 15 1 0 1.261885 -0.875375 0.010707 16 1 0 1.251864 0.882949 -0.061236 17 1 0 -1.261885 0.875375 -0.010707 18 1 0 -1.251864 -0.882949 0.061236 19 6 0 -2.180522 -0.004633 -2.348000 20 1 0 -2.217836 0.020658 -3.444481 21 1 0 -2.744343 -0.883530 -2.014704 22 1 0 -2.681125 0.892631 -1.967970 23 6 0 -0.015040 -1.290146 -2.431600 24 1 0 -0.087904 -1.295723 -3.526533 25 1 0 1.046114 -1.296471 -2.166043 26 1 0 -0.470449 -2.216642 -2.063169 27 8 0 -0.039376 1.141566 -2.287635 28 1 0 -0.039875 1.137281 -3.259165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3209956 0.6220514 0.6154882 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of AG symmetry. There are 93 symmetry adapted cartesian basis functions of AU symmetry. There are 93 symmetry adapted basis functions of AG symmetry. There are 93 symmetry adapted basis functions of AU symmetry. 186 basis functions, 352 primitive gaussians, 186 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 595.2845312509 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 186 RedAO= T EigKep= 2.42D-03 NBF= 93 93 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 93 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/556335/Gau-14887.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000067 0.000033 0.000139 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=226893621. 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. Inv3: Mode=1 IEnd= 10024752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1595 463. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 461. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1469 215. Error on total polarization charges = 0.00902 SCF Done: E(RB3LYP) = -466.143688609 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026892 0.000026675 -0.000016847 2 6 0.000068405 0.000016992 0.000118462 3 6 -0.000068405 -0.000016992 -0.000118462 4 6 -0.000026892 -0.000026675 0.000016847 5 6 -0.000009174 0.000010137 0.000002091 6 1 -0.000002790 0.000012229 0.000015717 7 1 0.000001154 -0.000017920 -0.000003307 8 1 -0.000013201 -0.000000499 0.000008396 9 6 -0.000008894 -0.000013693 0.000023956 10 1 0.000007237 0.000009713 0.000008928 11 1 0.000012247 0.000004134 0.000016206 12 1 -0.000024481 -0.000000883 -0.000014035 13 8 0.000087565 0.000073751 0.000204815 14 1 -0.000005455 -0.000028105 -0.000148921 15 1 0.000013640 0.000000870 -0.000008535 16 1 -0.000015224 -0.000011503 -0.000001178 17 1 -0.000013640 -0.000000870 0.000008535 18 1 0.000015224 0.000011503 0.000001178 19 6 0.000008894 0.000013693 -0.000023956 20 1 -0.000007237 -0.000009713 -0.000008928 21 1 0.000024481 0.000000883 0.000014035 22 1 -0.000012247 -0.000004134 -0.000016206 23 6 0.000009174 -0.000010137 -0.000002091 24 1 0.000002790 -0.000012229 -0.000015717 25 1 0.000013201 0.000000499 -0.000008396 26 1 -0.000001154 0.000017920 0.000003307 27 8 -0.000087565 -0.000073751 -0.000204815 28 1 0.000005455 0.000028105 0.000148921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204815 RMS 0.000049489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149703 RMS 0.000030092 Search for a local minimum. Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.01D-06 DEPred=-4.77D-06 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 1.3797D+00 1.0616D-01 Trust test= 8.40D-01 RLast= 3.54D-02 DXMaxT set to 8.20D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00254 0.00348 0.00369 0.00394 0.03203 Eigenvalues --- 0.03446 0.04246 0.04277 0.04419 0.04689 Eigenvalues --- 0.05380 0.05411 0.05431 0.05435 0.05515 Eigenvalues --- 0.05521 0.05525 0.05541 0.05785 0.06421 Eigenvalues --- 0.06544 0.07067 0.08555 0.08706 0.12452 Eigenvalues --- 0.12479 0.14941 0.15792 0.15890 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.16144 Eigenvalues --- 0.16480 0.16509 0.16699 0.17824 0.21974 Eigenvalues --- 0.25720 0.26965 0.28402 0.28519 0.28519 Eigenvalues --- 0.28519 0.28523 0.32377 0.32517 0.33908 Eigenvalues --- 0.34581 0.34752 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34835 0.35018 Eigenvalues --- 0.36801 0.39877 0.46681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.12434275D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57711 0.32490 0.09800 Iteration 1 RMS(Cart)= 0.00123401 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.76D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91282 0.00014 0.00022 0.00011 0.00033 2.91315 R2 2.90419 -0.00001 -0.00002 0.00001 -0.00001 2.90418 R3 2.90364 0.00002 0.00005 -0.00003 0.00003 2.90366 R4 2.72982 -0.00005 0.00011 -0.00028 -0.00018 2.72964 R5 2.90053 -0.00005 0.00046 -0.00066 -0.00019 2.90034 R6 2.07301 0.00001 -0.00006 0.00009 0.00003 2.07304 R7 2.07079 -0.00002 -0.00007 0.00006 -0.00001 2.07078 R8 2.91282 0.00014 0.00022 0.00011 0.00033 2.91315 R9 2.07301 0.00001 -0.00006 0.00009 0.00003 2.07304 R10 2.07079 -0.00002 -0.00007 0.00006 -0.00001 2.07078 R11 2.90364 0.00002 0.00005 -0.00003 0.00003 2.90366 R12 2.90419 -0.00001 -0.00002 0.00001 -0.00001 2.90418 R13 2.72982 -0.00005 0.00011 -0.00028 -0.00018 2.72964 R14 2.07373 0.00002 0.00003 0.00000 0.00004 2.07377 R15 2.07141 -0.00001 0.00006 -0.00009 -0.00003 2.07138 R16 2.06716 0.00001 -0.00002 0.00005 0.00003 2.06719 R17 2.07380 0.00001 0.00006 -0.00004 0.00002 2.07383 R18 2.07018 0.00000 -0.00001 0.00002 0.00001 2.07020 R19 2.07133 -0.00002 0.00003 -0.00006 -0.00003 2.07130 R20 1.83594 -0.00015 -0.00007 -0.00027 -0.00034 1.83560 R21 2.07380 0.00001 0.00006 -0.00004 0.00002 2.07383 R22 2.07133 -0.00002 0.00003 -0.00006 -0.00003 2.07130 R23 2.07018 0.00000 -0.00001 0.00002 0.00001 2.07020 R24 2.07373 0.00002 0.00003 0.00000 0.00004 2.07377 R25 2.06716 0.00001 -0.00002 0.00005 0.00003 2.06719 R26 2.07141 -0.00001 0.00006 -0.00009 -0.00003 2.07138 R27 1.83594 -0.00015 -0.00007 -0.00027 -0.00034 1.83560 A1 1.91194 0.00002 0.00012 -0.00003 0.00009 1.91203 A2 1.96771 -0.00002 0.00056 -0.00058 -0.00001 1.96770 A3 1.84304 0.00003 0.00017 0.00008 0.00025 1.84329 A4 1.92229 0.00000 -0.00025 0.00017 -0.00008 1.92221 A5 1.90426 -0.00004 -0.00045 0.00021 -0.00025 1.90401 A6 1.91233 0.00001 -0.00016 0.00017 0.00001 1.91234 A7 2.01278 0.00003 0.00023 -0.00007 0.00016 2.01295 A8 1.86548 -0.00001 0.00011 -0.00011 -0.00001 1.86547 A9 1.89185 -0.00001 0.00046 -0.00058 -0.00011 1.89173 A10 1.91387 0.00000 -0.00009 0.00023 0.00014 1.91401 A11 1.91068 -0.00002 -0.00056 0.00044 -0.00012 1.91056 A12 1.86310 0.00000 -0.00016 0.00008 -0.00007 1.86303 A13 2.01278 0.00003 0.00023 -0.00007 0.00016 2.01295 A14 1.91387 0.00000 -0.00009 0.00023 0.00014 1.91401 A15 1.91068 -0.00002 -0.00056 0.00044 -0.00012 1.91056 A16 1.86548 -0.00001 0.00011 -0.00011 -0.00001 1.86547 A17 1.89185 -0.00001 0.00046 -0.00058 -0.00011 1.89173 A18 1.86310 0.00000 -0.00016 0.00008 -0.00007 1.86303 A19 1.96771 -0.00002 0.00056 -0.00058 -0.00001 1.96770 A20 1.91194 0.00002 0.00012 -0.00003 0.00009 1.91203 A21 1.84304 0.00003 0.00017 0.00008 0.00025 1.84329 A22 1.92229 0.00000 -0.00025 0.00017 -0.00008 1.92221 A23 1.91233 0.00001 -0.00016 0.00017 0.00001 1.91234 A24 1.90426 -0.00004 -0.00045 0.00021 -0.00025 1.90401 A25 1.92474 0.00002 -0.00007 0.00012 0.00005 1.92479 A26 1.94111 -0.00003 0.00000 -0.00012 -0.00012 1.94099 A27 1.94137 0.00001 0.00013 -0.00002 0.00011 1.94149 A28 1.87915 0.00000 -0.00007 0.00003 -0.00004 1.87911 A29 1.88242 -0.00001 -0.00001 -0.00003 -0.00004 1.88238 A30 1.89288 0.00001 0.00002 0.00002 0.00003 1.89291 A31 1.93076 0.00001 0.00029 -0.00028 0.00000 1.93076 A32 1.92682 0.00002 -0.00009 0.00025 0.00016 1.92698 A33 1.94320 -0.00004 -0.00013 0.00001 -0.00013 1.94308 A34 1.88830 -0.00001 -0.00002 -0.00005 -0.00006 1.88824 A35 1.88053 0.00001 -0.00005 0.00006 0.00001 1.88054 A36 1.89252 0.00001 0.00000 0.00001 0.00002 1.89254 A37 1.86950 0.00006 0.00040 -0.00013 0.00027 1.86977 A38 1.93076 0.00001 0.00029 -0.00028 0.00000 1.93076 A39 1.94320 -0.00004 -0.00013 0.00001 -0.00013 1.94308 A40 1.92682 0.00002 -0.00009 0.00025 0.00016 1.92698 A41 1.88053 0.00001 -0.00005 0.00006 0.00001 1.88054 A42 1.88830 -0.00001 -0.00002 -0.00005 -0.00006 1.88824 A43 1.89252 0.00001 0.00000 0.00001 0.00002 1.89254 A44 1.92474 0.00002 -0.00007 0.00012 0.00005 1.92479 A45 1.94137 0.00001 0.00013 -0.00002 0.00011 1.94149 A46 1.94111 -0.00003 0.00000 -0.00012 -0.00012 1.94099 A47 1.88242 -0.00001 -0.00001 -0.00003 -0.00004 1.88238 A48 1.87915 0.00000 -0.00007 0.00003 -0.00004 1.87911 A49 1.89288 0.00001 0.00002 0.00002 0.00003 1.89291 A50 1.86950 0.00006 0.00040 -0.00013 0.00027 1.86977 D1 -3.08796 -0.00001 -0.00091 -0.00085 -0.00176 -3.08972 D2 -0.95557 0.00001 -0.00080 -0.00068 -0.00148 -0.95705 D3 1.04679 0.00000 -0.00071 -0.00092 -0.00163 1.04516 D4 1.04808 -0.00001 -0.00107 -0.00064 -0.00171 1.04637 D5 -3.10271 0.00001 -0.00096 -0.00047 -0.00143 -3.10414 D6 -1.10035 0.00000 -0.00086 -0.00071 -0.00158 -1.10193 D7 -1.03948 -0.00003 -0.00130 -0.00058 -0.00187 -1.04135 D8 1.09291 -0.00001 -0.00118 -0.00041 -0.00159 1.09132 D9 3.09527 -0.00001 -0.00109 -0.00065 -0.00174 3.09354 D10 3.09054 0.00002 0.00115 0.00057 0.00172 3.09226 D11 -1.10210 0.00002 0.00119 0.00046 0.00165 -1.10045 D12 1.00093 0.00002 0.00104 0.00065 0.00169 1.00262 D13 -1.01884 0.00001 0.00177 -0.00007 0.00171 -1.01714 D14 1.07170 0.00001 0.00181 -0.00018 0.00164 1.07334 D15 -3.10846 0.00001 0.00167 0.00001 0.00168 -3.10677 D16 1.08084 -0.00001 0.00113 0.00038 0.00151 1.08235 D17 -3.11180 -0.00001 0.00117 0.00027 0.00144 -3.11036 D18 -1.00877 -0.00001 0.00103 0.00046 0.00148 -1.00729 D19 3.10715 -0.00001 -0.00076 -0.00036 -0.00111 3.10603 D20 -1.08829 -0.00001 -0.00073 -0.00033 -0.00106 -1.08935 D21 1.02366 -0.00001 -0.00062 -0.00040 -0.00102 1.02264 D22 0.96579 -0.00002 -0.00113 -0.00003 -0.00116 0.96463 D23 3.05354 -0.00002 -0.00110 -0.00000 -0.00111 3.05243 D24 -1.11770 -0.00002 -0.00099 -0.00007 -0.00107 -1.11876 D25 -1.12902 0.00002 -0.00031 -0.00050 -0.00081 -1.12983 D26 0.95873 0.00002 -0.00029 -0.00047 -0.00076 0.95797 D27 3.07068 0.00003 -0.00018 -0.00054 -0.00072 3.06996 D28 3.13774 -0.00000 0.00217 -0.00189 0.00028 3.13802 D29 -1.09179 0.00002 0.00218 -0.00178 0.00040 -1.09139 D30 1.01400 -0.00000 0.00149 -0.00134 0.00015 1.01415 D31 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D32 -1.03535 0.00001 0.00023 -0.00002 0.00021 -1.03514 D33 1.00318 0.00000 -0.00034 0.00047 0.00013 1.00331 D34 1.03535 -0.00001 -0.00023 0.00002 -0.00021 1.03514 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -1.10306 -0.00001 -0.00057 0.00049 -0.00008 -1.10314 D37 -1.00318 -0.00000 0.00034 -0.00047 -0.00013 -1.00331 D38 1.10306 0.00001 0.00057 -0.00049 0.00008 1.10314 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -1.04808 0.00001 0.00107 0.00064 0.00171 -1.04637 D41 3.08796 0.00001 0.00091 0.00085 0.00176 3.08972 D42 1.03948 0.00003 0.00130 0.00058 0.00187 1.04135 D43 3.10271 -0.00001 0.00096 0.00047 0.00143 3.10414 D44 0.95557 -0.00001 0.00080 0.00068 0.00148 0.95705 D45 -1.09291 0.00001 0.00118 0.00041 0.00159 -1.09132 D46 1.10035 -0.00000 0.00086 0.00071 0.00158 1.10193 D47 -1.04679 -0.00000 0.00071 0.00092 0.00163 -1.04516 D48 -3.09527 0.00001 0.00109 0.00065 0.00174 -3.09354 D49 -3.10715 0.00001 0.00076 0.00036 0.00111 -3.10603 D50 -1.02366 0.00001 0.00062 0.00040 0.00102 -1.02264 D51 1.08829 0.00001 0.00073 0.00033 0.00106 1.08935 D52 -0.96579 0.00002 0.00113 0.00003 0.00116 -0.96463 D53 1.11770 0.00002 0.00099 0.00007 0.00107 1.11876 D54 -3.05354 0.00002 0.00110 0.00000 0.00111 -3.05243 D55 1.12902 -0.00002 0.00031 0.00050 0.00081 1.12983 D56 -3.07068 -0.00003 0.00018 0.00054 0.00072 -3.06996 D57 -0.95873 -0.00002 0.00029 0.00047 0.00076 -0.95797 D58 -3.09054 -0.00002 -0.00115 -0.00057 -0.00172 -3.09226 D59 -1.00093 -0.00002 -0.00104 -0.00065 -0.00169 -1.00262 D60 1.10210 -0.00002 -0.00119 -0.00046 -0.00165 1.10045 D61 1.01884 -0.00001 -0.00177 0.00007 -0.00171 1.01714 D62 3.10846 -0.00001 -0.00167 -0.00001 -0.00168 3.10677 D63 -1.07170 -0.00001 -0.00181 0.00018 -0.00164 -1.07334 D64 -1.08084 0.00001 -0.00113 -0.00038 -0.00151 -1.08235 D65 1.00877 0.00001 -0.00103 -0.00046 -0.00148 1.00729 D66 3.11180 0.00001 -0.00117 -0.00027 -0.00144 3.11036 D67 -3.13774 0.00000 -0.00217 0.00189 -0.00028 -3.13802 D68 -1.01400 0.00000 -0.00149 0.00134 -0.00015 -1.01415 D69 1.09179 -0.00002 -0.00218 0.00178 -0.00040 1.09139 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003829 0.001800 NO RMS Displacement 0.001234 0.001200 NO Predicted change in Energy=-4.510968D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000830 -0.054067 -0.060472 2 6 0 0.026931 -0.014402 1.480367 3 6 0 1.424995 0.014402 2.112966 4 6 0 1.451096 0.054067 3.653806 5 6 0 0.740653 1.289472 4.228290 6 1 0 0.814516 1.295949 5.323172 7 1 0 1.195183 2.215946 3.858764 8 1 0 -0.320772 1.294975 3.963743 9 6 0 2.906484 0.004658 4.144965 10 1 0 2.943821 -0.018632 5.241504 11 1 0 3.407061 -0.893343 3.766625 12 1 0 3.470325 0.882904 3.810047 13 8 0 0.766018 -1.142217 4.085139 14 1 0 0.766792 -1.137891 5.056489 15 1 0 1.986772 -0.877003 1.807647 16 1 0 1.978873 0.881278 1.735425 17 1 0 -0.534846 0.877003 1.785686 18 1 0 -0.526947 -0.881278 1.857908 19 6 0 -1.454558 -0.004658 -0.551632 20 1 0 -1.491895 0.018632 -1.648170 21 1 0 -2.018399 -0.882904 -0.216714 22 1 0 -1.955135 0.893343 -0.173292 23 6 0 0.711273 -1.289472 -0.634957 24 1 0 0.637410 -1.295949 -1.729839 25 1 0 1.772698 -1.294975 -0.370409 26 1 0 0.256743 -2.215946 -0.265431 27 8 0 0.685908 1.142217 -0.491805 28 1 0 0.685134 1.137891 -1.463155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541571 0.000000 3 C 2.599379 1.534794 0.000000 4 C 3.988838 2.599379 1.541571 0.000000 5 C 4.554769 3.124191 2.562952 1.536551 0.000000 6 H 5.609658 4.135754 3.510053 2.175842 1.097390 7 H 4.684000 3.463529 2.819117 2.186600 1.096130 8 H 4.256483 2.828873 2.848323 2.185277 1.093910 9 C 5.111945 3.923299 2.514741 1.536825 2.519626 10 H 6.064108 4.759665 3.477883 2.180435 2.755302 11 H 5.191673 4.174301 2.736270 2.176261 3.476715 12 H 5.281688 4.253178 2.796025 2.188302 2.791296 13 O 4.353812 2.933096 2.379386 1.444464 2.436031 14 H 5.286271 3.820768 3.228828 1.963811 2.564895 15 H 2.847993 2.166142 1.097003 2.135917 3.479360 16 H 2.830685 2.162724 1.095807 2.154765 2.813217 17 H 2.135917 1.097003 2.166142 2.847993 2.786278 18 H 2.154765 1.095807 2.162724 2.830685 3.455095 19 C 1.536825 2.514741 3.923299 5.111945 5.416769 20 H 2.180435 3.477883 4.759665 6.064108 6.413431 21 H 2.188302 2.796025 4.253178 5.281688 5.664773 22 H 2.176261 2.736270 4.174301 5.191673 5.176690 23 C 1.536551 2.562952 3.124191 4.554769 5.504816 24 H 2.175842 3.510053 4.135754 5.609658 6.495719 25 H 2.185277 2.848323 2.828873 4.256483 5.375177 26 H 2.186600 2.819117 3.463529 4.684000 5.719760 27 O 1.444464 2.379386 2.933096 4.353812 4.722709 28 H 1.963811 3.228828 3.820768 5.286271 5.693735 6 7 8 9 10 6 H 0.000000 7 H 1.770817 0.000000 8 H 1.771138 1.776887 0.000000 9 C 2.726158 2.810739 3.480366 0.000000 10 H 2.503744 3.156428 3.743769 1.097421 0.000000 11 H 3.733246 3.816879 4.327162 1.095502 1.776226 12 H 3.084392 2.637355 3.816522 1.096085 1.771734 13 O 2.734910 3.393035 2.671284 2.429094 2.709696 14 H 2.448872 3.586960 2.880230 2.591250 2.454878 15 H 4.295907 3.794737 3.832884 2.662001 3.666621 16 H 3.794681 2.627560 3.228763 2.726684 3.746138 17 H 3.809213 3.013871 2.228107 4.262621 4.984573 18 H 4.306727 4.069638 3.035314 4.219474 4.923323 19 C 6.430677 5.603910 4.833542 6.409119 7.273675 20 H 7.453233 6.509601 5.873172 7.273675 8.194179 21 H 6.592658 6.044791 5.010121 6.638259 7.427162 22 H 6.167996 5.285003 4.466263 6.562960 7.358769 23 C 6.495719 5.719760 5.375177 5.416769 6.413431 24 H 7.516267 6.623972 6.328339 6.430677 7.453233 25 H 6.328339 5.526843 5.465834 4.833542 5.873172 26 H 6.623972 6.126281 5.526843 5.603910 6.509601 27 O 5.818431 4.509957 4.570410 5.265419 6.270293 28 H 6.789401 5.453914 5.521571 6.137559 7.168798 11 12 13 14 15 11 H 0.000000 12 H 1.777903 0.000000 13 O 2.671797 3.389700 0.000000 14 H 2.948656 3.598099 0.971360 0.000000 15 H 2.419727 3.050870 2.597604 3.480141 0.000000 16 H 3.052011 2.555090 3.329670 4.071320 1.759782 17 H 4.753617 4.487702 3.325204 4.056132 3.071739 18 H 4.372616 4.785537 2.588514 3.459845 2.514225 19 C 6.562960 6.638259 5.265419 6.137559 4.262621 20 H 7.358769 7.427162 6.270293 7.168798 4.984573 21 H 6.730729 7.032707 5.130902 5.969001 4.487702 22 H 6.889727 6.730729 5.448156 6.235816 4.753617 23 C 5.176690 5.664773 4.722709 5.693735 2.786278 24 H 6.167996 6.592658 5.818431 6.789401 3.809213 25 H 4.466263 5.010121 4.570410 5.521571 2.228107 26 H 5.285003 6.044791 4.509957 5.453914 3.013871 27 O 5.448156 5.130902 5.116001 5.999083 3.325204 28 H 6.235816 5.969001 5.999083 6.905911 4.056132 16 17 18 19 20 16 H 0.000000 17 H 2.514225 0.000000 18 H 3.066063 1.759782 0.000000 19 C 4.219474 2.662001 2.726684 0.000000 20 H 4.923323 3.666621 3.746138 1.097421 0.000000 21 H 4.785537 3.050870 2.555090 1.096085 1.771734 22 H 4.372616 2.419727 3.052011 1.095502 1.776226 23 C 3.455095 3.479360 2.813217 2.519626 2.755302 24 H 4.306727 4.295907 3.794681 2.726158 2.503744 25 H 3.035314 3.832884 3.228763 3.480366 3.743769 26 H 4.069638 3.794737 2.627560 2.810739 3.156428 27 O 2.588514 2.597604 3.329670 2.429094 2.709696 28 H 3.459845 3.480141 4.071320 2.591250 2.454878 21 22 23 24 25 21 H 0.000000 22 H 1.777903 0.000000 23 C 2.791296 3.476715 0.000000 24 H 3.084392 3.733246 1.097390 0.000000 25 H 3.816522 4.327162 1.093910 1.771138 0.000000 26 H 2.637355 3.816879 1.096130 1.770817 1.776887 27 O 3.389700 2.671797 2.436031 2.734910 2.671284 28 H 3.598099 2.948656 2.564895 2.448872 2.880230 26 27 28 26 H 0.000000 27 O 3.393035 0.000000 28 H 3.586960 0.971360 0.000000 Stoichiometry C8H18O2 Framework group CI[X(C8H18O2)] Deg. of freedom 39 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725133 -0.054067 -1.857139 2 6 0 -0.699032 -0.014402 -0.316300 3 6 0 0.699032 0.014402 0.316300 4 6 0 0.725133 0.054067 1.857139 5 6 0 0.014690 1.289472 2.431624 6 1 0 0.088553 1.295949 3.526506 7 1 0 0.469220 2.215946 2.062098 8 1 0 -1.046735 1.294975 2.167076 9 6 0 2.180521 0.004658 2.348298 10 1 0 2.217858 -0.018632 3.444837 11 1 0 2.681098 -0.893343 1.969958 12 1 0 2.744362 0.882904 2.013381 13 8 0 0.040055 -1.142217 2.288472 14 1 0 0.040829 -1.137891 3.259822 15 1 0 1.260809 -0.877003 0.010981 16 1 0 1.252910 0.881278 -0.061241 17 1 0 -1.260809 0.877003 -0.010981 18 1 0 -1.252910 -0.881278 0.061241 19 6 0 -2.180521 -0.004658 -2.348298 20 1 0 -2.217858 0.018632 -3.444837 21 1 0 -2.744362 -0.882904 -2.013381 22 1 0 -2.681098 0.893343 -1.969958 23 6 0 -0.014690 -1.289472 -2.431624 24 1 0 -0.088553 -1.295949 -3.526506 25 1 0 1.046735 -1.294975 -2.167076 26 1 0 -0.469220 -2.215946 -2.062098 27 8 0 -0.040055 1.142217 -2.288472 28 1 0 -0.040829 1.137891 -3.259822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3211338 0.6219006 0.6153358 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of AG symmetry. There are 93 symmetry adapted cartesian basis functions of AU symmetry. There are 93 symmetry adapted basis functions of AG symmetry. There are 93 symmetry adapted basis functions of AU symmetry. 186 basis functions, 352 primitive gaussians, 186 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 595.2591228410 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 186 RedAO= T EigKep= 2.42D-03 NBF= 93 93 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 93 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/556335/Gau-14887.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000057 -0.000005 -0.000050 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=226893621. 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. Inv3: Mode=1 IEnd= 10024752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 468. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1754 705. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 468. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1540 211. Error on total polarization charges = 0.00902 SCF Done: E(RB3LYP) = -466.143689002 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007216 0.000013139 -0.000013590 2 6 0.000013258 0.000001126 0.000050617 3 6 -0.000013258 -0.000001126 -0.000050617 4 6 -0.000007216 -0.000013139 0.000013590 5 6 -0.000005479 0.000018718 0.000007338 6 1 -0.000003624 0.000002803 0.000000792 7 1 -0.000001300 0.000000236 -0.000003285 8 1 -0.000000232 -0.000006378 -0.000002480 9 6 0.000011044 0.000010625 0.000007706 10 1 0.000002882 0.000002893 -0.000001398 11 1 -0.000001685 0.000010478 -0.000003957 12 1 -0.000005258 0.000008938 -0.000004194 13 8 0.000017050 0.000014866 -0.000011073 14 1 0.000002596 -0.000002702 0.000012935 15 1 0.000002859 0.000004171 0.000003503 16 1 -0.000003804 0.000002851 0.000004449 17 1 -0.000002859 -0.000004171 -0.000003503 18 1 0.000003804 -0.000002851 -0.000004449 19 6 -0.000011044 -0.000010625 -0.000007706 20 1 -0.000002882 -0.000002893 0.000001398 21 1 0.000005258 -0.000008938 0.000004194 22 1 0.000001685 -0.000010478 0.000003957 23 6 0.000005479 -0.000018718 -0.000007338 24 1 0.000003624 -0.000002803 -0.000000792 25 1 0.000000232 0.000006378 0.000002480 26 1 0.000001300 -0.000000236 0.000003285 27 8 -0.000017050 -0.000014866 0.000011073 28 1 -0.000002596 0.000002702 -0.000012935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050617 RMS 0.000011048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025211 RMS 0.000004972 Search for a local minimum. Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.93D-07 DEPred=-4.51D-07 R= 8.71D-01 Trust test= 8.71D-01 RLast= 1.08D-02 DXMaxT set to 8.20D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00309 0.00349 0.00369 0.00396 0.03202 Eigenvalues --- 0.03441 0.04246 0.04272 0.04347 0.04689 Eigenvalues --- 0.05380 0.05408 0.05431 0.05454 0.05518 Eigenvalues --- 0.05520 0.05525 0.05565 0.05786 0.06420 Eigenvalues --- 0.06519 0.07111 0.08405 0.08708 0.12393 Eigenvalues --- 0.12480 0.14875 0.15794 0.15891 0.15987 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16093 0.16234 Eigenvalues --- 0.16408 0.16508 0.16710 0.17542 0.21974 Eigenvalues --- 0.25432 0.26100 0.28303 0.28519 0.28519 Eigenvalues --- 0.28519 0.28540 0.32377 0.32527 0.33699 Eigenvalues --- 0.34537 0.34758 0.34810 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34823 0.34845 0.35003 Eigenvalues --- 0.36352 0.39877 0.47936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.03433185D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85163 0.15147 0.00130 -0.00440 Iteration 1 RMS(Cart)= 0.00019727 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.38D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91315 0.00003 -0.00005 0.00014 0.00010 2.91324 R2 2.90418 0.00000 -0.00000 0.00001 0.00001 2.90419 R3 2.90366 0.00001 -0.00001 0.00004 0.00004 2.90370 R4 2.72964 -0.00001 0.00002 -0.00007 -0.00004 2.72960 R5 2.90034 -0.00002 0.00002 -0.00011 -0.00008 2.90026 R6 2.07304 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 R7 2.07078 -0.00000 0.00000 -0.00001 -0.00001 2.07077 R8 2.91315 0.00003 -0.00005 0.00014 0.00010 2.91324 R9 2.07304 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 R10 2.07078 -0.00000 0.00000 -0.00001 -0.00001 2.07077 R11 2.90366 0.00001 -0.00001 0.00004 0.00004 2.90370 R12 2.90418 0.00000 -0.00000 0.00001 0.00001 2.90419 R13 2.72964 -0.00001 0.00002 -0.00007 -0.00004 2.72960 R14 2.07377 0.00000 -0.00001 0.00001 0.00001 2.07377 R15 2.07138 0.00000 0.00000 -0.00001 -0.00000 2.07138 R16 2.06719 -0.00000 -0.00000 0.00000 -0.00000 2.06719 R17 2.07383 0.00000 -0.00000 0.00000 0.00000 2.07383 R18 2.07020 -0.00000 -0.00000 -0.00001 -0.00001 2.07019 R19 2.07130 -0.00000 0.00001 -0.00001 -0.00001 2.07129 R20 1.83560 0.00001 0.00005 -0.00004 0.00001 1.83561 R21 2.07383 0.00000 -0.00000 0.00000 0.00000 2.07383 R22 2.07130 -0.00000 0.00001 -0.00001 -0.00001 2.07129 R23 2.07020 -0.00000 -0.00000 -0.00001 -0.00001 2.07019 R24 2.07377 0.00000 -0.00001 0.00001 0.00001 2.07377 R25 2.06719 -0.00000 -0.00000 0.00000 -0.00000 2.06719 R26 2.07138 0.00000 0.00000 -0.00001 -0.00000 2.07138 R27 1.83560 0.00001 0.00005 -0.00004 0.00001 1.83561 A1 1.91203 0.00000 -0.00001 0.00002 0.00000 1.91203 A2 1.96770 -0.00000 -0.00001 -0.00001 -0.00002 1.96768 A3 1.84329 -0.00000 -0.00003 0.00003 -0.00000 1.84328 A4 1.92221 -0.00000 0.00001 -0.00001 0.00001 1.92221 A5 1.90401 -0.00000 0.00004 -0.00007 -0.00003 1.90399 A6 1.91234 0.00000 0.00000 0.00003 0.00003 1.91237 A7 2.01295 -0.00000 -0.00002 -0.00001 -0.00003 2.01292 A8 1.86547 -0.00000 0.00001 -0.00003 -0.00002 1.86545 A9 1.89173 -0.00000 0.00000 -0.00005 -0.00004 1.89169 A10 1.91401 0.00000 -0.00002 0.00006 0.00004 1.91405 A11 1.91056 0.00000 0.00002 0.00001 0.00003 1.91059 A12 1.86303 0.00000 0.00001 0.00001 0.00002 1.86305 A13 2.01295 -0.00000 -0.00002 -0.00001 -0.00003 2.01292 A14 1.91401 0.00000 -0.00002 0.00006 0.00004 1.91405 A15 1.91056 0.00000 0.00002 0.00001 0.00003 1.91059 A16 1.86547 -0.00000 0.00001 -0.00003 -0.00002 1.86545 A17 1.89173 -0.00000 0.00000 -0.00005 -0.00004 1.89169 A18 1.86303 0.00000 0.00001 0.00001 0.00002 1.86305 A19 1.96770 -0.00000 -0.00001 -0.00001 -0.00002 1.96768 A20 1.91203 0.00000 -0.00001 0.00002 0.00000 1.91203 A21 1.84329 -0.00000 -0.00003 0.00003 -0.00000 1.84328 A22 1.92221 -0.00000 0.00001 -0.00001 0.00001 1.92221 A23 1.91234 0.00000 0.00000 0.00003 0.00003 1.91237 A24 1.90401 -0.00000 0.00004 -0.00007 -0.00003 1.90399 A25 1.92479 0.00001 0.00000 0.00004 0.00004 1.92483 A26 1.94099 -0.00001 0.00002 -0.00006 -0.00004 1.94095 A27 1.94149 -0.00001 -0.00003 -0.00002 -0.00004 1.94144 A28 1.87911 0.00000 0.00001 0.00001 0.00002 1.87913 A29 1.88238 0.00000 0.00001 0.00000 0.00001 1.88238 A30 1.89291 0.00001 -0.00001 0.00003 0.00002 1.89294 A31 1.93076 0.00000 -0.00000 0.00002 0.00002 1.93078 A32 1.92698 -0.00001 -0.00003 -0.00002 -0.00005 1.92694 A33 1.94308 -0.00000 0.00002 -0.00005 -0.00003 1.94304 A34 1.88824 0.00000 0.00001 -0.00001 -0.00000 1.88823 A35 1.88054 0.00000 -0.00000 0.00005 0.00005 1.88059 A36 1.89254 0.00000 -0.00000 0.00002 0.00001 1.89255 A37 1.86977 0.00001 -0.00006 0.00013 0.00008 1.86985 A38 1.93076 0.00000 -0.00000 0.00002 0.00002 1.93078 A39 1.94308 -0.00000 0.00002 -0.00005 -0.00003 1.94304 A40 1.92698 -0.00001 -0.00003 -0.00002 -0.00005 1.92694 A41 1.88054 0.00000 -0.00000 0.00005 0.00005 1.88059 A42 1.88824 0.00000 0.00001 -0.00001 -0.00000 1.88823 A43 1.89254 0.00000 -0.00000 0.00002 0.00001 1.89255 A44 1.92479 0.00001 0.00000 0.00004 0.00004 1.92483 A45 1.94149 -0.00001 -0.00003 -0.00002 -0.00004 1.94144 A46 1.94099 -0.00001 0.00002 -0.00006 -0.00004 1.94095 A47 1.88238 0.00000 0.00001 0.00000 0.00001 1.88238 A48 1.87911 0.00000 0.00001 0.00001 0.00002 1.87913 A49 1.89291 0.00001 -0.00001 0.00003 0.00002 1.89294 A50 1.86977 0.00001 -0.00006 0.00013 0.00008 1.86985 D1 -3.08972 0.00000 0.00019 -0.00007 0.00012 -3.08960 D2 -0.95705 0.00000 0.00016 -0.00002 0.00014 -0.95691 D3 1.04516 0.00000 0.00018 -0.00004 0.00014 1.04530 D4 1.04637 0.00000 0.00020 -0.00007 0.00012 1.04649 D5 -3.10414 0.00000 0.00016 -0.00002 0.00014 -3.10400 D6 -1.10193 0.00000 0.00018 -0.00004 0.00014 -1.10179 D7 -1.04135 -0.00000 0.00022 -0.00013 0.00009 -1.04126 D8 1.09132 -0.00000 0.00018 -0.00008 0.00011 1.09143 D9 3.09354 -0.00000 0.00020 -0.00010 0.00010 3.09364 D10 3.09226 -0.00000 -0.00031 -0.00017 -0.00047 3.09179 D11 -1.10045 0.00000 -0.00029 -0.00012 -0.00042 -1.10087 D12 1.00262 -0.00000 -0.00030 -0.00015 -0.00045 1.00217 D13 -1.01714 -0.00000 -0.00032 -0.00017 -0.00048 -1.01762 D14 1.07334 -0.00000 -0.00030 -0.00013 -0.00043 1.07291 D15 -3.10677 -0.00000 -0.00031 -0.00015 -0.00047 -3.10724 D16 1.08235 -0.00000 -0.00028 -0.00018 -0.00046 1.08189 D17 -3.11036 0.00000 -0.00027 -0.00013 -0.00040 -3.11076 D18 -1.00729 -0.00000 -0.00028 -0.00016 -0.00044 -1.00773 D19 3.10603 0.00000 0.00027 -0.00013 0.00014 3.10617 D20 -1.08935 0.00000 0.00026 -0.00012 0.00014 -1.08921 D21 1.02264 -0.00000 0.00024 -0.00013 0.00011 1.02275 D22 0.96463 0.00000 0.00028 -0.00014 0.00014 0.96477 D23 3.05243 0.00000 0.00027 -0.00013 0.00014 3.05257 D24 -1.11876 -0.00000 0.00026 -0.00014 0.00011 -1.11865 D25 -1.12983 0.00000 0.00022 -0.00008 0.00015 -1.12968 D26 0.95797 0.00000 0.00021 -0.00006 0.00015 0.95812 D27 3.06996 -0.00000 0.00020 -0.00007 0.00012 3.07009 D28 3.13802 -0.00000 -0.00007 0.00003 -0.00004 3.13798 D29 -1.09139 -0.00000 -0.00008 0.00004 -0.00005 -1.09144 D30 1.01415 0.00000 -0.00004 0.00000 -0.00004 1.01411 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D32 -1.03514 -0.00000 -0.00002 0.00000 -0.00002 -1.03516 D33 1.00331 0.00000 -0.00001 0.00006 0.00005 1.00336 D34 1.03514 0.00000 0.00002 -0.00000 0.00002 1.03516 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -1.10314 0.00000 0.00001 0.00006 0.00007 -1.10307 D37 -1.00331 -0.00000 0.00001 -0.00006 -0.00005 -1.00336 D38 1.10314 -0.00000 -0.00001 -0.00006 -0.00007 1.10307 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -1.04637 -0.00000 -0.00020 0.00007 -0.00012 -1.04649 D41 3.08972 -0.00000 -0.00019 0.00007 -0.00012 3.08960 D42 1.04135 0.00000 -0.00022 0.00013 -0.00009 1.04126 D43 3.10414 -0.00000 -0.00016 0.00002 -0.00014 3.10400 D44 0.95705 -0.00000 -0.00016 0.00002 -0.00014 0.95691 D45 -1.09132 0.00000 -0.00018 0.00008 -0.00011 -1.09143 D46 1.10193 -0.00000 -0.00018 0.00004 -0.00014 1.10179 D47 -1.04516 -0.00000 -0.00018 0.00004 -0.00014 -1.04530 D48 -3.09354 0.00000 -0.00020 0.00010 -0.00010 -3.09364 D49 -3.10603 -0.00000 -0.00027 0.00013 -0.00014 -3.10617 D50 -1.02264 0.00000 -0.00024 0.00013 -0.00011 -1.02275 D51 1.08935 -0.00000 -0.00026 0.00012 -0.00014 1.08921 D52 -0.96463 -0.00000 -0.00028 0.00014 -0.00014 -0.96477 D53 1.11876 0.00000 -0.00026 0.00014 -0.00011 1.11865 D54 -3.05243 -0.00000 -0.00027 0.00013 -0.00014 -3.05257 D55 1.12983 -0.00000 -0.00022 0.00008 -0.00015 1.12968 D56 -3.06996 0.00000 -0.00020 0.00007 -0.00012 -3.07009 D57 -0.95797 -0.00000 -0.00021 0.00006 -0.00015 -0.95812 D58 -3.09226 0.00000 0.00031 0.00017 0.00047 -3.09179 D59 -1.00262 0.00000 0.00030 0.00015 0.00045 -1.00217 D60 1.10045 -0.00000 0.00029 0.00012 0.00042 1.10087 D61 1.01714 0.00000 0.00032 0.00017 0.00048 1.01762 D62 3.10677 0.00000 0.00031 0.00015 0.00047 3.10724 D63 -1.07334 0.00000 0.00030 0.00013 0.00043 -1.07291 D64 -1.08235 0.00000 0.00028 0.00018 0.00046 -1.08189 D65 1.00729 0.00000 0.00028 0.00016 0.00044 1.00773 D66 3.11036 -0.00000 0.00027 0.00013 0.00040 3.11076 D67 -3.13802 0.00000 0.00007 -0.00003 0.00004 -3.13798 D68 -1.01415 -0.00000 0.00004 -0.00000 0.00004 -1.01411 D69 1.09139 0.00000 0.00008 -0.00004 0.00005 1.09144 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000922 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-1.516958D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5416 -DE/DX = 0.0 ! ! R2 R(1,19) 1.5368 -DE/DX = 0.0 ! ! R3 R(1,23) 1.5366 -DE/DX = 0.0 ! ! R4 R(1,27) 1.4445 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5348 -DE/DX = 0.0 ! ! R6 R(2,17) 1.097 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5416 -DE/DX = 0.0 ! ! R9 R(3,15) 1.097 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0958 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5366 -DE/DX = 0.0 ! ! R12 R(4,9) 1.5368 -DE/DX = 0.0 ! ! R13 R(4,13) 1.4445 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0974 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0961 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0939 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0961 -DE/DX = 0.0 ! ! R20 R(13,14) 0.9714 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0974 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0961 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0955 -DE/DX = 0.0 ! ! R24 R(23,24) 1.0974 -DE/DX = 0.0 ! ! R25 R(23,25) 1.0939 -DE/DX = 0.0 ! ! R26 R(23,26) 1.0961 -DE/DX = 0.0 ! ! R27 R(27,28) 0.9714 -DE/DX = 0.0 ! ! A1 A(2,1,19) 109.5512 -DE/DX = 0.0 ! ! A2 A(2,1,23) 112.7407 -DE/DX = 0.0 ! ! A3 A(2,1,27) 105.6125 -DE/DX = 0.0 ! ! A4 A(19,1,23) 110.1342 -DE/DX = 0.0 ! ! A5 A(19,1,27) 109.092 -DE/DX = 0.0 ! ! A6 A(23,1,27) 109.5688 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3333 -DE/DX = 0.0 ! ! A8 A(1,2,17) 106.8835 -DE/DX = 0.0 ! ! A9 A(1,2,18) 108.3883 -DE/DX = 0.0 ! ! A10 A(3,2,17) 109.6646 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.4669 -DE/DX = 0.0 ! ! A12 A(17,2,18) 106.7435 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.3333 -DE/DX = 0.0 ! ! A14 A(2,3,15) 109.6646 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.4669 -DE/DX = 0.0 ! ! A16 A(4,3,15) 106.8835 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.3883 -DE/DX = 0.0 ! ! A18 A(15,3,16) 106.7435 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.7407 -DE/DX = 0.0 ! ! A20 A(3,4,9) 109.5512 -DE/DX = 0.0 ! ! A21 A(3,4,13) 105.6125 -DE/DX = 0.0 ! ! A22 A(5,4,9) 110.1342 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.5688 -DE/DX = 0.0 ! ! A24 A(9,4,13) 109.092 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.2825 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.2108 -DE/DX = 0.0 ! ! A27 A(4,5,8) 111.239 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.6649 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.8523 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.4559 -DE/DX = 0.0 ! ! A31 A(4,9,10) 110.6243 -DE/DX = 0.0 ! ! A32 A(4,9,11) 110.4081 -DE/DX = 0.0 ! ! A33 A(4,9,12) 111.33 -DE/DX = 0.0 ! ! A34 A(10,9,11) 108.1881 -DE/DX = 0.0 ! ! A35 A(10,9,12) 107.7471 -DE/DX = 0.0 ! ! A36 A(11,9,12) 108.4346 -DE/DX = 0.0 ! ! A37 A(4,13,14) 107.13 -DE/DX = 0.0 ! ! A38 A(1,19,20) 110.6243 -DE/DX = 0.0 ! ! A39 A(1,19,21) 111.33 -DE/DX = 0.0 ! ! A40 A(1,19,22) 110.4081 -DE/DX = 0.0 ! ! A41 A(20,19,21) 107.7471 -DE/DX = 0.0 ! ! A42 A(20,19,22) 108.1881 -DE/DX = 0.0 ! ! A43 A(21,19,22) 108.4346 -DE/DX = 0.0 ! ! A44 A(1,23,24) 110.2825 -DE/DX = 0.0 ! ! A45 A(1,23,25) 111.239 -DE/DX = 0.0 ! ! A46 A(1,23,26) 111.2108 -DE/DX = 0.0 ! ! A47 A(24,23,25) 107.8523 -DE/DX = 0.0 ! ! A48 A(24,23,26) 107.6649 -DE/DX = 0.0 ! ! A49 A(25,23,26) 108.4559 -DE/DX = 0.0 ! ! A50 A(1,27,28) 107.13 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -177.0282 -DE/DX = 0.0 ! ! D2 D(19,1,2,17) -54.8352 -DE/DX = 0.0 ! ! D3 D(19,1,2,18) 59.8832 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) 59.9527 -DE/DX = 0.0 ! ! D5 D(23,1,2,17) -177.8544 -DE/DX = 0.0 ! ! D6 D(23,1,2,18) -63.1359 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -59.6648 -DE/DX = 0.0 ! ! D8 D(27,1,2,17) 62.5282 -DE/DX = 0.0 ! ! D9 D(27,1,2,18) 177.2466 -DE/DX = 0.0 ! ! D10 D(2,1,19,20) 177.1734 -DE/DX = 0.0 ! ! D11 D(2,1,19,21) -63.0511 -DE/DX = 0.0 ! ! D12 D(2,1,19,22) 57.4459 -DE/DX = 0.0 ! ! D13 D(23,1,19,20) -58.2776 -DE/DX = 0.0 ! ! D14 D(23,1,19,21) 61.4979 -DE/DX = 0.0 ! ! D15 D(23,1,19,22) -178.0051 -DE/DX = 0.0 ! ! D16 D(27,1,19,20) 62.0141 -DE/DX = 0.0 ! ! D17 D(27,1,19,21) -178.2105 -DE/DX = 0.0 ! ! D18 D(27,1,19,22) -57.7134 -DE/DX = 0.0 ! ! D19 D(2,1,23,24) 177.9625 -DE/DX = 0.0 ! ! D20 D(2,1,23,25) -62.4152 -DE/DX = 0.0 ! ! D21 D(2,1,23,26) 58.5929 -DE/DX = 0.0 ! ! D22 D(19,1,23,24) 55.2692 -DE/DX = 0.0 ! ! D23 D(19,1,23,25) 174.8914 -DE/DX = 0.0 ! ! D24 D(19,1,23,26) -64.1005 -DE/DX = 0.0 ! ! D25 D(27,1,23,24) -64.7345 -DE/DX = 0.0 ! ! D26 D(27,1,23,25) 54.8877 -DE/DX = 0.0 ! ! D27 D(27,1,23,26) 175.8958 -DE/DX = 0.0 ! ! D28 D(2,1,27,28) 179.7953 -DE/DX = 0.0 ! ! D29 D(19,1,27,28) -62.5323 -DE/DX = 0.0 ! ! D30 D(23,1,27,28) 58.1065 -DE/DX = 0.0 ! ! D31 D(1,2,3,4) -180.0 -DE/DX = 0.0 ! ! D32 D(1,2,3,15) -59.3093 -DE/DX = 0.0 ! ! D33 D(1,2,3,16) 57.4853 -DE/DX = 0.0 ! ! D34 D(17,2,3,4) 59.3093 -DE/DX = 0.0 ! ! D35 D(17,2,3,15) 180.0 -DE/DX = 0.0 ! ! D36 D(17,2,3,16) -63.2054 -DE/DX = 0.0 ! ! D37 D(18,2,3,4) -57.4853 -DE/DX = 0.0 ! ! D38 D(18,2,3,15) 63.2054 -DE/DX = 0.0 ! ! D39 D(18,2,3,16) 180.0 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -59.9527 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) 177.0282 -DE/DX = 0.0 ! ! D42 D(2,3,4,13) 59.6648 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) 177.8544 -DE/DX = 0.0 ! ! D44 D(15,3,4,9) 54.8352 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) -62.5282 -DE/DX = 0.0 ! ! D46 D(16,3,4,5) 63.1359 -DE/DX = 0.0 ! ! D47 D(16,3,4,9) -59.8832 -DE/DX = 0.0 ! ! D48 D(16,3,4,13) -177.2466 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -177.9625 -DE/DX = 0.0 ! ! D50 D(3,4,5,7) -58.5929 -DE/DX = 0.0 ! ! D51 D(3,4,5,8) 62.4152 -DE/DX = 0.0 ! ! D52 D(9,4,5,6) -55.2692 -DE/DX = 0.0 ! ! D53 D(9,4,5,7) 64.1005 -DE/DX = 0.0 ! ! D54 D(9,4,5,8) -174.8914 -DE/DX = 0.0 ! ! D55 D(13,4,5,6) 64.7345 -DE/DX = 0.0 ! ! D56 D(13,4,5,7) -175.8958 -DE/DX = 0.0 ! ! D57 D(13,4,5,8) -54.8877 -DE/DX = 0.0 ! ! D58 D(3,4,9,10) -177.1734 -DE/DX = 0.0 ! ! D59 D(3,4,9,11) -57.4459 -DE/DX = 0.0 ! ! D60 D(3,4,9,12) 63.0511 -DE/DX = 0.0 ! ! D61 D(5,4,9,10) 58.2776 -DE/DX = 0.0 ! ! D62 D(5,4,9,11) 178.0051 -DE/DX = 0.0 ! ! D63 D(5,4,9,12) -61.4979 -DE/DX = 0.0 ! ! D64 D(13,4,9,10) -62.0141 -DE/DX = 0.0 ! ! D65 D(13,4,9,11) 57.7134 -DE/DX = 0.0 ! ! D66 D(13,4,9,12) 178.2105 -DE/DX = 0.0 ! ! D67 D(3,4,13,14) -179.7953 -DE/DX = 0.0 ! ! D68 D(5,4,13,14) -58.1065 -DE/DX = 0.0 ! ! D69 D(9,4,13,14) 62.5323 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000830 -0.054067 -0.060472 2 6 0 0.026931 -0.014402 1.480367 3 6 0 1.424995 0.014402 2.112966 4 6 0 1.451096 0.054067 3.653806 5 6 0 0.740653 1.289472 4.228290 6 1 0 0.814516 1.295949 5.323172 7 1 0 1.195183 2.215946 3.858764 8 1 0 -0.320772 1.294975 3.963743 9 6 0 2.906484 0.004658 4.144965 10 1 0 2.943821 -0.018632 5.241504 11 1 0 3.407061 -0.893343 3.766625 12 1 0 3.470325 0.882904 3.810047 13 8 0 0.766018 -1.142217 4.085139 14 1 0 0.766792 -1.137891 5.056489 15 1 0 1.986772 -0.877003 1.807647 16 1 0 1.978873 0.881278 1.735425 17 1 0 -0.534846 0.877003 1.785686 18 1 0 -0.526947 -0.881278 1.857908 19 6 0 -1.454558 -0.004658 -0.551632 20 1 0 -1.491895 0.018632 -1.648170 21 1 0 -2.018399 -0.882904 -0.216714 22 1 0 -1.955135 0.893343 -0.173292 23 6 0 0.711273 -1.289472 -0.634957 24 1 0 0.637410 -1.295949 -1.729839 25 1 0 1.772698 -1.294975 -0.370409 26 1 0 0.256743 -2.215946 -0.265431 27 8 0 0.685908 1.142217 -0.491805 28 1 0 0.685134 1.137891 -1.463155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541571 0.000000 3 C 2.599379 1.534794 0.000000 4 C 3.988838 2.599379 1.541571 0.000000 5 C 4.554769 3.124191 2.562952 1.536551 0.000000 6 H 5.609658 4.135754 3.510053 2.175842 1.097390 7 H 4.684000 3.463529 2.819117 2.186600 1.096130 8 H 4.256483 2.828873 2.848323 2.185277 1.093910 9 C 5.111945 3.923299 2.514741 1.536825 2.519626 10 H 6.064108 4.759665 3.477883 2.180435 2.755302 11 H 5.191673 4.174301 2.736270 2.176261 3.476715 12 H 5.281688 4.253178 2.796025 2.188302 2.791296 13 O 4.353812 2.933096 2.379386 1.444464 2.436031 14 H 5.286271 3.820768 3.228828 1.963811 2.564895 15 H 2.847993 2.166142 1.097003 2.135917 3.479360 16 H 2.830685 2.162724 1.095807 2.154765 2.813217 17 H 2.135917 1.097003 2.166142 2.847993 2.786278 18 H 2.154765 1.095807 2.162724 2.830685 3.455095 19 C 1.536825 2.514741 3.923299 5.111945 5.416769 20 H 2.180435 3.477883 4.759665 6.064108 6.413431 21 H 2.188302 2.796025 4.253178 5.281688 5.664773 22 H 2.176261 2.736270 4.174301 5.191673 5.176690 23 C 1.536551 2.562952 3.124191 4.554769 5.504816 24 H 2.175842 3.510053 4.135754 5.609658 6.495719 25 H 2.185277 2.848323 2.828873 4.256483 5.375177 26 H 2.186600 2.819117 3.463529 4.684000 5.719760 27 O 1.444464 2.379386 2.933096 4.353812 4.722709 28 H 1.963811 3.228828 3.820768 5.286271 5.693735 6 7 8 9 10 6 H 0.000000 7 H 1.770817 0.000000 8 H 1.771138 1.776887 0.000000 9 C 2.726158 2.810739 3.480366 0.000000 10 H 2.503744 3.156428 3.743769 1.097421 0.000000 11 H 3.733246 3.816879 4.327162 1.095502 1.776226 12 H 3.084392 2.637355 3.816522 1.096085 1.771734 13 O 2.734910 3.393035 2.671284 2.429094 2.709696 14 H 2.448872 3.586960 2.880230 2.591250 2.454878 15 H 4.295907 3.794737 3.832884 2.662001 3.666621 16 H 3.794681 2.627560 3.228763 2.726684 3.746138 17 H 3.809213 3.013871 2.228107 4.262621 4.984573 18 H 4.306727 4.069638 3.035314 4.219474 4.923323 19 C 6.430677 5.603910 4.833542 6.409119 7.273675 20 H 7.453233 6.509601 5.873172 7.273675 8.194179 21 H 6.592658 6.044791 5.010121 6.638259 7.427162 22 H 6.167996 5.285003 4.466263 6.562960 7.358769 23 C 6.495719 5.719760 5.375177 5.416769 6.413431 24 H 7.516267 6.623972 6.328339 6.430677 7.453233 25 H 6.328339 5.526843 5.465834 4.833542 5.873172 26 H 6.623972 6.126281 5.526843 5.603910 6.509601 27 O 5.818431 4.509957 4.570410 5.265419 6.270293 28 H 6.789401 5.453914 5.521571 6.137559 7.168798 11 12 13 14 15 11 H 0.000000 12 H 1.777903 0.000000 13 O 2.671797 3.389700 0.000000 14 H 2.948656 3.598099 0.971360 0.000000 15 H 2.419727 3.050870 2.597604 3.480141 0.000000 16 H 3.052011 2.555090 3.329670 4.071320 1.759782 17 H 4.753617 4.487702 3.325204 4.056132 3.071739 18 H 4.372616 4.785537 2.588514 3.459845 2.514225 19 C 6.562960 6.638259 5.265419 6.137559 4.262621 20 H 7.358769 7.427162 6.270293 7.168798 4.984573 21 H 6.730729 7.032707 5.130902 5.969001 4.487702 22 H 6.889727 6.730729 5.448156 6.235816 4.753617 23 C 5.176690 5.664773 4.722709 5.693735 2.786278 24 H 6.167996 6.592658 5.818431 6.789401 3.809213 25 H 4.466263 5.010121 4.570410 5.521571 2.228107 26 H 5.285003 6.044791 4.509957 5.453914 3.013871 27 O 5.448156 5.130902 5.116001 5.999083 3.325204 28 H 6.235816 5.969001 5.999083 6.905911 4.056132 16 17 18 19 20 16 H 0.000000 17 H 2.514225 0.000000 18 H 3.066063 1.759782 0.000000 19 C 4.219474 2.662001 2.726684 0.000000 20 H 4.923323 3.666621 3.746138 1.097421 0.000000 21 H 4.785537 3.050870 2.555090 1.096085 1.771734 22 H 4.372616 2.419727 3.052011 1.095502 1.776226 23 C 3.455095 3.479360 2.813217 2.519626 2.755302 24 H 4.306727 4.295907 3.794681 2.726158 2.503744 25 H 3.035314 3.832884 3.228763 3.480366 3.743769 26 H 4.069638 3.794737 2.627560 2.810739 3.156428 27 O 2.588514 2.597604 3.329670 2.429094 2.709696 28 H 3.459845 3.480141 4.071320 2.591250 2.454878 21 22 23 24 25 21 H 0.000000 22 H 1.777903 0.000000 23 C 2.791296 3.476715 0.000000 24 H 3.084392 3.733246 1.097390 0.000000 25 H 3.816522 4.327162 1.093910 1.771138 0.000000 26 H 2.637355 3.816879 1.096130 1.770817 1.776887 27 O 3.389700 2.671797 2.436031 2.734910 2.671284 28 H 3.598099 2.948656 2.564895 2.448872 2.880230 26 27 28 26 H 0.000000 27 O 3.393035 0.000000 28 H 3.586960 0.971360 0.000000 Stoichiometry C8H18O2 Framework group CI[X(C8H18O2)] Deg. of freedom 39 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725133 -0.054067 -1.857139 2 6 0 -0.699032 -0.014402 -0.316300 3 6 0 0.699032 0.014402 0.316300 4 6 0 0.725133 0.054067 1.857139 5 6 0 0.014690 1.289472 2.431624 6 1 0 0.088553 1.295949 3.526506 7 1 0 0.469220 2.215946 2.062098 8 1 0 -1.046735 1.294975 2.167076 9 6 0 2.180521 0.004658 2.348298 10 1 0 2.217858 -0.018632 3.444837 11 1 0 2.681098 -0.893343 1.969958 12 1 0 2.744362 0.882904 2.013381 13 8 0 0.040055 -1.142217 2.288472 14 1 0 0.040829 -1.137891 3.259822 15 1 0 1.260809 -0.877003 0.010981 16 1 0 1.252910 0.881278 -0.061241 17 1 0 -1.260809 0.877003 -0.010981 18 1 0 -1.252910 -0.881278 0.061241 19 6 0 -2.180521 -0.004658 -2.348298 20 1 0 -2.217858 0.018632 -3.444837 21 1 0 -2.744362 -0.882904 -2.013381 22 1 0 -2.681098 0.893343 -1.969958 23 6 0 -0.014690 -1.289472 -2.431624 24 1 0 -0.088553 -1.295949 -3.526506 25 1 0 1.046735 -1.294975 -2.167076 26 1 0 -0.469220 -2.215946 -2.062098 27 8 0 -0.040055 1.142217 -2.288472 28 1 0 -0.040829 1.137891 -3.259822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3211338 0.6219006 0.6153358 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.13693 -19.13693 -10.23747 -10.23746 -10.17244 Alpha occ. eigenvalues -- -10.17223 -10.16991 -10.16991 -10.16965 -10.16965 Alpha occ. eigenvalues -- -1.00949 -1.00856 -0.79919 -0.77197 -0.71693 Alpha occ. eigenvalues -- -0.68630 -0.68387 -0.63754 -0.56236 -0.55440 Alpha occ. eigenvalues -- -0.48526 -0.47950 -0.46200 -0.44500 -0.42877 Alpha occ. eigenvalues -- -0.42022 -0.40810 -0.40651 -0.40015 -0.38759 Alpha occ. eigenvalues -- -0.37983 -0.35942 -0.35598 -0.35018 -0.34524 Alpha occ. eigenvalues -- -0.33429 -0.32027 -0.32022 -0.29881 -0.26350 Alpha occ. eigenvalues -- -0.26089 Alpha virt. eigenvalues -- 0.06857 0.07947 0.11179 0.12520 0.12859 Alpha virt. eigenvalues -- 0.13309 0.13874 0.15483 0.15830 0.16664 Alpha virt. eigenvalues -- 0.17178 0.18522 0.19088 0.19564 0.19697 Alpha virt. eigenvalues -- 0.20227 0.20942 0.23245 0.23615 0.23745 Alpha virt. eigenvalues -- 0.24483 0.24839 0.26418 0.26651 0.28127 Alpha virt. eigenvalues -- 0.30294 0.30587 0.49596 0.50205 0.53536 Alpha virt. eigenvalues -- 0.54286 0.54491 0.56263 0.58489 0.58526 Alpha virt. eigenvalues -- 0.59754 0.61615 0.62847 0.64220 0.67572 Alpha virt. eigenvalues -- 0.67666 0.69933 0.72459 0.72685 0.73001 Alpha virt. eigenvalues -- 0.75185 0.79969 0.82664 0.82714 0.83518 Alpha virt. eigenvalues -- 0.85842 0.87085 0.88004 0.89302 0.89798 Alpha virt. eigenvalues -- 0.90116 0.91147 0.91808 0.92092 0.93018 Alpha virt. eigenvalues -- 0.93203 0.93847 0.95296 0.95708 0.97495 Alpha virt. eigenvalues -- 0.98007 1.02150 1.03120 1.03512 1.04225 Alpha virt. eigenvalues -- 1.04820 1.06692 1.10204 1.15233 1.15418 Alpha virt. eigenvalues -- 1.21724 1.28360 1.37394 1.37879 1.40350 Alpha virt. eigenvalues -- 1.42065 1.43914 1.44348 1.56050 1.56438 Alpha virt. eigenvalues -- 1.57655 1.66448 1.68671 1.72195 1.73719 Alpha virt. eigenvalues -- 1.74420 1.75127 1.79225 1.84140 1.84207 Alpha virt. eigenvalues -- 1.88237 1.89586 1.89958 1.90414 1.92360 Alpha virt. eigenvalues -- 1.92980 1.93710 1.96517 1.99892 2.06546 Alpha virt. eigenvalues -- 2.09672 2.10751 2.14031 2.17045 2.19927 Alpha virt. eigenvalues -- 2.22421 2.22775 2.23237 2.23991 2.25393 Alpha virt. eigenvalues -- 2.26644 2.27554 2.29866 2.30899 2.33742 Alpha virt. eigenvalues -- 2.35889 2.44993 2.47368 2.47827 2.50498 Alpha virt. eigenvalues -- 2.59865 2.62248 2.63222 2.69690 2.71500 Alpha virt. eigenvalues -- 2.75609 2.82173 2.84977 2.92664 2.94688 Alpha virt. eigenvalues -- 3.75719 3.82284 4.15756 4.23357 4.30557 Alpha virt. eigenvalues -- 4.30913 4.33437 4.50578 4.61081 4.71078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.593571 0.383048 -0.026258 0.003145 0.000093 -0.000000 2 C 0.383048 5.093303 0.364118 -0.026258 -0.008819 0.000131 3 C -0.026258 0.364118 5.093303 0.383048 -0.061289 0.005308 4 C 0.003145 -0.026258 0.383048 4.593571 0.374924 -0.026152 5 C 0.000093 -0.008819 -0.061289 0.374924 5.218263 0.361791 6 H -0.000000 0.000131 0.005308 -0.026152 0.361791 0.574708 7 H -0.000020 0.000295 -0.002283 -0.022577 0.348538 -0.028038 8 H -0.000045 0.001935 -0.007743 -0.025656 0.363306 -0.030413 9 C -0.000068 0.004694 -0.064831 0.381583 -0.076238 -0.007256 10 H 0.000001 -0.000145 0.005199 -0.024651 -0.006132 0.004575 11 H -0.000002 -0.000024 -0.007355 -0.025772 0.006239 -0.000046 12 H -0.000006 -0.000120 -0.001580 -0.023877 0.000044 0.000163 13 O 0.000120 -0.001185 -0.062807 0.230401 -0.052473 -0.001651 14 H 0.000004 0.000072 0.008124 -0.021624 -0.004780 0.004470 15 H -0.005942 -0.038855 0.357734 -0.031053 0.006619 -0.000176 16 H -0.006006 -0.038658 0.363611 -0.033264 -0.003215 -0.000058 17 H -0.031053 0.357734 -0.038855 -0.005942 0.003430 -0.000087 18 H -0.033264 0.363611 -0.038658 -0.006006 -0.000374 -0.000041 19 C 0.381583 -0.064831 0.004694 -0.000068 -0.000004 -0.000000 20 H -0.024651 0.005199 -0.000145 0.000001 0.000000 0.000000 21 H -0.023877 -0.001580 -0.000120 -0.000006 0.000000 -0.000000 22 H -0.025772 -0.007355 -0.000024 -0.000002 -0.000004 0.000000 23 C 0.374924 -0.061289 -0.008819 0.000093 -0.000003 0.000000 24 H -0.026152 0.005308 0.000131 -0.000000 0.000000 -0.000000 25 H -0.025656 -0.007743 0.001935 -0.000045 -0.000001 -0.000000 26 H -0.022577 -0.002283 0.000295 -0.000020 0.000000 -0.000000 27 O 0.230401 -0.062807 -0.001185 0.000120 -0.000002 -0.000000 28 H -0.021624 0.008124 0.000072 0.000004 0.000000 0.000000 7 8 9 10 11 12 1 C -0.000020 -0.000045 -0.000068 0.000001 -0.000002 -0.000006 2 C 0.000295 0.001935 0.004694 -0.000145 -0.000024 -0.000120 3 C -0.002283 -0.007743 -0.064831 0.005199 -0.007355 -0.001580 4 C -0.022577 -0.025656 0.381583 -0.024651 -0.025772 -0.023877 5 C 0.348538 0.363306 -0.076238 -0.006132 0.006239 0.000044 6 H -0.028038 -0.030413 -0.007256 0.004575 -0.000046 0.000163 7 H 0.575908 -0.026590 0.000564 0.000124 -0.000131 0.000228 8 H -0.026590 0.559330 0.005963 -0.000083 -0.000196 -0.000112 9 C 0.000564 0.005963 5.213275 0.359031 0.361720 0.347766 10 H 0.000124 -0.000083 0.359031 0.575010 -0.029928 -0.027590 11 H -0.000131 -0.000196 0.361720 -0.029928 0.567315 -0.026773 12 H 0.000228 -0.000112 0.347766 -0.027590 -0.026773 0.578352 13 O 0.003664 0.001364 -0.050449 -0.001582 0.001379 0.003767 14 H -0.000129 -0.000437 -0.004366 0.004528 -0.000477 -0.000134 15 H -0.000126 -0.000071 -0.008328 -0.000043 0.006311 0.000268 16 H 0.001882 0.000188 -0.001813 -0.000051 0.000088 0.002437 17 H 0.000159 0.003236 0.000025 0.000002 0.000004 -0.000001 18 H 0.000028 0.000887 0.000345 -0.000001 -0.000000 -0.000011 19 C 0.000000 0.000008 0.000001 -0.000000 0.000000 -0.000000 20 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 -0.000006 0.000000 -0.000000 0.000000 0.000000 23 C 0.000000 -0.000001 -0.000004 0.000000 -0.000004 0.000000 24 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000000 -0.000000 0.000008 -0.000000 -0.000006 0.000000 26 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 27 O 0.000001 -0.000005 -0.000001 0.000000 0.000000 -0.000001 28 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000120 0.000004 -0.005942 -0.006006 -0.031053 -0.033264 2 C -0.001185 0.000072 -0.038855 -0.038658 0.357734 0.363611 3 C -0.062807 0.008124 0.357734 0.363611 -0.038855 -0.038658 4 C 0.230401 -0.021624 -0.031053 -0.033264 -0.005942 -0.006006 5 C -0.052473 -0.004780 0.006619 -0.003215 0.003430 -0.000374 6 H -0.001651 0.004470 -0.000176 -0.000058 -0.000087 -0.000041 7 H 0.003664 -0.000129 -0.000126 0.001882 0.000159 0.000028 8 H 0.001364 -0.000437 -0.000071 0.000188 0.003236 0.000887 9 C -0.050449 -0.004366 -0.008328 -0.001813 0.000025 0.000345 10 H -0.001582 0.004528 -0.000043 -0.000051 0.000002 -0.000001 11 H 0.001379 -0.000477 0.006311 0.000088 0.000004 -0.000000 12 H 0.003767 -0.000134 0.000268 0.002437 -0.000001 -0.000011 13 O 8.355336 0.231140 0.000730 0.003239 -0.000237 0.010445 14 H 0.231140 0.382225 -0.000238 -0.000268 -0.000054 -0.000404 15 H 0.000730 -0.000238 0.604891 -0.034204 0.005603 -0.004233 16 H 0.003239 -0.000268 -0.034204 0.591515 -0.004233 0.005658 17 H -0.000237 -0.000054 0.005603 -0.004233 0.604891 -0.034204 18 H 0.010445 -0.000404 -0.004233 0.005658 -0.034204 0.591515 19 C -0.000001 -0.000000 0.000025 0.000345 -0.008328 -0.001813 20 H 0.000000 0.000000 0.000002 -0.000001 -0.000043 -0.000051 21 H -0.000001 -0.000000 -0.000001 -0.000011 0.000268 0.002437 22 H 0.000000 -0.000000 0.000004 -0.000000 0.006311 0.000088 23 C -0.000002 0.000000 0.003430 -0.000374 0.006619 -0.003215 24 H -0.000000 0.000000 -0.000087 -0.000041 -0.000176 -0.000058 25 H -0.000005 -0.000000 0.003236 0.000887 -0.000071 0.000188 26 H 0.000001 -0.000000 0.000159 0.000028 -0.000126 0.001882 27 O -0.000001 0.000000 -0.000237 0.010445 0.000730 0.003239 28 H 0.000000 -0.000000 -0.000054 -0.000404 -0.000238 -0.000268 19 20 21 22 23 24 1 C 0.381583 -0.024651 -0.023877 -0.025772 0.374924 -0.026152 2 C -0.064831 0.005199 -0.001580 -0.007355 -0.061289 0.005308 3 C 0.004694 -0.000145 -0.000120 -0.000024 -0.008819 0.000131 4 C -0.000068 0.000001 -0.000006 -0.000002 0.000093 -0.000000 5 C -0.000004 0.000000 0.000000 -0.000004 -0.000003 0.000000 6 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 7 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 8 H 0.000008 -0.000000 0.000000 -0.000006 -0.000001 -0.000000 9 C 0.000001 -0.000000 -0.000000 0.000000 -0.000004 -0.000000 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 H 0.000000 -0.000000 0.000000 0.000000 -0.000004 0.000000 12 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 13 O -0.000001 0.000000 -0.000001 0.000000 -0.000002 -0.000000 14 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000025 0.000002 -0.000001 0.000004 0.003430 -0.000087 16 H 0.000345 -0.000001 -0.000011 -0.000000 -0.000374 -0.000041 17 H -0.008328 -0.000043 0.000268 0.006311 0.006619 -0.000176 18 H -0.001813 -0.000051 0.002437 0.000088 -0.003215 -0.000058 19 C 5.213275 0.359031 0.347766 0.361720 -0.076238 -0.007256 20 H 0.359031 0.575010 -0.027590 -0.029928 -0.006132 0.004575 21 H 0.347766 -0.027590 0.578352 -0.026773 0.000044 0.000163 22 H 0.361720 -0.029928 -0.026773 0.567315 0.006239 -0.000046 23 C -0.076238 -0.006132 0.000044 0.006239 5.218263 0.361791 24 H -0.007256 0.004575 0.000163 -0.000046 0.361791 0.574708 25 H 0.005963 -0.000083 -0.000112 -0.000196 0.363306 -0.030413 26 H 0.000564 0.000124 0.000228 -0.000131 0.348538 -0.028038 27 O -0.050449 -0.001582 0.003767 0.001379 -0.052473 -0.001651 28 H -0.004366 0.004528 -0.000134 -0.000477 -0.004780 0.004470 25 26 27 28 1 C -0.025656 -0.022577 0.230401 -0.021624 2 C -0.007743 -0.002283 -0.062807 0.008124 3 C 0.001935 0.000295 -0.001185 0.000072 4 C -0.000045 -0.000020 0.000120 0.000004 5 C -0.000001 0.000000 -0.000002 0.000000 6 H -0.000000 -0.000000 -0.000000 0.000000 7 H 0.000000 -0.000000 0.000001 -0.000000 8 H -0.000000 0.000000 -0.000005 -0.000000 9 C 0.000008 0.000000 -0.000001 -0.000000 10 H -0.000000 -0.000000 0.000000 0.000000 11 H -0.000006 0.000000 0.000000 -0.000000 12 H 0.000000 0.000000 -0.000001 -0.000000 13 O -0.000005 0.000001 -0.000001 0.000000 14 H -0.000000 -0.000000 0.000000 -0.000000 15 H 0.003236 0.000159 -0.000237 -0.000054 16 H 0.000887 0.000028 0.010445 -0.000404 17 H -0.000071 -0.000126 0.000730 -0.000238 18 H 0.000188 0.001882 0.003239 -0.000268 19 C 0.005963 0.000564 -0.050449 -0.004366 20 H -0.000083 0.000124 -0.001582 0.004528 21 H -0.000112 0.000228 0.003767 -0.000134 22 H -0.000196 -0.000131 0.001379 -0.000477 23 C 0.363306 0.348538 -0.052473 -0.004780 24 H -0.030413 -0.028038 -0.001651 0.004470 25 H 0.559330 -0.026590 0.001364 -0.000437 26 H -0.026590 0.575908 0.003664 -0.000129 27 O 0.001364 0.003664 8.355336 0.231140 28 H -0.000437 -0.000129 0.231140 0.382225 Mulliken charges: 1 1 C 0.306084 2 C -0.265617 3 C -0.265617 4 C 0.306084 5 C -0.469911 6 H 0.142771 7 H 0.148501 8 H 0.155141 9 C -0.461621 10 H 0.141738 11 H 0.147659 12 H 0.147183 13 O -0.671192 14 H 0.402349 15 H 0.134636 16 H 0.142279 17 H 0.134636 18 H 0.142279 19 C -0.461621 20 H 0.141738 21 H 0.147183 22 H 0.147659 23 C -0.469911 24 H 0.142771 25 H 0.155141 26 H 0.148501 27 O -0.671192 28 H 0.402349 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.306084 2 C 0.011298 3 C 0.011298 4 C 0.306084 5 C -0.023498 9 C -0.025041 13 O -0.268843 19 C -0.025041 23 C -0.023498 27 O -0.268843 Electronic spatial extent (au): = 2101.6185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.9936 YY= -67.7141 ZZ= -49.0380 XY= 0.1563 XZ= 2.5606 YZ= 2.0130 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7451 YY= -7.4655 ZZ= 11.2106 XY= 0.1563 XZ= 2.5606 YZ= 2.0130 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -649.3305 YYYY= -371.5188 ZZZZ= -1443.3312 XXXY= 0.4731 XXXZ= -295.9167 YYYX= 5.9401 YYYZ= -52.4276 ZZZX= -272.4159 ZZZY= -123.4769 XXYY= -162.1488 XXZZ= -406.9581 YYZZ= -353.4594 XXYZ= -17.5444 YYXZ= -95.0728 ZZXY= 1.2166 N-N= 5.952591228410D+02 E-N=-2.275578932276D+03 KE= 4.617413632365D+02 Symmetry AG KE= 2.324295361451D+02 Symmetry AU KE= 2.293118270914D+02 B after Tr= -0.004988 0.022520 0.002094 Rot= 0.999994 -0.003310 -0.000735 0.000018 Ang= -0.39 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 C,4,B8,3,A7,2,D6,0 H,9,B9,4,A8,3,D7,0 H,9,B10,4,A9,3,D8,0 H,9,B11,4,A10,3,D9,0 O,4,B12,3,A11,2,D10,0 H,13,B13,4,A12,3,D11,0 H,3,B14,2,A13,1,D12,0 H,3,B15,2,A14,1,D13,0 H,2,B16,1,A15,3,D14,0 H,2,B17,1,A16,3,D15,0 C,1,B18,2,A17,3,D16,0 H,19,B19,1,A18,2,D17,0 H,19,B20,1,A19,2,D18,0 H,19,B21,1,A20,2,D19,0 C,1,B22,2,A21,3,D20,0 H,23,B23,1,A22,2,D21,0 H,23,B24,1,A23,2,D22,0 H,23,B25,1,A24,2,D23,0 O,1,B26,2,A25,3,D24,0 H,27,B27,1,A26,2,D25,0 Variables: B1=1.54157078 B2=1.53479431 B3=1.54157078 B4=1.53655109 B5=1.09738975 B6=1.0961296 B7=1.09391024 B8=1.53682549 B9=1.09742116 B10=1.09550157 B11=1.09608471 B12=1.44446371 B13=0.97136007 B14=1.09700331 B15=1.09580741 B16=1.09700331 B17=1.09580741 B18=1.53682549 B19=1.09742116 B20=1.09608471 B21=1.09550157 B22=1.53655109 B23=1.09738975 B24=1.09391024 B25=1.0961296 B26=1.44446371 B27=0.97136007 A1=115.333283 A2=115.333283 A3=112.74067068 A4=110.28250152 A5=111.21078189 A6=111.23898832 A7=109.55120288 A8=110.62426739 A9=110.40810352 A10=111.33001326 A11=105.61246516 A12=107.13004329 A13=109.66464336 A14=109.4669031 A15=106.88347361 A16=108.38832438 A17=109.55120288 A18=110.62426739 A19=111.33001326 A20=110.40810352 A21=112.74067068 A22=110.28250152 A23=111.23898832 A24=111.21078189 A25=105.61246516 A26=107.13004329 D1=180. D2=-59.95265863 D3=-177.96253474 D4=-58.59288572 D5=62.41523208 D6=177.02819795 D7=-177.17340624 D8=-57.44594122 D9=63.05112084 D10=59.66483173 D11=-179.79533929 D12=-59.30931099 D13=57.48528018 D14=122.1929901 D15=-123.08860713 D16=-177.02819795 D17=177.17340624 D18=-63.05112084 D19=57.44594122 D20=59.95265863 D21=177.96253474 D22=-62.41523208 D23=58.59288572 D24=-59.66483173 D25=179.79533929 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C8H18O2\BESSELMAN\24-Dec-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity\\C8H18O2 2,5-dimethylhexan-2,5-diol\\0,1\C,0.0008296095,-0.054066 7764,-0.0604724868\C,0.0269311962,-0.0144015248,1.4803668459\C,1.42499 47278,0.0144015244,2.1129664874\C,1.4510963145,0.054066776,3.653805820 2\C,0.7406529639,1.2894723588,4.2282904167\H,0.8145160333,1.2959487585 ,5.3231724012\H,1.1951833531,2.2159455698,3.8587642075\H,-0.3207724156 ,1.2949754116,3.9637426987\C,2.9064841992,0.0046579869,4.144965128\H,2 .9438209578,-0.0186321806,5.2415036498\H,3.4070610038,-0.8933427141,3. 7666249438\H,3.4703246066,0.8829038244,3.8100473103\O,0.7660177113,-1. 1422169655,4.0851385682\H,0.7667915444,-1.1378906348,5.0564886986\H,1. 9867719883,-0.8770034578,1.8076474288\H,1.9788730943,0.8812783214,1.73 54254284\H,-0.5348460643,0.8770034574,1.7856859045\H,-0.5269471703,-0. 8812783217,1.8579079049\C,-1.4545582751,-0.0046579873,-0.5516317947\H, -1.4918950338,0.0186321802,-1.6481703165\H,-2.0183986826,-0.8829038248 ,-0.2167139769\H,-1.9551350798,0.8933427137,-0.1732916105\C,0.71127296 01,-1.2894723592,-0.6349570833\H,0.6374098908,-1.2959487589,-1.7298390 679\H,1.7726983396,-1.2949754119,-0.3704093653\H,0.2567425709,-2.21594 55702,-0.2654308742\O,0.6859082127,1.1422169651,-0.4918052349\H,0.6851 343796,1.1378906345,-1.4631553652\\Version=ES64L-G16RevC.01\State=1-AG \HF=-466.143689\RMSD=1.282e-09\RMSF=1.105e-05\Dipole=0.,0.,0.\Quadrupo le=-2.7843745,-5.5504271,8.3348016,0.1162245,1.9037509,1.4966235\PG=CI [X(C8H18O2)]\\@ The archive entry for this job was punched. HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 28 minutes 23.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 31.1 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 15:58:07 2020. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/556335/Gau-14887.chk" ---------------------------------- C8H18O2 2,5-dimethylhexan-2,5-diol ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0008296095,-0.0540667764,-0.0604724868 C,0,0.0269311962,-0.0144015248,1.4803668459 C,0,1.4249947278,0.0144015244,2.1129664874 C,0,1.4510963145,0.054066776,3.6538058202 C,0,0.7406529639,1.2894723588,4.2282904167 H,0,0.8145160333,1.2959487585,5.3231724012 H,0,1.1951833531,2.2159455698,3.8587642075 H,0,-0.3207724156,1.2949754116,3.9637426987 C,0,2.9064841992,0.0046579869,4.144965128 H,0,2.9438209578,-0.0186321806,5.2415036498 H,0,3.4070610038,-0.8933427141,3.7666249438 H,0,3.4703246066,0.8829038244,3.8100473103 O,0,0.7660177113,-1.1422169655,4.0851385682 H,0,0.7667915444,-1.1378906348,5.0564886986 H,0,1.9867719883,-0.8770034578,1.8076474288 H,0,1.9788730943,0.8812783214,1.7354254284 H,0,-0.5348460643,0.8770034574,1.7856859045 H,0,-0.5269471703,-0.8812783217,1.8579079049 C,0,-1.4545582751,-0.0046579873,-0.5516317947 H,0,-1.4918950338,0.0186321802,-1.6481703165 H,0,-2.0183986826,-0.8829038248,-0.2167139769 H,0,-1.9551350798,0.8933427137,-0.1732916105 C,0,0.7112729601,-1.2894723592,-0.6349570833 H,0,0.6374098908,-1.2959487589,-1.7298390679 H,0,1.7726983396,-1.2949754119,-0.3704093653 H,0,0.2567425709,-2.2159455702,-0.2654308742 O,0,0.6859082127,1.1422169651,-0.4918052349 H,0,0.6851343796,1.1378906345,-1.4631553652 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5416 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.5368 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.5366 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.4445 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5348 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.097 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.0958 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5416 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.097 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0958 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5366 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.5368 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.4445 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0974 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0961 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0939 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0961 calculate D2E/DX2 analytically ! ! R20 R(13,14) 0.9714 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0974 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0961 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0955 calculate D2E/DX2 analytically ! ! R24 R(23,24) 1.0974 calculate D2E/DX2 analytically ! ! R25 R(23,25) 1.0939 calculate D2E/DX2 analytically ! ! R26 R(23,26) 1.0961 calculate D2E/DX2 analytically ! ! R27 R(27,28) 0.9714 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 109.5512 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 112.7407 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 105.6125 calculate D2E/DX2 analytically ! ! A4 A(19,1,23) 110.1342 calculate D2E/DX2 analytically ! ! A5 A(19,1,27) 109.092 calculate D2E/DX2 analytically ! ! A6 A(23,1,27) 109.5688 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.3333 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 106.8835 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 108.3883 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 109.6646 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 109.4669 calculate D2E/DX2 analytically ! ! A12 A(17,2,18) 106.7435 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.3333 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 109.6646 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 109.4669 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 106.8835 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 108.3883 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 106.7435 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.7407 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 109.5512 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 105.6125 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 110.1342 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 109.5688 calculate D2E/DX2 analytically ! ! A24 A(9,4,13) 109.092 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.2825 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 111.2108 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 111.239 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 107.6649 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 107.8523 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 108.4559 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 110.6243 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 110.4081 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 111.33 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 108.1881 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 107.7471 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 108.4346 calculate D2E/DX2 analytically ! ! A37 A(4,13,14) 107.13 calculate D2E/DX2 analytically ! ! A38 A(1,19,20) 110.6243 calculate D2E/DX2 analytically ! ! A39 A(1,19,21) 111.33 calculate D2E/DX2 analytically ! ! A40 A(1,19,22) 110.4081 calculate D2E/DX2 analytically ! ! A41 A(20,19,21) 107.7471 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 108.1881 calculate D2E/DX2 analytically ! ! A43 A(21,19,22) 108.4346 calculate D2E/DX2 analytically ! ! A44 A(1,23,24) 110.2825 calculate D2E/DX2 analytically ! ! A45 A(1,23,25) 111.239 calculate D2E/DX2 analytically ! ! A46 A(1,23,26) 111.2108 calculate D2E/DX2 analytically ! ! A47 A(24,23,25) 107.8523 calculate D2E/DX2 analytically ! ! A48 A(24,23,26) 107.6649 calculate D2E/DX2 analytically ! ! A49 A(25,23,26) 108.4559 calculate D2E/DX2 analytically ! ! A50 A(1,27,28) 107.13 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) -177.0282 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,17) -54.8352 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,18) 59.8832 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,3) 59.9527 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,17) -177.8544 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,18) -63.1359 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,3) -59.6648 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,17) 62.5282 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,18) 177.2466 calculate D2E/DX2 analytically ! ! D10 D(2,1,19,20) 177.1734 calculate D2E/DX2 analytically ! ! D11 D(2,1,19,21) -63.0511 calculate D2E/DX2 analytically ! ! D12 D(2,1,19,22) 57.4459 calculate D2E/DX2 analytically ! ! D13 D(23,1,19,20) -58.2776 calculate D2E/DX2 analytically ! ! D14 D(23,1,19,21) 61.4979 calculate D2E/DX2 analytically ! ! D15 D(23,1,19,22) -178.0051 calculate D2E/DX2 analytically ! ! D16 D(27,1,19,20) 62.0141 calculate D2E/DX2 analytically ! ! D17 D(27,1,19,21) -178.2105 calculate D2E/DX2 analytically ! ! D18 D(27,1,19,22) -57.7134 calculate D2E/DX2 analytically ! ! D19 D(2,1,23,24) 177.9625 calculate D2E/DX2 analytically ! ! D20 D(2,1,23,25) -62.4152 calculate D2E/DX2 analytically ! ! D21 D(2,1,23,26) 58.5929 calculate D2E/DX2 analytically ! ! D22 D(19,1,23,24) 55.2692 calculate D2E/DX2 analytically ! ! D23 D(19,1,23,25) 174.8914 calculate D2E/DX2 analytically ! ! D24 D(19,1,23,26) -64.1005 calculate D2E/DX2 analytically ! ! D25 D(27,1,23,24) -64.7345 calculate D2E/DX2 analytically ! ! D26 D(27,1,23,25) 54.8877 calculate D2E/DX2 analytically ! ! D27 D(27,1,23,26) 175.8958 calculate D2E/DX2 analytically ! ! D28 D(2,1,27,28) 179.7953 calculate D2E/DX2 analytically ! ! D29 D(19,1,27,28) -62.5323 calculate D2E/DX2 analytically ! ! D30 D(23,1,27,28) 58.1065 calculate D2E/DX2 analytically ! ! D31 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D32 D(1,2,3,15) -59.3093 calculate D2E/DX2 analytically ! ! D33 D(1,2,3,16) 57.4853 calculate D2E/DX2 analytically ! ! D34 D(17,2,3,4) 59.3093 calculate D2E/DX2 analytically ! ! D35 D(17,2,3,15) 180.0 calculate D2E/DX2 analytically ! ! D36 D(17,2,3,16) -63.2054 calculate D2E/DX2 analytically ! ! D37 D(18,2,3,4) -57.4853 calculate D2E/DX2 analytically ! ! D38 D(18,2,3,15) 63.2054 calculate D2E/DX2 analytically ! ! D39 D(18,2,3,16) 180.0 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,5) -59.9527 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,9) 177.0282 calculate D2E/DX2 analytically ! ! D42 D(2,3,4,13) 59.6648 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,5) 177.8544 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,9) 54.8352 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,13) -62.5282 calculate D2E/DX2 analytically ! ! D46 D(16,3,4,5) 63.1359 calculate D2E/DX2 analytically ! ! D47 D(16,3,4,9) -59.8832 calculate D2E/DX2 analytically ! ! D48 D(16,3,4,13) -177.2466 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) -177.9625 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,7) -58.5929 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,8) 62.4152 calculate D2E/DX2 analytically ! ! D52 D(9,4,5,6) -55.2692 calculate D2E/DX2 analytically ! ! D53 D(9,4,5,7) 64.1005 calculate D2E/DX2 analytically ! ! D54 D(9,4,5,8) -174.8914 calculate D2E/DX2 analytically ! ! D55 D(13,4,5,6) 64.7345 calculate D2E/DX2 analytically ! ! D56 D(13,4,5,7) -175.8958 calculate D2E/DX2 analytically ! ! D57 D(13,4,5,8) -54.8877 calculate D2E/DX2 analytically ! ! D58 D(3,4,9,10) -177.1734 calculate D2E/DX2 analytically ! ! D59 D(3,4,9,11) -57.4459 calculate D2E/DX2 analytically ! ! D60 D(3,4,9,12) 63.0511 calculate D2E/DX2 analytically ! ! D61 D(5,4,9,10) 58.2776 calculate D2E/DX2 analytically ! ! D62 D(5,4,9,11) 178.0051 calculate D2E/DX2 analytically ! ! D63 D(5,4,9,12) -61.4979 calculate D2E/DX2 analytically ! ! D64 D(13,4,9,10) -62.0141 calculate D2E/DX2 analytically ! ! D65 D(13,4,9,11) 57.7134 calculate D2E/DX2 analytically ! ! D66 D(13,4,9,12) 178.2105 calculate D2E/DX2 analytically ! ! D67 D(3,4,13,14) -179.7953 calculate D2E/DX2 analytically ! ! D68 D(5,4,13,14) -58.1065 calculate D2E/DX2 analytically ! ! D69 D(9,4,13,14) 62.5323 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.000830 -0.054067 -0.060472 2 6 0 0.026931 -0.014402 1.480367 3 6 0 1.424995 0.014402 2.112966 4 6 0 1.451096 0.054067 3.653806 5 6 0 0.740653 1.289472 4.228290 6 1 0 0.814516 1.295949 5.323172 7 1 0 1.195183 2.215946 3.858764 8 1 0 -0.320772 1.294975 3.963743 9 6 0 2.906484 0.004658 4.144965 10 1 0 2.943821 -0.018632 5.241504 11 1 0 3.407061 -0.893343 3.766625 12 1 0 3.470325 0.882904 3.810047 13 8 0 0.766018 -1.142217 4.085139 14 1 0 0.766792 -1.137891 5.056489 15 1 0 1.986772 -0.877003 1.807647 16 1 0 1.978873 0.881278 1.735425 17 1 0 -0.534846 0.877003 1.785686 18 1 0 -0.526947 -0.881278 1.857908 19 6 0 -1.454558 -0.004658 -0.551632 20 1 0 -1.491895 0.018632 -1.648170 21 1 0 -2.018399 -0.882904 -0.216714 22 1 0 -1.955135 0.893343 -0.173292 23 6 0 0.711273 -1.289472 -0.634957 24 1 0 0.637410 -1.295949 -1.729839 25 1 0 1.772698 -1.294975 -0.370409 26 1 0 0.256743 -2.215946 -0.265431 27 8 0 0.685908 1.142217 -0.491805 28 1 0 0.685134 1.137891 -1.463155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541571 0.000000 3 C 2.599379 1.534794 0.000000 4 C 3.988838 2.599379 1.541571 0.000000 5 C 4.554769 3.124191 2.562952 1.536551 0.000000 6 H 5.609658 4.135754 3.510053 2.175842 1.097390 7 H 4.684000 3.463529 2.819117 2.186600 1.096130 8 H 4.256483 2.828873 2.848323 2.185277 1.093910 9 C 5.111945 3.923299 2.514741 1.536825 2.519626 10 H 6.064108 4.759665 3.477883 2.180435 2.755302 11 H 5.191673 4.174301 2.736270 2.176261 3.476715 12 H 5.281688 4.253178 2.796025 2.188302 2.791296 13 O 4.353812 2.933096 2.379386 1.444464 2.436031 14 H 5.286271 3.820768 3.228828 1.963811 2.564895 15 H 2.847993 2.166142 1.097003 2.135917 3.479360 16 H 2.830685 2.162724 1.095807 2.154765 2.813217 17 H 2.135917 1.097003 2.166142 2.847993 2.786278 18 H 2.154765 1.095807 2.162724 2.830685 3.455095 19 C 1.536825 2.514741 3.923299 5.111945 5.416769 20 H 2.180435 3.477883 4.759665 6.064108 6.413431 21 H 2.188302 2.796025 4.253178 5.281688 5.664773 22 H 2.176261 2.736270 4.174301 5.191673 5.176690 23 C 1.536551 2.562952 3.124191 4.554769 5.504816 24 H 2.175842 3.510053 4.135754 5.609658 6.495719 25 H 2.185277 2.848323 2.828873 4.256483 5.375177 26 H 2.186600 2.819117 3.463529 4.684000 5.719760 27 O 1.444464 2.379386 2.933096 4.353812 4.722709 28 H 1.963811 3.228828 3.820768 5.286271 5.693735 6 7 8 9 10 6 H 0.000000 7 H 1.770817 0.000000 8 H 1.771138 1.776887 0.000000 9 C 2.726158 2.810739 3.480366 0.000000 10 H 2.503744 3.156428 3.743769 1.097421 0.000000 11 H 3.733246 3.816879 4.327162 1.095502 1.776226 12 H 3.084392 2.637355 3.816522 1.096085 1.771734 13 O 2.734910 3.393035 2.671284 2.429094 2.709696 14 H 2.448872 3.586960 2.880230 2.591250 2.454878 15 H 4.295907 3.794737 3.832884 2.662001 3.666621 16 H 3.794681 2.627560 3.228763 2.726684 3.746138 17 H 3.809213 3.013871 2.228107 4.262621 4.984573 18 H 4.306727 4.069638 3.035314 4.219474 4.923323 19 C 6.430677 5.603910 4.833542 6.409119 7.273675 20 H 7.453233 6.509601 5.873172 7.273675 8.194179 21 H 6.592658 6.044791 5.010121 6.638259 7.427162 22 H 6.167996 5.285003 4.466263 6.562960 7.358769 23 C 6.495719 5.719760 5.375177 5.416769 6.413431 24 H 7.516267 6.623972 6.328339 6.430677 7.453233 25 H 6.328339 5.526843 5.465834 4.833542 5.873172 26 H 6.623972 6.126281 5.526843 5.603910 6.509601 27 O 5.818431 4.509957 4.570410 5.265419 6.270293 28 H 6.789401 5.453914 5.521571 6.137559 7.168798 11 12 13 14 15 11 H 0.000000 12 H 1.777903 0.000000 13 O 2.671797 3.389700 0.000000 14 H 2.948656 3.598099 0.971360 0.000000 15 H 2.419727 3.050870 2.597604 3.480141 0.000000 16 H 3.052011 2.555090 3.329670 4.071320 1.759782 17 H 4.753617 4.487702 3.325204 4.056132 3.071739 18 H 4.372616 4.785537 2.588514 3.459845 2.514225 19 C 6.562960 6.638259 5.265419 6.137559 4.262621 20 H 7.358769 7.427162 6.270293 7.168798 4.984573 21 H 6.730729 7.032707 5.130902 5.969001 4.487702 22 H 6.889727 6.730729 5.448156 6.235816 4.753617 23 C 5.176690 5.664773 4.722709 5.693735 2.786278 24 H 6.167996 6.592658 5.818431 6.789401 3.809213 25 H 4.466263 5.010121 4.570410 5.521571 2.228107 26 H 5.285003 6.044791 4.509957 5.453914 3.013871 27 O 5.448156 5.130902 5.116001 5.999083 3.325204 28 H 6.235816 5.969001 5.999083 6.905911 4.056132 16 17 18 19 20 16 H 0.000000 17 H 2.514225 0.000000 18 H 3.066063 1.759782 0.000000 19 C 4.219474 2.662001 2.726684 0.000000 20 H 4.923323 3.666621 3.746138 1.097421 0.000000 21 H 4.785537 3.050870 2.555090 1.096085 1.771734 22 H 4.372616 2.419727 3.052011 1.095502 1.776226 23 C 3.455095 3.479360 2.813217 2.519626 2.755302 24 H 4.306727 4.295907 3.794681 2.726158 2.503744 25 H 3.035314 3.832884 3.228763 3.480366 3.743769 26 H 4.069638 3.794737 2.627560 2.810739 3.156428 27 O 2.588514 2.597604 3.329670 2.429094 2.709696 28 H 3.459845 3.480141 4.071320 2.591250 2.454878 21 22 23 24 25 21 H 0.000000 22 H 1.777903 0.000000 23 C 2.791296 3.476715 0.000000 24 H 3.084392 3.733246 1.097390 0.000000 25 H 3.816522 4.327162 1.093910 1.771138 0.000000 26 H 2.637355 3.816879 1.096130 1.770817 1.776887 27 O 3.389700 2.671797 2.436031 2.734910 2.671284 28 H 3.598099 2.948656 2.564895 2.448872 2.880230 26 27 28 26 H 0.000000 27 O 3.393035 0.000000 28 H 3.586960 0.971360 0.000000 Stoichiometry C8H18O2 Framework group CI[X(C8H18O2)] Deg. of freedom 39 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725133 -0.054067 -1.857139 2 6 0 -0.699032 -0.014402 -0.316300 3 6 0 0.699032 0.014402 0.316300 4 6 0 0.725133 0.054067 1.857139 5 6 0 0.014690 1.289472 2.431624 6 1 0 0.088553 1.295949 3.526506 7 1 0 0.469220 2.215946 2.062098 8 1 0 -1.046735 1.294975 2.167076 9 6 0 2.180521 0.004658 2.348298 10 1 0 2.217858 -0.018632 3.444837 11 1 0 2.681098 -0.893343 1.969958 12 1 0 2.744362 0.882904 2.013381 13 8 0 0.040055 -1.142217 2.288472 14 1 0 0.040829 -1.137891 3.259822 15 1 0 1.260809 -0.877003 0.010981 16 1 0 1.252910 0.881278 -0.061241 17 1 0 -1.260809 0.877003 -0.010981 18 1 0 -1.252910 -0.881278 0.061241 19 6 0 -2.180521 -0.004658 -2.348298 20 1 0 -2.217858 0.018632 -3.444837 21 1 0 -2.744362 -0.882904 -2.013381 22 1 0 -2.681098 0.893343 -1.969958 23 6 0 -0.014690 -1.289472 -2.431624 24 1 0 -0.088553 -1.295949 -3.526506 25 1 0 1.046735 -1.294975 -2.167076 26 1 0 -0.469220 -2.215946 -2.062098 27 8 0 -0.040055 1.142217 -2.288472 28 1 0 -0.040829 1.137891 -3.259822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3211338 0.6219006 0.6153358 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of AG symmetry. There are 93 symmetry adapted cartesian basis functions of AU symmetry. There are 93 symmetry adapted basis functions of AG symmetry. There are 93 symmetry adapted basis functions of AU symmetry. 186 basis functions, 352 primitive gaussians, 186 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 595.2591228410 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 186 RedAO= T EigKep= 2.42D-03 NBF= 93 93 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 93 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/556335/Gau-14887.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=226893621. 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. Inv3: Mode=1 IEnd= 10024752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 468. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1754 705. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 468. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1540 211. Error on total polarization charges = 0.00902 SCF Done: E(RB3LYP) = -466.143689002 A.U. after 1 cycles NFock= 1 Conv=0.72D-09 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 186 NOA= 41 NOB= 41 NVA= 145 NVB= 145 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=226905136. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 1.32D-14 2.22D-09 XBig12= 5.69D+01 2.09D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.32D-14 2.22D-09 XBig12= 3.68D+00 2.17D-01. 45 vectors produced by pass 2 Test12= 1.32D-14 2.22D-09 XBig12= 5.36D-02 2.10D-02. 45 vectors produced by pass 3 Test12= 1.32D-14 2.22D-09 XBig12= 1.07D-03 4.03D-03. 45 vectors produced by pass 4 Test12= 1.32D-14 2.22D-09 XBig12= 3.43D-06 1.48D-04. 31 vectors produced by pass 5 Test12= 1.32D-14 2.22D-09 XBig12= 9.55D-09 9.35D-06. 9 vectors produced by pass 6 Test12= 1.32D-14 2.22D-09 XBig12= 1.82D-11 4.05D-07. 4 vectors produced by pass 7 Test12= 1.32D-14 2.22D-09 XBig12= 3.36D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 269 with 45 vectors. Isotropic polarizability for W= 0.000000 117.19 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 (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.13693 -19.13693 -10.23747 -10.23746 -10.17244 Alpha occ. eigenvalues -- -10.17223 -10.16991 -10.16991 -10.16965 -10.16965 Alpha occ. eigenvalues -- -1.00949 -1.00856 -0.79919 -0.77197 -0.71693 Alpha occ. eigenvalues -- -0.68630 -0.68387 -0.63754 -0.56236 -0.55440 Alpha occ. eigenvalues -- -0.48526 -0.47950 -0.46200 -0.44500 -0.42877 Alpha occ. eigenvalues -- -0.42022 -0.40810 -0.40651 -0.40015 -0.38759 Alpha occ. eigenvalues -- -0.37983 -0.35942 -0.35598 -0.35018 -0.34524 Alpha occ. eigenvalues -- -0.33429 -0.32027 -0.32022 -0.29881 -0.26350 Alpha occ. eigenvalues -- -0.26089 Alpha virt. eigenvalues -- 0.06857 0.07947 0.11179 0.12520 0.12859 Alpha virt. eigenvalues -- 0.13309 0.13874 0.15483 0.15830 0.16664 Alpha virt. eigenvalues -- 0.17178 0.18522 0.19088 0.19564 0.19697 Alpha virt. eigenvalues -- 0.20227 0.20942 0.23245 0.23615 0.23745 Alpha virt. eigenvalues -- 0.24483 0.24839 0.26418 0.26651 0.28127 Alpha virt. eigenvalues -- 0.30294 0.30587 0.49596 0.50205 0.53536 Alpha virt. eigenvalues -- 0.54286 0.54491 0.56264 0.58489 0.58526 Alpha virt. eigenvalues -- 0.59754 0.61615 0.62847 0.64220 0.67572 Alpha virt. eigenvalues -- 0.67666 0.69933 0.72459 0.72685 0.73001 Alpha virt. eigenvalues -- 0.75185 0.79969 0.82664 0.82714 0.83518 Alpha virt. eigenvalues -- 0.85842 0.87085 0.88004 0.89302 0.89798 Alpha virt. eigenvalues -- 0.90116 0.91147 0.91808 0.92092 0.93018 Alpha virt. eigenvalues -- 0.93203 0.93847 0.95296 0.95708 0.97495 Alpha virt. eigenvalues -- 0.98007 1.02150 1.03120 1.03512 1.04225 Alpha virt. eigenvalues -- 1.04820 1.06692 1.10204 1.15233 1.15418 Alpha virt. eigenvalues -- 1.21724 1.28360 1.37394 1.37879 1.40350 Alpha virt. eigenvalues -- 1.42065 1.43914 1.44348 1.56050 1.56438 Alpha virt. eigenvalues -- 1.57655 1.66448 1.68671 1.72195 1.73719 Alpha virt. eigenvalues -- 1.74420 1.75127 1.79225 1.84140 1.84207 Alpha virt. eigenvalues -- 1.88237 1.89586 1.89958 1.90414 1.92360 Alpha virt. eigenvalues -- 1.92980 1.93710 1.96517 1.99892 2.06546 Alpha virt. eigenvalues -- 2.09672 2.10751 2.14031 2.17045 2.19927 Alpha virt. eigenvalues -- 2.22421 2.22775 2.23237 2.23991 2.25393 Alpha virt. eigenvalues -- 2.26644 2.27554 2.29866 2.30899 2.33742 Alpha virt. eigenvalues -- 2.35889 2.44993 2.47368 2.47827 2.50498 Alpha virt. eigenvalues -- 2.59865 2.62248 2.63222 2.69690 2.71500 Alpha virt. eigenvalues -- 2.75609 2.82173 2.84977 2.92664 2.94688 Alpha virt. eigenvalues -- 3.75719 3.82284 4.15756 4.23357 4.30557 Alpha virt. eigenvalues -- 4.30913 4.33437 4.50578 4.61081 4.71078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.593571 0.383048 -0.026258 0.003145 0.000093 -0.000000 2 C 0.383048 5.093303 0.364118 -0.026258 -0.008819 0.000131 3 C -0.026258 0.364118 5.093303 0.383048 -0.061289 0.005308 4 C 0.003145 -0.026258 0.383048 4.593571 0.374924 -0.026152 5 C 0.000093 -0.008819 -0.061289 0.374924 5.218263 0.361791 6 H -0.000000 0.000131 0.005308 -0.026152 0.361791 0.574708 7 H -0.000020 0.000295 -0.002283 -0.022577 0.348538 -0.028038 8 H -0.000045 0.001935 -0.007743 -0.025656 0.363306 -0.030413 9 C -0.000068 0.004694 -0.064831 0.381583 -0.076238 -0.007256 10 H 0.000001 -0.000145 0.005199 -0.024651 -0.006132 0.004575 11 H -0.000002 -0.000024 -0.007355 -0.025772 0.006239 -0.000046 12 H -0.000006 -0.000120 -0.001580 -0.023877 0.000044 0.000163 13 O 0.000120 -0.001185 -0.062807 0.230401 -0.052473 -0.001651 14 H 0.000004 0.000072 0.008124 -0.021624 -0.004780 0.004470 15 H -0.005942 -0.038855 0.357734 -0.031053 0.006619 -0.000176 16 H -0.006006 -0.038658 0.363611 -0.033264 -0.003215 -0.000058 17 H -0.031053 0.357734 -0.038855 -0.005942 0.003430 -0.000087 18 H -0.033264 0.363611 -0.038658 -0.006006 -0.000374 -0.000041 19 C 0.381583 -0.064831 0.004694 -0.000068 -0.000004 -0.000000 20 H -0.024651 0.005199 -0.000145 0.000001 0.000000 0.000000 21 H -0.023877 -0.001580 -0.000120 -0.000006 0.000000 -0.000000 22 H -0.025772 -0.007355 -0.000024 -0.000002 -0.000004 0.000000 23 C 0.374924 -0.061289 -0.008819 0.000093 -0.000003 0.000000 24 H -0.026152 0.005308 0.000131 -0.000000 0.000000 -0.000000 25 H -0.025656 -0.007743 0.001935 -0.000045 -0.000001 -0.000000 26 H -0.022577 -0.002283 0.000295 -0.000020 0.000000 -0.000000 27 O 0.230401 -0.062807 -0.001185 0.000120 -0.000002 -0.000000 28 H -0.021624 0.008124 0.000072 0.000004 0.000000 0.000000 7 8 9 10 11 12 1 C -0.000020 -0.000045 -0.000068 0.000001 -0.000002 -0.000006 2 C 0.000295 0.001935 0.004694 -0.000145 -0.000024 -0.000120 3 C -0.002283 -0.007743 -0.064831 0.005199 -0.007355 -0.001580 4 C -0.022577 -0.025656 0.381583 -0.024651 -0.025772 -0.023877 5 C 0.348538 0.363306 -0.076238 -0.006132 0.006239 0.000044 6 H -0.028038 -0.030413 -0.007256 0.004575 -0.000046 0.000163 7 H 0.575908 -0.026590 0.000564 0.000124 -0.000131 0.000228 8 H -0.026590 0.559330 0.005963 -0.000083 -0.000196 -0.000112 9 C 0.000564 0.005963 5.213275 0.359031 0.361720 0.347766 10 H 0.000124 -0.000083 0.359031 0.575010 -0.029928 -0.027590 11 H -0.000131 -0.000196 0.361720 -0.029928 0.567315 -0.026773 12 H 0.000228 -0.000112 0.347766 -0.027590 -0.026773 0.578352 13 O 0.003664 0.001364 -0.050449 -0.001582 0.001379 0.003767 14 H -0.000129 -0.000437 -0.004366 0.004528 -0.000477 -0.000134 15 H -0.000126 -0.000071 -0.008328 -0.000043 0.006311 0.000268 16 H 0.001882 0.000188 -0.001813 -0.000051 0.000088 0.002437 17 H 0.000159 0.003236 0.000025 0.000002 0.000004 -0.000001 18 H 0.000028 0.000887 0.000345 -0.000001 -0.000000 -0.000011 19 C 0.000000 0.000008 0.000001 -0.000000 0.000000 -0.000000 20 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 -0.000006 0.000000 -0.000000 0.000000 0.000000 23 C 0.000000 -0.000001 -0.000004 0.000000 -0.000004 0.000000 24 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000000 -0.000000 0.000008 -0.000000 -0.000006 0.000000 26 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 27 O 0.000001 -0.000005 -0.000001 0.000000 0.000000 -0.000001 28 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000120 0.000004 -0.005942 -0.006006 -0.031053 -0.033264 2 C -0.001185 0.000072 -0.038855 -0.038658 0.357734 0.363611 3 C -0.062807 0.008124 0.357734 0.363611 -0.038855 -0.038658 4 C 0.230401 -0.021624 -0.031053 -0.033264 -0.005942 -0.006006 5 C -0.052473 -0.004780 0.006619 -0.003215 0.003430 -0.000374 6 H -0.001651 0.004470 -0.000176 -0.000058 -0.000087 -0.000041 7 H 0.003664 -0.000129 -0.000126 0.001882 0.000159 0.000028 8 H 0.001364 -0.000437 -0.000071 0.000188 0.003236 0.000887 9 C -0.050449 -0.004366 -0.008328 -0.001813 0.000025 0.000345 10 H -0.001582 0.004528 -0.000043 -0.000051 0.000002 -0.000001 11 H 0.001379 -0.000477 0.006311 0.000088 0.000004 -0.000000 12 H 0.003767 -0.000134 0.000268 0.002437 -0.000001 -0.000011 13 O 8.355336 0.231140 0.000730 0.003239 -0.000237 0.010445 14 H 0.231140 0.382225 -0.000238 -0.000268 -0.000054 -0.000404 15 H 0.000730 -0.000238 0.604891 -0.034204 0.005603 -0.004233 16 H 0.003239 -0.000268 -0.034204 0.591515 -0.004233 0.005658 17 H -0.000237 -0.000054 0.005603 -0.004233 0.604891 -0.034204 18 H 0.010445 -0.000404 -0.004233 0.005658 -0.034204 0.591515 19 C -0.000001 -0.000000 0.000025 0.000345 -0.008328 -0.001813 20 H 0.000000 0.000000 0.000002 -0.000001 -0.000043 -0.000051 21 H -0.000001 -0.000000 -0.000001 -0.000011 0.000268 0.002437 22 H 0.000000 -0.000000 0.000004 -0.000000 0.006311 0.000088 23 C -0.000002 0.000000 0.003430 -0.000374 0.006619 -0.003215 24 H -0.000000 0.000000 -0.000087 -0.000041 -0.000176 -0.000058 25 H -0.000005 -0.000000 0.003236 0.000887 -0.000071 0.000188 26 H 0.000001 -0.000000 0.000159 0.000028 -0.000126 0.001882 27 O -0.000001 0.000000 -0.000237 0.010445 0.000730 0.003239 28 H 0.000000 -0.000000 -0.000054 -0.000404 -0.000238 -0.000268 19 20 21 22 23 24 1 C 0.381583 -0.024651 -0.023877 -0.025772 0.374924 -0.026152 2 C -0.064831 0.005199 -0.001580 -0.007355 -0.061289 0.005308 3 C 0.004694 -0.000145 -0.000120 -0.000024 -0.008819 0.000131 4 C -0.000068 0.000001 -0.000006 -0.000002 0.000093 -0.000000 5 C -0.000004 0.000000 0.000000 -0.000004 -0.000003 0.000000 6 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 7 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 8 H 0.000008 -0.000000 0.000000 -0.000006 -0.000001 -0.000000 9 C 0.000001 -0.000000 -0.000000 0.000000 -0.000004 -0.000000 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 H 0.000000 -0.000000 0.000000 0.000000 -0.000004 0.000000 12 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 13 O -0.000001 0.000000 -0.000001 0.000000 -0.000002 -0.000000 14 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000025 0.000002 -0.000001 0.000004 0.003430 -0.000087 16 H 0.000345 -0.000001 -0.000011 -0.000000 -0.000374 -0.000041 17 H -0.008328 -0.000043 0.000268 0.006311 0.006619 -0.000176 18 H -0.001813 -0.000051 0.002437 0.000088 -0.003215 -0.000058 19 C 5.213275 0.359031 0.347766 0.361720 -0.076238 -0.007256 20 H 0.359031 0.575010 -0.027590 -0.029928 -0.006132 0.004575 21 H 0.347766 -0.027590 0.578352 -0.026773 0.000044 0.000163 22 H 0.361720 -0.029928 -0.026773 0.567315 0.006239 -0.000046 23 C -0.076238 -0.006132 0.000044 0.006239 5.218263 0.361791 24 H -0.007256 0.004575 0.000163 -0.000046 0.361791 0.574708 25 H 0.005963 -0.000083 -0.000112 -0.000196 0.363306 -0.030413 26 H 0.000564 0.000124 0.000228 -0.000131 0.348538 -0.028038 27 O -0.050449 -0.001582 0.003767 0.001379 -0.052473 -0.001651 28 H -0.004366 0.004528 -0.000134 -0.000477 -0.004780 0.004470 25 26 27 28 1 C -0.025656 -0.022577 0.230401 -0.021624 2 C -0.007743 -0.002283 -0.062807 0.008124 3 C 0.001935 0.000295 -0.001185 0.000072 4 C -0.000045 -0.000020 0.000120 0.000004 5 C -0.000001 0.000000 -0.000002 0.000000 6 H -0.000000 -0.000000 -0.000000 0.000000 7 H 0.000000 -0.000000 0.000001 -0.000000 8 H -0.000000 0.000000 -0.000005 -0.000000 9 C 0.000008 0.000000 -0.000001 -0.000000 10 H -0.000000 -0.000000 0.000000 0.000000 11 H -0.000006 0.000000 0.000000 -0.000000 12 H 0.000000 0.000000 -0.000001 -0.000000 13 O -0.000005 0.000001 -0.000001 0.000000 14 H -0.000000 -0.000000 0.000000 -0.000000 15 H 0.003236 0.000159 -0.000237 -0.000054 16 H 0.000887 0.000028 0.010445 -0.000404 17 H -0.000071 -0.000126 0.000730 -0.000238 18 H 0.000188 0.001882 0.003239 -0.000268 19 C 0.005963 0.000564 -0.050449 -0.004366 20 H -0.000083 0.000124 -0.001582 0.004528 21 H -0.000112 0.000228 0.003767 -0.000134 22 H -0.000196 -0.000131 0.001379 -0.000477 23 C 0.363306 0.348538 -0.052473 -0.004780 24 H -0.030413 -0.028038 -0.001651 0.004470 25 H 0.559330 -0.026590 0.001364 -0.000437 26 H -0.026590 0.575908 0.003664 -0.000129 27 O 0.001364 0.003664 8.355336 0.231140 28 H -0.000437 -0.000129 0.231140 0.382225 Mulliken charges: 1 1 C 0.306084 2 C -0.265617 3 C -0.265617 4 C 0.306084 5 C -0.469911 6 H 0.142771 7 H 0.148501 8 H 0.155141 9 C -0.461621 10 H 0.141737 11 H 0.147659 12 H 0.147183 13 O -0.671192 14 H 0.402349 15 H 0.134636 16 H 0.142279 17 H 0.134636 18 H 0.142279 19 C -0.461621 20 H 0.141737 21 H 0.147183 22 H 0.147659 23 C -0.469911 24 H 0.142771 25 H 0.155141 26 H 0.148501 27 O -0.671192 28 H 0.402349 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.306084 2 C 0.011298 3 C 0.011298 4 C 0.306084 5 C -0.023498 9 C -0.025041 13 O -0.268843 19 C -0.025041 23 C -0.023498 27 O -0.268843 APT charges: 1 1 C 0.674121 2 C 0.080991 3 C 0.080991 4 C 0.674121 5 C 0.009231 6 H -0.044677 7 H -0.021481 8 H -0.022520 9 C 0.024852 10 H -0.053149 11 H -0.034162 12 H -0.023470 13 O -0.788866 14 H 0.279313 15 H -0.055872 16 H -0.024311 17 H -0.055872 18 H -0.024311 19 C 0.024852 20 H -0.053149 21 H -0.023470 22 H -0.034162 23 C 0.009231 24 H -0.044677 25 H -0.022520 26 H -0.021481 27 O -0.788866 28 H 0.279313 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.674121 2 C 0.000808 3 C 0.000808 4 C 0.674121 5 C -0.079447 9 C -0.085929 13 O -0.509553 19 C -0.085929 23 C -0.079447 27 O -0.509553 Electronic spatial extent (au): = 2101.6185 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.9936 YY= -67.7141 ZZ= -49.0380 XY= 0.1563 XZ= 2.5606 YZ= 2.0130 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7451 YY= -7.4655 ZZ= 11.2106 XY= 0.1563 XZ= 2.5606 YZ= 2.0130 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -649.3305 YYYY= -371.5188 ZZZZ= -1443.3312 XXXY= 0.4731 XXXZ= -295.9167 YYYX= 5.9401 YYYZ= -52.4276 ZZZX= -272.4159 ZZZY= -123.4769 XXYY= -162.1488 XXZZ= -406.9581 YYZZ= -353.4594 XXYZ= -17.5444 YYXZ= -95.0728 ZZXY= 1.2166 N-N= 5.952591228410D+02 E-N=-2.275578930242D+03 KE= 4.617413624794D+02 Symmetry AG KE= 2.324295357721D+02 Symmetry AU KE= 2.293118267073D+02 Exact polarizability: 112.917 1.104 111.380 4.504 0.042 127.263 Approx polarizability: 118.833 4.242 124.304 0.035 -2.006 129.260 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.2041 -2.5365 -0.0004 0.0007 0.0010 15.0358 Low frequencies --- 26.9698 70.6094 122.6306 Diagonal vibrational polarizability: 142.0710502 52.2282056 33.7853872 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 AU AU AG Frequencies -- 26.9698 70.6094 122.6102 Red. masses -- 3.2860 3.1324 2.1008 Frc consts -- 0.0014 0.0092 0.0186 IR Inten -- 1.7839 5.1711 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.05 -0.01 2 6 0.00 0.10 -0.00 0.03 0.16 -0.00 0.00 0.15 -0.01 3 6 0.00 0.10 -0.00 0.03 0.16 -0.00 -0.00 -0.15 0.01 4 6 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.01 5 6 -0.13 -0.11 0.08 0.07 -0.01 0.11 -0.04 -0.04 -0.07 6 1 -0.11 -0.16 0.08 -0.01 -0.15 0.12 0.06 0.10 -0.08 7 1 -0.25 -0.04 0.12 0.17 -0.00 0.26 -0.15 -0.05 -0.22 8 1 -0.14 -0.22 0.10 0.09 0.11 0.04 -0.06 -0.16 0.03 9 6 0.00 0.12 -0.00 -0.01 -0.14 0.03 0.01 0.03 0.00 10 1 0.00 0.03 -0.00 -0.04 -0.23 0.03 0.01 0.02 0.00 11 1 0.10 0.21 -0.07 -0.07 -0.15 -0.03 0.06 0.06 -0.00 12 1 -0.09 0.21 0.08 0.06 -0.15 0.11 -0.04 0.06 0.01 13 8 0.12 -0.10 -0.08 -0.08 0.00 -0.13 0.04 -0.05 0.09 14 1 0.11 -0.15 -0.08 -0.07 -0.11 -0.13 -0.04 0.06 0.09 15 1 0.03 0.13 -0.05 0.05 0.20 -0.08 -0.22 -0.31 0.09 16 1 -0.02 0.13 0.05 0.01 0.21 0.08 0.22 -0.32 -0.05 17 1 0.03 0.13 -0.05 0.05 0.20 -0.08 0.22 0.31 -0.09 18 1 -0.02 0.13 0.05 0.01 0.21 0.08 -0.22 0.32 0.05 19 6 0.00 0.12 -0.00 -0.01 -0.14 0.03 -0.01 -0.03 -0.00 20 1 0.00 0.03 -0.00 -0.04 -0.23 0.03 -0.01 -0.02 -0.00 21 1 -0.09 0.21 0.08 0.06 -0.15 0.11 0.04 -0.06 -0.01 22 1 0.10 0.21 -0.07 -0.07 -0.15 -0.03 -0.06 -0.06 0.00 23 6 -0.13 -0.11 0.08 0.07 -0.01 0.11 0.04 0.04 0.07 24 1 -0.11 -0.16 0.08 -0.01 -0.15 0.12 -0.06 -0.10 0.08 25 1 -0.14 -0.22 0.10 0.09 0.11 0.04 0.06 0.16 -0.03 26 1 -0.25 -0.04 0.12 0.17 -0.00 0.26 0.15 0.05 0.22 27 8 0.12 -0.10 -0.08 -0.08 0.00 -0.13 -0.04 0.05 -0.09 28 1 0.11 -0.15 -0.08 -0.07 -0.11 -0.13 0.04 -0.06 -0.09 4 5 6 AU AG AU Frequencies -- 128.4754 217.7917 240.0723 Red. masses -- 2.9681 3.4573 1.0299 Frc consts -- 0.0289 0.0966 0.0350 IR Inten -- 3.2890 0.0000 1.0881 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 0.01 -0.00 -0.11 -0.00 0.00 -0.00 2 6 0.16 -0.03 -0.01 0.02 0.01 -0.07 0.00 -0.00 -0.00 3 6 0.16 -0.03 -0.01 -0.02 -0.01 0.07 0.00 -0.00 -0.00 4 6 0.02 -0.00 -0.00 -0.01 0.00 0.11 -0.00 0.00 -0.00 5 6 -0.06 0.00 -0.11 0.03 -0.02 0.19 -0.01 -0.01 0.01 6 1 -0.15 0.05 -0.10 -0.07 -0.18 0.20 -0.23 -0.17 0.02 7 1 -0.05 0.00 -0.11 0.14 0.00 0.38 0.15 -0.00 0.23 8 1 -0.04 -0.03 -0.19 0.05 0.11 0.10 0.04 0.13 -0.21 9 6 -0.05 0.02 0.19 0.02 0.01 0.04 -0.00 0.02 -0.00 10 1 -0.21 0.02 0.20 0.08 0.15 0.04 0.02 0.33 0.00 11 1 0.02 0.03 0.26 -0.03 -0.05 0.12 -0.09 -0.13 0.24 12 1 -0.02 0.03 0.28 0.04 -0.05 -0.10 0.07 -0.12 -0.26 13 8 -0.03 -0.00 -0.07 0.02 0.01 0.19 0.01 -0.01 0.00 14 1 -0.16 0.02 -0.07 0.13 0.03 0.19 0.05 -0.03 0.00 15 1 0.17 -0.03 0.03 -0.00 -0.00 0.09 0.01 -0.00 -0.00 16 1 0.18 -0.03 0.01 0.01 -0.01 0.11 -0.01 0.00 -0.00 17 1 0.17 -0.03 0.03 0.00 0.00 -0.09 0.01 -0.00 -0.00 18 1 0.18 -0.03 0.01 -0.01 0.01 -0.11 -0.01 0.00 -0.00 19 6 -0.05 0.02 0.19 -0.02 -0.01 -0.04 -0.00 0.02 -0.00 20 1 -0.21 0.02 0.20 -0.08 -0.15 -0.04 0.02 0.33 0.00 21 1 -0.02 0.03 0.28 -0.04 0.05 0.10 0.07 -0.12 -0.26 22 1 0.02 0.03 0.26 0.03 0.05 -0.12 -0.09 -0.13 0.24 23 6 -0.06 0.00 -0.11 -0.03 0.02 -0.19 -0.01 -0.01 0.01 24 1 -0.15 0.05 -0.10 0.07 0.18 -0.20 -0.23 -0.17 0.02 25 1 -0.04 -0.03 -0.19 -0.05 -0.11 -0.10 0.04 0.13 -0.21 26 1 -0.05 0.00 -0.11 -0.14 -0.00 -0.38 0.15 -0.00 0.23 27 8 -0.03 -0.00 -0.07 -0.02 -0.01 -0.19 0.01 -0.01 0.00 28 1 -0.16 0.02 -0.07 -0.13 -0.03 -0.19 0.05 -0.03 0.00 7 8 9 AG AG AU Frequencies -- 245.8679 262.1198 270.6094 Red. masses -- 1.1098 1.2775 1.0760 Frc consts -- 0.0395 0.0517 0.0464 IR Inten -- 0.0000 0.0000 0.8170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.03 -0.00 -0.01 -0.00 -0.00 -0.00 2 6 -0.00 0.01 0.01 0.01 -0.04 -0.01 -0.01 -0.04 -0.00 3 6 0.00 -0.01 -0.01 -0.01 0.04 0.01 -0.01 -0.04 -0.00 4 6 -0.00 -0.01 -0.02 -0.03 0.00 0.01 -0.00 -0.00 -0.00 5 6 -0.02 -0.01 -0.04 -0.04 -0.01 0.02 0.02 0.01 0.00 6 1 -0.19 -0.09 -0.03 0.23 0.15 -0.00 -0.21 -0.16 0.02 7 1 0.08 -0.01 0.09 -0.27 0.01 -0.23 0.22 -0.01 0.23 8 1 0.02 0.07 -0.20 -0.10 -0.21 0.28 0.07 0.19 -0.22 9 6 -0.00 0.00 -0.02 -0.01 -0.03 -0.07 -0.00 0.03 -0.00 10 1 0.03 0.36 -0.01 0.08 0.12 -0.07 -0.02 -0.23 -0.01 11 1 -0.12 -0.18 0.26 -0.10 -0.12 0.01 0.11 0.18 -0.20 12 1 0.09 -0.17 -0.33 0.04 -0.12 -0.24 -0.10 0.18 0.22 13 8 0.01 -0.02 -0.02 -0.03 0.01 0.03 0.00 -0.00 0.01 14 1 0.02 -0.03 -0.02 0.03 0.00 0.03 -0.03 0.02 0.01 15 1 -0.02 -0.03 -0.01 0.06 0.09 -0.03 -0.03 -0.06 0.02 16 1 0.02 -0.03 -0.02 -0.07 0.09 0.05 -0.00 -0.06 -0.03 17 1 0.02 0.03 0.01 -0.06 -0.09 0.03 -0.03 -0.06 0.02 18 1 -0.02 0.03 0.02 0.07 -0.09 -0.05 -0.00 -0.06 -0.03 19 6 0.00 -0.00 0.02 0.01 0.03 0.07 -0.00 0.03 -0.00 20 1 -0.03 -0.36 0.01 -0.08 -0.12 0.07 -0.02 -0.23 -0.01 21 1 -0.09 0.17 0.33 -0.04 0.12 0.24 -0.10 0.18 0.22 22 1 0.12 0.18 -0.26 0.10 0.12 -0.01 0.11 0.18 -0.20 23 6 0.02 0.01 0.04 0.04 0.01 -0.02 0.02 0.01 0.00 24 1 0.19 0.09 0.03 -0.23 -0.15 0.00 -0.21 -0.16 0.02 25 1 -0.02 -0.07 0.20 0.10 0.21 -0.28 0.07 0.19 -0.22 26 1 -0.08 0.01 -0.09 0.27 -0.01 0.23 0.22 -0.01 0.23 27 8 -0.01 0.02 0.02 0.03 -0.01 -0.03 0.00 -0.00 0.01 28 1 -0.02 0.03 0.02 -0.03 -0.00 -0.03 -0.03 0.02 0.01 10 11 12 AG AU AG Frequencies -- 283.6906 293.4263 300.1763 Red. masses -- 1.6596 1.0526 1.2202 Frc consts -- 0.0787 0.0534 0.0648 IR Inten -- 0.0000 302.1292 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 -0.01 0.00 -0.00 0.03 -0.00 0.01 2 6 -0.02 -0.02 0.00 -0.01 -0.00 -0.00 0.01 0.02 -0.00 3 6 0.02 0.02 -0.00 -0.01 -0.00 -0.00 -0.01 -0.02 0.00 4 6 0.04 -0.01 0.02 -0.01 0.00 -0.00 -0.03 0.00 -0.01 5 6 0.03 0.02 -0.04 0.00 0.02 -0.02 -0.02 0.01 -0.01 6 1 0.13 0.15 -0.05 0.00 0.03 -0.02 -0.09 -0.04 -0.01 7 1 -0.04 -0.00 -0.19 0.02 0.01 -0.04 0.03 0.01 0.05 8 1 0.01 -0.06 0.06 0.01 0.03 -0.02 -0.01 0.05 -0.07 9 6 -0.00 -0.03 0.14 -0.02 -0.01 0.02 -0.02 0.00 -0.06 10 1 -0.13 0.07 0.15 -0.05 -0.03 0.02 0.03 -0.08 -0.06 11 1 -0.01 -0.09 0.28 -0.00 0.01 0.01 -0.00 0.05 -0.16 12 1 0.09 -0.09 0.13 -0.01 0.01 0.07 -0.07 0.05 -0.01 13 8 0.05 -0.02 0.01 -0.01 0.01 0.00 -0.05 0.02 0.01 14 1 0.40 -0.21 0.01 0.61 -0.34 0.00 0.56 -0.31 0.01 15 1 0.06 0.06 -0.04 -0.01 -0.00 0.00 -0.04 -0.05 0.03 16 1 -0.04 0.07 0.02 -0.02 -0.00 -0.01 0.03 -0.05 -0.01 17 1 -0.06 -0.06 0.04 -0.01 -0.00 0.00 0.04 0.05 -0.03 18 1 0.04 -0.07 -0.02 -0.02 -0.00 -0.01 -0.03 0.05 0.01 19 6 0.00 0.03 -0.14 -0.02 -0.01 0.02 0.02 -0.00 0.06 20 1 0.13 -0.07 -0.15 -0.05 -0.03 0.02 -0.03 0.08 0.06 21 1 -0.09 0.09 -0.13 -0.01 0.01 0.07 0.07 -0.05 0.01 22 1 0.01 0.09 -0.28 -0.00 0.01 0.01 0.00 -0.05 0.16 23 6 -0.03 -0.02 0.04 0.00 0.02 -0.02 0.02 -0.01 0.01 24 1 -0.13 -0.15 0.05 0.00 0.03 -0.02 0.09 0.04 0.01 25 1 -0.01 0.06 -0.06 0.01 0.03 -0.02 0.01 -0.05 0.07 26 1 0.04 0.00 0.19 0.02 0.01 -0.04 -0.03 -0.01 -0.05 27 8 -0.05 0.02 -0.01 -0.01 0.01 0.00 0.05 -0.02 -0.01 28 1 -0.40 0.21 -0.01 0.61 -0.34 0.00 -0.56 0.31 -0.01 13 14 15 AG AU AU Frequencies -- 338.8536 351.1034 374.0964 Red. masses -- 2.0938 2.3668 2.8027 Frc consts -- 0.1416 0.1719 0.2311 IR Inten -- 0.0000 12.8972 33.9876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.01 0.00 0.01 0.03 0.03 -0.01 2 6 0.01 -0.06 -0.01 -0.02 0.11 0.01 0.13 -0.04 -0.02 3 6 -0.01 0.06 0.01 -0.02 0.11 0.01 0.13 -0.04 -0.02 4 6 -0.00 -0.03 0.01 0.01 0.00 0.01 0.03 0.03 -0.01 5 6 -0.06 -0.01 -0.11 -0.08 0.00 -0.11 -0.11 -0.07 0.05 6 1 -0.27 0.02 -0.10 -0.29 0.04 -0.09 -0.17 -0.21 0.05 7 1 0.03 -0.03 -0.06 -0.03 -0.00 -0.06 -0.25 0.06 0.20 8 1 -0.01 0.01 -0.31 -0.03 -0.03 -0.31 -0.10 -0.23 0.01 9 6 0.01 -0.08 -0.03 0.02 -0.11 -0.01 0.05 -0.03 -0.07 10 1 0.04 -0.24 -0.04 0.02 -0.24 -0.01 0.16 -0.11 -0.08 11 1 -0.03 -0.04 -0.17 -0.08 -0.12 -0.11 -0.00 -0.01 -0.19 12 1 0.03 -0.05 0.07 0.10 -0.13 0.08 0.04 -0.02 -0.07 13 8 0.04 -0.02 0.11 0.07 -0.01 0.10 -0.09 0.12 0.03 14 1 -0.03 0.13 0.11 0.03 0.12 0.10 0.16 0.03 0.03 15 1 0.14 0.20 -0.09 0.03 0.18 -0.12 0.12 -0.08 0.08 16 1 -0.14 0.20 0.11 -0.07 0.19 0.11 0.18 -0.08 -0.03 17 1 -0.14 -0.20 0.09 0.03 0.18 -0.12 0.12 -0.08 0.08 18 1 0.14 -0.20 -0.11 -0.07 0.19 0.11 0.18 -0.08 -0.03 19 6 -0.01 0.08 0.03 0.02 -0.11 -0.01 0.05 -0.03 -0.07 20 1 -0.04 0.24 0.04 0.02 -0.24 -0.01 0.16 -0.11 -0.08 21 1 -0.03 0.05 -0.07 0.10 -0.13 0.08 0.04 -0.02 -0.07 22 1 0.03 0.04 0.17 -0.08 -0.12 -0.11 -0.00 -0.01 -0.19 23 6 0.06 0.01 0.11 -0.08 0.00 -0.11 -0.11 -0.07 0.05 24 1 0.27 -0.02 0.10 -0.29 0.04 -0.09 -0.17 -0.21 0.05 25 1 0.01 -0.01 0.31 -0.03 -0.03 -0.31 -0.10 -0.23 0.01 26 1 -0.03 0.03 0.06 -0.03 -0.00 -0.06 -0.25 0.06 0.20 27 8 -0.04 0.02 -0.11 0.07 -0.01 0.10 -0.09 0.12 0.03 28 1 0.03 -0.13 -0.11 0.03 0.12 0.10 0.16 0.03 0.03 16 17 18 AG AU AG Frequencies -- 398.6635 436.6240 457.7640 Red. masses -- 2.2193 2.3640 3.3450 Frc consts -- 0.2078 0.2655 0.4130 IR Inten -- 0.0000 13.0263 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.02 0.01 0.10 -0.04 0.09 -0.07 -0.03 2 6 -0.02 0.02 0.03 -0.07 -0.07 -0.04 0.04 0.01 -0.04 3 6 0.02 -0.02 -0.03 -0.07 -0.07 -0.04 -0.04 -0.01 0.04 4 6 0.06 0.09 -0.02 0.01 0.10 -0.04 -0.09 0.07 0.03 5 6 -0.10 -0.02 0.04 -0.04 0.04 0.06 -0.03 0.16 0.05 6 1 -0.16 -0.13 0.04 -0.01 -0.07 0.06 0.03 0.23 0.04 7 1 -0.26 0.11 0.16 -0.12 0.11 0.14 0.08 0.07 -0.04 8 1 -0.09 -0.20 -0.01 -0.05 -0.02 0.10 -0.04 0.30 0.08 9 6 0.05 -0.09 0.02 -0.02 -0.07 0.05 -0.10 -0.06 -0.05 10 1 -0.01 -0.18 0.02 -0.17 -0.14 0.05 -0.05 -0.14 -0.05 11 1 -0.10 -0.16 -0.01 -0.16 -0.16 0.08 -0.30 -0.13 -0.13 12 1 0.22 -0.17 0.11 0.19 -0.16 0.17 0.04 -0.14 -0.04 13 8 0.05 0.11 -0.02 0.12 0.05 -0.04 0.15 -0.09 -0.04 14 1 0.07 0.09 -0.03 0.02 0.11 -0.04 -0.07 -0.06 -0.04 15 1 -0.09 -0.12 0.08 -0.18 -0.18 0.10 -0.09 -0.09 0.18 16 1 0.10 -0.13 -0.16 0.00 -0.20 -0.22 0.06 -0.10 -0.01 17 1 0.09 0.12 -0.08 -0.18 -0.18 0.10 0.09 0.09 -0.18 18 1 -0.10 0.13 0.16 0.00 -0.20 -0.22 -0.06 0.10 0.01 19 6 -0.05 0.09 -0.02 -0.02 -0.07 0.05 0.10 0.06 0.05 20 1 0.01 0.18 -0.02 -0.17 -0.14 0.05 0.05 0.14 0.05 21 1 -0.22 0.17 -0.11 0.19 -0.16 0.17 -0.04 0.14 0.04 22 1 0.10 0.16 0.01 -0.16 -0.16 0.08 0.30 0.13 0.13 23 6 0.10 0.02 -0.04 -0.04 0.04 0.06 0.03 -0.16 -0.05 24 1 0.16 0.13 -0.04 -0.01 -0.07 0.06 -0.03 -0.23 -0.04 25 1 0.09 0.20 0.01 -0.05 -0.02 0.10 0.04 -0.30 -0.08 26 1 0.26 -0.11 -0.16 -0.12 0.11 0.14 -0.08 -0.07 0.04 27 8 -0.05 -0.11 0.02 0.12 0.05 -0.04 -0.15 0.09 0.04 28 1 -0.07 -0.09 0.03 0.02 0.11 -0.04 0.07 0.06 0.04 19 20 21 AU AU AG Frequencies -- 478.9754 515.9762 550.9078 Red. masses -- 2.5249 3.3826 2.6331 Frc consts -- 0.3413 0.5306 0.4708 IR Inten -- 27.6999 16.5220 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.10 -0.11 0.01 -0.03 -0.04 -0.00 -0.15 2 6 0.02 -0.04 0.13 0.17 0.00 -0.05 0.01 -0.00 -0.10 3 6 0.02 -0.04 0.13 0.17 0.00 -0.05 -0.01 0.00 0.10 4 6 -0.01 0.04 0.10 -0.11 0.01 -0.03 0.04 0.00 0.15 5 6 -0.06 0.10 -0.01 -0.01 0.08 0.06 -0.04 0.06 -0.00 6 1 -0.17 0.24 -0.01 0.13 0.02 0.05 -0.19 0.26 0.01 7 1 -0.01 0.04 -0.10 0.11 0.02 0.05 -0.05 0.01 -0.13 8 1 -0.04 0.11 -0.12 -0.04 0.27 0.18 -0.00 -0.04 -0.16 9 6 0.04 -0.02 -0.05 -0.17 -0.02 -0.08 0.16 -0.00 0.03 10 1 0.26 -0.07 -0.06 -0.11 -0.06 -0.08 0.36 0.00 0.02 11 1 -0.09 -0.04 -0.19 -0.25 -0.03 -0.13 0.12 0.02 -0.07 12 1 0.03 -0.05 -0.14 -0.13 -0.04 -0.08 0.08 0.01 -0.08 13 8 0.01 -0.05 -0.10 0.07 -0.07 0.07 -0.05 -0.03 -0.06 14 1 -0.10 -0.22 -0.10 0.03 0.07 0.07 -0.11 -0.24 -0.06 15 1 -0.05 -0.12 0.24 0.24 0.01 0.06 -0.00 -0.02 0.17 16 1 0.10 -0.12 0.05 0.22 0.02 0.06 0.04 -0.03 0.11 17 1 -0.05 -0.12 0.24 0.24 0.01 0.06 0.00 0.02 -0.17 18 1 0.10 -0.12 0.05 0.22 0.02 0.06 -0.04 0.03 -0.11 19 6 0.04 -0.02 -0.05 -0.17 -0.02 -0.08 -0.16 0.00 -0.03 20 1 0.26 -0.07 -0.06 -0.11 -0.06 -0.08 -0.36 -0.00 -0.02 21 1 0.03 -0.05 -0.14 -0.13 -0.04 -0.08 -0.08 -0.01 0.08 22 1 -0.09 -0.04 -0.19 -0.25 -0.03 -0.13 -0.12 -0.02 0.07 23 6 -0.06 0.10 -0.01 -0.01 0.08 0.06 0.04 -0.06 0.00 24 1 -0.17 0.24 -0.01 0.13 0.02 0.05 0.19 -0.26 -0.01 25 1 -0.04 0.11 -0.12 -0.04 0.27 0.18 0.00 0.04 0.16 26 1 -0.01 0.04 -0.10 0.11 0.02 0.05 0.05 -0.01 0.13 27 8 0.01 -0.05 -0.10 0.07 -0.07 0.07 0.05 0.03 0.06 28 1 -0.10 -0.22 -0.10 0.03 0.07 0.07 0.11 0.24 0.06 22 23 24 AU AU AG Frequencies -- 751.4153 772.6271 789.4649 Red. masses -- 2.8482 1.5372 3.7131 Frc consts -- 0.9475 0.5407 1.3635 IR Inten -- 7.9288 11.8346 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.01 0.01 0.07 2 6 0.00 0.06 0.14 0.00 0.10 -0.07 -0.06 0.02 0.17 3 6 0.00 0.06 0.14 0.00 0.10 -0.07 0.06 -0.02 -0.17 4 6 0.00 0.01 0.01 -0.00 0.01 -0.00 0.01 -0.01 -0.07 5 6 0.08 -0.13 -0.06 -0.01 0.01 0.01 -0.10 0.16 0.05 6 1 0.05 -0.12 -0.06 -0.03 0.06 0.01 -0.02 0.04 0.05 7 1 0.08 -0.15 -0.08 0.01 -0.01 -0.03 -0.11 0.21 0.15 8 1 0.09 -0.17 -0.10 0.00 0.02 -0.02 -0.12 0.23 0.15 9 6 -0.13 0.01 -0.04 0.04 0.00 0.02 0.10 -0.01 0.02 10 1 -0.14 0.01 -0.04 0.05 0.02 0.02 0.08 0.01 0.03 11 1 -0.16 -0.00 -0.05 0.06 0.01 0.03 0.16 0.01 0.05 12 1 -0.13 0.00 -0.05 0.03 0.00 0.00 0.09 0.00 0.03 13 8 0.05 0.08 -0.03 -0.03 -0.06 0.04 -0.07 -0.13 0.06 14 1 0.03 0.06 -0.03 0.01 -0.01 0.04 0.00 0.01 0.06 15 1 -0.27 -0.14 0.23 -0.40 -0.21 0.07 0.01 0.00 -0.33 16 1 0.27 -0.14 0.08 0.42 -0.21 -0.16 -0.04 0.02 -0.24 17 1 -0.27 -0.14 0.23 -0.40 -0.21 0.07 -0.01 -0.00 0.33 18 1 0.27 -0.14 0.08 0.42 -0.21 -0.16 0.04 -0.02 0.24 19 6 -0.13 0.01 -0.04 0.04 0.00 0.02 -0.10 0.01 -0.02 20 1 -0.14 0.01 -0.04 0.05 0.02 0.02 -0.08 -0.01 -0.03 21 1 -0.13 0.00 -0.05 0.03 0.00 0.00 -0.09 -0.00 -0.03 22 1 -0.16 -0.00 -0.05 0.06 0.01 0.03 -0.16 -0.01 -0.05 23 6 0.08 -0.13 -0.06 -0.01 0.01 0.01 0.10 -0.16 -0.05 24 1 0.05 -0.12 -0.06 -0.03 0.06 0.01 0.02 -0.04 -0.05 25 1 0.09 -0.17 -0.10 0.00 0.02 -0.02 0.12 -0.23 -0.15 26 1 0.08 -0.15 -0.08 0.01 -0.01 -0.03 0.11 -0.21 -0.15 27 8 0.05 0.08 -0.03 -0.03 -0.06 0.04 0.07 0.13 -0.06 28 1 0.03 0.06 -0.03 0.01 -0.01 0.04 -0.00 -0.01 -0.06 25 26 27 AG AG AU Frequencies -- 916.5114 923.9721 929.7934 Red. masses -- 2.0277 2.1974 1.7386 Frc consts -- 1.0035 1.1053 0.8856 IR Inten -- 0.0000 0.0000 26.2682 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.08 0.03 -0.12 0.04 -0.05 0.06 -0.06 2 6 0.08 0.07 -0.09 0.04 -0.07 -0.02 0.00 0.00 0.06 3 6 -0.08 -0.07 0.09 -0.04 0.07 0.02 0.00 0.00 0.06 4 6 -0.06 -0.05 -0.08 -0.03 0.12 -0.04 -0.05 0.06 -0.06 5 6 -0.05 0.02 -0.03 0.02 -0.07 -0.04 -0.02 -0.04 -0.06 6 1 0.16 -0.16 -0.04 0.14 -0.10 -0.05 0.23 -0.22 -0.08 7 1 0.05 0.02 0.09 0.11 -0.12 -0.05 0.12 -0.07 0.04 8 1 -0.11 0.23 0.19 0.01 0.04 0.03 -0.08 0.21 0.17 9 6 0.09 0.00 -0.01 0.06 0.07 0.00 0.07 0.06 0.00 10 1 -0.14 -0.01 -0.00 -0.05 -0.12 0.00 -0.03 -0.12 0.00 11 1 0.14 -0.03 0.13 -0.23 -0.08 -0.03 -0.18 -0.07 -0.01 12 1 0.21 -0.01 0.14 0.41 -0.10 0.15 0.39 -0.09 0.14 13 8 0.02 0.03 -0.02 -0.06 -0.08 0.03 -0.03 -0.04 0.01 14 1 0.04 0.06 -0.02 0.01 -0.02 0.04 0.02 0.02 0.01 15 1 0.04 0.06 -0.06 -0.09 -0.04 0.25 0.04 0.01 0.12 16 1 -0.09 0.07 0.37 0.04 -0.06 -0.17 0.00 0.01 0.09 17 1 -0.04 -0.06 0.06 0.09 0.04 -0.25 0.04 0.01 0.12 18 1 0.09 -0.07 -0.37 -0.04 0.06 0.17 0.00 0.01 0.09 19 6 -0.09 -0.00 0.01 -0.06 -0.07 -0.00 0.07 0.06 0.00 20 1 0.14 0.01 0.00 0.05 0.12 -0.00 -0.03 -0.12 0.00 21 1 -0.21 0.01 -0.14 -0.41 0.10 -0.15 0.39 -0.09 0.14 22 1 -0.14 0.03 -0.13 0.23 0.08 0.03 -0.18 -0.07 -0.01 23 6 0.05 -0.02 0.03 -0.02 0.07 0.04 -0.02 -0.04 -0.06 24 1 -0.16 0.16 0.04 -0.14 0.10 0.05 0.23 -0.22 -0.08 25 1 0.11 -0.23 -0.19 -0.01 -0.04 -0.03 -0.08 0.21 0.17 26 1 -0.05 -0.02 -0.09 -0.11 0.12 0.05 0.12 -0.07 0.04 27 8 -0.02 -0.03 0.02 0.06 0.08 -0.03 -0.03 -0.04 0.01 28 1 -0.04 -0.06 0.02 -0.01 0.02 -0.04 0.02 0.02 0.01 28 29 30 AU AG AU Frequencies -- 935.9164 944.6823 963.3141 Red. masses -- 1.9126 1.6126 1.9991 Frc consts -- 0.9871 0.8479 1.0930 IR Inten -- 45.7466 0.0000 32.8414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.07 0.06 0.02 -0.04 0.06 0.11 0.06 2 6 -0.00 -0.00 -0.09 -0.05 0.02 0.06 0.00 -0.01 -0.05 3 6 -0.00 -0.00 -0.09 0.05 -0.02 -0.06 0.00 -0.01 -0.05 4 6 -0.07 -0.02 0.07 -0.06 -0.02 0.04 0.06 0.11 0.06 5 6 -0.03 -0.08 0.01 -0.05 -0.06 -0.01 0.08 -0.03 0.00 6 1 0.07 0.14 0.01 0.15 0.01 -0.02 -0.09 0.03 0.01 7 1 0.26 -0.31 -0.19 0.24 -0.23 -0.10 -0.07 0.02 -0.04 8 1 -0.03 0.22 0.02 -0.08 0.29 0.12 0.12 -0.28 -0.16 9 6 0.02 0.02 0.06 0.01 0.02 0.06 -0.06 0.06 0.01 10 1 0.33 -0.07 0.05 0.34 -0.08 0.05 0.09 -0.10 0.00 11 1 -0.17 -0.00 -0.14 -0.19 -0.00 -0.16 -0.36 -0.03 -0.16 12 1 0.03 -0.05 -0.09 0.03 -0.05 -0.10 0.12 -0.07 -0.02 13 8 0.04 0.07 -0.02 0.02 0.05 -0.01 -0.04 -0.06 0.02 14 1 0.01 -0.01 -0.02 0.03 0.02 -0.01 -0.09 -0.15 0.03 15 1 0.01 -0.00 -0.06 0.03 -0.00 -0.13 0.11 0.04 0.01 16 1 -0.01 -0.00 -0.09 0.00 0.01 -0.06 -0.17 0.02 -0.24 17 1 0.01 -0.00 -0.06 -0.03 0.00 0.13 0.11 0.04 0.01 18 1 -0.01 -0.00 -0.09 -0.00 -0.01 0.06 -0.17 0.02 -0.24 19 6 0.02 0.02 0.06 -0.01 -0.02 -0.06 -0.06 0.06 0.01 20 1 0.33 -0.07 0.05 -0.34 0.08 -0.05 0.09 -0.10 0.00 21 1 0.03 -0.05 -0.09 -0.03 0.05 0.10 0.12 -0.07 -0.02 22 1 -0.17 -0.00 -0.14 0.19 0.00 0.16 -0.36 -0.03 -0.16 23 6 -0.03 -0.08 0.01 0.05 0.06 0.01 0.08 -0.03 0.00 24 1 0.07 0.14 0.01 -0.15 -0.01 0.02 -0.09 0.03 0.01 25 1 -0.03 0.22 0.02 0.08 -0.29 -0.12 0.12 -0.28 -0.16 26 1 0.26 -0.31 -0.19 -0.24 0.23 0.10 -0.07 0.02 -0.04 27 8 0.04 0.07 -0.02 -0.02 -0.05 0.01 -0.04 -0.06 0.02 28 1 0.01 -0.01 -0.02 -0.03 -0.02 0.01 -0.09 -0.15 0.03 31 32 33 AG AU AG Frequencies -- 997.7368 1024.6488 1050.5275 Red. masses -- 1.5064 1.2761 1.4804 Frc consts -- 0.8836 0.7894 0.9626 IR Inten -- 0.0000 0.4882 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.01 -0.00 0.00 -0.03 0.01 -0.03 2 6 0.07 -0.06 0.04 -0.01 0.01 0.00 0.01 0.08 0.04 3 6 -0.07 0.06 -0.04 -0.01 0.01 0.00 -0.01 -0.08 -0.04 4 6 -0.03 -0.03 -0.01 0.01 -0.00 0.00 0.03 -0.01 0.03 5 6 -0.03 -0.03 0.06 0.01 0.03 -0.07 0.01 -0.01 0.06 6 1 -0.10 0.30 0.06 0.16 -0.32 -0.07 -0.15 0.23 0.06 7 1 0.14 -0.22 -0.20 -0.10 0.19 0.20 0.03 -0.09 -0.12 8 1 0.00 0.11 -0.09 -0.05 -0.01 0.15 0.05 -0.06 -0.13 9 6 0.04 -0.04 -0.03 -0.02 -0.02 0.07 -0.01 0.07 -0.05 10 1 -0.17 0.08 -0.01 0.36 0.01 0.06 -0.23 -0.10 -0.04 11 1 0.26 0.01 0.16 -0.06 0.05 -0.15 -0.22 -0.08 0.02 12 1 -0.04 0.05 0.07 -0.20 0.00 -0.18 0.29 -0.06 0.14 13 8 0.01 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 14 1 0.07 0.12 -0.01 -0.01 -0.01 0.00 -0.08 -0.14 -0.00 15 1 -0.16 -0.05 0.12 -0.08 -0.01 -0.08 0.07 0.05 -0.26 16 1 0.00 -0.06 -0.21 0.01 -0.00 -0.00 -0.12 0.06 0.11 17 1 0.16 0.05 -0.12 -0.08 -0.01 -0.08 -0.07 -0.05 0.26 18 1 -0.00 0.06 0.21 0.01 -0.00 -0.00 0.12 -0.06 -0.11 19 6 -0.04 0.04 0.03 -0.02 -0.02 0.07 0.01 -0.07 0.05 20 1 0.17 -0.08 0.01 0.36 0.01 0.06 0.23 0.10 0.04 21 1 0.04 -0.05 -0.07 -0.20 0.00 -0.18 -0.29 0.06 -0.14 22 1 -0.26 -0.01 -0.16 -0.06 0.05 -0.15 0.22 0.08 -0.02 23 6 0.03 0.03 -0.06 0.01 0.03 -0.07 -0.01 0.01 -0.06 24 1 0.10 -0.30 -0.06 0.16 -0.32 -0.07 0.15 -0.23 -0.06 25 1 -0.00 -0.11 0.09 -0.05 -0.01 0.15 -0.05 0.06 0.13 26 1 -0.14 0.22 0.20 -0.10 0.19 0.20 -0.03 0.09 0.12 27 8 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 28 1 -0.07 -0.12 0.01 -0.01 -0.01 0.00 0.08 0.14 0.00 34 35 36 AG AU AU Frequencies -- 1076.5853 1117.3351 1169.9856 Red. masses -- 2.5567 1.3909 1.7528 Frc consts -- 1.7459 1.0231 1.4136 IR Inten -- 0.0000 217.7624 111.6581 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 -0.00 -0.08 0.05 0.10 -0.06 -0.08 2 6 0.24 0.02 0.08 -0.01 -0.02 -0.04 0.00 -0.01 0.05 3 6 -0.24 -0.02 -0.08 -0.01 -0.02 -0.04 0.00 -0.01 0.05 4 6 -0.02 0.01 0.03 -0.00 -0.08 0.05 0.10 -0.06 -0.08 5 6 0.04 0.01 -0.03 0.01 0.03 -0.01 -0.03 0.02 0.05 6 1 -0.01 -0.13 -0.03 -0.01 -0.07 -0.00 -0.06 0.20 0.06 7 1 -0.10 0.12 0.08 -0.08 0.11 0.08 0.01 -0.04 -0.05 8 1 0.03 -0.15 -0.01 0.00 -0.07 0.03 -0.00 0.08 -0.05 9 6 0.00 -0.00 0.06 -0.00 0.06 -0.02 -0.04 0.05 0.03 10 1 0.23 -0.01 0.05 -0.11 -0.10 -0.02 0.12 -0.10 0.02 11 1 -0.06 0.02 -0.09 -0.19 -0.06 0.00 -0.27 -0.01 -0.15 12 1 -0.07 -0.01 -0.09 0.22 -0.05 0.08 0.07 -0.06 -0.08 13 8 0.01 0.01 -0.00 0.01 0.04 0.00 -0.03 -0.02 -0.02 14 1 -0.07 -0.14 -0.00 -0.15 -0.28 0.00 0.21 0.37 -0.02 15 1 -0.27 0.00 -0.20 -0.14 -0.02 -0.28 -0.14 -0.01 -0.25 16 1 -0.34 0.01 -0.16 0.19 0.00 0.30 0.02 -0.01 0.08 17 1 0.27 -0.00 0.20 -0.14 -0.02 -0.28 -0.14 -0.01 -0.25 18 1 0.34 -0.01 0.16 0.19 0.00 0.30 0.02 -0.01 0.08 19 6 -0.00 0.00 -0.06 -0.00 0.06 -0.02 -0.04 0.05 0.03 20 1 -0.23 0.01 -0.05 -0.11 -0.10 -0.02 0.12 -0.10 0.02 21 1 0.07 0.01 0.09 0.22 -0.05 0.08 0.07 -0.06 -0.08 22 1 0.06 -0.02 0.09 -0.19 -0.06 0.00 -0.27 -0.01 -0.15 23 6 -0.04 -0.01 0.03 0.01 0.03 -0.01 -0.03 0.02 0.05 24 1 0.01 0.13 0.03 -0.01 -0.07 -0.00 -0.06 0.20 0.06 25 1 -0.03 0.15 0.01 0.00 -0.07 0.03 -0.00 0.08 -0.05 26 1 0.10 -0.12 -0.08 -0.08 0.11 0.08 0.01 -0.04 -0.05 27 8 -0.01 -0.01 0.00 0.01 0.04 0.00 -0.03 -0.02 -0.02 28 1 0.07 0.14 0.00 -0.15 -0.28 0.00 0.21 0.37 -0.02 37 38 39 AG AU AG Frequencies -- 1171.8794 1184.8164 1222.7134 Red. masses -- 1.4568 1.8385 2.8216 Frc consts -- 1.1787 1.5206 2.4854 IR Inten -- 0.0000 31.5768 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.09 0.15 0.01 0.06 0.19 0.13 -0.01 2 6 0.02 0.03 -0.03 0.02 0.01 0.01 -0.05 -0.08 0.06 3 6 -0.02 -0.03 0.03 0.02 0.01 0.01 0.05 0.08 -0.06 4 6 -0.02 -0.00 -0.09 0.15 0.01 0.06 -0.19 -0.13 0.01 5 6 0.03 0.00 0.05 -0.08 -0.01 -0.03 0.08 0.04 -0.00 6 1 -0.15 0.18 0.06 0.20 -0.04 -0.04 -0.18 -0.09 0.02 7 1 -0.06 -0.01 -0.08 0.16 -0.10 0.04 -0.21 0.20 0.05 8 1 0.08 -0.11 -0.14 -0.12 0.30 0.16 0.08 -0.29 -0.05 9 6 -0.00 0.02 0.06 -0.04 -0.01 -0.04 0.04 0.05 -0.00 10 1 0.24 -0.04 0.04 -0.20 0.03 -0.04 0.04 -0.11 0.00 11 1 -0.12 0.03 -0.12 0.00 -0.01 0.03 -0.06 -0.05 0.06 12 1 0.01 -0.04 -0.08 -0.08 0.03 0.01 0.25 -0.05 0.09 13 8 -0.01 -0.03 -0.02 -0.01 0.01 0.02 0.03 0.03 -0.00 14 1 0.25 0.44 -0.02 -0.13 -0.22 0.02 -0.04 -0.08 -0.01 15 1 0.05 0.02 0.01 -0.10 0.00 -0.17 -0.10 -0.07 0.08 16 1 -0.02 0.02 0.14 -0.12 -0.02 -0.28 0.28 -0.03 0.03 17 1 -0.05 -0.02 -0.01 -0.10 0.00 -0.17 0.10 0.07 -0.08 18 1 0.02 -0.02 -0.14 -0.12 -0.02 -0.28 -0.28 0.03 -0.03 19 6 0.00 -0.02 -0.06 -0.04 -0.01 -0.04 -0.04 -0.05 0.00 20 1 -0.24 0.04 -0.04 -0.20 0.03 -0.04 -0.04 0.11 -0.00 21 1 -0.01 0.04 0.08 -0.08 0.03 0.01 -0.25 0.05 -0.09 22 1 0.12 -0.03 0.12 0.00 -0.01 0.03 0.06 0.05 -0.06 23 6 -0.03 -0.00 -0.05 -0.08 -0.01 -0.03 -0.08 -0.04 0.00 24 1 0.15 -0.18 -0.06 0.20 -0.04 -0.04 0.18 0.09 -0.02 25 1 -0.08 0.11 0.14 -0.12 0.30 0.16 -0.08 0.29 0.05 26 1 0.06 0.01 0.08 0.16 -0.10 0.04 0.21 -0.20 -0.05 27 8 0.01 0.03 0.02 -0.01 0.01 0.02 -0.03 -0.03 0.00 28 1 -0.25 -0.44 0.02 -0.13 -0.22 0.02 0.04 0.08 0.01 40 41 42 AG AU AU Frequencies -- 1237.0415 1282.5947 1338.3112 Red. masses -- 2.8834 1.6768 1.4405 Frc consts -- 2.5997 1.6252 1.5201 IR Inten -- 0.0000 34.1337 23.2324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.17 0.00 0.04 0.14 -0.03 0.08 -0.06 -0.02 2 6 0.05 -0.11 -0.05 -0.04 -0.05 -0.03 -0.07 0.02 -0.06 3 6 -0.05 0.11 0.05 -0.04 -0.05 -0.03 -0.07 0.02 -0.06 4 6 0.17 -0.17 -0.00 0.04 0.14 -0.03 0.08 -0.06 -0.02 5 6 -0.05 0.04 -0.01 -0.02 -0.03 0.02 -0.01 -0.00 -0.01 6 1 0.04 0.04 -0.01 0.08 0.06 0.01 -0.05 0.09 -0.00 7 1 -0.01 0.07 0.11 0.09 -0.12 -0.08 -0.04 0.04 0.06 8 1 -0.08 0.18 0.13 0.01 0.06 -0.08 -0.04 0.13 0.09 9 6 -0.04 0.07 0.00 -0.01 -0.04 0.02 -0.01 0.02 0.01 10 1 -0.05 -0.14 -0.01 0.05 0.11 0.01 0.00 -0.06 0.01 11 1 -0.32 -0.05 -0.10 0.10 0.05 -0.05 -0.09 -0.00 -0.05 12 1 0.10 -0.06 -0.05 -0.14 0.03 -0.04 -0.01 -0.02 -0.07 13 8 -0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.01 0.01 14 1 0.08 0.14 -0.01 -0.06 -0.12 0.01 -0.05 -0.09 0.01 15 1 -0.34 -0.05 -0.04 -0.01 0.02 -0.18 0.27 0.03 0.54 16 1 0.18 -0.08 -0.05 0.22 0.03 0.52 0.13 -0.01 0.16 17 1 0.34 0.05 0.04 -0.01 0.02 -0.18 0.27 0.03 0.54 18 1 -0.18 0.08 0.05 0.22 0.03 0.52 0.13 -0.01 0.16 19 6 0.04 -0.07 -0.00 -0.01 -0.04 0.02 -0.01 0.02 0.01 20 1 0.05 0.14 0.01 0.05 0.11 0.01 0.00 -0.06 0.01 21 1 -0.10 0.06 0.05 -0.14 0.03 -0.04 -0.01 -0.02 -0.07 22 1 0.32 0.05 0.10 0.10 0.05 -0.05 -0.09 -0.00 -0.05 23 6 0.05 -0.04 0.01 -0.02 -0.03 0.02 -0.01 -0.00 -0.01 24 1 -0.04 -0.04 0.01 0.08 0.06 0.01 -0.05 0.09 -0.00 25 1 0.08 -0.18 -0.13 0.01 0.06 -0.08 -0.04 0.13 0.09 26 1 0.01 -0.07 -0.11 0.09 -0.12 -0.08 -0.04 0.04 0.06 27 8 0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.01 0.01 28 1 -0.08 -0.14 0.01 -0.06 -0.12 0.01 -0.05 -0.09 0.01 43 44 45 AG AG AU Frequencies -- 1354.9951 1386.9409 1397.7691 Red. masses -- 1.2255 1.5016 1.7640 Frc consts -- 1.3257 1.7018 2.0305 IR Inten -- 0.0000 0.0000 148.3116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.04 -0.02 0.04 0.12 0.02 0.02 0.15 2 6 0.02 -0.04 0.04 0.01 0.01 0.00 -0.03 -0.02 -0.05 3 6 -0.02 0.04 -0.04 -0.01 -0.01 -0.00 -0.03 -0.02 -0.05 4 6 0.01 0.06 -0.04 0.02 -0.04 -0.12 0.02 0.02 0.15 5 6 -0.00 -0.01 0.02 -0.00 -0.00 0.03 -0.00 -0.00 -0.05 6 1 0.00 0.04 0.01 -0.03 0.07 0.03 0.05 -0.01 -0.04 7 1 0.01 -0.05 -0.05 -0.08 0.00 -0.07 0.08 0.04 0.16 8 1 0.02 0.03 -0.06 0.02 0.10 -0.07 -0.04 -0.06 0.13 9 6 -0.00 -0.02 0.02 -0.01 0.01 0.04 0.00 -0.00 -0.04 10 1 0.04 0.07 0.01 0.05 -0.07 0.03 -0.05 0.04 -0.03 11 1 0.04 0.04 -0.06 -0.01 0.05 -0.09 -0.04 -0.08 0.10 12 1 -0.04 -0.01 -0.02 0.00 -0.07 -0.15 -0.02 0.08 0.15 13 8 0.00 0.00 0.01 0.01 0.03 0.03 -0.02 -0.03 -0.04 14 1 -0.09 -0.17 0.01 -0.23 -0.41 0.03 0.28 0.49 -0.03 15 1 -0.22 -0.02 -0.20 0.22 0.01 0.35 0.05 0.01 0.00 16 1 0.38 0.00 0.44 -0.07 0.01 -0.04 0.09 0.00 0.15 17 1 0.22 0.02 0.20 -0.22 -0.01 -0.35 0.05 0.01 0.00 18 1 -0.38 -0.00 -0.44 0.07 -0.01 0.04 0.09 0.00 0.15 19 6 0.00 0.02 -0.02 0.01 -0.01 -0.04 0.00 -0.00 -0.04 20 1 -0.04 -0.07 -0.01 -0.05 0.07 -0.03 -0.05 0.04 -0.03 21 1 0.04 0.01 0.02 -0.00 0.07 0.15 -0.02 0.08 0.15 22 1 -0.04 -0.04 0.06 0.01 -0.05 0.09 -0.04 -0.08 0.10 23 6 0.00 0.01 -0.02 0.00 0.00 -0.03 -0.00 -0.00 -0.05 24 1 -0.00 -0.04 -0.01 0.03 -0.07 -0.03 0.05 -0.01 -0.04 25 1 -0.02 -0.03 0.06 -0.02 -0.10 0.07 -0.04 -0.06 0.13 26 1 -0.01 0.05 0.05 0.08 -0.00 0.07 0.08 0.04 0.16 27 8 -0.00 -0.00 -0.01 -0.01 -0.03 -0.03 -0.02 -0.03 -0.04 28 1 0.09 0.17 -0.01 0.23 0.41 -0.03 0.28 0.49 -0.03 46 47 48 AG AU AG Frequencies -- 1421.9206 1423.6610 1424.2696 Red. masses -- 1.3578 1.2812 1.4604 Frc consts -- 1.6175 1.5299 1.7454 IR Inten -- 0.0000 23.3456 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.02 0.03 -0.02 0.00 -0.02 -0.00 -0.05 2 6 0.03 0.01 0.05 -0.01 0.00 -0.01 0.04 0.01 0.10 3 6 -0.03 -0.01 -0.05 -0.01 0.00 -0.01 -0.04 -0.01 -0.10 4 6 0.04 -0.02 0.02 0.03 -0.02 0.00 0.02 0.00 0.05 5 6 -0.03 0.04 0.01 -0.03 0.05 0.02 0.02 -0.05 -0.04 6 1 0.14 -0.14 -0.01 0.12 -0.18 0.00 -0.06 0.23 -0.02 7 1 0.19 -0.09 -0.04 0.20 -0.12 -0.10 -0.15 0.15 0.22 8 1 -0.01 -0.19 -0.07 -0.00 -0.21 -0.09 -0.03 0.21 0.14 9 6 -0.08 0.01 -0.03 -0.08 0.01 -0.02 0.01 0.00 -0.01 10 1 0.30 -0.03 -0.03 0.31 -0.03 -0.03 -0.04 0.00 -0.01 11 1 0.24 0.10 0.16 0.26 0.12 0.14 -0.06 -0.05 0.03 12 1 0.26 -0.14 0.13 0.27 -0.15 0.12 -0.06 0.05 0.03 13 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 14 1 0.03 0.06 -0.00 -0.00 0.01 -0.00 0.07 0.13 -0.01 15 1 0.12 0.01 0.20 0.04 0.01 0.07 0.21 -0.01 0.34 16 1 0.05 0.01 0.11 0.02 -0.01 0.00 0.10 0.04 0.24 17 1 -0.12 -0.01 -0.20 0.04 0.01 0.07 -0.21 0.01 -0.34 18 1 -0.05 -0.01 -0.11 0.02 -0.01 0.00 -0.10 -0.04 -0.24 19 6 0.08 -0.01 0.03 -0.08 0.01 -0.02 -0.01 -0.00 0.01 20 1 -0.30 0.03 0.03 0.31 -0.03 -0.03 0.04 -0.00 0.01 21 1 -0.26 0.14 -0.13 0.27 -0.15 0.12 0.06 -0.05 -0.03 22 1 -0.24 -0.10 -0.16 0.26 0.12 0.14 0.06 0.05 -0.03 23 6 0.03 -0.04 -0.01 -0.03 0.05 0.02 -0.02 0.05 0.04 24 1 -0.14 0.14 0.01 0.12 -0.18 0.00 0.06 -0.23 0.02 25 1 0.01 0.19 0.07 -0.00 -0.21 -0.09 0.03 -0.21 -0.14 26 1 -0.19 0.09 0.04 0.20 -0.12 -0.10 0.15 -0.15 -0.22 27 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 28 1 -0.03 -0.06 0.00 -0.00 0.01 -0.00 -0.07 -0.13 0.01 49 50 51 AU AG AG Frequencies -- 1440.2037 1441.7961 1495.1813 Red. masses -- 1.2357 1.2655 1.0816 Frc consts -- 1.5102 1.5500 1.4246 IR Inten -- 14.8759 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 2 6 0.01 -0.00 0.00 -0.02 -0.00 -0.05 0.05 -0.00 -0.02 3 6 0.01 -0.00 0.00 0.02 0.00 0.05 -0.05 0.00 0.02 4 6 -0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 5 6 0.03 -0.07 -0.02 0.03 -0.06 -0.02 0.01 -0.00 0.00 6 1 -0.11 0.27 -0.01 -0.12 0.22 -0.00 -0.07 -0.09 0.01 7 1 -0.25 0.16 0.17 -0.22 0.12 0.11 -0.09 -0.00 -0.12 8 1 -0.00 0.29 0.10 0.00 0.25 0.08 0.00 0.09 0.02 9 6 -0.06 -0.00 -0.02 -0.06 -0.00 -0.02 -0.00 -0.00 -0.01 10 1 0.23 0.04 -0.02 0.24 0.04 -0.02 0.08 0.02 -0.01 11 1 0.21 0.09 0.09 0.24 0.12 0.08 -0.04 -0.05 0.06 12 1 0.20 -0.10 0.13 0.23 -0.13 0.12 -0.03 0.05 0.09 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 1 -0.01 -0.02 0.00 -0.03 -0.06 0.00 0.00 -0.00 -0.00 15 1 -0.06 -0.02 -0.06 -0.13 -0.02 -0.15 0.32 0.28 -0.16 16 1 -0.04 0.02 0.00 -0.08 0.00 -0.10 0.31 -0.30 -0.17 17 1 -0.06 -0.02 -0.06 0.13 0.02 0.15 -0.32 -0.28 0.16 18 1 -0.04 0.02 0.00 0.08 -0.00 0.10 -0.31 0.30 0.17 19 6 -0.06 -0.00 -0.02 0.06 0.00 0.02 0.00 0.00 0.01 20 1 0.23 0.04 -0.02 -0.24 -0.04 0.02 -0.08 -0.02 0.01 21 1 0.20 -0.10 0.13 -0.23 0.13 -0.12 0.03 -0.05 -0.09 22 1 0.21 0.09 0.09 -0.24 -0.12 -0.08 0.04 0.05 -0.06 23 6 0.03 -0.07 -0.02 -0.03 0.06 0.02 -0.01 0.00 -0.00 24 1 -0.11 0.27 -0.01 0.12 -0.22 0.00 0.07 0.09 -0.01 25 1 -0.00 0.29 0.10 -0.00 -0.25 -0.08 -0.00 -0.09 -0.02 26 1 -0.25 0.16 0.17 0.22 -0.12 -0.11 0.09 0.00 0.12 27 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.01 -0.02 0.00 0.03 0.06 -0.00 -0.00 0.00 0.00 52 53 54 AU AG AU Frequencies -- 1504.4677 1505.5428 1509.6879 Red. masses -- 1.0510 1.0491 1.0547 Frc consts -- 1.4016 1.4010 1.4163 IR Inten -- 0.9878 0.0000 1.9548 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.01 0.00 2 6 -0.02 0.00 0.01 -0.01 -0.00 0.00 -0.02 0.00 0.01 3 6 -0.02 0.00 0.01 0.01 0.00 -0.00 -0.02 0.00 0.01 4 6 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.00 5 6 0.00 -0.00 0.02 -0.00 -0.01 0.03 0.02 0.01 -0.00 6 1 0.08 -0.17 0.01 0.18 -0.11 0.00 -0.26 -0.16 0.02 7 1 -0.22 0.03 -0.19 -0.21 0.04 -0.12 -0.02 -0.05 -0.20 8 1 0.05 0.20 -0.18 0.07 0.18 -0.26 -0.04 0.06 0.20 9 6 0.00 0.01 -0.03 0.00 0.01 -0.03 -0.00 -0.03 0.00 10 1 0.22 -0.09 -0.03 0.20 -0.13 -0.03 0.01 0.35 0.01 11 1 -0.13 -0.20 0.27 -0.12 -0.19 0.29 -0.06 0.05 -0.24 12 1 -0.16 0.18 0.18 -0.16 0.17 0.14 0.09 0.00 0.21 13 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 15 1 0.09 0.08 -0.03 -0.09 -0.07 0.03 0.13 0.12 -0.08 16 1 0.08 -0.08 -0.05 -0.08 0.07 0.04 0.13 -0.13 -0.08 17 1 0.09 0.08 -0.03 0.09 0.07 -0.03 0.13 0.12 -0.08 18 1 0.08 -0.08 -0.05 0.08 -0.07 -0.04 0.13 -0.13 -0.08 19 6 0.00 0.01 -0.03 -0.00 -0.01 0.03 -0.00 -0.03 0.00 20 1 0.22 -0.09 -0.03 -0.20 0.13 0.03 0.01 0.35 0.01 21 1 -0.16 0.18 0.18 0.16 -0.17 -0.14 0.09 0.00 0.21 22 1 -0.13 -0.20 0.27 0.12 0.19 -0.29 -0.06 0.05 -0.24 23 6 0.00 -0.00 0.02 0.00 0.01 -0.03 0.02 0.01 -0.00 24 1 0.08 -0.17 0.01 -0.18 0.11 -0.00 -0.26 -0.16 0.02 25 1 0.05 0.20 -0.18 -0.07 -0.18 0.26 -0.04 0.06 0.20 26 1 -0.22 0.03 -0.19 0.21 -0.04 0.12 -0.02 -0.05 -0.20 27 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 55 56 57 AG AU AG Frequencies -- 1513.6167 1516.9456 1523.9131 Red. masses -- 1.0557 1.0852 1.0679 Frc consts -- 1.4251 1.4714 1.4612 IR Inten -- 0.0000 6.3566 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 -0.01 -0.00 0.01 0.02 0.03 2 6 -0.01 0.00 0.01 0.04 0.00 -0.03 0.00 -0.00 -0.01 3 6 0.01 -0.00 -0.01 0.04 0.00 -0.03 -0.00 0.00 0.01 4 6 0.02 -0.02 -0.00 0.01 -0.01 -0.00 -0.01 -0.02 -0.03 5 6 0.02 0.02 0.01 -0.00 0.01 0.01 -0.03 -0.01 -0.00 6 1 -0.18 -0.20 0.02 0.00 -0.10 0.01 0.25 0.27 -0.02 7 1 -0.07 -0.04 -0.23 -0.05 -0.01 -0.10 0.12 0.05 0.30 8 1 -0.02 0.09 0.11 0.01 0.05 -0.04 0.02 -0.16 -0.16 9 6 -0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.01 10 1 0.06 0.39 0.00 0.06 0.21 -0.00 0.11 0.26 -0.00 11 1 -0.13 -0.00 -0.21 -0.10 -0.03 -0.08 -0.15 -0.06 -0.09 12 1 0.05 0.06 0.30 0.00 0.07 0.20 -0.02 0.10 0.26 13 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 14 1 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.04 -0.07 0.00 15 1 -0.04 -0.07 0.11 -0.26 -0.26 0.20 0.04 0.04 -0.03 16 1 -0.08 0.07 0.04 -0.28 0.28 0.17 0.02 -0.05 -0.07 17 1 0.04 0.07 -0.11 -0.26 -0.26 0.20 -0.04 -0.04 0.03 18 1 0.08 -0.07 -0.04 -0.28 0.28 0.17 -0.02 0.05 0.07 19 6 0.00 0.03 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 20 1 -0.06 -0.39 -0.00 0.06 0.21 -0.00 -0.11 -0.26 0.00 21 1 -0.05 -0.06 -0.30 0.00 0.07 0.20 0.02 -0.10 -0.26 22 1 0.13 0.00 0.21 -0.10 -0.03 -0.08 0.15 0.06 0.09 23 6 -0.02 -0.02 -0.01 -0.00 0.01 0.01 0.03 0.01 0.00 24 1 0.18 0.20 -0.02 0.00 -0.10 0.01 -0.25 -0.27 0.02 25 1 0.02 -0.09 -0.11 0.01 0.05 -0.04 -0.02 0.16 0.16 26 1 0.07 0.04 0.23 -0.05 -0.01 -0.10 -0.12 -0.05 -0.30 27 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 28 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.04 0.07 -0.00 58 59 60 AU AG AU Frequencies -- 1523.9976 1532.5757 1533.8701 Red. masses -- 1.0738 1.0729 1.0699 Frc consts -- 1.4694 1.4848 1.4831 IR Inten -- 1.7762 0.0000 24.4981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.01 -0.01 0.04 0.01 0.02 -0.04 2 6 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.01 3 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.01 -0.00 0.01 4 6 -0.01 -0.02 -0.03 0.01 0.01 -0.04 0.01 0.02 -0.04 5 6 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.02 6 1 0.22 0.26 -0.02 -0.29 0.09 0.01 -0.31 0.08 0.01 7 1 0.13 0.04 0.29 0.22 -0.08 0.04 0.22 -0.08 0.03 8 1 0.02 -0.17 -0.13 -0.08 -0.16 0.33 -0.09 -0.16 0.35 9 6 0.01 -0.02 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.02 10 1 0.12 0.25 -0.00 0.20 -0.12 -0.02 0.18 -0.13 -0.02 11 1 -0.16 -0.08 -0.07 -0.09 -0.15 0.24 -0.07 -0.14 0.23 12 1 -0.03 0.12 0.27 -0.14 0.14 0.09 -0.14 0.12 0.07 13 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 14 1 -0.04 -0.08 0.00 -0.05 -0.08 0.01 -0.04 -0.07 0.01 15 1 0.07 0.05 -0.01 -0.04 -0.02 0.01 -0.06 -0.04 -0.02 16 1 0.05 -0.06 -0.07 -0.02 0.02 0.02 -0.04 0.04 0.03 17 1 0.07 0.05 -0.01 0.04 0.02 -0.01 -0.06 -0.04 -0.02 18 1 0.05 -0.06 -0.07 0.02 -0.02 -0.02 -0.04 0.04 0.03 19 6 0.01 -0.02 -0.01 -0.00 -0.01 0.02 0.00 0.01 -0.02 20 1 0.12 0.25 -0.00 -0.20 0.12 0.02 0.18 -0.13 -0.02 21 1 -0.03 0.12 0.27 0.14 -0.14 -0.09 -0.14 0.12 0.07 22 1 -0.16 -0.08 -0.07 0.09 0.15 -0.24 -0.07 -0.14 0.23 23 6 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.01 0.01 -0.02 24 1 0.22 0.26 -0.02 0.29 -0.09 -0.01 -0.31 0.08 0.01 25 1 0.02 -0.17 -0.13 0.08 0.16 -0.33 -0.09 -0.16 0.35 26 1 0.13 0.04 0.29 -0.22 0.08 -0.04 0.22 -0.08 0.03 27 8 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 28 1 -0.04 -0.08 0.00 0.05 0.08 -0.01 -0.04 -0.07 0.01 61 62 63 AU AG AG Frequencies -- 3039.5040 3039.7378 3042.3801 Red. masses -- 1.0365 1.0365 1.0471 Frc consts -- 5.6417 5.6426 5.7103 IR Inten -- 47.2303 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 0.01 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.01 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.00 0.01 0.01 -0.00 0.01 0.01 0.01 -0.02 -0.02 6 1 -0.02 0.00 -0.21 -0.02 0.00 -0.20 0.03 -0.00 0.36 7 1 -0.07 -0.13 0.06 -0.07 -0.13 0.06 0.12 0.23 -0.10 8 1 0.12 0.00 0.04 0.11 0.00 0.03 -0.23 -0.00 -0.06 9 6 -0.03 0.00 -0.02 -0.03 0.00 -0.02 -0.01 0.00 -0.00 10 1 0.01 -0.01 0.43 0.01 -0.01 0.44 0.00 -0.00 0.12 11 1 0.14 -0.27 -0.12 0.14 -0.27 -0.12 0.04 -0.08 -0.03 12 1 0.17 0.27 -0.11 0.17 0.28 -0.11 0.04 0.07 -0.03 13 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 -0.03 0.05 0.02 -0.03 0.04 0.01 -0.20 0.33 0.11 16 1 -0.02 -0.03 0.01 -0.02 -0.04 0.02 -0.11 -0.18 0.07 17 1 -0.03 0.05 0.02 0.03 -0.04 -0.01 0.20 -0.33 -0.11 18 1 -0.02 -0.03 0.01 0.02 0.04 -0.02 0.11 0.18 -0.07 19 6 -0.03 0.00 -0.02 0.03 -0.00 0.02 0.01 -0.00 0.00 20 1 0.01 -0.01 0.43 -0.01 0.01 -0.44 -0.00 0.00 -0.12 21 1 0.17 0.27 -0.11 -0.17 -0.28 0.11 -0.04 -0.07 0.03 22 1 0.14 -0.27 -0.12 -0.14 0.27 0.12 -0.04 0.08 0.03 23 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.02 24 1 -0.02 0.00 -0.21 0.02 -0.00 0.20 -0.03 0.00 -0.36 25 1 0.12 0.00 0.04 -0.11 -0.00 -0.03 0.23 0.00 0.06 26 1 -0.07 -0.13 0.06 0.07 0.13 -0.06 -0.12 -0.23 0.10 27 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 28 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 64 65 66 AU AG AU Frequencies -- 3046.4348 3053.1096 3055.8447 Red. masses -- 1.0385 1.0529 1.0608 Frc consts -- 5.6785 5.7826 5.8365 IR Inten -- 76.3598 0.0000 78.9020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.01 -0.00 -0.00 -0.03 0.01 0.02 0.04 -0.01 -0.02 3 6 0.01 -0.00 -0.00 0.03 -0.01 -0.02 0.04 -0.01 -0.02 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.01 -0.02 -0.02 -0.00 0.02 0.02 -0.00 0.00 0.00 6 1 0.03 -0.00 0.46 -0.02 0.00 -0.30 -0.00 -0.00 -0.03 7 1 0.15 0.30 -0.13 -0.10 -0.19 0.08 -0.01 -0.01 0.01 8 1 -0.26 -0.00 -0.07 0.14 0.00 0.04 0.06 0.00 0.02 9 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 10 1 0.00 -0.00 0.19 -0.00 0.00 -0.16 -0.00 0.00 -0.09 11 1 0.06 -0.12 -0.05 -0.05 0.09 0.04 -0.02 0.03 0.01 12 1 0.07 0.12 -0.05 -0.06 -0.10 0.04 -0.02 -0.04 0.02 13 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.03 0.05 0.02 -0.23 0.38 0.13 -0.29 0.48 0.16 16 1 -0.03 -0.05 0.02 -0.12 -0.21 0.08 -0.18 -0.30 0.13 17 1 -0.03 0.05 0.02 0.23 -0.38 -0.13 -0.29 0.48 0.16 18 1 -0.03 -0.05 0.02 0.12 0.21 -0.08 -0.18 -0.30 0.13 19 6 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.01 20 1 0.00 -0.00 0.19 0.00 -0.00 0.16 -0.00 0.00 -0.09 21 1 0.07 0.12 -0.05 0.06 0.10 -0.04 -0.02 -0.04 0.02 22 1 0.06 -0.12 -0.05 0.05 -0.09 -0.04 -0.02 0.03 0.01 23 6 0.01 -0.02 -0.02 0.00 -0.02 -0.02 -0.00 0.00 0.00 24 1 0.03 -0.00 0.46 0.02 -0.00 0.30 -0.00 -0.00 -0.03 25 1 -0.26 -0.00 -0.07 -0.14 -0.00 -0.04 0.06 0.00 0.02 26 1 0.15 0.30 -0.13 0.10 0.19 -0.08 -0.01 -0.01 0.01 27 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 67 68 69 AG AU AG Frequencies -- 3087.7392 3102.8400 3102.9329 Red. masses -- 1.0987 1.1012 1.1012 Frc consts -- 6.1718 6.2467 6.2470 IR Inten -- 0.0000 10.6813 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.01 0.06 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 3 6 -0.01 -0.06 0.01 -0.00 -0.01 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 0.01 0.00 0.00 0.00 0.02 -0.04 -0.00 -0.02 0.04 6 1 0.00 0.00 -0.01 0.03 0.00 0.34 -0.02 -0.00 -0.31 7 1 -0.01 -0.03 0.01 -0.15 -0.29 0.11 0.14 0.28 -0.11 8 1 -0.05 0.00 -0.01 0.12 0.01 0.02 -0.10 -0.01 -0.02 9 6 -0.00 0.01 -0.00 -0.02 -0.01 0.04 0.02 0.01 -0.04 10 1 0.00 0.00 0.02 -0.01 0.01 -0.34 0.01 -0.01 0.38 11 1 0.02 -0.04 -0.02 0.08 -0.15 -0.05 -0.08 0.15 0.05 12 1 -0.02 -0.03 0.01 0.14 0.23 -0.08 -0.16 -0.26 0.09 13 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -0.17 0.26 0.10 -0.03 0.05 0.02 0.01 -0.01 -0.00 16 1 0.31 0.49 -0.22 0.07 0.11 -0.05 -0.00 -0.01 0.00 17 1 0.17 -0.26 -0.10 -0.03 0.05 0.02 -0.01 0.01 0.00 18 1 -0.31 -0.49 0.22 0.07 0.11 -0.05 0.00 0.01 -0.00 19 6 0.00 -0.01 0.00 -0.02 -0.01 0.04 -0.02 -0.01 0.04 20 1 -0.00 -0.00 -0.02 -0.01 0.01 -0.34 -0.01 0.01 -0.38 21 1 0.02 0.03 -0.01 0.14 0.23 -0.08 0.16 0.26 -0.09 22 1 -0.02 0.04 0.02 0.08 -0.15 -0.05 0.08 -0.15 -0.05 23 6 -0.01 -0.00 -0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 24 1 -0.00 -0.00 0.01 0.03 0.00 0.34 0.02 0.00 0.31 25 1 0.05 -0.00 0.01 0.12 0.01 0.02 0.10 0.01 0.02 26 1 0.01 0.03 -0.01 -0.15 -0.29 0.11 -0.14 -0.28 0.11 27 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 70 71 72 AU AG AU Frequencies -- 3105.3516 3108.4399 3109.7766 Red. masses -- 1.1025 1.1001 1.1006 Frc consts -- 6.2640 6.2625 6.2708 IR Inten -- 81.5462 0.0000 159.6954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.01 -0.05 0.01 -0.00 -0.00 0.00 0.01 0.04 -0.00 3 6 -0.01 -0.05 0.01 0.00 0.00 -0.00 0.01 0.04 -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 0.01 -0.02 -0.00 0.03 -0.04 0.00 0.02 -0.03 6 1 0.01 0.00 0.16 0.03 0.00 0.35 0.02 0.00 0.29 7 1 -0.05 -0.10 0.04 -0.16 -0.31 0.12 -0.14 -0.28 0.11 8 1 0.08 0.00 0.02 0.14 0.01 0.03 0.09 0.00 0.02 9 6 0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 -0.01 -0.03 10 1 0.01 -0.00 0.27 0.01 -0.01 0.34 0.01 -0.01 0.26 11 1 -0.03 0.05 0.01 -0.09 0.18 0.07 -0.12 0.22 0.09 12 1 -0.15 -0.24 0.09 -0.12 -0.20 0.07 -0.05 -0.09 0.03 13 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.15 0.24 0.08 -0.00 0.00 0.00 0.10 -0.16 -0.06 16 1 0.23 0.35 -0.15 -0.01 -0.02 0.01 -0.17 -0.26 0.11 17 1 -0.15 0.24 0.08 0.00 -0.00 -0.00 0.10 -0.16 -0.06 18 1 0.23 0.35 -0.15 0.01 0.02 -0.01 -0.17 -0.26 0.11 19 6 0.01 0.02 -0.03 -0.02 -0.00 0.04 0.01 -0.01 -0.03 20 1 0.01 -0.00 0.27 -0.01 0.01 -0.34 0.01 -0.01 0.26 21 1 -0.15 -0.24 0.09 0.12 0.20 -0.07 -0.05 -0.09 0.03 22 1 -0.03 0.05 0.01 0.09 -0.18 -0.07 -0.12 0.22 0.09 23 6 -0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 0.02 -0.03 24 1 0.01 0.00 0.16 -0.03 -0.00 -0.35 0.02 0.00 0.29 25 1 0.08 0.00 0.02 -0.14 -0.01 -0.03 0.09 0.00 0.02 26 1 -0.05 -0.10 0.04 0.16 0.31 -0.12 -0.14 -0.28 0.11 27 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 73 74 75 AG AU AU Frequencies -- 3121.0120 3121.7786 3132.4221 Red. masses -- 1.1030 1.1027 1.1013 Frc consts -- 6.3299 6.3316 6.3667 IR Inten -- 0.0000 146.5176 89.5161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.01 -0.00 -0.00 -0.02 0.00 -0.00 0.01 0.00 3 6 -0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.00 0.01 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 -0.06 -0.02 -0.01 6 1 -0.00 0.00 -0.04 -0.00 -0.00 -0.04 -0.00 -0.01 0.11 7 1 0.01 0.01 -0.00 0.03 0.05 -0.02 0.13 0.27 -0.11 8 1 -0.06 -0.00 -0.01 -0.01 -0.00 -0.00 0.59 -0.00 0.16 9 6 0.00 -0.06 -0.01 0.00 -0.06 -0.01 -0.00 -0.00 0.00 10 1 0.00 -0.01 0.06 0.00 -0.01 0.05 0.00 -0.00 -0.01 11 1 -0.25 0.44 0.19 -0.24 0.42 0.18 0.00 -0.00 -0.00 12 1 0.23 0.35 -0.14 0.22 0.34 -0.14 0.01 0.01 -0.00 13 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 -0.02 0.03 0.01 -0.06 0.09 0.03 0.03 -0.05 -0.02 16 1 0.02 0.04 -0.02 0.07 0.12 -0.05 -0.01 -0.01 0.01 17 1 0.02 -0.03 -0.01 -0.06 0.09 0.03 0.03 -0.05 -0.02 18 1 -0.02 -0.04 0.02 0.07 0.12 -0.05 -0.01 -0.01 0.01 19 6 -0.00 0.06 0.01 0.00 -0.06 -0.01 -0.00 -0.00 0.00 20 1 -0.00 0.01 -0.06 0.00 -0.01 0.05 0.00 -0.00 -0.01 21 1 -0.23 -0.35 0.14 0.22 0.34 -0.14 0.01 0.01 -0.00 22 1 0.25 -0.44 -0.19 -0.24 0.42 0.18 0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.06 -0.02 -0.01 24 1 0.00 -0.00 0.04 -0.00 -0.00 -0.04 -0.00 -0.01 0.11 25 1 0.06 0.00 0.01 -0.01 -0.00 -0.00 0.59 -0.00 0.16 26 1 -0.01 -0.01 0.00 0.03 0.05 -0.02 0.13 0.27 -0.11 27 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 76 77 78 AG AG AU Frequencies -- 3132.4901 3724.9310 3724.9406 Red. masses -- 1.1013 1.0661 1.0661 Frc consts -- 6.3668 8.7151 8.7154 IR Inten -- 0.0000 0.0000 32.3092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.01 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 -0.06 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 -0.00 -0.00 0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 0.13 0.27 -0.12 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.59 -0.00 0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.01 0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.02 0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 8 0.00 0.00 -0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 14 1 -0.00 0.00 0.00 -0.00 -0.00 0.71 -0.00 -0.00 0.71 15 1 -0.03 0.05 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.02 0.03 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.03 -0.05 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.02 -0.03 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 -0.02 -0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.06 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.00 0.00 -0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 -0.59 0.00 -0.15 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 1 -0.13 -0.27 0.12 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 8 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.00 0.00 -0.04 28 1 0.00 -0.00 -0.00 0.00 0.00 -0.71 -0.00 -0.00 0.71 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 8 and mass 15.99491 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 146.13068 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 777.525706 2901.976936 2932.937282 X 0.357785 0.785302 0.505264 Y 0.016709 -0.546379 0.837372 Z 0.933655 -0.291156 -0.208607 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11140 0.02985 0.02953 Rotational constants (GHZ): 2.32113 0.62190 0.61534 Zero-point vibrational energy 666740.3 (Joules/Mol) 159.35476 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 38.80 101.59 176.41 184.85 313.35 (Kelvin) 345.41 353.75 377.13 389.35 408.17 422.18 431.89 487.53 505.16 538.24 573.59 628.20 658.62 689.14 742.37 792.63 1081.12 1111.64 1135.86 1318.66 1329.39 1337.77 1346.57 1359.19 1385.99 1435.52 1474.24 1511.47 1548.97 1607.60 1683.35 1686.07 1704.69 1759.21 1779.83 1845.37 1925.53 1949.54 1995.50 2011.08 2045.83 2048.33 2049.21 2072.13 2074.42 2151.23 2164.59 2166.14 2172.10 2177.76 2182.55 2192.57 2192.69 2205.03 2206.90 4373.17 4373.50 4377.31 4383.14 4392.74 4396.68 4442.57 4464.29 4464.43 4467.91 4472.35 4474.27 4490.44 4491.54 4506.86 4506.95 5359.34 5359.36 Zero-point correction= 0.253948 (Hartree/Particle) Thermal correction to Energy= 0.267035 Thermal correction to Enthalpy= 0.267980 Thermal correction to Gibbs Free Energy= 0.215384 Sum of electronic and zero-point Energies= -465.889741 Sum of electronic and thermal Energies= -465.876654 Sum of electronic and thermal Enthalpies= -465.875709 Sum of electronic and thermal Free Energies= -465.928305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.567 49.511 110.698 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.849 Rotational 0.889 2.981 30.271 Vibrational 165.790 43.549 39.578 Vibration 1 0.593 1.984 6.041 Vibration 2 0.598 1.968 4.136 Vibration 3 0.610 1.930 3.059 Vibration 4 0.611 1.925 2.969 Vibration 5 0.646 1.814 1.977 Vibration 6 0.657 1.779 1.802 Vibration 7 0.660 1.770 1.760 Vibration 8 0.669 1.742 1.648 Vibration 9 0.674 1.727 1.592 Vibration 10 0.682 1.704 1.511 Vibration 11 0.688 1.686 1.454 Vibration 12 0.693 1.673 1.416 Vibration 13 0.719 1.598 1.218 Vibration 14 0.728 1.573 1.161 Vibration 15 0.745 1.525 1.063 Vibration 16 0.765 1.473 0.968 Vibration 17 0.797 1.390 0.837 Vibration 18 0.816 1.344 0.773 Vibration 19 0.835 1.297 0.713 Vibration 20 0.871 1.215 0.619 Vibration 21 0.906 1.138 0.542 Q Log10(Q) Ln(Q) Total Bot 0.852219D-99 -99.069449 -228.115835 Total V=0 0.547530D+18 17.738408 40.844194 Vib (Bot) 0.133286-112 -112.875216 -259.904789 Vib (Bot) 1 0.767815D+01 0.885257 2.038378 Vib (Bot) 2 0.292065D+01 0.465480 1.071807 Vib (Bot) 3 0.166571D+01 0.221598 0.510249 Vib (Bot) 4 0.158741D+01 0.200688 0.462101 Vib (Bot) 5 0.909060D+00 -0.041407 -0.095344 Vib (Bot) 6 0.816729D+00 -0.087922 -0.202448 Vib (Bot) 7 0.795350D+00 -0.099442 -0.228974 Vib (Bot) 8 0.740228D+00 -0.130635 -0.300797 Vib (Bot) 9 0.713949D+00 -0.146333 -0.336944 Vib (Bot) 10 0.676389D+00 -0.169803 -0.390986 Vib (Bot) 11 0.650501D+00 -0.186752 -0.430012 Vib (Bot) 12 0.633486D+00 -0.198263 -0.456517 Vib (Bot) 13 0.548376D+00 -0.260922 -0.600794 Vib (Bot) 14 0.525107D+00 -0.279752 -0.644152 Vib (Bot) 15 0.485297D+00 -0.313992 -0.722994 Vib (Bot) 16 0.447521D+00 -0.349187 -0.804032 Vib (Bot) 17 0.396988D+00 -0.401223 -0.923850 Vib (Bot) 18 0.372249D+00 -0.429167 -0.988194 Vib (Bot) 19 0.349482D+00 -0.456575 -1.051304 Vib (Bot) 20 0.313984D+00 -0.503092 -1.158413 Vib (Bot) 21 0.284613D+00 -0.545745 -1.256625 Vib (V=0) 0.856330D+04 3.932641 9.055240 Vib (V=0) 1 0.819441D+01 0.913518 2.103452 Vib (V=0) 2 0.346314D+01 0.539470 1.242176 Vib (V=0) 3 0.223913D+01 0.350079 0.806088 Vib (V=0) 4 0.216429D+01 0.335315 0.772092 Vib (V=0) 5 0.153749D+01 0.186813 0.430153 Vib (V=0) 6 0.145763D+01 0.163646 0.376809 Vib (V=0) 7 0.143946D+01 0.158199 0.364266 Vib (V=0) 8 0.139327D+01 0.144036 0.331656 Vib (V=0) 9 0.137162D+01 0.137234 0.315993 Vib (V=0) 10 0.134113D+01 0.127471 0.293514 Vib (V=0) 11 0.132046D+01 0.120725 0.277979 Vib (V=0) 12 0.130703D+01 0.116287 0.267761 Vib (V=0) 13 0.124210D+01 0.094157 0.216805 Vib (V=0) 14 0.122508D+01 0.088164 0.203004 Vib (V=0) 15 0.119679D+01 0.078017 0.179641 Vib (V=0) 16 0.117103D+01 0.068566 0.157880 Vib (V=0) 17 0.113844D+01 0.056308 0.129655 Vib (V=0) 18 0.112335D+01 0.050516 0.116318 Vib (V=0) 19 0.111003D+01 0.045335 0.104388 Vib (V=0) 20 0.109041D+01 0.037591 0.086555 Vib (V=0) 21 0.107533D+01 0.031542 0.072627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.694330D+08 7.841566 18.055873 Rotational 0.920876D+06 5.964201 13.733081 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007192 0.000013136 -0.000013601 2 6 0.000013254 0.000001122 0.000050615 3 6 -0.000013254 -0.000001122 -0.000050615 4 6 -0.000007192 -0.000013136 0.000013601 5 6 -0.000005479 0.000018717 0.000007340 6 1 -0.000003625 0.000002803 0.000000790 7 1 -0.000001301 0.000000237 -0.000003286 8 1 -0.000000236 -0.000006377 -0.000002481 9 6 0.000011033 0.000010622 0.000007703 10 1 0.000002882 0.000002893 -0.000001401 11 1 -0.000001686 0.000010479 -0.000003957 12 1 -0.000005258 0.000008939 -0.000004194 13 8 0.000017046 0.000014863 -0.000011073 14 1 0.000002596 -0.000002702 0.000012935 15 1 0.000002859 0.000004170 0.000003501 16 1 -0.000003806 0.000002850 0.000004448 17 1 -0.000002859 -0.000004170 -0.000003501 18 1 0.000003806 -0.000002850 -0.000004448 19 6 -0.000011033 -0.000010622 -0.000007703 20 1 -0.000002882 -0.000002893 0.000001401 21 1 0.000005258 -0.000008939 0.000004194 22 1 0.000001686 -0.000010479 0.000003957 23 6 0.000005479 -0.000018717 -0.000007340 24 1 0.000003625 -0.000002803 -0.000000790 25 1 0.000000236 0.000006377 0.000002481 26 1 0.000001301 -0.000000237 0.000003286 27 8 -0.000017046 -0.000014863 0.000011073 28 1 -0.000002596 0.000002702 -0.000012935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050615 RMS 0.000011046 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025215 RMS 0.000004972 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 --- 0.00108 0.00184 0.00220 0.00313 0.00316 Eigenvalues --- 0.00338 0.00340 0.00398 0.00458 0.03448 Eigenvalues --- 0.03786 0.03929 0.04014 0.04156 0.04187 Eigenvalues --- 0.04597 0.04606 0.04651 0.04658 0.04681 Eigenvalues --- 0.04696 0.04786 0.04787 0.06526 0.06755 Eigenvalues --- 0.06837 0.07038 0.07451 0.07880 0.10123 Eigenvalues --- 0.12379 0.12405 0.12508 0.12613 0.12697 Eigenvalues --- 0.12756 0.12767 0.13507 0.14092 0.14455 Eigenvalues --- 0.14555 0.14560 0.14640 0.16998 0.17074 Eigenvalues --- 0.17865 0.18015 0.19054 0.19284 0.21052 Eigenvalues --- 0.22707 0.26394 0.26856 0.27020 0.27515 Eigenvalues --- 0.27881 0.29265 0.31594 0.33163 0.33276 Eigenvalues --- 0.33420 0.33459 0.33519 0.33543 0.33809 Eigenvalues --- 0.33836 0.33947 0.33969 0.34062 0.34229 Eigenvalues --- 0.34453 0.34454 0.34882 0.34924 0.35511 Eigenvalues --- 0.35660 0.49955 0.49958 Angle between quadratic step and forces= 73.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017668 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91315 0.00003 0.00000 0.00012 0.00012 2.91327 R2 2.90418 0.00000 0.00000 0.00002 0.00002 2.90419 R3 2.90366 0.00001 0.00000 0.00005 0.00005 2.90371 R4 2.72964 -0.00001 0.00000 -0.00007 -0.00007 2.72957 R5 2.90034 -0.00002 0.00000 -0.00009 -0.00009 2.90025 R6 2.07304 -0.00000 0.00000 -0.00001 -0.00001 2.07303 R7 2.07078 -0.00000 0.00000 -0.00001 -0.00001 2.07077 R8 2.91315 0.00003 0.00000 0.00012 0.00012 2.91327 R9 2.07304 -0.00000 0.00000 -0.00001 -0.00001 2.07303 R10 2.07078 -0.00000 0.00000 -0.00001 -0.00001 2.07077 R11 2.90366 0.00001 0.00000 0.00005 0.00005 2.90371 R12 2.90418 0.00000 0.00000 0.00002 0.00002 2.90419 R13 2.72964 -0.00001 0.00000 -0.00007 -0.00007 2.72957 R14 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 R15 2.07138 0.00000 0.00000 -0.00000 -0.00000 2.07138 R16 2.06719 -0.00000 0.00000 -0.00000 -0.00000 2.06719 R17 2.07383 0.00000 0.00000 -0.00000 -0.00000 2.07382 R18 2.07020 -0.00000 0.00000 -0.00001 -0.00001 2.07019 R19 2.07130 -0.00000 0.00000 -0.00001 -0.00001 2.07129 R20 1.83560 0.00001 0.00000 0.00002 0.00002 1.83563 R21 2.07383 0.00000 0.00000 -0.00000 -0.00000 2.07382 R22 2.07130 -0.00000 0.00000 -0.00001 -0.00001 2.07129 R23 2.07020 -0.00000 0.00000 -0.00001 -0.00001 2.07019 R24 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 R25 2.06719 -0.00000 0.00000 -0.00000 -0.00000 2.06719 R26 2.07138 0.00000 0.00000 -0.00000 -0.00000 2.07138 R27 1.83560 0.00001 0.00000 0.00002 0.00002 1.83563 A1 1.91203 0.00000 0.00000 -0.00001 -0.00001 1.91202 A2 1.96770 -0.00000 0.00000 -0.00003 -0.00003 1.96767 A3 1.84329 -0.00000 0.00000 -0.00001 -0.00001 1.84328 A4 1.92221 -0.00000 0.00000 -0.00001 -0.00001 1.92220 A5 1.90401 -0.00000 0.00000 -0.00000 -0.00000 1.90401 A6 1.91234 0.00000 0.00000 0.00005 0.00005 1.91239 A7 2.01295 -0.00000 0.00000 -0.00003 -0.00003 2.01291 A8 1.86547 -0.00000 0.00000 -0.00004 -0.00004 1.86543 A9 1.89173 -0.00000 0.00000 -0.00005 -0.00005 1.89168 A10 1.91401 0.00000 0.00000 0.00005 0.00005 1.91406 A11 1.91056 0.00000 0.00000 0.00005 0.00005 1.91060 A12 1.86303 0.00000 0.00000 0.00003 0.00003 1.86306 A13 2.01295 -0.00000 0.00000 -0.00003 -0.00003 2.01291 A14 1.91401 0.00000 0.00000 0.00005 0.00005 1.91406 A15 1.91056 0.00000 0.00000 0.00005 0.00005 1.91060 A16 1.86547 -0.00000 0.00000 -0.00004 -0.00004 1.86543 A17 1.89173 -0.00000 0.00000 -0.00005 -0.00005 1.89168 A18 1.86303 0.00000 0.00000 0.00003 0.00003 1.86306 A19 1.96770 -0.00000 0.00000 -0.00003 -0.00003 1.96767 A20 1.91203 0.00000 0.00000 -0.00001 -0.00001 1.91202 A21 1.84329 -0.00000 0.00000 -0.00001 -0.00001 1.84328 A22 1.92221 -0.00000 0.00000 -0.00001 -0.00001 1.92220 A23 1.91234 0.00000 0.00000 0.00005 0.00005 1.91239 A24 1.90401 -0.00000 0.00000 -0.00000 -0.00000 1.90401 A25 1.92479 0.00001 0.00000 0.00003 0.00003 1.92482 A26 1.94099 -0.00001 0.00000 -0.00005 -0.00005 1.94094 A27 1.94149 -0.00001 0.00000 -0.00005 -0.00005 1.94144 A28 1.87911 0.00000 0.00000 0.00003 0.00003 1.87914 A29 1.88238 0.00000 0.00000 0.00001 0.00001 1.88239 A30 1.89291 0.00001 0.00000 0.00004 0.00004 1.89295 A31 1.93076 0.00000 0.00000 0.00001 0.00001 1.93077 A32 1.92698 -0.00001 0.00000 -0.00005 -0.00005 1.92693 A33 1.94308 -0.00000 0.00000 -0.00002 -0.00002 1.94305 A34 1.88824 0.00000 0.00000 -0.00000 -0.00000 1.88824 A35 1.88054 0.00000 0.00000 0.00005 0.00005 1.88060 A36 1.89254 0.00000 0.00000 0.00002 0.00002 1.89256 A37 1.86977 0.00001 0.00000 0.00007 0.00007 1.86984 A38 1.93076 0.00000 0.00000 0.00001 0.00001 1.93077 A39 1.94308 -0.00000 0.00000 -0.00002 -0.00002 1.94305 A40 1.92698 -0.00001 0.00000 -0.00005 -0.00005 1.92693 A41 1.88054 0.00000 0.00000 0.00005 0.00005 1.88060 A42 1.88824 0.00000 0.00000 -0.00000 -0.00000 1.88824 A43 1.89254 0.00000 0.00000 0.00002 0.00002 1.89256 A44 1.92479 0.00001 0.00000 0.00003 0.00003 1.92482 A45 1.94149 -0.00001 0.00000 -0.00005 -0.00005 1.94144 A46 1.94099 -0.00001 0.00000 -0.00005 -0.00005 1.94094 A47 1.88238 0.00000 0.00000 0.00001 0.00001 1.88239 A48 1.87911 0.00000 0.00000 0.00003 0.00003 1.87914 A49 1.89291 0.00001 0.00000 0.00004 0.00004 1.89295 A50 1.86977 0.00001 0.00000 0.00007 0.00007 1.86984 D1 -3.08972 0.00000 0.00000 0.00009 0.00009 -3.08964 D2 -0.95705 0.00000 0.00000 0.00010 0.00010 -0.95696 D3 1.04516 0.00000 0.00000 0.00009 0.00009 1.04525 D4 1.04637 0.00000 0.00000 0.00012 0.00012 1.04649 D5 -3.10414 0.00000 0.00000 0.00013 0.00013 -3.10402 D6 -1.10193 0.00000 0.00000 0.00012 0.00012 -1.10181 D7 -1.04135 -0.00000 0.00000 0.00008 0.00008 -1.04127 D8 1.09132 -0.00000 0.00000 0.00009 0.00009 1.09141 D9 3.09354 -0.00000 0.00000 0.00008 0.00008 3.09361 D10 3.09226 -0.00000 0.00000 -0.00041 -0.00041 3.09185 D11 -1.10045 0.00000 0.00000 -0.00035 -0.00035 -1.10080 D12 1.00262 -0.00000 0.00000 -0.00038 -0.00038 1.00224 D13 -1.01714 -0.00000 0.00000 -0.00045 -0.00045 -1.01759 D14 1.07334 -0.00000 0.00000 -0.00039 -0.00039 1.07295 D15 -3.10677 -0.00000 0.00000 -0.00042 -0.00042 -3.10720 D16 1.08235 -0.00000 0.00000 -0.00039 -0.00039 1.08196 D17 -3.11036 0.00000 0.00000 -0.00033 -0.00033 -3.11069 D18 -1.00729 -0.00000 0.00000 -0.00036 -0.00036 -1.00765 D19 3.10603 0.00000 0.00000 0.00015 0.00015 3.10618 D20 -1.08935 0.00000 0.00000 0.00014 0.00014 -1.08921 D21 1.02264 -0.00000 0.00000 0.00012 0.00012 1.02276 D22 0.96463 0.00000 0.00000 0.00018 0.00018 0.96481 D23 3.05243 0.00000 0.00000 0.00018 0.00018 3.05261 D24 -1.11876 -0.00000 0.00000 0.00015 0.00015 -1.11861 D25 -1.12983 0.00000 0.00000 0.00015 0.00015 -1.12968 D26 0.95797 0.00000 0.00000 0.00015 0.00015 0.95812 D27 3.06996 -0.00000 0.00000 0.00013 0.00013 3.07009 D28 3.13802 -0.00000 0.00000 -0.00004 -0.00004 3.13798 D29 -1.09139 -0.00000 0.00000 -0.00005 -0.00005 -1.09145 D30 1.01415 0.00000 0.00000 -0.00003 -0.00003 1.01412 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -1.03514 -0.00000 0.00000 -0.00004 -0.00004 -1.03518 D33 1.00331 0.00000 0.00000 0.00006 0.00006 1.00336 D34 1.03514 0.00000 0.00000 0.00004 0.00004 1.03518 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -1.10314 0.00000 0.00000 0.00009 0.00009 -1.10305 D37 -1.00331 -0.00000 0.00000 -0.00006 -0.00006 -1.00336 D38 1.10314 -0.00000 0.00000 -0.00009 -0.00009 1.10305 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -1.04637 -0.00000 0.00000 -0.00012 -0.00012 -1.04649 D41 3.08972 -0.00000 0.00000 -0.00009 -0.00009 3.08964 D42 1.04135 0.00000 0.00000 -0.00008 -0.00008 1.04127 D43 3.10414 -0.00000 0.00000 -0.00013 -0.00013 3.10402 D44 0.95705 -0.00000 0.00000 -0.00010 -0.00010 0.95696 D45 -1.09132 0.00000 0.00000 -0.00009 -0.00009 -1.09141 D46 1.10193 -0.00000 0.00000 -0.00012 -0.00012 1.10181 D47 -1.04516 -0.00000 0.00000 -0.00009 -0.00009 -1.04525 D48 -3.09354 0.00000 0.00000 -0.00008 -0.00008 -3.09361 D49 -3.10603 -0.00000 0.00000 -0.00015 -0.00015 -3.10618 D50 -1.02264 0.00000 0.00000 -0.00012 -0.00012 -1.02276 D51 1.08935 -0.00000 0.00000 -0.00014 -0.00014 1.08921 D52 -0.96463 -0.00000 0.00000 -0.00018 -0.00018 -0.96481 D53 1.11876 0.00000 0.00000 -0.00015 -0.00015 1.11861 D54 -3.05243 -0.00000 0.00000 -0.00018 -0.00018 -3.05261 D55 1.12983 -0.00000 0.00000 -0.00015 -0.00015 1.12968 D56 -3.06996 0.00000 0.00000 -0.00013 -0.00013 -3.07009 D57 -0.95797 -0.00000 0.00000 -0.00015 -0.00015 -0.95812 D58 -3.09226 0.00000 0.00000 0.00041 0.00041 -3.09185 D59 -1.00262 0.00000 0.00000 0.00038 0.00038 -1.00224 D60 1.10045 -0.00000 0.00000 0.00035 0.00035 1.10080 D61 1.01714 0.00000 0.00000 0.00045 0.00045 1.01759 D62 3.10677 0.00000 0.00000 0.00042 0.00042 3.10720 D63 -1.07334 0.00000 0.00000 0.00039 0.00039 -1.07295 D64 -1.08235 0.00000 0.00000 0.00039 0.00039 -1.08196 D65 1.00729 0.00000 0.00000 0.00036 0.00036 1.00765 D66 3.11036 -0.00000 0.00000 0.00033 0.00033 3.11069 D67 -3.13802 0.00000 0.00000 0.00004 0.00004 -3.13798 D68 -1.01415 -0.00000 0.00000 0.00003 0.00003 -1.01412 D69 1.09139 0.00000 0.00000 0.00005 0.00005 1.09145 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000789 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.632087D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5416 -DE/DX = 0.0 ! ! R2 R(1,19) 1.5368 -DE/DX = 0.0 ! ! R3 R(1,23) 1.5366 -DE/DX = 0.0 ! ! R4 R(1,27) 1.4445 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5348 -DE/DX = 0.0 ! ! R6 R(2,17) 1.097 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5416 -DE/DX = 0.0 ! ! R9 R(3,15) 1.097 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0958 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5366 -DE/DX = 0.0 ! ! R12 R(4,9) 1.5368 -DE/DX = 0.0 ! ! R13 R(4,13) 1.4445 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0974 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0961 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0939 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0961 -DE/DX = 0.0 ! ! R20 R(13,14) 0.9714 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0974 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0961 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0955 -DE/DX = 0.0 ! ! R24 R(23,24) 1.0974 -DE/DX = 0.0 ! ! R25 R(23,25) 1.0939 -DE/DX = 0.0 ! ! R26 R(23,26) 1.0961 -DE/DX = 0.0 ! ! R27 R(27,28) 0.9714 -DE/DX = 0.0 ! ! A1 A(2,1,19) 109.5512 -DE/DX = 0.0 ! ! A2 A(2,1,23) 112.7407 -DE/DX = 0.0 ! ! A3 A(2,1,27) 105.6125 -DE/DX = 0.0 ! ! A4 A(19,1,23) 110.1342 -DE/DX = 0.0 ! ! A5 A(19,1,27) 109.092 -DE/DX = 0.0 ! ! A6 A(23,1,27) 109.5688 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3333 -DE/DX = 0.0 ! ! A8 A(1,2,17) 106.8835 -DE/DX = 0.0 ! ! A9 A(1,2,18) 108.3883 -DE/DX = 0.0 ! ! A10 A(3,2,17) 109.6646 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.4669 -DE/DX = 0.0 ! ! A12 A(17,2,18) 106.7435 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.3333 -DE/DX = 0.0 ! ! A14 A(2,3,15) 109.6646 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.4669 -DE/DX = 0.0 ! ! A16 A(4,3,15) 106.8835 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.3883 -DE/DX = 0.0 ! ! A18 A(15,3,16) 106.7435 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.7407 -DE/DX = 0.0 ! ! A20 A(3,4,9) 109.5512 -DE/DX = 0.0 ! ! A21 A(3,4,13) 105.6125 -DE/DX = 0.0 ! ! A22 A(5,4,9) 110.1342 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.5688 -DE/DX = 0.0 ! ! A24 A(9,4,13) 109.092 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.2825 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.2108 -DE/DX = 0.0 ! ! A27 A(4,5,8) 111.239 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.6649 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.8523 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.4559 -DE/DX = 0.0 ! ! A31 A(4,9,10) 110.6243 -DE/DX = 0.0 ! ! A32 A(4,9,11) 110.4081 -DE/DX = 0.0 ! ! A33 A(4,9,12) 111.33 -DE/DX = 0.0 ! ! A34 A(10,9,11) 108.1881 -DE/DX = 0.0 ! ! A35 A(10,9,12) 107.7471 -DE/DX = 0.0 ! ! A36 A(11,9,12) 108.4346 -DE/DX = 0.0 ! ! A37 A(4,13,14) 107.13 -DE/DX = 0.0 ! ! A38 A(1,19,20) 110.6243 -DE/DX = 0.0 ! ! A39 A(1,19,21) 111.33 -DE/DX = 0.0 ! ! A40 A(1,19,22) 110.4081 -DE/DX = 0.0 ! ! A41 A(20,19,21) 107.7471 -DE/DX = 0.0 ! ! A42 A(20,19,22) 108.1881 -DE/DX = 0.0 ! ! A43 A(21,19,22) 108.4346 -DE/DX = 0.0 ! ! A44 A(1,23,24) 110.2825 -DE/DX = 0.0 ! ! A45 A(1,23,25) 111.239 -DE/DX = 0.0 ! ! A46 A(1,23,26) 111.2108 -DE/DX = 0.0 ! ! A47 A(24,23,25) 107.8523 -DE/DX = 0.0 ! ! A48 A(24,23,26) 107.6649 -DE/DX = 0.0 ! ! A49 A(25,23,26) 108.4559 -DE/DX = 0.0 ! ! A50 A(1,27,28) 107.13 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -177.0282 -DE/DX = 0.0 ! ! D2 D(19,1,2,17) -54.8352 -DE/DX = 0.0 ! ! D3 D(19,1,2,18) 59.8832 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) 59.9527 -DE/DX = 0.0 ! ! D5 D(23,1,2,17) -177.8544 -DE/DX = 0.0 ! ! D6 D(23,1,2,18) -63.1359 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -59.6648 -DE/DX = 0.0 ! ! D8 D(27,1,2,17) 62.5282 -DE/DX = 0.0 ! ! D9 D(27,1,2,18) 177.2466 -DE/DX = 0.0 ! ! D10 D(2,1,19,20) 177.1734 -DE/DX = 0.0 ! ! D11 D(2,1,19,21) -63.0511 -DE/DX = 0.0 ! ! D12 D(2,1,19,22) 57.4459 -DE/DX = 0.0 ! ! D13 D(23,1,19,20) -58.2776 -DE/DX = 0.0 ! ! D14 D(23,1,19,21) 61.4979 -DE/DX = 0.0 ! ! D15 D(23,1,19,22) -178.0051 -DE/DX = 0.0 ! ! D16 D(27,1,19,20) 62.0141 -DE/DX = 0.0 ! ! D17 D(27,1,19,21) -178.2105 -DE/DX = 0.0 ! ! D18 D(27,1,19,22) -57.7134 -DE/DX = 0.0 ! ! D19 D(2,1,23,24) 177.9625 -DE/DX = 0.0 ! ! D20 D(2,1,23,25) -62.4152 -DE/DX = 0.0 ! ! D21 D(2,1,23,26) 58.5929 -DE/DX = 0.0 ! ! D22 D(19,1,23,24) 55.2692 -DE/DX = 0.0 ! ! D23 D(19,1,23,25) 174.8914 -DE/DX = 0.0 ! ! D24 D(19,1,23,26) -64.1005 -DE/DX = 0.0 ! ! D25 D(27,1,23,24) -64.7345 -DE/DX = 0.0 ! ! D26 D(27,1,23,25) 54.8877 -DE/DX = 0.0 ! ! D27 D(27,1,23,26) 175.8958 -DE/DX = 0.0 ! ! D28 D(2,1,27,28) 179.7953 -DE/DX = 0.0 ! ! D29 D(19,1,27,28) -62.5323 -DE/DX = 0.0 ! ! D30 D(23,1,27,28) 58.1065 -DE/DX = 0.0 ! ! D31 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D32 D(1,2,3,15) -59.3093 -DE/DX = 0.0 ! ! D33 D(1,2,3,16) 57.4853 -DE/DX = 0.0 ! ! D34 D(17,2,3,4) 59.3093 -DE/DX = 0.0 ! ! D35 D(17,2,3,15) 180.0 -DE/DX = 0.0 ! ! D36 D(17,2,3,16) -63.2054 -DE/DX = 0.0 ! ! D37 D(18,2,3,4) -57.4853 -DE/DX = 0.0 ! ! D38 D(18,2,3,15) 63.2054 -DE/DX = 0.0 ! ! D39 D(18,2,3,16) 180.0 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -59.9527 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) 177.0282 -DE/DX = 0.0 ! ! D42 D(2,3,4,13) 59.6648 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) 177.8544 -DE/DX = 0.0 ! ! D44 D(15,3,4,9) 54.8352 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) -62.5282 -DE/DX = 0.0 ! ! D46 D(16,3,4,5) 63.1359 -DE/DX = 0.0 ! ! D47 D(16,3,4,9) -59.8832 -DE/DX = 0.0 ! ! D48 D(16,3,4,13) -177.2466 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -177.9625 -DE/DX = 0.0 ! ! D50 D(3,4,5,7) -58.5929 -DE/DX = 0.0 ! ! D51 D(3,4,5,8) 62.4152 -DE/DX = 0.0 ! ! D52 D(9,4,5,6) -55.2692 -DE/DX = 0.0 ! ! D53 D(9,4,5,7) 64.1005 -DE/DX = 0.0 ! ! D54 D(9,4,5,8) -174.8914 -DE/DX = 0.0 ! ! D55 D(13,4,5,6) 64.7345 -DE/DX = 0.0 ! ! D56 D(13,4,5,7) -175.8958 -DE/DX = 0.0 ! ! D57 D(13,4,5,8) -54.8877 -DE/DX = 0.0 ! ! D58 D(3,4,9,10) -177.1734 -DE/DX = 0.0 ! ! D59 D(3,4,9,11) -57.4459 -DE/DX = 0.0 ! ! D60 D(3,4,9,12) 63.0511 -DE/DX = 0.0 ! ! D61 D(5,4,9,10) 58.2776 -DE/DX = 0.0 ! ! D62 D(5,4,9,11) 178.0051 -DE/DX = 0.0 ! ! D63 D(5,4,9,12) -61.4979 -DE/DX = 0.0 ! ! D64 D(13,4,9,10) -62.0141 -DE/DX = 0.0 ! ! D65 D(13,4,9,11) 57.7134 -DE/DX = 0.0 ! ! D66 D(13,4,9,12) 178.2105 -DE/DX = 0.0 ! ! D67 D(3,4,13,14) -179.7953 -DE/DX = 0.0 ! ! D68 D(5,4,13,14) -58.1065 -DE/DX = 0.0 ! ! D69 D(9,4,13,14) 62.5323 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.117187D+03 0.173653D+02 0.193214D+02 aniso 0.171679D+02 0.254402D+01 0.283060D+01 xx 0.112917D+03 0.167326D+02 0.186175D+02 yx 0.110445D+01 0.163662D+00 0.182099D+00 yy 0.111380D+03 0.165048D+02 0.183640D+02 zx 0.450353D+01 0.667354D+00 0.742531D+00 zy 0.420110D-01 0.622539D-02 0.692668D-02 zz 0.127263D+03 0.188584D+02 0.209828D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C8H18O2\BESSELMAN\24-Dec-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C8H18O2 2,5-dimethylhexan-2,5-diol\\0,1\C,0.0008296095,-0.0540667 764,-0.0604724868\C,0.0269311962,-0.0144015248,1.4803668459\C,1.424994 7278,0.0144015244,2.1129664874\C,1.4510963145,0.054066776,3.6538058202 \C,0.7406529639,1.2894723588,4.2282904167\H,0.8145160333,1.2959487585, 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Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 29 minutes 34.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 29.1 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:00:36 2020.